Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_M062X_opt_tetrahydrofuran.com Output=Isavuconazole_GALJUC_2113413_M062X_opt_tetrahydrofuran.log Initial command: /opt/g16/l1.exe "/tmp/Gau-89893.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= 89895. 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 10-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=tetrahydrofuran) ---------------------------------------------------------------------- 1/7=1,18=20,19=15,26=6,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2101,71=1,72=20,74=-55,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=20/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2105,71=1,72=20,74=-55,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=20/2; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.97166 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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 = 0.00951 SCF Done: E(RM062X) = -1794.87969313 A.U. after 14 cycles NFock= 14 Conv=0.39D-08 -V/T= 2.0070 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.97434 -25.28289 -25.27000 -19.64735 -14.85399 Alpha occ. eigenvalues -- -14.79038 -14.78568 -14.77364 -14.75563 -10.64823 Alpha occ. eigenvalues -- -10.64371 -10.63766 -10.63742 -10.61831 -10.60682 Alpha occ. eigenvalues -- -10.60280 -10.60218 -10.60032 -10.59635 -10.59548 Alpha occ. eigenvalues -- -10.58818 -10.58310 -10.58231 -10.58056 -10.57982 Alpha occ. eigenvalues -- -10.57458 -10.57350 -10.57160 -10.57040 -10.56845 Alpha occ. eigenvalues -- -10.54656 -8.32060 -6.24028 -6.23804 -6.23622 Alpha occ. eigenvalues -- -1.37838 -1.37121 -1.20343 -1.16597 -1.09772 Alpha occ. eigenvalues -- -1.02493 -1.01640 -0.98896 -0.98794 -0.95169 Alpha occ. eigenvalues -- -0.93064 -0.91182 -0.90206 -0.87781 -0.86659 Alpha occ. eigenvalues -- -0.85940 -0.83948 -0.82711 -0.76846 -0.74912 Alpha occ. eigenvalues -- -0.73321 -0.72597 -0.71561 -0.71181 -0.69463 Alpha occ. eigenvalues -- -0.68070 -0.67476 -0.64385 -0.64112 -0.62923 Alpha occ. eigenvalues -- -0.62195 -0.61889 -0.60326 -0.59727 -0.58303 Alpha occ. eigenvalues -- -0.57741 -0.56905 -0.56393 -0.55349 -0.54402 Alpha occ. eigenvalues -- -0.53702 -0.53401 -0.53032 -0.52354 -0.51709 Alpha occ. eigenvalues -- -0.50834 -0.50699 -0.50477 -0.49587 -0.49326 Alpha occ. eigenvalues -- -0.48535 -0.47879 -0.47405 -0.47044 -0.46494 Alpha occ. eigenvalues -- -0.45350 -0.44997 -0.44536 -0.43923 -0.43355 Alpha occ. eigenvalues -- -0.43048 -0.42497 -0.42173 -0.41270 -0.40931 Alpha occ. eigenvalues -- -0.40542 -0.40223 -0.37423 -0.35916 -0.35490 Alpha occ. eigenvalues -- -0.35352 -0.35015 -0.34494 -0.32809 -0.32318 Alpha occ. eigenvalues -- -0.31903 -0.30038 -0.28454 Alpha virt. eigenvalues -- -0.03507 -0.00050 0.00866 0.01665 0.02910 Alpha virt. eigenvalues -- 0.04627 0.05080 0.07447 0.07841 0.09927 Alpha virt. eigenvalues -- 0.11675 0.12557 0.13459 0.14167 0.14654 Alpha virt. eigenvalues -- 0.15527 0.16358 0.16869 0.17215 0.17772 Alpha virt. eigenvalues -- 0.18807 0.19002 0.19612 0.19915 0.20620 Alpha virt. eigenvalues -- 0.20959 0.21130 0.21723 0.21967 0.22225 Alpha virt. eigenvalues -- 0.22607 0.23142 0.23783 0.24366 0.25174 Alpha virt. eigenvalues -- 0.26168 0.26643 0.26898 0.27816 0.28501 Alpha virt. eigenvalues -- 0.28739 0.29640 0.30386 0.30874 0.32261 Alpha virt. eigenvalues -- 0.32605 0.33453 0.34044 0.34396 0.35877 Alpha virt. eigenvalues -- 0.36480 0.36779 0.37966 0.38808 0.40122 Alpha virt. eigenvalues -- 0.40652 0.42547 0.43021 0.43925 0.44538 Alpha virt. eigenvalues -- 0.47807 0.47874 0.48703 0.50484 0.51848 Alpha virt. eigenvalues -- 0.52906 0.53466 0.53979 0.54517 0.55368 Alpha virt. eigenvalues -- 0.55939 0.56794 0.57111 0.57255 0.57854 Alpha virt. eigenvalues -- 0.58253 0.58964 0.59143 0.60086 0.60660 Alpha virt. eigenvalues -- 0.60896 0.61613 0.61917 0.62283 0.62557 Alpha virt. eigenvalues -- 0.62732 0.63141 0.63236 0.63971 0.64227 Alpha virt. eigenvalues -- 0.64563 0.64900 0.65345 0.66241 0.66886 Alpha virt. eigenvalues -- 0.67870 0.68233 0.69470 0.69847 0.70073 Alpha virt. eigenvalues -- 0.70244 0.71028 0.71538 0.72619 0.73413 Alpha virt. eigenvalues -- 0.74281 0.74678 0.75039 0.76157 0.77256 Alpha virt. eigenvalues -- 0.77327 0.78069 0.78555 0.79863 0.81042 Alpha virt. eigenvalues -- 0.81255 0.81905 0.82533 0.82836 0.83371 Alpha virt. eigenvalues -- 0.83636 0.84003 0.84488 0.85105 0.85819 Alpha virt. eigenvalues -- 0.86547 0.86799 0.87186 0.87465 0.88373 Alpha virt. eigenvalues -- 0.88882 0.89060 0.89322 0.89870 0.90610 Alpha virt. eigenvalues -- 0.91336 0.91723 0.92292 0.92678 0.92724 Alpha virt. eigenvalues -- 0.93372 0.94063 0.94602 0.95361 0.95974 Alpha virt. eigenvalues -- 0.96693 0.96931 0.97898 0.98424 0.98707 Alpha virt. eigenvalues -- 0.99504 1.00396 1.00609 1.02115 1.03281 Alpha virt. eigenvalues -- 1.03893 1.04924 1.05665 1.05951 1.06383 Alpha virt. eigenvalues -- 1.07790 1.09574 1.10536 1.12232 1.13815 Alpha virt. eigenvalues -- 1.14643 1.14970 1.15211 1.16374 1.17345 Alpha virt. eigenvalues -- 1.17804 1.19558 1.20019 1.21370 1.21525 Alpha virt. eigenvalues -- 1.23060 1.23810 1.24912 1.25387 1.27033 Alpha virt. eigenvalues -- 1.28148 1.29054 1.29276 1.30698 1.31113 Alpha virt. eigenvalues -- 1.32054 1.33139 1.34284 1.35264 1.36537 Alpha virt. eigenvalues -- 1.37403 1.38070 1.38967 1.40057 1.40870 Alpha virt. eigenvalues -- 1.41521 1.41823 1.42489 1.43182 1.43518 Alpha virt. eigenvalues -- 1.43656 1.44112 1.44828 1.45138 1.46893 Alpha virt. eigenvalues -- 1.47339 1.47714 1.48852 1.49977 1.51187 Alpha virt. eigenvalues -- 1.51385 1.52556 1.54196 1.54756 1.55088 Alpha virt. eigenvalues -- 1.55928 1.56518 1.56911 1.58369 1.59215 Alpha virt. eigenvalues -- 1.59582 1.61591 1.63446 1.63723 1.66051 Alpha virt. eigenvalues -- 1.68156 1.70266 1.71123 1.71817 1.73225 Alpha virt. eigenvalues -- 1.73809 1.77273 1.79502 1.79727 1.79961 Alpha virt. eigenvalues -- 1.80562 1.81664 1.81999 1.83410 1.84198 Alpha virt. eigenvalues -- 1.84400 1.85041 1.86191 1.87205 1.87720 Alpha virt. eigenvalues -- 1.87894 1.89017 1.89452 1.90182 1.90420 Alpha virt. eigenvalues -- 1.91377 1.91741 1.92891 1.94342 1.95138 Alpha virt. eigenvalues -- 1.96328 1.96429 1.97050 1.97737 1.97897 Alpha virt. eigenvalues -- 1.98337 1.98638 1.99545 1.99831 2.00505 Alpha virt. eigenvalues -- 2.00885 2.00921 2.01832 2.02379 2.02959 Alpha virt. eigenvalues -- 2.04695 2.05385 2.05577 2.07000 2.08778 Alpha virt. eigenvalues -- 2.09287 2.09894 2.10678 2.11086 2.11667 Alpha virt. eigenvalues -- 2.13049 2.13712 2.14012 2.15003 2.15353 Alpha virt. eigenvalues -- 2.15734 2.17369 2.18465 2.19148 2.20106 Alpha virt. eigenvalues -- 2.20462 2.21732 2.24026 2.25601 2.26150 Alpha virt. eigenvalues -- 2.26357 2.27268 2.28264 2.29655 2.30258 Alpha virt. eigenvalues -- 2.30766 2.31372 2.31644 2.32457 2.33357 Alpha virt. eigenvalues -- 2.33942 2.35368 2.35498 2.36274 2.36623 Alpha virt. eigenvalues -- 2.37708 2.38230 2.38830 2.39647 2.40352 Alpha virt. eigenvalues -- 2.41857 2.42170 2.43026 2.43500 2.44098 Alpha virt. eigenvalues -- 2.44807 2.45959 2.46872 2.47013 2.48327 Alpha virt. eigenvalues -- 2.49875 2.50920 2.51645 2.51797 2.52488 Alpha virt. eigenvalues -- 2.53122 2.54053 2.54699 2.55285 2.56245 Alpha virt. eigenvalues -- 2.57704 2.58858 2.60009 2.60311 2.60605 Alpha virt. eigenvalues -- 2.61293 2.61827 2.64083 2.64835 2.65272 Alpha virt. eigenvalues -- 2.66235 2.66554 2.67191 2.67487 2.67625 Alpha virt. eigenvalues -- 2.68243 2.70637 2.70948 2.71573 2.72036 Alpha virt. eigenvalues -- 2.73840 2.74952 2.76350 2.77366 2.77860 Alpha virt. eigenvalues -- 2.78997 2.79202 2.81633 2.82943 2.84637 Alpha virt. eigenvalues -- 2.85272 2.85703 2.86347 2.87476 2.89010 Alpha virt. eigenvalues -- 2.90387 2.92173 2.92596 2.93995 2.95924 Alpha virt. eigenvalues -- 2.97342 2.98035 3.02877 3.04251 3.05304 Alpha virt. eigenvalues -- 3.06980 3.07932 3.09291 3.11615 3.14121 Alpha virt. eigenvalues -- 3.16816 3.17433 3.18686 3.19482 3.21252 Alpha virt. eigenvalues -- 3.22145 3.23716 3.26203 3.28481 3.31818 Alpha virt. eigenvalues -- 3.35076 3.35958 3.37387 3.38721 3.44585 Alpha virt. eigenvalues -- 3.45403 3.46678 3.47488 3.49048 3.50459 Alpha virt. eigenvalues -- 3.50593 3.57006 3.58202 3.78007 3.79177 Alpha virt. eigenvalues -- 3.82560 4.00055 4.05005 4.06706 4.07549 Alpha virt. eigenvalues -- 4.11043 4.12901 4.14179 4.16522 4.16993 Alpha virt. eigenvalues -- 4.19724 4.23936 4.26786 4.28050 4.32023 Alpha virt. eigenvalues -- 4.35120 4.39760 4.41593 4.43437 4.45085 Alpha virt. eigenvalues -- 4.46729 4.48472 4.54473 4.64484 4.65210 Alpha virt. eigenvalues -- 4.69777 4.76467 4.87881 4.91451 5.33514 Alpha virt. eigenvalues -- 5.77627 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.275279 -0.000077 0.000000 -0.000312 -0.000010 -0.000003 2 F -0.000077 9.111149 0.000000 0.000019 -0.000032 -0.000001 3 F 0.000000 0.000000 9.100565 0.000000 -0.000000 -0.000000 4 O -0.000312 0.000019 0.000000 8.259522 -0.004126 0.002461 5 N -0.000010 -0.000032 -0.000000 -0.004126 6.774888 0.285740 6 N -0.000003 -0.000001 -0.000000 0.002461 0.285740 6.791150 7 N -0.000000 -0.000000 0.000000 -0.000085 -0.084552 -0.071424 8 N -0.087058 -0.000000 0.000000 -0.013675 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 0.000456 -0.127213 0.483133 11 C 0.000000 0.000019 -0.000002 0.001016 0.379709 -0.110498 12 C 0.001438 -0.006947 0.000000 -0.060061 0.240314 -0.054062 13 C 0.001421 0.003282 -0.000031 0.233612 -0.057448 -0.002793 14 C -0.057555 -0.008490 0.000000 -0.054137 0.004285 -0.000009 15 C 0.000210 -0.000058 -0.000000 -0.006253 -0.000104 0.000000 16 C 0.332368 0.000276 -0.000000 -0.008235 0.000082 -0.000042 17 C 0.319505 -0.000000 0.000000 -0.000033 0.000000 0.000001 18 C -0.080350 0.000000 0.000000 0.000432 -0.000001 -0.000005 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.003896 -0.000000 -0.000000 0.000066 -0.000000 -0.000003 21 C 0.000229 -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 0.000045 0.000000 -0.000000 -0.000090 0.000000 0.000003 26 C -0.000199 -0.064187 0.003430 -0.055061 -0.005735 0.000021 27 C 0.000004 0.002696 -0.040244 -0.009312 0.000711 0.000023 28 C 0.000000 -0.000025 0.285640 0.000658 0.000002 0.000002 29 C 0.000000 0.002761 -0.044771 -0.000007 0.000020 0.000000 30 C -0.000001 -0.043910 0.003201 -0.000058 0.000002 0.000001 31 C -0.000029 0.279166 0.000140 0.002893 -0.001219 -0.000010 32 H 0.000000 -0.000000 -0.000000 0.000004 0.005334 -0.047642 33 H -0.000000 -0.000144 -0.000001 0.000036 -0.044721 0.002903 34 H 0.000728 0.000002 -0.000000 0.289736 -0.001004 0.003838 35 H -0.001823 0.014764 -0.000000 0.003369 0.000008 -0.000001 36 H -0.028168 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000022 -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 0.000037 -0.000000 0.000000 0.000092 0.000000 -0.000005 41 H 0.000000 -0.000015 -0.000980 0.012441 -0.000073 0.000017 42 H -0.000000 -0.000018 -0.001136 0.000000 0.000000 0.000000 43 H 0.000000 -0.000216 -0.000017 0.000000 -0.000000 0.000000 44 H 0.000122 0.013107 -0.000000 0.003212 -0.032812 0.002871 45 H -0.000955 0.000130 -0.000000 -0.002328 -0.035403 0.004817 46 H 0.000176 -0.000005 0.000000 0.011218 -0.000002 -0.000000 47 H 0.002660 -0.000001 0.000000 0.000199 0.000001 -0.000000 48 H -0.000241 0.000039 -0.000000 0.000032 -0.000000 -0.000000 7 8 9 10 11 12 1 S -0.000000 -0.087058 -0.000000 -0.000000 0.000000 0.001438 2 F -0.000000 -0.000000 0.000000 0.000000 0.000019 -0.006947 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000002 0.000000 4 O -0.000085 -0.013675 -0.000000 0.000456 0.001016 -0.060061 5 N -0.084552 0.000000 0.000000 -0.127213 0.379709 0.240314 6 N -0.071424 -0.000056 -0.000000 0.483133 -0.110498 -0.054062 7 N 6.766653 0.000000 0.000000 0.457480 0.517979 0.005753 8 N 0.000000 6.969594 -0.000000 0.000000 -0.000004 -0.006386 9 N 0.000000 -0.000000 6.711194 -0.000000 -0.000000 0.000000 10 C 0.457480 0.000000 -0.000000 4.700091 -0.126638 0.008568 11 C 0.517979 -0.000004 -0.000000 -0.126638 4.692744 -0.036731 12 C 0.005753 -0.006386 0.000000 0.008568 -0.036731 5.045793 13 C 0.000048 -0.002429 -0.000000 0.000292 -0.005051 0.342290 14 C -0.000001 -0.064106 0.000000 0.000006 0.000159 -0.071031 15 C 0.000000 -0.004747 -0.000000 -0.000000 -0.000001 0.005174 16 C -0.000000 0.419570 0.000000 0.000001 -0.000010 -0.008044 17 C 0.000000 -0.111517 -0.000000 0.000000 0.000000 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H 0.000004 0.000776 0.000129 0.004647 -0.003239 -0.003215 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 -0.000024 -0.000015 0.000030 0.000002 -0.000001 42 H -0.004456 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.511622 0.000005 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000005 0.521089 -0.018241 -0.000011 -0.000001 -0.000006 45 H -0.000000 -0.018241 0.520436 -0.000009 -0.000002 -0.000002 46 H 0.000000 -0.000011 -0.000009 0.547353 -0.026120 -0.025103 47 H -0.000000 -0.000001 -0.000002 -0.026120 0.553651 -0.025146 48 H -0.000001 -0.000006 -0.000002 -0.025103 -0.025146 0.552052 Mulliken charges: 1 1 S 0.318669 2 F -0.303282 3 F -0.305796 4 O -0.607701 5 N -0.296640 6 N -0.290425 7 N -0.522190 8 N -0.523860 9 N -0.510946 10 C 0.192314 11 C 0.280045 12 C -0.097565 13 C 0.265145 14 C -0.147016 15 C -0.341518 16 C 0.059817 17 C -0.383443 18 C 0.249977 19 C 0.259569 20 C 0.068998 21 C -0.151879 22 C -0.111016 23 C 0.043566 24 C -0.107606 25 C -0.142131 26 C -0.039648 27 C -0.174549 28 C 0.347155 29 C -0.177391 30 C -0.169327 31 C 0.306889 32 H 0.161235 33 H 0.180126 34 H 0.359941 35 H 0.153707 36 H 0.202874 37 H 0.155464 38 H 0.171972 39 H 0.171791 40 H 0.163411 41 H 0.178478 42 H 0.169613 43 H 0.171684 44 H 0.174872 45 H 0.171952 46 H 0.145018 47 H 0.139605 48 H 0.140043 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.318669 2 F -0.303282 3 F -0.305796 4 O -0.247760 5 N -0.296640 6 N -0.290425 7 N -0.522190 8 N -0.523860 9 N -0.510946 10 C 0.353549 11 C 0.460171 12 C 0.249259 13 C 0.265145 14 C 0.006691 15 C 0.083148 16 C 0.059817 17 C -0.180570 18 C 0.249977 19 C 0.259569 20 C 0.068998 21 C 0.003585 22 C 0.060956 23 C 0.043566 24 C 0.064185 25 C 0.021279 26 C -0.039648 27 C 0.003929 28 C 0.347155 29 C -0.007778 30 C 0.002357 31 C 0.306889 Electronic spatial extent (au): = 99874.2154 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.4122 Y= 0.8558 Z= -2.9660 Tot= 10.8602 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.3454 YY= -188.5806 ZZ= -229.2710 XY= -86.1500 XZ= -78.5875 YZ= -6.4007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.0536 YY= 16.8184 ZZ= -23.8721 XY= -86.1500 XZ= -78.5875 YZ= -6.4007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -278.5863 YYY= -4950.1160 ZZZ= -3849.6185 XYY= -903.2282 XXY= -1662.7346 XXZ= -1185.5843 XZZ= -895.5598 YZZ= -1553.7280 YYZ= -1179.6479 XYZ= -490.7040 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4035.2855 YYYY= -90849.7908 ZZZZ= -58253.9688 XXXY= -2096.8280 XXXZ= -2642.0571 YYYX= -10670.8205 YYYZ= -26566.4590 ZZZX= -11396.1015 ZZZY= -23793.9939 XXYY= -15985.9316 XXZZ= -10598.4693 YYZZ= -21542.8048 XXYZ= -8316.2865 YYXZ= -4382.1792 ZZXY= -4862.2500 N-N= 3.128135557314D+03 E-N=-1.045635881766D+04 KE= 1.782470699032D+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 0.000867647 -0.000460517 0.000441950 2 9 0.001198961 -0.000372281 -0.000557668 3 9 0.002750490 -0.000717135 -0.001507755 4 8 0.002978773 0.000078285 0.000685526 5 7 0.001330979 0.001818876 -0.001901714 6 7 0.000550769 0.001364210 -0.001151954 7 7 0.002596844 0.000001586 0.001079159 8 7 0.001883923 0.000030174 -0.000472191 9 7 0.000924554 -0.000476986 0.000798275 10 6 0.002594339 0.000044935 0.001503226 11 6 -0.005061109 -0.002365651 -0.000059655 12 6 -0.002642130 -0.000897662 -0.000061529 13 6 -0.001920702 0.000537881 -0.000803039 14 6 -0.000036604 0.000402046 0.000124623 15 6 0.000156606 0.000197343 -0.000140013 16 6 -0.001667558 0.000432111 0.000253264 17 6 -0.000157413 -0.000051030 -0.000063237 18 6 -0.000373748 0.000287673 -0.000188791 19 6 -0.001284858 0.000716833 -0.001248717 20 6 -0.000289608 0.000017170 -0.000273752 21 6 -0.000823163 0.000537972 0.000767754 22 6 -0.000074144 -0.000113505 0.001422920 23 6 -0.000428587 0.000239439 -0.000343089 24 6 0.001559047 -0.000575323 -0.000596075 25 6 0.000420695 -0.000067519 -0.000350965 26 6 -0.000189029 0.000178779 0.000481343 27 6 0.000578974 0.000182291 -0.000363033 28 6 -0.003282529 0.000761201 0.002029656 29 6 0.000455164 -0.000090860 -0.000339499 30 6 -0.000204188 0.000061125 -0.000028484 31 6 -0.000826524 0.000250847 0.000387648 32 1 0.000359894 0.000014740 0.000215248 33 1 -0.000269433 0.000023387 0.000314210 34 1 -0.001327142 -0.001294860 0.000498154 35 1 0.000307973 -0.000323578 0.000130956 36 1 -0.000410897 0.000168113 0.000110374 37 1 0.000183540 -0.000320774 0.000178124 38 1 -0.000497156 0.000203157 -0.000109821 39 1 -0.000105934 0.000032853 -0.000434481 40 1 0.000367142 -0.000263833 0.000094503 41 1 -0.000048262 -0.000189699 -0.000447688 42 1 -0.000351415 0.000153318 -0.000058890 43 1 0.000195763 0.000021100 -0.000214549 44 1 0.000463333 -0.000220053 0.000462139 45 1 -0.000407720 0.000160644 -0.000263550 46 1 -0.000031197 -0.000370591 0.000051096 47 1 0.000179159 0.000295990 0.000017926 48 1 -0.000193519 -0.000042216 -0.000067935 ------------------------------------------------------------------- Cartesian Forces: Max 0.005061109 RMS 0.000986757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004282524 RMS 0.000621497 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=-6.02567976D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05009862 RMS(Int)= 0.00056932 Iteration 2 RMS(Cart)= 0.00095639 RMS(Int)= 0.00000555 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000555 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00047 0.00000 -0.00153 -0.00153 3.28284 R2 3.24715 -0.00066 0.00000 -0.00208 -0.00208 3.24506 R3 2.56137 -0.00136 0.00000 -0.00251 -0.00251 2.55886 R4 2.53040 0.00320 0.00000 0.00557 0.00557 2.53597 R5 2.64808 0.00221 0.00000 0.00487 0.00487 2.65295 R6 1.83620 0.00100 0.00000 0.00188 0.00188 1.83808 R7 2.54677 0.00153 0.00000 0.00245 0.00245 2.54922 R8 2.54838 -0.00260 0.00000 -0.00490 -0.00490 2.54348 R9 2.73072 0.00229 0.00000 0.00587 0.00587 2.73660 R10 2.49255 0.00029 0.00000 0.00050 0.00050 2.49305 R11 2.56889 0.00018 0.00000 0.00064 0.00064 2.56953 R12 2.48717 0.00428 0.00000 0.00695 0.00694 2.49411 R13 2.45624 0.00078 0.00000 0.00121 0.00122 2.45745 R14 2.60958 0.00041 0.00000 0.00092 0.00092 2.61051 R15 2.18690 0.00131 0.00000 0.00101 0.00101 2.18791 R16 2.04124 0.00042 0.00000 0.00117 0.00117 2.04241 R17 2.04424 -0.00006 0.00000 -0.00017 -0.00017 2.04407 R18 2.93031 0.00002 0.00000 0.00005 0.00005 2.93036 R19 2.06368 -0.00059 0.00000 -0.00172 -0.00172 2.06196 R20 2.06341 -0.00026 0.00000 -0.00074 -0.00074 2.06267 R21 2.94875 -0.00065 0.00000 -0.00241 -0.00241 2.94634 R22 2.88004 0.00068 0.00000 0.00226 0.00226 2.88229 R23 2.89983 0.00001 0.00000 0.00003 0.00003 2.89986 R24 2.84662 -0.00011 0.00000 -0.00034 -0.00034 2.84627 R25 2.06687 -0.00045 0.00000 -0.00132 -0.00132 2.06555 R26 2.06269 0.00018 0.00000 0.00051 0.00051 2.06320 R27 2.06442 -0.00031 0.00000 -0.00089 -0.00089 2.06353 R28 2.06431 0.00005 0.00000 0.00014 0.00014 2.06446 R29 2.58263 0.00028 0.00000 0.00054 0.00054 2.58317 R30 2.04001 0.00027 0.00000 0.00075 0.00075 2.04076 R31 2.78595 -0.00007 0.00000 -0.00020 -0.00020 2.78575 R32 2.71915 -0.00062 0.00000 -0.00156 -0.00156 2.71759 R33 2.64534 0.00103 0.00000 0.00227 0.00226 2.64761 R34 2.64421 0.00118 0.00000 0.00258 0.00258 2.64679 R35 2.61858 -0.00006 0.00000 -0.00011 -0.00011 2.61847 R36 2.05058 -0.00021 0.00000 -0.00060 -0.00060 2.04998 R37 2.64404 0.00094 0.00000 0.00206 0.00206 2.64611 R38 2.04880 -0.00002 0.00000 -0.00007 -0.00007 2.04873 R39 2.64235 0.00076 0.00000 0.00165 0.00165 2.64400 R40 2.62084 -0.00021 0.00000 -0.00045 -0.00045 2.62039 R41 2.04888 0.00005 0.00000 0.00013 0.00013 2.04902 R42 2.04824 -0.00004 0.00000 -0.00010 -0.00010 2.04814 R43 2.63417 0.00059 0.00000 0.00129 0.00129 2.63545 R44 2.63547 0.00009 0.00000 0.00022 0.00022 2.63570 R45 2.62089 -0.00016 0.00000 -0.00036 -0.00036 2.62054 R46 2.04543 -0.00010 0.00000 -0.00027 -0.00027 2.04516 R47 2.61927 -0.00008 0.00000 -0.00021 -0.00021 2.61906 R48 2.62887 -0.00015 0.00000 -0.00033 -0.00033 2.62854 R49 2.04710 0.00007 0.00000 0.00020 0.00020 2.04731 R50 2.61612 0.00032 0.00000 0.00067 0.00067 2.61680 R51 2.04792 -0.00006 0.00000 -0.00017 -0.00017 2.04775 A1 1.56061 0.00030 0.00000 0.00078 0.00078 1.56139 A2 1.87819 -0.00118 0.00000 -0.00738 -0.00738 1.87082 A3 1.91363 -0.00040 0.00000 -0.00229 -0.00229 1.91134 A4 2.10013 0.00153 0.00000 0.00661 0.00661 2.10674 A5 2.26594 -0.00113 0.00000 -0.00407 -0.00407 2.26188 A6 1.78702 0.00209 0.00000 0.00773 0.00773 1.79476 A7 1.78578 0.00089 0.00000 0.00526 0.00525 1.79103 A8 1.95630 -0.00085 0.00000 -0.00299 -0.00298 1.95332 A9 2.01069 -0.00217 0.00000 -0.00896 -0.00896 2.00173 A10 2.12276 0.00107 0.00000 0.00439 0.00439 2.12715 A11 2.14972 0.00110 0.00000 0.00457 0.00457 2.15429 A12 1.92757 -0.00041 0.00000 -0.00168 -0.00169 1.92588 A13 2.14218 -0.00008 0.00000 -0.00091 -0.00091 2.14127 A14 2.21343 0.00048 0.00000 0.00258 0.00258 2.21601 A15 1.94354 -0.00060 0.00000 -0.00232 -0.00233 1.94122 A16 1.91151 -0.00021 0.00000 -0.00390 -0.00390 1.90761 A17 1.85349 0.00061 0.00000 0.00619 0.00620 1.85969 A18 1.92741 0.00051 0.00000 0.00199 0.00199 1.92940 A19 1.92005 -0.00001 0.00000 0.00094 0.00094 1.92099 A20 1.90620 -0.00030 0.00000 -0.00285 -0.00284 1.90335 A21 1.91853 0.00004 0.00000 -0.00254 -0.00257 1.91596 A22 1.92935 -0.00044 0.00000 -0.00526 -0.00529 1.92406 A23 1.86258 0.00038 0.00000 0.00651 0.00652 1.86910 A24 1.92410 -0.00031 0.00000 -0.00461 -0.00463 1.91946 A25 1.90200 -0.00011 0.00000 0.00133 0.00134 1.90334 A26 1.92619 0.00047 0.00000 0.00500 0.00501 1.93120 A27 1.93463 0.00044 0.00000 0.00144 0.00143 1.93607 A28 1.92944 -0.00110 0.00000 -0.00822 -0.00821 1.92122 A29 1.88784 0.00031 0.00000 0.00351 0.00351 1.89135 A30 1.91100 0.00046 0.00000 0.00131 0.00131 1.91231 A31 1.91178 -0.00037 0.00000 -0.00015 -0.00016 1.91162 A32 1.88838 0.00025 0.00000 0.00218 0.00219 1.89057 A33 1.91253 0.00039 0.00000 0.00312 0.00312 1.91566 A34 1.92825 -0.00036 0.00000 -0.00327 -0.00327 1.92499 A35 1.92766 0.00009 0.00000 0.00089 0.00089 1.92854 A36 1.90251 -0.00009 0.00000 -0.00119 -0.00119 1.90132 A37 1.89699 -0.00002 0.00000 0.00187 0.00186 1.89885 A38 1.89539 -0.00001 0.00000 -0.00141 -0.00141 1.89398 A39 1.98712 0.00030 0.00000 0.00134 0.00133 1.98845 A40 2.12727 0.00084 0.00000 0.00335 0.00334 2.13061 A41 2.16861 -0.00114 0.00000 -0.00452 -0.00454 2.16407 A42 1.92652 -0.00020 0.00000 -0.00106 -0.00106 1.92545 A43 2.11383 -0.00026 0.00000 -0.00167 -0.00167 2.11216 A44 2.24248 0.00046 0.00000 0.00283 0.00283 2.24531 A45 1.99416 0.00045 0.00000 0.00194 0.00194 1.99610 A46 2.08438 -0.00018 0.00000 -0.00077 -0.00077 2.08361 A47 2.20452 -0.00027 0.00000 -0.00114 -0.00114 2.20339 A48 2.11273 -0.00034 0.00000 -0.00144 -0.00144 2.11129 A49 2.09032 -0.00010 0.00000 -0.00046 -0.00046 2.08985 A50 2.08013 0.00044 0.00000 0.00190 0.00190 2.08204 A51 2.10617 -0.00030 0.00000 -0.00118 -0.00118 2.10498 A52 2.09520 0.00046 0.00000 0.00253 0.00253 2.09773 A53 2.08160 -0.00015 0.00000 -0.00129 -0.00129 2.08031 A54 2.08888 -0.00051 0.00000 -0.00215 -0.00215 2.08674 A55 2.10596 -0.00030 0.00000 -0.00240 -0.00240 2.10356 A56 2.08829 0.00082 0.00000 0.00456 0.00456 2.09285 A57 2.09159 -0.00040 0.00000 -0.00166 -0.00166 2.08993 A58 2.09516 -0.00072 0.00000 -0.00293 -0.00293 2.09223 A59 2.09642 0.00112 0.00000 0.00459 0.00459 2.10102 A60 2.09064 -0.00078 0.00000 -0.00342 -0.00342 2.08723 A61 2.08812 0.00084 0.00000 0.00453 0.00453 2.09265 A62 2.10442 -0.00006 0.00000 -0.00111 -0.00111 2.10331 A63 2.10404 0.00003 0.00000 0.00026 0.00026 2.10430 A64 2.07975 0.00045 0.00000 0.00276 0.00276 2.08251 A65 2.09937 -0.00048 0.00000 -0.00302 -0.00302 2.09635 A66 2.10405 0.00072 0.00000 0.00288 0.00287 2.10692 A67 2.13002 -0.00015 0.00000 -0.00060 -0.00061 2.12942 A68 2.04840 -0.00058 0.00000 -0.00214 -0.00214 2.04627 A69 2.08858 0.00003 0.00000 0.00019 0.00018 2.08876 A70 2.09148 0.00034 0.00000 0.00213 0.00212 2.09361 A71 2.10304 -0.00037 0.00000 -0.00224 -0.00224 2.10080 A72 2.07210 -0.00058 0.00000 -0.00227 -0.00228 2.06983 A73 2.07311 0.00012 0.00000 0.00053 0.00053 2.07365 A74 2.13796 0.00046 0.00000 0.00174 0.00174 2.13970 A75 2.06519 -0.00031 0.00000 -0.00151 -0.00151 2.06368 A76 2.09184 0.00054 0.00000 0.00316 0.00316 2.09500 A77 2.12615 -0.00023 0.00000 -0.00165 -0.00165 2.12450 A78 2.07831 0.00002 0.00000 0.00010 0.00010 2.07841 A79 2.12669 -0.00030 0.00000 -0.00186 -0.00186 2.12483 A80 2.07819 0.00028 0.00000 0.00175 0.00175 2.07994 A81 2.08081 -0.00045 0.00000 -0.00187 -0.00187 2.07893 A82 2.05438 0.00008 0.00000 0.00024 0.00024 2.05462 A83 2.14793 0.00038 0.00000 0.00162 0.00162 2.14955 A84 3.13963 0.00009 0.00000 0.00556 0.00556 3.14519 A85 3.14433 -0.00011 0.00000 -0.00648 -0.00648 3.13785 D1 -0.00163 -0.00001 0.00000 -0.00167 -0.00167 -0.00330 D2 3.12019 0.00009 0.00000 0.00726 0.00728 3.12748 D3 0.00778 0.00001 0.00000 0.00087 0.00087 0.00866 D4 -3.10728 -0.00008 0.00000 -0.00284 -0.00283 -3.11012 D5 1.10569 0.00063 0.00000 0.04575 0.04576 1.15145 D6 -1.02236 0.00128 0.00000 0.05671 0.05670 -0.96565 D7 -3.11739 0.00073 0.00000 0.04969 0.04970 -3.06769 D8 0.01017 -0.00004 0.00000 -0.00245 -0.00246 0.00771 D9 3.07070 -0.00006 0.00000 0.00026 0.00026 3.07096 D10 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-0.00128 -0.00128 0.01010 D29 3.13769 0.00002 0.00000 0.00079 0.00079 3.13848 D30 0.89196 0.00079 0.00000 0.06672 0.06672 0.95868 D31 3.02314 0.00005 0.00000 0.05541 0.05541 3.07854 D32 -1.14358 0.00037 0.00000 0.05955 0.05955 -1.08403 D33 3.01967 0.00045 0.00000 0.06155 0.06155 3.08121 D34 -1.13234 -0.00028 0.00000 0.05023 0.05024 -1.08211 D35 0.98412 0.00004 0.00000 0.05438 0.05438 1.03850 D36 -1.15813 0.00040 0.00000 0.05989 0.05989 -1.09824 D37 0.97304 -0.00033 0.00000 0.04858 0.04858 1.02162 D38 3.08951 -0.00001 0.00000 0.05272 0.05272 -3.14096 D39 -0.98940 -0.00041 0.00000 -0.01994 -0.01993 -1.00933 D40 1.13300 -0.00027 0.00000 -0.02288 -0.02286 1.11014 D41 -3.08559 -0.00041 0.00000 -0.02283 -0.02283 -3.10841 D42 -3.11417 0.00005 0.00000 -0.01016 -0.01017 -3.12435 D43 -0.99177 0.00019 0.00000 -0.01310 -0.01310 -1.00488 D44 1.07283 0.00004 0.00000 -0.01305 -0.01307 1.05976 D45 1.06702 0.00008 0.00000 -0.01206 -0.01206 1.05496 D46 -3.09376 0.00022 0.00000 -0.01500 -0.01499 -3.10875 D47 -1.02916 0.00008 0.00000 -0.01495 -0.01496 -1.04412 D48 -0.04061 0.00006 0.00000 0.02500 0.02501 -0.01560 D49 -3.14056 0.00002 0.00000 0.02111 0.02112 -3.11944 D50 2.03032 0.00026 0.00000 0.02632 0.02632 2.05664 D51 -1.06963 0.00021 0.00000 0.02243 0.02243 -1.04720 D52 -2.13768 0.00010 0.00000 0.02460 0.02459 -2.11309 D53 1.04556 0.00005 0.00000 0.02071 0.02070 1.06626 D54 1.00714 -0.00026 0.00000 0.00354 0.00354 1.01068 D55 3.10364 -0.00035 0.00000 0.00201 0.00200 3.10564 D56 -1.08216 -0.00053 0.00000 -0.00130 -0.00130 -1.08346 D57 -1.12605 0.00052 0.00000 0.01203 0.01203 -1.11402 D58 0.97045 0.00043 0.00000 0.01049 0.01049 0.98095 D59 3.06784 0.00024 0.00000 0.00719 0.00719 3.07502 D60 3.08899 0.00017 0.00000 0.00868 0.00868 3.09767 D61 -1.09770 0.00008 0.00000 0.00714 0.00714 -1.09056 D62 0.99969 -0.00011 0.00000 0.00384 0.00384 1.00352 D63 2.36727 0.00000 0.00000 0.01667 0.01667 2.38393 D64 -0.79620 0.00014 0.00000 0.02662 0.02662 -0.76958 D65 -1.77963 0.00014 0.00000 0.01395 0.01396 -1.76567 D66 1.34009 0.00028 0.00000 0.02391 0.02391 1.36400 D67 0.30300 0.00011 0.00000 0.01582 0.01582 0.31882 D68 -2.86047 0.00024 0.00000 0.02577 0.02577 -2.83470 D69 -0.01238 -0.00001 0.00000 0.00000 -0.00000 -0.01238 D70 -3.13746 -0.00004 0.00000 -0.00224 -0.00224 -3.13970 D71 3.10020 0.00007 0.00000 0.00396 0.00397 3.10417 D72 -0.02487 0.00004 0.00000 0.00172 0.00173 -0.02315 D73 2.84636 0.00001 0.00000 0.00177 0.00178 2.84813 D74 -0.29833 0.00003 0.00000 0.00291 0.00291 -0.29541 D75 -0.31252 0.00005 0.00000 0.00414 0.00414 -0.30838 D76 2.82598 0.00007 0.00000 0.00528 0.00528 2.83126 D77 3.12487 0.00004 0.00000 0.00176 0.00176 3.12663 D78 -0.03929 0.00011 0.00000 0.00514 0.00514 -0.03415 D79 -0.01365 0.00002 0.00000 0.00063 0.00063 -0.01302 D80 3.10537 0.00009 0.00000 0.00401 0.00401 3.10938 D81 -3.12819 -0.00004 0.00000 -0.00205 -0.00205 -3.13023 D82 0.00702 -0.00006 0.00000 -0.00302 -0.00302 0.00400 D83 0.01037 -0.00002 0.00000 -0.00093 -0.00093 0.00944 D84 -3.13761 -0.00004 0.00000 -0.00191 -0.00191 -3.13951 D85 0.00699 0.00001 0.00000 0.00038 0.00038 0.00737 D86 3.13807 0.00003 0.00000 0.00140 0.00139 3.13946 D87 -3.11220 -0.00007 0.00000 -0.00302 -0.00302 -3.11522 D88 0.01887 -0.00005 0.00000 -0.00200 -0.00200 0.01687 D89 3.14101 -0.00002 0.00000 -0.00095 -0.00095 3.14006 D90 0.00305 -0.00002 0.00000 -0.00111 -0.00111 0.00193 D91 0.00982 -0.00004 0.00000 -0.00191 -0.00191 0.00791 D92 -3.12813 -0.00004 0.00000 -0.00208 -0.00208 -3.13021 D93 3.13897 0.00001 0.00000 0.00065 0.00065 3.13961 D94 -0.00047 0.00004 0.00000 0.00204 0.00204 0.00157 D95 -0.00627 0.00002 0.00000 0.00082 0.00081 -0.00546 D96 3.13748 0.00005 0.00000 0.00221 0.00221 3.13969 D97 -0.00052 0.00001 0.00000 0.00021 0.00021 -0.00030 D98 -3.13565 0.00002 0.00000 0.00118 0.00117 -3.13448 D99 3.13889 -0.00003 0.00000 -0.00118 -0.00118 3.13771 D100 0.00376 -0.00001 0.00000 -0.00022 -0.00022 0.00354 D101 -3.10374 -0.00005 0.00000 -0.00324 -0.00324 -3.10699 D102 0.02393 0.00010 0.00000 0.00366 0.00366 0.02759 D103 -0.00189 0.00000 0.00000 0.00050 0.00049 -0.00140 D104 3.12577 0.00016 0.00000 0.00739 0.00740 3.13317 D105 -0.02753 0.00009 0.00000 0.00446 0.00446 -0.02307 D106 3.10060 0.00007 0.00000 0.00320 0.00320 3.10380 D107 -3.12874 0.00002 0.00000 0.00058 0.00059 -3.12816 D108 -0.00061 -0.00001 0.00000 -0.00067 -0.00067 -0.00128 D109 -3.14080 -0.00002 0.00000 -0.00117 -0.00118 3.14121 D110 0.00323 0.00000 0.00000 -0.00009 -0.00009 0.00314 D111 0.01481 -0.00019 0.00000 -0.00815 -0.00815 0.00666 D112 -3.12434 -0.00016 0.00000 -0.00707 -0.00706 -3.13141 D113 -3.14109 0.00003 0.00000 0.00092 0.00093 -3.14016 D114 -0.00174 0.00004 0.00000 0.00174 0.00174 0.00000 D115 -0.00193 -0.00000 0.00000 -0.00017 -0.00016 -0.00210 D116 3.13741 0.00001 0.00000 0.00065 0.00065 3.13807 D117 -0.00060 -0.00000 0.00000 0.00000 0.00000 -0.00060 D118 3.14034 -0.00001 0.00000 -0.00051 -0.00051 3.13982 D119 -3.13990 -0.00002 0.00000 -0.00083 -0.00083 -3.14074 D120 0.00103 -0.00003 0.00000 -0.00135 -0.00135 -0.00032 D121 3.13020 -0.00002 0.00000 -0.00083 -0.00083 3.12937 D122 0.00188 0.00001 0.00000 0.00043 0.00043 0.00231 D123 -0.01075 -0.00001 0.00000 -0.00032 -0.00032 -0.01107 D124 -3.13907 0.00002 0.00000 0.00093 0.00093 -3.13814 Item Value Threshold Converged? Maximum Force 0.004283 0.000002 NO RMS Force 0.000621 0.000001 NO Maximum Displacement 0.227039 0.000006 NO RMS Displacement 0.050205 0.000004 NO Predicted change in Energy=-3.157423D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.987418 7.878444 6.637744 2 9 0 -1.994394 10.845741 2.914621 3 9 0 2.339868 9.537574 -0.057387 4 8 0 1.077928 8.370834 4.429749 5 7 0 1.130852 11.129331 5.068587 6 7 0 2.174932 10.847433 5.874938 7 7 0 2.726916 12.476621 4.415807 8 7 0 -0.488431 7.356802 6.480907 9 7 0 3.746858 4.322004 12.050228 10 6 0 3.106219 11.679776 5.450242 11 6 0 1.480844 12.097811 4.201910 12 6 0 -0.093814 10.360603 5.148424 13 6 0 -0.061695 9.151201 4.178412 14 6 0 -1.351989 8.293626 4.353362 15 6 0 -1.331552 7.075871 3.419837 16 6 0 -1.476468 7.832233 5.781721 17 6 0 -2.209993 7.206250 8.013458 18 6 0 -0.883229 7.001260 7.756072 19 6 0 2.962549 4.775975 11.329638 20 6 0 0.108892 6.438235 8.689788 21 6 0 -0.143275 6.390473 10.067134 22 6 0 0.787139 5.843530 10.936136 23 6 0 1.993312 5.342757 10.431063 24 6 0 2.261741 5.394716 9.058892 25 6 0 1.321963 5.940339 8.197552 26 6 0 0.053156 9.664213 2.746631 27 6 0 1.161700 9.345817 1.962587 28 6 0 1.263787 9.857632 0.677815 29 6 0 0.301260 10.688536 0.126463 30 6 0 -0.808322 11.013995 0.899566 31 6 0 -0.910120 10.499466 2.181139 32 1 0 4.086865 11.718218 5.902987 33 1 0 0.801779 12.486797 3.455196 34 1 0 0.973845 7.987675 5.317693 35 1 0 -2.216336 8.919936 4.118026 36 1 0 -2.764958 6.982825 8.912527 37 1 0 -1.064995 6.799076 10.467476 38 1 0 0.591491 5.809038 12.001921 39 1 0 3.199029 5.006269 8.676411 40 1 0 1.518304 5.978844 7.132350 41 1 0 1.939687 8.707399 2.360611 42 1 0 0.424730 11.067608 -0.880904 43 1 0 -1.593955 11.660004 0.525807 44 1 0 -0.942009 11.009232 4.923831 45 1 0 -0.175264 10.011645 6.179444 46 1 0 -0.445330 6.470954 3.621607 47 1 0 -2.221897 6.463426 3.576698 48 1 0 -1.309564 7.394964 2.375246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.863393 0.000000 3 F 8.715358 5.415714 0.000000 4 O 4.652390 4.226102 4.805015 0.000000 5 N 5.476373 3.806199 5.501911 2.831999 0.000000 6 N 6.003884 5.113390 6.077451 3.070103 1.348989 7 N 7.663801 5.215755 5.366308 4.424572 2.188318 8 N 2.557664 5.211431 7.450123 2.772903 4.341509 9 N 9.343111 12.608744 13.258059 9.032603 10.095865 10 C 7.279608 5.756844 5.959052 4.013037 2.085840 11 C 6.610727 3.911787 5.043247 3.755611 1.345950 12 C 4.092937 2.972783 5.805226 2.418399 1.448144 13 C 4.028410 2.864256 4.884545 1.403881 2.475394 14 C 2.839966 2.999325 5.884889 2.432343 3.836309 15 C 3.706878 3.860896 5.624090 2.915896 5.021190 16 C 1.737205 4.191627 7.181072 2.939874 4.263511 17 C 1.717214 6.268214 9.553787 5.000965 5.934987 18 C 2.539237 6.281271 8.824477 4.097108 5.321660 19 C 8.187875 11.498950 12.358191 8.005203 9.106097 20 C 3.983996 7.563232 9.544435 4.777228 6.013641 21 C 4.697225 8.627543 10.889268 6.098629 7.004687 22 C 6.071600 9.854123 11.701046 6.986050 7.904806 23 C 6.754750 10.133189 11.301512 6.784021 7.936272 24 C 6.291624 9.250969 10.013787 5.629179 7.077235 25 C 4.975944 7.935399 9.062023 4.490345 6.062391 26 C 5.251174 2.369956 3.620442 2.357090 2.949488 27 C 6.420705 3.621749 2.346305 2.654147 3.581774 28 C 7.583580 4.073747 1.341979 4.040065 4.573158 29 C 7.817212 3.615048 2.348283 4.949063 5.030617 30 C 6.892519 2.344253 3.606477 4.796502 4.599395 31 C 5.571917 1.354088 4.061853 3.679627 3.591609 32 H 8.082649 6.831783 6.582801 4.735938 3.127463 33 H 6.761919 3.286925 4.837548 4.238769 2.134018 34 H 4.176850 4.770088 5.758445 0.972671 3.155425 35 H 2.833417 2.281702 6.210841 3.354230 4.121730 36 H 2.454844 7.175707 10.632279 6.065447 6.866347 37 H 4.419003 8.618869 11.395841 6.596718 7.260912 38 H 6.772402 10.706736 12.743065 8.008571 8.756000 39 H 7.118825 9.709237 9.876746 5.818376 7.401731 40 H 4.914738 7.335869 8.064232 3.635877 5.562081 41 H 6.577036 4.511810 2.587673 2.266547 3.721975 42 H 8.851192 4.506373 2.585911 5.991853 5.991566 43 H 7.321046 2.555350 4.507747 5.761802 5.323818 44 H 4.113761 2.274021 6.144023 3.359376 2.081376 45 H 3.559325 3.829362 6.741565 2.706323 2.046744 46 H 4.188117 4.694485 5.540441 2.565727 5.126263 47 H 3.458078 4.437881 6.592925 3.905733 5.936103 48 H 4.606283 3.559182 4.881273 3.297488 5.211066 6 7 8 9 10 6 N 0.000000 7 N 2.255660 0.000000 8 N 4.432292 6.388712 0.000000 9 N 9.120657 11.217060 7.626599 0.000000 10 C 1.319264 1.359739 5.715933 9.904900 0.000000 11 C 2.200960 1.319827 5.616854 11.278036 2.091634 12 C 2.431467 3.601496 3.309691 9.942350 3.474410 13 C 3.279924 4.346392 2.950162 9.989580 4.248167 14 C 4.612624 5.842843 2.479883 10.050561 5.704803 15 C 5.705053 6.828705 3.187464 10.385455 6.709121 16 C 4.736332 6.411279 1.300428 8.882512 5.992870 17 C 6.087614 8.068021 2.309795 7.752319 7.405715 18 C 5.261565 7.360034 1.381420 6.859729 6.566663 19 C 8.199799 10.351644 6.486919 1.157791 9.069200 20 C 5.624316 7.847488 2.465708 5.385702 6.852180 21 C 6.543171 8.787303 3.730140 4.831600 7.736383 22 C 7.251258 9.501332 4.875052 3.509441 8.338760 23 C 7.147917 9.360208 5.081256 2.595872 8.136642 24 C 6.314842 8.481038 4.249616 3.507759 7.296402 25 C 5.495605 7.681047 2.868931 4.831380 6.608511 26 C 3.960839 4.224308 4.422927 11.346345 4.548978 27 C 4.311377 4.274356 5.205221 11.562103 4.625176 28 C 5.368424 4.792956 6.557461 12.889554 5.430546 29 C 6.048210 5.242091 7.218242 13.949230 6.098604 30 C 5.803608 5.196261 6.680476 13.779320 6.039499 31 C 4.825223 4.704350 5.342487 12.539832 5.311417 32 H 2.101081 2.153217 6.347383 9.623313 1.080797 33 H 3.229274 2.151517 6.093966 12.215232 3.153084 34 H 3.151404 4.902784 1.972136 8.151918 4.265700 35 H 5.107369 6.097083 3.318471 10.937115 6.141752 36 H 6.968835 8.975688 3.351897 7.702524 8.277650 37 H 6.926596 9.123366 4.066475 5.638698 8.148183 38 H 8.089044 10.323073 5.834672 3.488544 9.149531 39 H 6.558676 8.612885 4.893118 3.485825 7.412993 40 H 5.071036 7.145730 2.519947 5.647751 6.152364 41 H 4.121356 4.364698 4.969578 10.788245 4.443156 42 H 6.982341 5.944790 8.294589 14.958405 6.902793 43 H 6.593783 5.871021 7.429869 14.669111 6.807503 44 H 3.262836 3.984009 3.996306 10.839281 4.137014 45 H 2.512904 4.196328 2.690195 9.067589 3.752670 46 H 5.576455 6.838270 2.993690 9.655779 6.564239 47 H 6.620690 7.832839 3.498207 10.583593 7.688257 48 H 6.025703 6.802962 4.187143 11.340889 6.878543 11 12 13 14 15 11 C 0.000000 12 C 2.528503 0.000000 13 C 3.326032 1.550680 0.000000 14 C 4.745494 2.547062 1.559135 0.000000 15 C 5.808709 3.912732 2.548523 1.534540 0.000000 16 C 5.425556 2.950500 2.512342 1.506183 2.484267 17 C 7.216478 4.757791 4.806829 3.913421 4.678677 18 C 6.647989 4.325297 4.254036 3.669930 4.359988 19 C 10.325175 8.873377 8.912277 8.925107 9.289445 20 C 7.352150 5.288414 5.267049 4.937737 5.500350 21 C 8.343400 6.321241 6.504254 6.142489 6.787366 22 C 9.216673 7.394432 7.571528 7.342462 7.905838 23 C 9.203028 7.578994 7.604140 7.539040 7.950830 24 C 8.314540 6.745401 6.582448 6.603389 6.894707 25 C 7.341994 5.553408 5.327066 5.240781 5.581858 26 C 3.174670 2.505029 1.525244 2.536637 3.011667 27 C 3.562287 3.571506 2.538591 3.625126 3.673218 28 C 4.181479 4.699192 3.809216 4.774730 4.689634 29 C 4.470653 5.048139 4.348956 5.131812 5.154001 30 C 4.161780 4.357779 3.844253 4.429976 4.704716 31 C 3.514958 3.080653 2.554749 3.127224 3.665103 32 H 3.135139 4.459883 5.174387 6.611377 7.554910 33 H 1.081675 2.861784 3.520629 4.798760 5.816397 34 H 4.288968 2.607553 1.929792 2.536345 3.122195 35 H 4.875969 2.764479 2.167858 1.093043 2.161223 36 H 8.147383 5.719517 5.866970 4.949816 5.677408 37 H 8.591578 6.474564 6.789067 6.300670 7.058108 38 H 10.058817 8.255714 8.532526 8.273497 8.885670 39 H 8.559398 7.208217 6.931434 7.085706 7.241615 40 H 6.784589 5.072938 4.613675 4.617312 4.807068 41 H 3.885333 3.826239 2.739870 3.870064 3.805897 42 H 5.292608 6.092745 5.431934 6.184598 6.124938 43 H 4.812463 5.030652 4.688650 5.103060 5.427572 44 H 2.752525 1.091145 2.186980 2.805002 4.229075 45 H 3.317443 1.091516 2.181145 2.769630 4.191802 46 H 5.975653 4.193341 2.764224 2.163245 1.091799 47 H 6.771077 4.710313 3.500381 2.170156 1.091975 48 H 5.765401 4.238347 2.809440 2.173094 1.092463 16 17 18 19 20 16 C 0.000000 17 C 2.431165 0.000000 18 C 2.222726 1.366957 0.000000 19 C 7.734660 6.607456 5.701953 0.000000 20 C 3.593529 2.534659 1.474153 4.227916 0.000000 21 C 4.713899 3.025624 2.502319 3.721110 1.401053 22 C 5.970498 4.402482 3.774026 2.454980 2.420696 23 C 6.312943 5.194728 4.263883 1.438089 2.789830 24 C 5.536745 4.936699 3.764194 2.455658 2.420729 25 C 4.152917 3.756479 2.486630 3.722530 1.400620 26 C 3.861046 6.237219 5.750012 10.296963 6.762482 27 C 4.882279 7.249765 6.575952 10.576774 7.403895 28 C 6.136864 8.538656 7.929077 11.923521 8.787365 29 C 6.580328 8.979833 8.556281 12.944186 9.562039 30 C 5.865617 8.189692 7.944767 12.724730 9.081102 31 C 4.516533 6.822821 6.581645 11.465206 7.739154 32 H 6.787213 8.028846 7.098271 8.882982 7.174172 33 H 5.680501 7.598204 7.171325 11.230874 8.029081 34 H 2.498704 4.244361 3.219850 7.100242 3.810503 35 H 2.120939 4.255720 4.323641 9.797990 5.697942 36 H 3.490509 1.079922 2.208763 6.596738 2.933463 37 H 4.815914 2.738433 2.725001 4.588831 2.160646 38 H 6.860077 5.070340 4.650099 2.672284 3.405733 39 H 6.182683 5.876814 4.635929 2.673681 3.405826 40 H 3.771990 4.022820 2.683603 4.598909 2.150139 41 H 4.913250 7.171330 6.323825 9.846105 6.968457 42 H 7.646750 10.047962 9.635523 13.968626 10.636212 43 H 6.503097 8.733862 8.630514 13.596851 9.839571 44 H 3.333908 5.061250 4.908043 9.753636 6.015051 45 H 2.569271 3.920965 3.471223 7.986402 4.376281 46 H 2.753619 4.789891 4.191274 8.596531 5.098499 47 H 2.700264 4.498530 4.421365 9.478083 5.619333 48 H 3.438479 5.712778 5.412029 10.261150 6.542232 21 22 23 24 25 21 C 0.000000 22 C 1.385634 0.000000 23 C 2.407313 1.400259 0.000000 24 C 2.791448 2.428977 1.399145 0.000000 25 C 2.417618 2.791997 2.407568 1.386649 0.000000 26 C 8.021579 9.066661 9.027164 7.934173 6.722325 27 C 8.724717 9.640066 9.403784 8.196270 7.106177 28 C 10.107439 11.026031 10.772286 9.547565 8.479093 29 C 10.839183 11.855765 11.731375 10.566754 9.419643 30 C 10.289001 11.402277 11.439472 10.371894 9.140060 31 C 8.925289 10.060238 10.152971 9.133601 7.871789 32 H 7.976156 8.410276 8.095241 7.299144 6.803940 33 H 9.043009 10.004882 10.055833 9.155901 8.100410 34 H 5.133829 6.016570 5.846491 4.730611 3.550544 35 H 6.788789 8.060506 8.388789 7.542713 6.167665 36 H 2.925273 4.243864 5.257082 5.273634 4.277954 37 H 1.084803 2.136143 3.387541 3.876016 3.404049 38 H 2.149732 1.084143 2.156412 3.409225 3.876087 39 H 3.875709 3.409483 2.155407 1.084293 2.150620 40 H 3.397534 3.875784 3.392897 2.146036 1.083831 41 H 8.312482 9.114260 8.743905 7.479610 6.489074 42 H 11.918799 12.925354 12.774779 11.591198 10.464812 43 H 10.995879 12.160425 12.283737 11.266489 10.003640 44 H 6.958770 8.113090 8.429392 7.673691 6.444881 45 H 5.313007 6.397306 6.676639 5.962068 4.784348 46 H 6.453102 7.444124 7.320417 6.168517 4.933979 47 H 6.815552 7.974954 8.124421 7.162375 5.846782 48 H 7.844385 8.949411 8.945207 7.837496 6.552871 26 27 28 29 30 26 C 0.000000 27 C 1.394621 0.000000 28 C 2.404795 1.386729 0.000000 29 C 2.824194 2.431995 1.385947 0.000000 30 C 2.444525 2.791741 2.383273 1.390966 0.000000 31 C 1.394751 2.381408 2.719891 2.392672 1.384749 32 H 5.518363 5.450837 6.223662 6.982784 7.035126 33 H 3.004909 3.496166 3.852247 3.816375 3.360478 34 H 3.204498 3.624441 5.010916 5.890321 5.643986 35 H 2.754136 4.029691 4.982528 5.039723 4.089752 36 H 7.290397 8.324905 9.607591 10.016432 9.180757 37 H 8.310880 9.152988 10.517388 11.132434 10.458313 38 H 10.040547 10.659370 12.044853 12.842127 12.341529 39 H 8.170388 8.249716 9.552927 10.667090 10.612773 40 H 5.912963 6.179815 7.534640 8.529058 8.343472 41 H 2.150233 1.082250 2.147482 3.405989 3.873834 42 H 3.907249 3.404869 2.144217 1.083388 2.166418 43 H 3.410017 3.874717 3.382062 2.166810 1.083624 44 H 2.745839 3.995185 4.921420 4.966216 4.026488 45 H 3.457903 4.473553 5.688806 6.109323 5.411338 46 H 3.348280 3.687781 4.801727 5.528239 5.308530 47 H 4.013716 4.728875 5.663405 6.010158 5.465611 48 H 2.672905 3.175414 3.945648 4.301092 3.940338 31 32 33 34 35 31 C 0.000000 32 H 6.348808 0.000000 33 H 2.916043 4.168235 0.000000 34 H 4.438062 4.893916 4.872433 0.000000 35 H 2.820044 7.123680 4.719201 3.533493 0.000000 36 H 7.817850 8.856002 8.532162 5.283106 5.200061 37 H 9.076357 8.460152 9.219929 5.664795 6.792581 38 H 10.986479 9.183302 10.848189 7.040707 8.928459 39 H 9.447162 7.316447 9.432189 5.012106 8.088377 40 H 7.130761 6.406969 7.509216 2.761307 5.628829 41 H 3.371218 5.120921 4.095948 3.192990 4.517323 42 H 3.388321 7.736647 4.577994 6.943351 6.047894 43 H 2.134152 7.822351 3.873558 6.560623 4.560632 44 H 2.789846 5.172135 2.716778 3.599365 2.576507 45 H 4.094438 4.599409 3.808217 2.481839 3.099556 46 H 4.303474 7.299265 6.146002 2.681643 3.062745 47 H 4.467434 8.533753 6.740800 3.945525 2.515454 48 H 3.136107 7.762533 5.617012 3.771374 2.486978 36 37 38 39 40 36 H 0.000000 37 H 2.311170 0.000000 38 H 4.710401 2.465490 0.000000 39 H 6.287421 4.960238 4.301477 0.000000 40 H 4.745877 4.297590 4.959893 2.480899 0.000000 41 H 8.248360 8.853873 10.157410 7.427895 5.512900 42 H 11.080202 12.215784 13.915730 11.652418 9.555295 43 H 9.673900 11.079044 13.065649 11.561887 9.252467 44 H 5.953553 6.962222 8.915884 8.201561 6.019593 45 H 4.832185 5.431339 7.221569 6.532571 4.476571 46 H 5.799700 6.881684 8.470112 6.401382 4.052573 47 H 5.388485 6.995277 8.906613 7.583984 5.183299 48 H 6.709999 8.117825 9.939922 8.107894 5.712466 41 42 43 44 45 41 H 0.000000 42 H 4.286386 0.000000 43 H 4.956915 2.530781 0.000000 44 H 4.491403 5.963752 4.493457 0.000000 45 H 4.556046 7.164047 6.057506 1.777537 0.000000 46 H 3.504298 6.492984 6.150574 4.747467 4.376295 47 H 4.881912 6.933494 6.058603 4.910930 4.853128 48 H 3.504330 5.205631 4.657453 4.437715 4.754533 46 47 48 46 H 0.000000 47 H 1.777150 0.000000 48 H 1.775982 1.773021 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2364773 0.0728663 0.0652361 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3130.7531976890 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.028596 -0.011619 0.015924 Rot= 1.000000 0.000502 0.000378 -0.000452 Ang= 0.09 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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= 39748800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1524. Iteration 1 A*A^-1 deviation from orthogonality is 3.34D-15 for 1271 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 609. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2038 715. Error on total polarization charges = 0.00950 SCF Done: E(RM062X) = -1794.87986518 A.U. after 11 cycles NFock= 11 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 0.000774947 -0.000305127 -0.000391989 2 9 -0.000069661 -0.000468407 -0.000067840 3 9 0.000679745 -0.000250472 -0.000378993 4 8 0.002171091 0.001896289 -0.002144528 5 7 0.002576629 0.000548751 0.000970438 6 7 -0.000341144 -0.001178952 0.001049269 7 7 0.000660764 0.001293232 -0.000617907 8 7 -0.000685756 -0.000839108 0.001202989 9 7 -0.000145218 -0.000142355 0.000139693 10 6 -0.002345159 -0.000006093 -0.001225047 11 6 0.000043350 -0.000348354 0.000500030 12 6 -0.000395392 -0.000095849 -0.000453154 13 6 -0.000348306 0.000297064 0.000231596 14 6 0.000491221 -0.000043113 -0.000501742 15 6 -0.000193162 0.000054362 -0.000049892 16 6 -0.002068838 0.000955910 0.000044573 17 6 0.000384780 -0.000032174 -0.000127141 18 6 0.000121921 -0.000165672 0.000580817 19 6 0.000455873 0.000216963 -0.000199297 20 6 0.000197643 -0.000105746 0.000015110 21 6 -0.000109165 0.000078292 -0.000292937 22 6 0.000391835 -0.000203228 0.000082255 23 6 -0.000565746 0.000067935 0.000018821 24 6 0.000331942 -0.000197562 0.000256035 25 6 -0.000434828 0.000266044 0.000091795 26 6 -0.000048239 -0.000589439 0.000223136 27 6 -0.000124664 -0.000157458 0.000155849 28 6 -0.001061600 0.000397691 0.000794358 29 6 0.000456405 -0.000130864 -0.000282714 30 6 -0.000094541 -0.000036974 0.000142977 31 6 -0.000424287 -0.000261753 0.000170296 32 1 -0.000207890 -0.000059190 -0.000061791 33 1 0.000355196 0.000214311 -0.000002670 34 1 -0.000622971 -0.001071368 0.000617103 35 1 -0.000162200 0.000261309 -0.000208619 36 1 -0.000037484 0.000050255 -0.000111349 37 1 0.000026785 -0.000043533 -0.000011312 38 1 -0.000005093 0.000005528 -0.000075989 39 1 -0.000085163 0.000031111 0.000022110 40 1 0.000087247 -0.000091601 0.000005254 41 1 0.000084723 -0.000068139 0.000021550 42 1 -0.000116987 0.000040275 0.000048738 43 1 0.000036794 -0.000003994 -0.000043286 44 1 0.000303764 0.000313415 0.000004377 45 1 0.000155336 0.000009349 -0.000196464 46 1 -0.000010106 -0.000029849 -0.000013597 47 1 -0.000053227 -0.000095084 -0.000008117 48 1 -0.000031166 0.000023372 0.000077208 ------------------------------------------------------------------- Cartesian Forces: Max 0.002576629 RMS 0.000599124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002080221 RMS 0.000490999 Search for a local minimum. Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.72D-04 DEPred=-3.16D-04 R= 5.45D-01 TightC=F SS= 1.41D+00 RLast= 2.20D-01 DXNew= 5.0454D-01 6.5955D-01 Trust test= 5.45D-01 RLast= 2.20D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00218 0.00274 0.00309 0.00529 0.00693 Eigenvalues --- 0.01023 0.01106 0.01247 0.01282 0.01475 Eigenvalues --- 0.01574 0.01599 0.01695 0.01708 0.01793 Eigenvalues --- 0.02018 0.02096 0.02105 0.02151 0.02157 Eigenvalues --- 0.02178 0.02185 0.02186 0.02204 0.02209 Eigenvalues --- 0.02215 0.02216 0.02228 0.02239 0.02242 Eigenvalues --- 0.02253 0.02265 0.02268 0.02282 0.02368 Eigenvalues --- 0.02461 0.02521 0.02559 0.04239 0.04462 Eigenvalues --- 0.04647 0.05089 0.05388 0.05599 0.05660 Eigenvalues --- 0.05791 0.06453 0.07314 0.09353 0.12582 Eigenvalues --- 0.15326 0.15996 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16007 0.16387 Eigenvalues --- 0.17203 0.17480 0.18309 0.21961 0.22075 Eigenvalues --- 0.22380 0.22876 0.23425 0.23547 0.23675 Eigenvalues --- 0.23841 0.24493 0.24566 0.24705 0.24969 Eigenvalues --- 0.24988 0.24998 0.24998 0.24999 0.25000 Eigenvalues --- 0.25000 0.26469 0.27548 0.28967 0.29012 Eigenvalues --- 0.30712 0.31173 0.32851 0.33620 0.34477 Eigenvalues --- 0.34535 0.34543 0.34575 0.34633 0.34813 Eigenvalues --- 0.35267 0.35380 0.35492 0.35501 0.35530 Eigenvalues --- 0.35549 0.35605 0.35719 0.35784 0.36028 Eigenvalues --- 0.36143 0.38158 0.39773 0.41898 0.42542 Eigenvalues --- 0.43057 0.43202 0.44831 0.45767 0.45941 Eigenvalues --- 0.46726 0.46818 0.46873 0.47040 0.47223 Eigenvalues --- 0.47803 0.48014 0.48161 0.49520 0.52268 Eigenvalues --- 0.52688 0.53814 0.54213 0.56480 0.59370 Eigenvalues --- 0.62325 0.64711 1.29505 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-4.80023659D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.92722 0.07278 Iteration 1 RMS(Cart)= 0.06262666 RMS(Int)= 0.00070741 Iteration 2 RMS(Cart)= 0.00129547 RMS(Int)= 0.00000569 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000569 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28284 -0.00080 0.00011 -0.00282 -0.00270 3.28014 R2 3.24506 0.00015 0.00015 -0.00137 -0.00122 3.24385 R3 2.55886 -0.00010 0.00018 -0.00202 -0.00183 2.55702 R4 2.53597 0.00081 -0.00041 0.00515 0.00475 2.54072 R5 2.65295 0.00052 -0.00035 0.00445 0.00409 2.65705 R6 1.83808 0.00105 -0.00014 0.00278 0.00264 1.84072 R7 2.54922 -0.00110 -0.00018 0.00047 0.00029 2.54951 R8 2.54348 0.00035 0.00036 -0.00322 -0.00286 2.54062 R9 2.73660 0.00085 -0.00043 0.00590 0.00548 2.74207 R10 2.49305 0.00002 -0.00004 0.00037 0.00033 2.49338 R11 2.56953 -0.00005 -0.00005 0.00041 0.00036 2.56990 R12 2.49411 -0.00069 -0.00051 0.00447 0.00397 2.49808 R13 2.45745 0.00109 -0.00009 0.00209 0.00200 2.45946 R14 2.61051 0.00011 -0.00007 0.00086 0.00080 2.61130 R15 2.18791 0.00004 -0.00007 0.00078 0.00071 2.18861 R16 2.04241 -0.00021 -0.00009 0.00047 0.00038 2.04279 R17 2.04407 -0.00015 0.00001 -0.00041 -0.00040 2.04367 R18 2.93036 0.00049 -0.00000 0.00126 0.00126 2.93162 R19 2.06196 -0.00005 0.00012 -0.00139 -0.00127 2.06070 R20 2.06267 -0.00020 0.00005 -0.00096 -0.00090 2.06177 R21 2.94634 0.00133 0.00018 0.00160 0.00177 2.94811 R22 2.88229 -0.00130 -0.00016 -0.00130 -0.00146 2.88083 R23 2.89986 0.00003 -0.00000 0.00008 0.00008 2.89994 R24 2.84627 0.00144 0.00003 0.00287 0.00290 2.84917 R25 2.06555 0.00032 0.00010 -0.00034 -0.00024 2.06531 R26 2.06320 0.00000 -0.00004 0.00039 0.00035 2.06356 R27 2.06353 0.00010 0.00006 -0.00048 -0.00041 2.06312 R28 2.06446 -0.00007 -0.00001 -0.00003 -0.00004 2.06441 R29 2.58317 -0.00040 -0.00004 -0.00019 -0.00023 2.58294 R30 2.04076 -0.00008 -0.00005 0.00040 0.00035 2.04110 R31 2.78575 0.00017 0.00001 0.00018 0.00019 2.78594 R32 2.71759 0.00014 0.00011 -0.00092 -0.00081 2.71678 R33 2.64761 -0.00015 -0.00016 0.00148 0.00131 2.64892 R34 2.64679 -0.00018 -0.00019 0.00166 0.00147 2.64826 R35 2.61847 0.00023 0.00001 0.00024 0.00025 2.61872 R36 2.04998 -0.00004 0.00004 -0.00053 -0.00049 2.04949 R37 2.64611 -0.00031 -0.00015 0.00108 0.00093 2.64704 R38 2.04873 -0.00007 0.00000 -0.00019 -0.00019 2.04855 R39 2.64400 -0.00019 -0.00012 0.00095 0.00083 2.64483 R40 2.62039 0.00026 0.00003 0.00004 0.00007 2.62046 R41 2.04902 -0.00009 -0.00001 -0.00008 -0.00009 2.04892 R42 2.04814 0.00001 0.00001 -0.00006 -0.00005 2.04809 R43 2.63545 -0.00044 -0.00009 0.00027 0.00017 2.63563 R44 2.63570 -0.00026 -0.00002 -0.00025 -0.00026 2.63544 R45 2.62054 -0.00026 0.00003 -0.00066 -0.00063 2.61990 R46 2.04516 0.00011 0.00002 0.00001 0.00003 2.04518 R47 2.61906 -0.00010 0.00002 -0.00027 -0.00026 2.61880 R48 2.62854 0.00022 0.00002 0.00012 0.00014 2.62869 R49 2.04731 -0.00004 -0.00001 0.00007 0.00005 2.04736 R50 2.61680 0.00000 -0.00005 0.00052 0.00047 2.61727 R51 2.04775 -0.00001 0.00001 -0.00016 -0.00014 2.04761 A1 1.56139 0.00056 -0.00006 0.00202 0.00196 1.56335 A2 1.87082 -0.00021 0.00054 -0.00644 -0.00591 1.86491 A3 1.91134 0.00079 0.00017 0.00045 0.00062 1.91196 A4 2.10674 -0.00043 -0.00048 0.00395 0.00346 2.11019 A5 2.26188 -0.00034 0.00030 -0.00379 -0.00351 2.25837 A6 1.79476 -0.00155 -0.00056 0.00118 0.00062 1.79538 A7 1.79103 -0.00145 -0.00038 -0.00022 -0.00060 1.79043 A8 1.95332 0.00081 0.00022 0.00029 0.00051 1.95382 A9 2.00173 0.00184 0.00065 -0.00120 -0.00055 2.00118 A10 2.12715 -0.00098 -0.00032 0.00027 -0.00005 2.12709 A11 2.15429 -0.00086 -0.00033 0.00092 0.00059 2.15488 A12 1.92588 0.00037 0.00012 -0.00020 -0.00008 1.92580 A13 2.14127 0.00021 0.00007 0.00048 0.00054 2.14181 A14 2.21601 -0.00058 -0.00019 -0.00033 -0.00052 2.21549 A15 1.94122 0.00134 0.00017 0.00259 0.00275 1.94397 A16 1.90761 -0.00057 0.00028 -0.00339 -0.00311 1.90450 A17 1.85969 -0.00057 -0.00045 0.00055 0.00010 1.85979 A18 1.92940 0.00007 -0.00014 0.00443 0.00429 1.93369 A19 1.92099 -0.00054 -0.00007 -0.00259 -0.00266 1.91833 A20 1.90335 0.00024 0.00021 -0.00186 -0.00165 1.90170 A21 1.91596 -0.00061 0.00019 -0.00134 -0.00115 1.91481 A22 1.92406 0.00168 0.00039 0.00598 0.00637 1.93043 A23 1.86910 -0.00074 -0.00047 -0.00123 -0.00169 1.86741 A24 1.91946 -0.00017 0.00034 -0.00214 -0.00180 1.91766 A25 1.90334 0.00133 -0.00010 0.00406 0.00396 1.90730 A26 1.93120 -0.00151 -0.00036 -0.00531 -0.00567 1.92553 A27 1.93607 -0.00049 -0.00010 0.00242 0.00229 1.93835 A28 1.92122 0.00208 0.00060 0.00686 0.00744 1.92866 A29 1.89135 -0.00068 -0.00026 -0.00377 -0.00401 1.88734 A30 1.91231 -0.00072 -0.00010 0.00192 0.00180 1.91411 A31 1.91162 0.00041 0.00001 -0.00344 -0.00343 1.90819 A32 1.89057 -0.00061 -0.00016 -0.00427 -0.00442 1.88615 A33 1.91566 0.00005 -0.00023 0.00259 0.00236 1.91802 A34 1.92499 0.00007 0.00024 -0.00216 -0.00192 1.92307 A35 1.92854 -0.00009 -0.00006 0.00026 0.00020 1.92874 A36 1.90132 -0.00005 0.00009 -0.00105 -0.00096 1.90035 A37 1.89885 0.00002 -0.00014 0.00149 0.00135 1.90020 A38 1.89398 -0.00000 0.00010 -0.00115 -0.00105 1.89293 A39 1.98845 -0.00095 -0.00010 -0.00143 -0.00154 1.98691 A40 2.13061 -0.00054 -0.00024 0.00083 0.00057 2.13119 A41 2.16407 0.00148 0.00033 0.00049 0.00081 2.16488 A42 1.92545 0.00015 0.00008 -0.00066 -0.00059 1.92487 A43 2.11216 -0.00017 0.00012 -0.00177 -0.00165 2.11051 A44 2.24531 0.00003 -0.00021 0.00245 0.00225 2.24756 A45 1.99610 -0.00057 -0.00014 -0.00021 -0.00036 1.99575 A46 2.08361 0.00036 0.00006 0.00044 0.00050 2.08411 A47 2.20339 0.00021 0.00008 -0.00022 -0.00014 2.20325 A48 2.11129 -0.00009 0.00010 -0.00132 -0.00121 2.11008 A49 2.08985 0.00022 0.00003 0.00024 0.00028 2.09013 A50 2.08204 -0.00013 -0.00014 0.00108 0.00094 2.08297 A51 2.10498 0.00006 0.00009 -0.00070 -0.00061 2.10437 A52 2.09773 -0.00002 -0.00018 0.00184 0.00165 2.09938 A53 2.08031 -0.00004 0.00009 -0.00110 -0.00100 2.07931 A54 2.08674 0.00002 0.00016 -0.00158 -0.00142 2.08531 A55 2.10356 -0.00003 0.00017 -0.00190 -0.00173 2.10183 A56 2.09285 0.00001 -0.00033 0.00349 0.00316 2.09601 A57 2.08993 0.00011 0.00012 -0.00093 -0.00081 2.08912 A58 2.09223 -0.00011 0.00021 -0.00249 -0.00227 2.08996 A59 2.10102 -0.00000 -0.00033 0.00342 0.00308 2.10410 A60 2.08723 -0.00002 0.00025 -0.00264 -0.00239 2.08484 A61 2.09265 0.00002 -0.00033 0.00348 0.00315 2.09579 A62 2.10331 0.00000 0.00008 -0.00084 -0.00076 2.10255 A63 2.10430 0.00007 -0.00002 0.00044 0.00042 2.10472 A64 2.08251 0.00008 -0.00020 0.00246 0.00226 2.08476 A65 2.09635 -0.00016 0.00022 -0.00290 -0.00268 2.09367 A66 2.10692 -0.00016 -0.00021 0.00186 0.00163 2.10855 A67 2.12942 -0.00025 0.00004 -0.00097 -0.00095 2.12846 A68 2.04627 0.00042 0.00016 -0.00047 -0.00034 2.04593 A69 2.08876 -0.00022 -0.00001 -0.00068 -0.00069 2.08807 A70 2.09361 0.00013 -0.00015 0.00207 0.00191 2.09552 A71 2.10080 0.00009 0.00016 -0.00137 -0.00121 2.09959 A72 2.06983 -0.00021 0.00017 -0.00230 -0.00213 2.06770 A73 2.07365 0.00002 -0.00004 0.00045 0.00041 2.07406 A74 2.13970 0.00019 -0.00013 0.00185 0.00172 2.14142 A75 2.06368 -0.00012 0.00011 -0.00134 -0.00124 2.06244 A76 2.09500 0.00018 -0.00023 0.00302 0.00279 2.09779 A77 2.12450 -0.00007 0.00012 -0.00167 -0.00155 2.12295 A78 2.07841 -0.00006 -0.00001 0.00001 -0.00000 2.07841 A79 2.12483 -0.00003 0.00014 -0.00160 -0.00147 2.12337 A80 2.07994 0.00009 -0.00013 0.00160 0.00147 2.08141 A81 2.07893 -0.00013 0.00014 -0.00172 -0.00159 2.07734 A82 2.05462 0.00034 -0.00002 0.00114 0.00112 2.05574 A83 2.14955 -0.00021 -0.00012 0.00064 0.00052 2.15007 A84 3.14519 -0.00037 -0.00040 -0.01168 -0.01208 3.13310 A85 3.13785 0.00031 0.00047 0.00840 0.00887 3.14673 D1 -0.00330 0.00011 0.00012 0.00508 0.00519 0.00189 D2 3.12748 -0.00018 -0.00053 -0.00473 -0.00525 3.12222 D3 0.00866 -0.00007 -0.00006 -0.00316 -0.00323 0.00543 D4 -3.11012 -0.00003 0.00021 -0.00422 -0.00401 -3.11413 D5 1.15145 0.00040 -0.00333 0.05744 0.05411 1.20556 D6 -0.96565 -0.00007 -0.00413 0.05712 0.05299 -0.91266 D7 -3.06769 0.00124 -0.00362 0.06086 0.05724 -3.01045 D8 0.00771 0.00001 0.00018 -0.00215 -0.00198 0.00574 D9 3.07096 0.00012 -0.00002 0.00497 0.00498 3.07594 D10 -0.00869 -0.00009 -0.00030 0.00164 0.00134 -0.00735 D11 3.13995 0.00006 -0.00056 0.00826 0.00770 -3.13554 D12 -3.06285 -0.00020 -0.00003 -0.00680 -0.00682 -3.06966 D13 0.08579 -0.00006 -0.00029 -0.00017 -0.00046 0.08533 D14 -1.58333 0.00031 -0.00048 0.01256 0.01208 -1.57125 D15 2.56467 -0.00027 -0.00060 0.00758 0.00698 2.57165 D16 0.51033 0.00006 -0.00075 0.01123 0.01048 0.52081 D17 1.46238 0.00049 -0.00074 0.02161 0.02087 1.48325 D18 -0.67280 -0.00009 -0.00087 0.01662 0.01576 -0.65704 D19 -2.72714 0.00024 -0.00101 0.02028 0.01927 -2.70787 D20 -0.00450 0.00005 -0.00002 0.00206 0.00205 -0.00245 D21 3.13063 -0.00000 -0.00003 0.00045 0.00041 3.13104 D22 -0.00049 -0.00010 -0.00015 -0.00113 -0.00128 -0.00177 D23 -3.13551 -0.00004 -0.00013 0.00052 0.00039 -3.13512 D24 0.00547 0.00010 0.00026 -0.00034 -0.00008 0.00540 D25 3.13964 -0.00005 0.00054 -0.00732 -0.00677 3.13288 D26 -0.00304 -0.00012 -0.00014 -0.00547 -0.00561 -0.00865 D27 -3.13358 0.00019 0.00053 0.00455 0.00507 -3.12851 D28 0.01010 0.00007 0.00009 0.00297 0.00306 0.01316 D29 3.13848 0.00005 -0.00006 0.00360 0.00355 -3.14116 D30 0.95868 -0.00099 -0.00486 0.00041 -0.00445 0.95424 D31 3.07854 0.00060 -0.00403 0.00560 0.00157 3.08011 D32 -1.08403 -0.00052 -0.00433 0.00030 -0.00404 -1.08808 D33 3.08121 -0.00075 -0.00448 0.00091 -0.00356 3.07765 D34 -1.08211 0.00084 -0.00366 0.00611 0.00245 -1.07966 D35 1.03850 -0.00028 -0.00396 0.00080 -0.00316 1.03534 D36 -1.09824 -0.00076 -0.00436 -0.00023 -0.00459 -1.10283 D37 1.02162 0.00083 -0.00354 0.00496 0.00142 1.02304 D38 -3.14096 -0.00029 -0.00384 -0.00035 -0.00419 3.13804 D39 -1.00933 0.00042 0.00145 0.03728 0.03873 -0.97060 D40 1.11014 0.00059 0.00166 0.04592 0.04759 1.15773 D41 -3.10841 0.00064 0.00166 0.04245 0.04411 -3.06430 D42 -3.12435 0.00020 0.00074 0.03647 0.03721 -3.08714 D43 -1.00488 0.00037 0.00095 0.04510 0.04607 -0.95880 D44 1.05976 0.00042 0.00095 0.04164 0.04259 1.10235 D45 1.05496 -0.00038 0.00088 0.03622 0.03708 1.09204 D46 -3.10875 -0.00021 0.00109 0.04485 0.04594 -3.06281 D47 -1.04412 -0.00016 0.00109 0.04138 0.04246 -1.00165 D48 -0.01560 0.00007 -0.00182 -0.03530 -0.03712 -0.05272 D49 -3.11944 -0.00017 -0.00154 -0.04882 -0.05036 3.11339 D50 2.05664 -0.00035 -0.00192 -0.03539 -0.03730 2.01934 D51 -1.04720 -0.00059 -0.00163 -0.04891 -0.05054 -1.09774 D52 -2.11309 -0.00065 -0.00179 -0.03876 -0.04055 -2.15364 D53 1.06626 -0.00089 -0.00151 -0.05228 -0.05379 1.01247 D54 1.01068 0.00089 -0.00026 0.00989 0.00963 1.02031 D55 3.10564 0.00090 -0.00015 0.00888 0.00873 3.11437 D56 -1.08346 0.00089 0.00009 0.00622 0.00632 -1.07715 D57 -1.11402 -0.00092 -0.00088 -0.00159 -0.00246 -1.11648 D58 0.98095 -0.00091 -0.00076 -0.00260 -0.00336 0.97758 D59 3.07502 -0.00092 -0.00052 -0.00525 -0.00578 3.06925 D60 3.09767 -0.00000 -0.00063 0.00453 0.00390 3.10156 D61 -1.09056 0.00001 -0.00052 0.00351 0.00299 -1.08756 D62 1.00352 -0.00000 -0.00028 0.00086 0.00058 1.00410 D63 2.38393 0.00002 -0.00121 0.01013 0.00891 2.39284 D64 -0.76958 -0.00032 -0.00194 -0.00069 -0.00264 -0.77222 D65 -1.76567 0.00029 -0.00102 0.01887 0.01786 -1.74781 D66 1.36400 -0.00006 -0.00174 0.00805 0.00632 1.37032 D67 0.31882 0.00001 -0.00115 0.01328 0.01214 0.33095 D68 -2.83470 -0.00033 -0.00188 0.00246 0.00059 -2.83411 D69 -0.01238 0.00002 0.00000 0.00088 0.00088 -0.01150 D70 -3.13970 0.00004 0.00016 0.00019 0.00035 -3.13935 D71 3.10417 -0.00002 -0.00029 0.00196 0.00167 3.10584 D72 -0.02315 -0.00000 -0.00013 0.00127 0.00114 -0.02201 D73 2.84813 0.00003 -0.00013 0.00293 0.00280 2.85093 D74 -0.29541 0.00003 -0.00021 0.00381 0.00360 -0.29181 D75 -0.30838 0.00001 -0.00030 0.00365 0.00335 -0.30503 D76 2.83126 0.00001 -0.00038 0.00453 0.00415 2.83541 D77 3.12663 0.00002 -0.00013 0.00193 0.00180 3.12844 D78 -0.03415 0.00002 -0.00037 0.00441 0.00404 -0.03011 D79 -0.01302 0.00002 -0.00005 0.00105 0.00101 -0.01201 D80 3.10938 0.00002 -0.00029 0.00354 0.00325 3.11263 D81 -3.13023 -0.00002 0.00015 -0.00208 -0.00193 -3.13216 D82 0.00400 -0.00003 0.00022 -0.00316 -0.00294 0.00106 D83 0.00944 -0.00002 0.00007 -0.00121 -0.00114 0.00830 D84 -3.13951 -0.00003 0.00014 -0.00229 -0.00215 3.14152 D85 0.00737 -0.00000 -0.00003 0.00020 0.00017 0.00754 D86 3.13946 -0.00001 -0.00010 0.00071 0.00060 3.14006 D87 -3.11522 -0.00000 0.00022 -0.00229 -0.00207 -3.11729 D88 0.01687 -0.00001 0.00015 -0.00178 -0.00164 0.01523 D89 3.14006 -0.00003 0.00007 -0.00164 -0.00158 3.13848 D90 0.00193 -0.00001 0.00008 -0.00132 -0.00124 0.00070 D91 0.00791 -0.00002 0.00014 -0.00212 -0.00198 0.00593 D92 -3.13021 -0.00001 0.00015 -0.00179 -0.00164 -3.13186 D93 3.13961 0.00003 -0.00005 0.00149 0.00144 3.14105 D94 0.00157 0.00002 -0.00015 0.00232 0.00217 0.00374 D95 -0.00546 0.00002 -0.00006 0.00116 0.00110 -0.00435 D96 3.13969 0.00001 -0.00016 0.00199 0.00183 3.14152 D97 -0.00030 -0.00000 -0.00002 0.00011 0.00009 -0.00021 D98 -3.13448 0.00001 -0.00009 0.00118 0.00109 -3.13339 D99 3.13771 0.00001 0.00009 -0.00072 -0.00063 3.13709 D100 0.00354 0.00002 0.00002 0.00035 0.00037 0.00391 D101 -3.10699 -0.00002 0.00024 -0.00497 -0.00475 -3.11173 D102 0.02759 -0.00010 -0.00027 -0.00254 -0.00281 0.02478 D103 -0.00140 0.00019 -0.00004 0.00791 0.00787 0.00647 D104 3.13317 0.00011 -0.00054 0.01034 0.00980 -3.14021 D105 -0.02307 -0.00016 -0.00032 0.00063 0.00030 -0.02277 D106 3.10380 0.00007 -0.00023 0.00625 0.00601 3.10981 D107 -3.12816 -0.00038 -0.00004 -0.01250 -0.01253 -3.14069 D108 -0.00128 -0.00015 0.00005 -0.00687 -0.00682 -0.00811 D109 3.14121 -0.00006 0.00009 -0.00333 -0.00325 3.13796 D110 0.00314 -0.00010 0.00001 -0.00388 -0.00388 -0.00074 D111 0.00666 0.00002 0.00059 -0.00579 -0.00519 0.00147 D112 -3.13141 -0.00002 0.00051 -0.00634 -0.00583 -3.13723 D113 -3.14016 -0.00008 -0.00007 -0.00227 -0.00234 3.14069 D114 0.00000 0.00001 -0.00013 0.00139 0.00127 0.00127 D115 -0.00210 -0.00004 0.00001 -0.00172 -0.00171 -0.00381 D116 3.13807 0.00004 -0.00005 0.00194 0.00189 3.13996 D117 -0.00060 0.00008 -0.00000 0.00294 0.00294 0.00234 D118 3.13982 0.00012 0.00004 0.00407 0.00410 -3.13926 D119 -3.14074 -0.00000 0.00006 -0.00079 -0.00072 -3.14146 D120 -0.00032 0.00004 0.00010 0.00034 0.00044 0.00012 D121 3.12937 0.00023 0.00006 0.00695 0.00701 3.13639 D122 0.00231 0.00001 -0.00003 0.00142 0.00139 0.00370 D123 -0.01107 0.00019 0.00002 0.00586 0.00588 -0.00519 D124 -3.13814 -0.00003 -0.00007 0.00033 0.00026 -3.13788 Item Value Threshold Converged? Maximum Force 0.002080 0.000002 NO RMS Force 0.000491 0.000001 NO Maximum Displacement 0.279348 0.000006 NO RMS Displacement 0.062520 0.000004 NO Predicted change in Energy=-2.501964D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977013 7.869162 6.605245 2 9 0 -2.045805 10.755615 2.942107 3 9 0 2.301744 9.685399 -0.105199 4 8 0 1.120454 8.344831 4.356184 5 7 0 1.192485 11.086614 5.072213 6 7 0 2.259975 10.776601 5.836767 7 7 0 2.765317 12.467600 4.432212 8 7 0 -0.477007 7.351965 6.480537 9 7 0 3.688104 4.362887 12.128649 10 6 0 3.176956 11.629209 5.420680 11 6 0 1.512934 12.091446 4.238467 12 6 0 -0.033689 10.315288 5.156337 13 6 0 -0.027154 9.131558 4.153633 14 6 0 -1.318705 8.275550 4.335223 15 6 0 -1.304127 7.052085 3.409011 16 6 0 -1.457296 7.826033 5.767681 17 6 0 -2.215781 7.207110 7.994067 18 6 0 -0.885937 7.002576 7.753403 19 6 0 2.922123 4.813281 11.385841 20 6 0 0.095947 6.446538 8.702166 21 6 0 -0.175667 6.403708 10.076679 22 6 0 0.745709 5.865364 10.960759 23 6 0 1.961239 5.369301 10.472380 24 6 0 2.249737 5.414640 9.103603 25 6 0 1.318267 5.951652 8.227882 26 6 0 0.051411 9.676492 2.732054 27 6 0 1.159023 9.413390 1.926326 28 6 0 1.221323 9.950641 0.649781 29 6 0 0.218801 10.750273 0.124419 30 6 0 -0.893260 11.014888 0.917069 31 6 0 -0.955109 10.476327 2.191568 32 1 0 4.170037 11.652589 5.847062 33 1 0 0.809652 12.512386 3.532939 34 1 0 1.010623 7.901458 5.216515 35 1 0 -2.179787 8.903146 4.092075 36 1 0 -2.782783 6.989920 8.887356 37 1 0 -1.105276 6.806896 10.463332 38 1 0 0.533815 5.834721 12.023450 39 1 0 3.193064 5.028516 8.733972 40 1 0 1.529971 5.983885 7.165447 41 1 0 1.966558 8.796846 2.299229 42 1 0 0.310127 11.150308 -0.878289 43 1 0 -1.710912 11.631058 0.562306 44 1 0 -0.883210 10.973769 4.972341 45 1 0 -0.093390 9.936665 6.177829 46 1 0 -0.424544 6.439216 3.616756 47 1 0 -2.200343 6.449047 3.567362 48 1 0 -1.277962 7.364557 2.362539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.755770 0.000000 3 F 8.728921 5.415960 0.000000 4 O 4.698273 4.223351 4.805883 0.000000 5 N 5.485153 3.890172 5.477176 2.834653 0.000000 6 N 6.039024 5.188376 6.041476 3.066617 1.349143 7 N 7.670858 5.319606 5.342625 4.439434 2.188726 8 N 2.555988 5.154265 7.519195 2.837347 4.326452 9 N 9.339472 12.575263 13.413357 9.102742 10.061307 10 C 7.308385 5.846685 5.922815 4.018643 2.086615 11 C 6.602193 4.016170 5.027795 3.768955 1.344436 12 C 4.092191 3.024122 5.790921 2.419709 1.451042 13 C 4.038034 2.860124 4.885505 1.406048 2.480636 14 C 2.840447 2.936013 5.900227 2.440233 3.840744 15 C 3.698929 3.805814 5.682106 2.906359 5.027597 16 C 1.735775 4.112500 7.216532 2.984337 4.258686 17 C 1.716569 6.176008 9.599378 5.065478 5.933301 18 C 2.538077 6.211213 8.894745 4.167535 5.309236 19 C 8.184882 11.458110 12.496655 8.070559 9.066877 20 C 3.982966 7.505566 9.639784 4.851874 5.992433 21 C 4.695311 8.563798 10.980788 6.178345 6.989001 22 C 6.069955 9.798259 11.809713 7.064601 7.882641 23 C 6.752064 10.088300 11.429340 6.853360 7.901927 24 C 6.291691 9.216383 10.151064 5.692036 7.038549 25 C 4.975864 7.895218 9.184135 4.555928 6.028425 26 C 5.238264 2.367899 3.621337 2.356687 2.960885 27 C 6.433019 3.619987 2.346677 2.654716 3.563342 28 C 7.578004 4.071470 1.344492 4.040573 4.566089 29 C 7.779148 3.614946 2.350603 4.950451 5.053895 30 C 6.825905 2.344432 3.608410 4.797058 4.649807 31 C 5.510531 1.353118 4.062979 3.679239 3.644548 32 H 8.122160 6.919539 6.541389 4.739614 3.128343 33 H 6.733307 3.404256 4.842958 4.259442 2.132780 34 H 4.222660 4.760347 5.759347 0.974070 3.193606 35 H 2.832088 2.184495 6.189762 3.357538 4.135266 36 H 2.453329 7.075987 10.676333 6.132093 6.865929 37 H 4.417764 8.546684 11.471156 6.679549 7.256711 38 H 6.769180 10.646146 12.847467 8.088990 8.737043 39 H 7.118328 9.684582 10.030551 5.870152 7.356042 40 H 4.917418 7.306996 8.195068 3.692388 5.525701 41 H 6.621274 4.511001 2.585179 2.269642 3.678541 42 H 8.807638 4.505732 2.590399 5.993917 6.015902 43 H 7.229937 2.557735 4.509164 5.762763 5.391233 44 H 4.085214 2.349696 6.130680 3.362385 2.081158 45 H 3.573869 3.866847 6.728762 2.706611 2.048962 46 H 4.182214 4.659930 5.641215 2.562253 5.131418 47 H 3.442191 4.354464 6.650599 3.904348 5.939940 48 H 4.598039 3.524877 4.928522 3.269244 5.224859 6 7 8 9 10 6 N 0.000000 7 N 2.255575 0.000000 8 N 4.430987 6.393592 0.000000 9 N 9.097420 11.214858 7.627837 0.000000 10 C 1.319440 1.359932 5.724471 9.902401 0.000000 11 C 2.200330 1.321927 5.607979 11.256863 2.092907 12 C 2.436533 3.604336 3.275870 9.894239 3.479153 13 C 3.281778 4.359435 2.963748 10.007209 4.255584 14 C 4.617017 5.853369 2.482707 10.055573 5.712812 15 C 5.698144 6.850920 3.195047 10.401261 6.713940 16 C 4.746444 6.415456 1.301488 8.884281 6.005069 17 C 6.117811 8.072850 2.309782 7.748564 7.433633 18 C 5.273853 7.363997 1.381841 6.858030 6.584408 19 C 8.172628 10.342443 6.485446 1.158165 9.061179 20 C 5.625209 7.849281 2.466518 5.383863 6.864462 21 C 6.559832 8.790914 3.731251 4.827448 7.760430 22 C 7.257310 9.502118 4.876208 3.504154 8.356156 23 C 7.128607 9.354999 5.080434 2.595796 8.135360 24 C 6.278769 8.475373 4.250745 3.510839 7.283167 25 C 5.466661 7.678453 2.870035 4.832834 6.600740 26 C 3.965759 4.248071 4.442272 11.391046 4.561891 27 C 4.285090 4.264721 5.259934 11.661527 4.603523 28 C 5.354049 4.798519 6.605691 13.002785 5.422506 29 C 6.066136 5.290656 7.241055 14.033399 6.129730 30 C 5.848342 5.277479 6.674013 13.818015 6.101358 31 C 4.869744 4.777785 5.327802 12.557036 5.369383 32 H 2.101380 2.153899 6.363307 9.634850 1.080998 33 H 3.228624 2.152981 6.080606 12.189587 3.153997 34 H 3.195629 4.954163 2.027988 8.213890 4.316343 35 H 5.124966 6.105332 3.318189 10.937670 6.155592 36 H 7.005317 8.979683 3.352680 7.699329 8.310196 37 H 6.963374 9.132331 4.068720 5.632314 8.186608 38 H 8.104125 10.324803 5.835038 3.482370 9.173814 39 H 6.504224 8.603957 4.893445 3.494561 7.385615 40 H 5.026771 7.143893 2.523630 5.649650 6.134041 41 H 4.064443 4.319961 5.053912 10.919762 4.385293 42 H 7.002395 5.997052 8.318612 15.055239 6.937223 43 H 6.657175 5.976002 7.406660 14.688634 6.891666 44 H 3.265841 3.979324 3.944251 10.761663 4.137095 45 H 2.521932 4.198215 2.630489 8.987711 3.759407 46 H 5.563093 6.868886 3.006177 9.678705 6.569702 47 H 6.616069 7.850396 3.503104 10.598184 7.693128 48 H 6.019078 6.831741 4.195187 11.359962 6.883733 11 12 13 14 15 11 C 0.000000 12 C 2.527700 0.000000 13 C 3.337665 1.551346 0.000000 14 C 4.752748 2.546768 1.560074 0.000000 15 C 5.832580 3.913522 2.551339 1.534583 0.000000 16 C 5.417980 2.932028 2.520883 1.507716 2.487122 17 C 7.201707 4.740782 4.821050 3.915795 4.677380 18 C 6.633699 4.294781 4.269475 3.673106 4.364754 19 C 10.297692 8.821317 8.924717 8.926541 9.300712 20 C 7.334674 5.249470 5.283336 4.941327 5.508573 21 C 8.323849 6.287319 6.522706 6.146108 6.793497 22 C 9.194669 7.355311 7.589618 7.346327 7.914482 23 C 9.178773 7.530129 7.618060 7.541154 7.961505 24 C 8.294104 6.694124 6.595598 6.607271 6.909381 25 C 7.324644 5.504862 5.340549 5.244704 5.595482 26 C 3.199583 2.508476 1.524471 2.531800 3.030391 27 C 3.555733 3.559347 2.539162 3.638215 3.720380 28 C 4.188884 4.692235 3.808749 4.779138 4.732111 29 C 4.516516 5.056991 4.349172 5.120454 5.175369 30 C 4.240334 4.381746 3.843491 4.400995 4.699191 31 C 3.590215 3.108827 2.553273 3.093684 3.650947 32 H 3.136937 4.465063 5.180706 6.619391 7.554813 33 H 1.081465 2.859000 3.537725 4.808777 5.856475 34 H 4.331847 2.630739 1.928690 2.518410 3.057216 35 H 4.880869 2.780744 2.165593 1.092914 2.158653 36 H 8.129633 5.704043 5.881177 4.951595 5.674729 37 H 8.574989 6.451458 6.810191 6.305253 7.061381 38 H 10.035499 8.219172 8.550897 8.276370 8.892050 39 H 8.539168 7.152718 6.941489 7.088602 7.257739 40 H 6.772725 5.024203 4.626393 4.623511 4.825347 41 H 3.849780 3.803908 2.743307 3.899997 3.869521 42 H 5.339820 6.101817 5.432250 6.172360 6.146721 43 H 4.911140 5.064528 4.688301 5.064402 5.407050 44 H 2.743953 1.090475 2.190172 2.806414 4.242732 45 H 3.314285 1.091039 2.179439 2.766930 4.177683 46 H 6.007334 4.188916 2.773962 2.165143 1.091986 47 H 6.787892 4.708190 3.501761 2.168642 1.091757 48 H 5.801007 4.249745 2.809774 2.173258 1.092441 16 17 18 19 20 16 C 0.000000 17 C 2.432110 0.000000 18 C 2.224326 1.366836 0.000000 19 C 7.734320 6.605498 5.699906 0.000000 20 C 3.595382 2.534554 1.474254 4.225743 0.000000 21 C 4.715193 3.024036 2.502146 3.720170 1.401747 22 C 5.972061 4.401360 3.773943 2.454455 2.420991 23 C 6.313170 5.192984 4.262257 1.437660 2.788084 24 C 5.539430 4.938104 3.765239 2.454047 2.421730 25 C 4.155677 3.757704 2.487587 3.720342 1.401400 26 C 3.862049 6.239134 5.765622 10.333433 6.787991 27 C 4.911297 7.285222 6.629383 10.665456 7.472908 28 C 6.154824 8.560326 7.974527 12.022819 8.853593 29 C 6.573194 8.967304 8.571294 13.014432 9.597654 30 C 5.832270 8.144455 7.926801 12.751951 9.080533 31 C 4.479378 6.778353 6.557876 11.473346 7.728635 32 H 6.805564 8.071591 7.128788 8.888841 7.200888 33 H 5.665247 7.563125 7.144602 11.198519 8.001549 34 H 2.529841 4.313536 3.292526 7.158998 3.886282 35 H 2.118920 4.254806 4.323372 9.795688 5.697967 36 H 3.491186 1.080106 2.209986 6.597434 2.935413 37 H 4.817852 2.736908 2.725824 4.587534 2.162060 38 H 6.860357 5.067510 4.648965 2.674677 3.405433 39 H 6.184726 5.877869 4.636451 2.674349 3.406454 40 H 3.777702 4.026606 2.687013 4.595663 2.152203 41 H 4.969448 7.242265 6.411252 9.967367 7.072533 42 H 7.638291 10.032333 9.650925 14.049530 10.675037 43 H 6.452787 8.663560 8.591584 13.604999 9.818417 44 H 3.297026 5.009420 4.848163 9.672908 5.946945 45 H 2.546219 3.905603 3.423367 7.903529 4.311509 46 H 2.759768 4.791560 4.200251 8.614088 5.111982 47 H 2.699928 4.491171 4.422330 9.489152 5.624871 48 H 3.440946 5.711252 5.417207 10.274711 6.551431 21 22 23 24 25 21 C 0.000000 22 C 1.385765 0.000000 23 C 2.406854 1.400752 0.000000 24 C 2.794229 2.431929 1.399585 0.000000 25 C 2.419554 2.793543 2.406307 1.386688 0.000000 26 C 8.044016 9.094962 9.061566 7.974500 6.758956 27 C 8.790213 9.714952 9.488585 8.288121 7.191565 28 C 10.168516 11.100989 10.863683 9.648836 8.569068 29 C 10.867185 11.898160 11.792847 10.640461 9.481651 30 C 10.279902 11.405241 11.459703 10.404833 9.163799 31 C 8.908913 10.052485 10.156704 9.147018 7.878960 32 H 8.020321 8.447952 8.108764 7.294149 6.804527 33 H 9.005961 9.967923 10.025250 9.136965 8.083589 34 H 5.222234 6.100180 5.910973 4.777982 3.600656 35 H 6.788164 8.060116 8.387160 7.543591 6.168680 36 H 2.924925 4.244276 5.257799 5.277739 4.281532 37 H 1.084544 2.135430 3.386780 3.878576 3.406206 38 H 2.148727 1.084043 2.158697 3.412677 3.877547 39 H 3.878448 3.412981 2.157681 1.084244 2.150156 40 H 3.400107 3.877307 3.391093 2.144423 1.083802 41 H 8.414568 9.225299 8.862758 7.603880 6.607899 42 H 11.948954 12.972409 12.844605 11.674678 10.533979 43 H 10.963825 12.141089 12.284293 11.282036 10.009627 44 H 6.887694 8.038054 8.351728 7.601749 6.377045 45 H 5.262089 6.336876 6.597384 5.873594 4.698492 46 H 6.464812 7.458765 7.337319 6.189266 4.953543 47 H 6.817080 7.980114 8.134119 7.177964 5.860757 48 H 7.851512 8.959476 8.957845 7.854220 6.568025 26 27 28 29 30 26 C 0.000000 27 C 1.394713 0.000000 28 C 2.404103 1.386393 0.000000 29 C 2.825028 2.432723 1.385809 0.000000 30 C 2.444970 2.792000 2.382336 1.391041 0.000000 31 C 1.394612 2.381123 2.718512 2.392951 1.384999 32 H 5.529133 5.427006 6.213154 7.012495 7.095666 33 H 3.042801 3.508139 3.878738 3.882287 3.461962 34 H 3.200528 3.623990 5.009851 5.888308 5.639455 35 H 2.725063 4.012290 4.951180 4.990731 4.024335 36 H 7.289587 8.358648 9.625819 9.996941 9.126673 37 H 8.327375 9.208764 10.564184 11.144349 10.434716 38 H 10.065881 10.730781 12.115024 12.878230 12.337843 39 H 8.215637 8.349161 9.667949 10.756819 10.660144 40 H 5.956212 6.272758 7.634417 8.603121 8.380052 41 H 2.151489 1.082264 2.146462 3.405926 3.874099 42 H 3.908150 3.406372 2.145804 1.083416 2.165591 43 H 3.410852 3.874936 3.380747 2.165945 1.083548 44 H 2.752332 3.985437 4.915320 4.976618 4.055494 45 H 3.458616 4.462918 5.682251 6.115815 5.429361 46 H 3.389571 3.769742 4.882820 5.585295 5.333365 47 H 4.023001 4.771338 5.699231 6.017197 5.438697 48 H 2.692363 3.213548 3.983440 4.325800 3.944907 31 32 33 34 35 31 C 0.000000 32 H 6.404167 0.000000 33 H 3.009849 4.169725 0.000000 34 H 4.432195 4.944742 4.912787 0.000000 35 H 2.754389 7.138605 4.719744 3.527954 0.000000 36 H 7.767175 8.906491 8.489583 5.356856 5.197958 37 H 9.050379 8.521714 9.178775 5.762307 6.792773 38 H 10.973937 9.231330 10.805372 7.129734 8.926678 39 H 9.470430 7.291575 9.420175 5.038785 8.088727 40 H 7.148226 6.390797 7.505684 2.783010 5.632940 41 H 3.371704 5.059417 4.082365 3.197825 4.518603 42 H 3.388081 7.770556 4.643674 6.942071 5.996159 43 H 2.135213 7.906622 3.994326 6.555786 4.485601 44 H 2.825831 5.173126 2.702777 3.617363 2.596817 45 H 4.113888 4.607668 3.800693 2.506998 3.125954 46 H 4.314038 7.298198 6.197875 2.599439 3.062313 47 H 4.434230 8.535551 6.769441 3.890951 2.509651 48 H 3.133141 7.759498 5.676980 3.697439 2.484319 36 37 38 39 40 36 H 0.000000 37 H 2.308945 0.000000 38 H 4.708438 2.462867 0.000000 39 H 6.291374 4.962767 4.306069 0.000000 40 H 4.751519 4.300922 4.961327 2.477676 0.000000 41 H 8.320135 8.946991 10.265836 7.557152 5.637680 42 H 11.056344 12.227058 13.955656 11.755136 9.637511 43 H 9.591431 11.030397 13.038180 11.593907 9.273368 44 H 5.899727 6.896602 8.839451 8.130923 5.960881 45 H 4.822623 5.402306 7.168725 6.436192 4.385791 46 H 5.800327 6.890152 8.482710 6.423633 4.076845 47 H 5.379045 6.991540 8.908335 7.602672 5.203637 48 H 6.706570 8.121801 9.947670 8.126643 5.732248 41 42 43 44 45 41 H 0.000000 42 H 4.287093 0.000000 43 H 4.957161 2.528049 0.000000 44 H 4.472773 5.973700 4.534924 0.000000 45 H 4.537192 7.171091 6.084525 1.775556 0.000000 46 H 3.607169 6.552828 6.159516 4.755014 4.347518 47 H 4.948069 6.940325 6.010253 4.917511 4.839140 48 H 3.547164 5.230382 4.650947 4.471387 4.751357 46 47 48 46 H 0.000000 47 H 1.776513 0.000000 48 H 1.776975 1.772158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2383760 0.0727079 0.0647087 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.8622658991 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.028780 0.003228 -0.002790 Rot= 1.000000 0.000026 0.000591 -0.000576 Ang= 0.09 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2613 501. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 2791 2670. Error on total polarization charges = 0.00949 SCF Done: E(RM062X) = -1794.87973103 A.U. after 11 cycles NFock= 11 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 -0.000130619 0.000450634 -0.000334037 2 9 -0.000078935 0.001453307 0.000264270 3 9 -0.000917922 0.000220162 0.000477056 4 8 -0.000921114 -0.000023646 0.000958855 5 7 0.001049980 -0.000733238 0.001140730 6 7 -0.000486866 -0.001790077 0.001186305 7 7 -0.000902522 0.000700848 -0.000870974 8 7 -0.000300556 -0.000212920 -0.000813036 9 7 -0.000271427 0.000408332 -0.000759284 10 6 -0.003128296 0.000284139 -0.001476997 11 6 0.002250094 0.000982338 0.000362699 12 6 0.001835495 0.000225267 -0.000369606 13 6 -0.000448742 -0.000092562 0.000137620 14 6 -0.000101904 -0.000094371 0.000677047 15 6 0.000169875 0.000002972 0.000293328 16 6 -0.000238198 -0.000756781 0.000051180 17 6 0.000064965 -0.000027988 -0.000176501 18 6 0.000703442 -0.000242469 -0.000096027 19 6 0.000329013 -0.000703860 0.001435869 20 6 0.000405793 -0.000102559 0.000119728 21 6 0.000489670 -0.000320648 -0.000831390 22 6 0.000516982 -0.000127781 -0.000727459 23 6 0.000239409 0.000102005 -0.000188946 24 6 -0.000829492 0.000241775 0.000634667 25 6 -0.000753763 0.000270980 0.000254286 26 6 -0.000202415 -0.001071023 -0.000384242 27 6 -0.000015604 0.000146914 0.000405939 28 6 0.000825119 -0.000030073 -0.000428937 29 6 0.000209104 -0.000157786 -0.000120213 30 6 0.000006831 -0.000106325 0.000228157 31 6 0.000207623 0.000138074 -0.000164219 32 1 -0.000337453 -0.000059002 -0.000140279 33 1 0.000313009 0.000035205 -0.000314756 34 1 0.000320590 0.000653791 0.000037747 35 1 0.000288566 -0.000502688 0.000344452 36 1 0.000154586 -0.000010370 -0.000172674 37 1 -0.000101940 0.000151028 -0.000114443 38 1 0.000317635 -0.000116797 0.000022007 39 1 -0.000015283 0.000024445 0.000296051 40 1 -0.000201075 0.000143724 0.000009026 41 1 0.000098914 0.000014163 0.000163135 42 1 0.000103307 -0.000059349 0.000096926 43 1 -0.000087703 -0.000017570 0.000076910 44 1 -0.000689437 0.000593356 -0.000864160 45 1 0.000362175 0.000187232 -0.000117645 46 1 -0.000166518 0.000011965 -0.000205910 47 1 -0.000182359 -0.000184666 -0.000020391 48 1 0.000247968 0.000101895 0.000018134 ------------------------------------------------------------------- Cartesian Forces: Max 0.003128296 RMS 0.000610674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002731092 RMS 0.000583267 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= 1.34D-04 DEPred=-2.50D-04 R=-5.36D-01 Trust test=-5.36D-01 RLast= 2.05D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Eigenvalues --- 0.00237 0.00294 0.00309 0.00576 0.00731 Eigenvalues --- 0.01066 0.01106 0.01211 0.01322 0.01508 Eigenvalues --- 0.01576 0.01692 0.01704 0.01731 0.01794 Eigenvalues --- 0.02019 0.02095 0.02105 0.02151 0.02157 Eigenvalues --- 0.02185 0.02186 0.02191 0.02205 0.02209 Eigenvalues --- 0.02213 0.02216 0.02233 0.02242 0.02250 Eigenvalues --- 0.02264 0.02267 0.02282 0.02367 0.02458 Eigenvalues --- 0.02511 0.02548 0.02616 0.04239 0.04521 Eigenvalues --- 0.04771 0.05335 0.05415 0.05589 0.05655 Eigenvalues --- 0.05827 0.06427 0.07367 0.09376 0.12594 Eigenvalues --- 0.15036 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16052 0.16670 Eigenvalues --- 0.17348 0.17678 0.19306 0.21923 0.22066 Eigenvalues --- 0.22381 0.22752 0.23351 0.23530 0.23714 Eigenvalues --- 0.23755 0.24435 0.24642 0.24855 0.24977 Eigenvalues --- 0.24996 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.26420 0.27203 0.28100 0.29008 0.29064 Eigenvalues --- 0.30669 0.31508 0.32973 0.33607 0.34510 Eigenvalues --- 0.34535 0.34543 0.34633 0.34783 0.34839 Eigenvalues --- 0.35266 0.35381 0.35493 0.35500 0.35530 Eigenvalues --- 0.35549 0.35606 0.35719 0.35784 0.36028 Eigenvalues --- 0.36167 0.38249 0.39816 0.41889 0.42555 Eigenvalues --- 0.43069 0.43167 0.44595 0.45768 0.46261 Eigenvalues --- 0.46728 0.46792 0.46876 0.47054 0.47252 Eigenvalues --- 0.47807 0.48045 0.48224 0.49566 0.52322 Eigenvalues --- 0.52414 0.53763 0.54194 0.56298 0.59844 Eigenvalues --- 0.62951 0.64865 1.29539 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-6.32945155D-04. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.38495 0.32960 0.28545 Iteration 1 RMS(Cart)= 0.09282664 RMS(Int)= 0.00091880 Iteration 2 RMS(Cart)= 0.00255519 RMS(Int)= 0.00000436 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000434 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000434 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28014 -0.00045 0.00210 -0.00428 -0.00218 3.27796 R2 3.24385 0.00045 0.00134 -0.00155 -0.00021 3.24364 R3 2.55702 0.00051 0.00185 -0.00260 -0.00076 2.55626 R4 2.54072 -0.00105 -0.00451 0.00672 0.00221 2.54293 R5 2.65705 -0.00070 -0.00391 0.00582 0.00192 2.65896 R6 1.84072 -0.00030 -0.00216 0.00358 0.00142 1.84214 R7 2.54951 -0.00167 -0.00088 -0.00002 -0.00090 2.54861 R8 2.54062 0.00128 0.00316 -0.00399 -0.00083 2.53978 R9 2.74207 -0.00134 -0.00504 0.00713 0.00209 2.74416 R10 2.49338 -0.00005 -0.00035 0.00051 0.00017 2.49355 R11 2.56990 -0.00018 -0.00041 0.00045 0.00004 2.56994 R12 2.49808 -0.00273 -0.00442 0.00519 0.00077 2.49885 R13 2.45946 -0.00044 -0.00158 0.00256 0.00098 2.46044 R14 2.61130 -0.00052 -0.00075 0.00084 0.00008 2.61139 R15 2.18861 -0.00083 -0.00072 0.00092 0.00020 2.18881 R16 2.04279 -0.00036 -0.00057 0.00042 -0.00015 2.04264 R17 2.04367 0.00001 0.00029 -0.00053 -0.00023 2.04344 R18 2.93162 -0.00064 -0.00079 0.00075 -0.00004 2.93158 R19 2.06070 0.00104 0.00127 -0.00095 0.00031 2.06101 R20 2.06177 -0.00020 0.00077 -0.00152 -0.00075 2.06101 R21 2.94811 0.00027 -0.00040 0.00194 0.00153 2.94965 R22 2.88083 -0.00038 0.00025 -0.00167 -0.00142 2.87942 R23 2.89994 -0.00000 -0.00006 0.00010 0.00005 2.89999 R24 2.84917 -0.00110 -0.00168 0.00228 0.00060 2.84977 R25 2.06531 -0.00059 0.00053 -0.00126 -0.00073 2.06457 R26 2.06356 -0.00018 -0.00036 0.00039 0.00002 2.06358 R27 2.06312 0.00025 0.00051 -0.00049 0.00002 2.06314 R28 2.06441 0.00002 -0.00002 0.00000 -0.00001 2.06440 R29 2.58294 0.00027 -0.00001 0.00005 0.00004 2.58298 R30 2.04110 -0.00022 -0.00043 0.00041 -0.00002 2.04109 R31 2.78594 0.00018 -0.00006 0.00037 0.00031 2.78625 R32 2.71678 0.00058 0.00094 -0.00090 0.00005 2.71683 R33 2.64892 -0.00078 -0.00145 0.00161 0.00016 2.64908 R34 2.64826 -0.00110 -0.00164 0.00166 0.00002 2.64828 R35 2.61872 0.00030 -0.00012 0.00050 0.00038 2.61909 R36 2.04949 0.00010 0.00047 -0.00066 -0.00019 2.04930 R37 2.64704 -0.00097 -0.00116 0.00094 -0.00022 2.64682 R38 2.04855 -0.00004 0.00013 -0.00029 -0.00015 2.04839 R39 2.64483 -0.00064 -0.00098 0.00097 -0.00001 2.64482 R40 2.62046 0.00041 0.00008 0.00028 0.00036 2.62083 R41 2.04892 -0.00012 0.00002 -0.00021 -0.00019 2.04874 R42 2.04809 -0.00004 0.00006 -0.00014 -0.00008 2.04801 R43 2.63563 -0.00030 -0.00047 0.00034 -0.00014 2.63549 R44 2.63544 0.00062 0.00010 0.00024 0.00034 2.63577 R45 2.61990 -0.00017 0.00049 -0.00102 -0.00053 2.61937 R46 2.04518 0.00012 0.00006 0.00009 0.00015 2.04533 R47 2.61880 -0.00032 0.00022 -0.00064 -0.00042 2.61838 R48 2.62869 0.00017 0.00001 0.00021 0.00022 2.62891 R49 2.04736 -0.00010 -0.00009 0.00002 -0.00007 2.04729 R50 2.61727 -0.00019 -0.00048 0.00064 0.00016 2.61743 R51 2.04761 0.00003 0.00014 -0.00019 -0.00006 2.04755 A1 1.56335 -0.00071 -0.00143 0.00170 0.00027 1.56363 A2 1.86491 -0.00002 0.00574 -0.00932 -0.00358 1.86133 A3 1.91196 0.00102 0.00028 0.00169 0.00197 1.91393 A4 2.11019 -0.00064 -0.00401 0.00507 0.00106 2.11126 A5 2.25837 -0.00038 0.00332 -0.00603 -0.00270 2.25567 A6 1.79538 -0.00237 -0.00259 -0.00055 -0.00314 1.79224 A7 1.79043 -0.00145 -0.00113 -0.00179 -0.00292 1.78751 A8 1.95382 0.00008 0.00054 -0.00015 0.00039 1.95422 A9 2.00118 0.00242 0.00289 0.00068 0.00357 2.00475 A10 2.12709 -0.00125 -0.00122 -0.00086 -0.00208 2.12501 A11 2.15488 -0.00117 -0.00167 0.00018 -0.00149 2.15339 A12 1.92580 0.00037 0.00053 -0.00002 0.00052 1.92632 A13 2.14181 0.00016 -0.00007 0.00094 0.00087 2.14268 A14 2.21549 -0.00054 -0.00042 -0.00102 -0.00143 2.21406 A15 1.94397 0.00034 -0.00103 0.00303 0.00200 1.94597 A16 1.90450 -0.00007 0.00303 -0.00588 -0.00285 1.90164 A17 1.85979 -0.00028 -0.00183 0.00159 -0.00025 1.85954 A18 1.93369 -0.00055 -0.00321 0.00389 0.00068 1.93437 A19 1.91833 0.00026 0.00137 -0.00161 -0.00025 1.91808 A20 1.90170 0.00031 0.00183 -0.00123 0.00060 1.90230 A21 1.91481 0.00014 0.00144 -0.00263 -0.00119 1.91362 A22 1.93043 -0.00115 -0.00241 0.00424 0.00184 1.93227 A23 1.86741 0.00040 -0.00082 -0.00088 -0.00170 1.86570 A24 1.91766 0.00137 0.00243 0.00032 0.00275 1.92041 A25 1.90730 -0.00161 -0.00282 0.00193 -0.00089 1.90641 A26 1.92553 0.00080 0.00206 -0.00303 -0.00098 1.92455 A27 1.93835 0.00017 -0.00182 0.00193 0.00013 1.93848 A28 1.92866 0.00002 -0.00223 0.00612 0.00390 1.93256 A29 1.88734 0.00004 0.00146 -0.00234 -0.00088 1.88646 A30 1.91411 -0.00079 -0.00148 -0.00064 -0.00211 1.91200 A31 1.90819 -0.00006 0.00216 -0.00448 -0.00233 1.90586 A32 1.88615 0.00066 0.00209 -0.00081 0.00127 1.88743 A33 1.91802 0.00026 -0.00234 0.00425 0.00191 1.91993 A34 1.92307 0.00013 0.00211 -0.00276 -0.00064 1.92243 A35 1.92874 -0.00023 -0.00037 -0.00017 -0.00054 1.92820 A36 1.90035 -0.00012 0.00093 -0.00153 -0.00060 1.89975 A37 1.90020 -0.00012 -0.00136 0.00152 0.00016 1.90036 A38 1.89293 0.00009 0.00105 -0.00136 -0.00031 1.89262 A39 1.98691 0.00070 0.00057 -0.00067 -0.00012 1.98679 A40 2.13119 0.00125 -0.00131 0.00334 0.00202 2.13321 A41 2.16488 -0.00195 0.00080 -0.00298 -0.00219 2.16268 A42 1.92487 0.00047 0.00066 -0.00020 0.00047 1.92533 A43 2.11051 -0.00018 0.00149 -0.00276 -0.00127 2.10924 A44 2.24756 -0.00029 -0.00219 0.00301 0.00082 2.24838 A45 1.99575 -0.00054 -0.00033 -0.00072 -0.00105 1.99470 A46 2.08411 0.00036 -0.00009 0.00094 0.00086 2.08497 A47 2.20325 0.00017 0.00041 -0.00022 0.00019 2.20344 A48 2.11008 0.00018 0.00116 -0.00161 -0.00046 2.10962 A49 2.09013 0.00026 -0.00004 0.00062 0.00058 2.09071 A50 2.08297 -0.00044 -0.00112 0.00100 -0.00012 2.08285 A51 2.10437 0.00032 0.00072 -0.00061 0.00011 2.10448 A52 2.09938 -0.00034 -0.00174 0.00209 0.00035 2.09973 A53 2.07931 0.00001 0.00099 -0.00144 -0.00045 2.07886 A54 2.08531 0.00031 0.00149 -0.00188 -0.00039 2.08492 A55 2.10183 0.00019 0.00175 -0.00224 -0.00049 2.10134 A56 2.09601 -0.00050 -0.00324 0.00412 0.00088 2.09689 A57 2.08912 0.00017 0.00097 -0.00119 -0.00022 2.08890 A58 2.08996 0.00061 0.00224 -0.00272 -0.00048 2.08947 A59 2.10410 -0.00077 -0.00321 0.00391 0.00070 2.10480 A60 2.08484 0.00054 0.00244 -0.00303 -0.00058 2.08425 A61 2.09579 -0.00054 -0.00323 0.00408 0.00085 2.09664 A62 2.10255 0.00000 0.00079 -0.00105 -0.00026 2.10228 A63 2.10472 0.00004 -0.00033 0.00063 0.00029 2.10501 A64 2.08476 -0.00027 -0.00217 0.00296 0.00079 2.08555 A65 2.09367 0.00022 0.00251 -0.00359 -0.00108 2.09259 A66 2.10855 -0.00153 -0.00182 0.00045 -0.00135 2.10720 A67 2.12846 0.00140 0.00076 0.00050 0.00127 2.12974 A68 2.04593 0.00012 0.00082 -0.00084 -0.00001 2.04592 A69 2.08807 0.00010 0.00037 -0.00065 -0.00028 2.08779 A70 2.09552 -0.00014 -0.00178 0.00264 0.00086 2.09638 A71 2.09959 0.00005 0.00138 -0.00197 -0.00058 2.09901 A72 2.06770 0.00016 0.00196 -0.00299 -0.00103 2.06667 A73 2.07406 -0.00014 -0.00041 0.00049 0.00008 2.07414 A74 2.14142 -0.00002 -0.00155 0.00250 0.00095 2.14237 A75 2.06244 0.00005 0.00119 -0.00192 -0.00073 2.06171 A76 2.09779 -0.00014 -0.00262 0.00404 0.00142 2.09921 A77 2.12295 0.00009 0.00142 -0.00211 -0.00069 2.12227 A78 2.07841 0.00016 -0.00003 0.00032 0.00029 2.07870 A79 2.12337 0.00003 0.00143 -0.00221 -0.00078 2.12259 A80 2.08141 -0.00019 -0.00140 0.00189 0.00048 2.08189 A81 2.07734 0.00099 0.00151 -0.00113 0.00038 2.07772 A82 2.05574 -0.00060 -0.00076 0.00052 -0.00024 2.05550 A83 2.15007 -0.00040 -0.00078 0.00058 -0.00020 2.14987 A84 3.13310 0.00072 0.00585 0.00237 0.00822 3.14132 A85 3.14673 -0.00029 -0.00361 0.00281 -0.00080 3.14593 D1 0.00189 -0.00003 -0.00272 0.00593 0.00321 0.00510 D2 3.12222 -0.00025 0.00115 -0.00951 -0.00837 3.11385 D3 0.00543 0.00003 0.00174 -0.00332 -0.00158 0.00385 D4 -3.11413 0.00002 0.00328 -0.00541 -0.00214 -3.11627 D5 1.20556 0.00050 -0.04634 0.07199 0.02565 1.23121 D6 -0.91266 -0.00056 -0.04878 0.07058 0.02180 -0.89086 D7 -3.01045 -0.00111 -0.04939 0.07236 0.02298 -2.98748 D8 0.00574 0.00011 0.00192 -0.00154 0.00038 0.00612 D9 3.07594 0.00010 -0.00314 0.00805 0.00491 3.08085 D10 -0.00735 -0.00012 -0.00199 0.00116 -0.00082 -0.00817 D11 -3.13554 -0.00019 -0.00695 0.00902 0.00208 -3.13346 D12 -3.06966 -0.00011 0.00408 -0.01013 -0.00606 -3.07572 D13 0.08533 -0.00017 -0.00087 -0.00227 -0.00315 0.08218 D14 -1.57125 -0.00033 -0.00931 0.01358 0.00428 -1.56698 D15 2.57165 0.00018 -0.00666 0.01071 0.00406 2.57571 D16 0.52081 0.00000 -0.00937 0.01433 0.00496 0.52577 D17 1.48325 -0.00028 -0.01574 0.02578 0.01003 1.49328 D18 -0.65704 0.00023 -0.01309 0.02291 0.00982 -0.64722 D19 -2.70787 0.00005 -0.01580 0.02652 0.01072 -2.69715 D20 -0.00245 -0.00008 -0.00132 0.00148 0.00016 -0.00229 D21 3.13104 0.00000 -0.00039 0.00070 0.00032 3.13136 D22 -0.00177 0.00001 0.00019 -0.00081 -0.00062 -0.00239 D23 -3.13512 -0.00007 -0.00077 -0.00001 -0.00078 -3.13590 D24 0.00540 0.00006 0.00107 -0.00024 0.00083 0.00623 D25 3.13288 0.00013 0.00629 -0.00849 -0.00220 3.13068 D26 -0.00865 0.00002 0.00289 -0.00676 -0.00388 -0.01253 D27 -3.12851 0.00019 -0.00104 0.00892 0.00786 -3.12064 D28 0.01316 0.00000 -0.00152 0.00416 0.00264 0.01579 D29 -3.14116 -0.00000 -0.00241 0.00489 0.00248 -3.13868 D30 0.95424 0.00013 -0.01631 0.01191 -0.00439 0.94984 D31 3.08011 -0.00033 -0.01678 0.01569 -0.00109 3.07902 D32 -1.08808 0.00050 -0.01451 0.01337 -0.00114 -1.08922 D33 3.07765 -0.00011 -0.01538 0.00919 -0.00618 3.07147 D34 -1.07966 -0.00056 -0.01585 0.01297 -0.00288 -1.08254 D35 1.03534 0.00026 -0.01358 0.01065 -0.00293 1.03241 D36 -1.10283 0.00010 -0.01427 0.00910 -0.00516 -1.10800 D37 1.02304 -0.00035 -0.01474 0.01288 -0.00186 1.02118 D38 3.13804 0.00047 -0.01247 0.01056 -0.00191 3.13613 D39 -0.97060 -0.00041 -0.01813 -0.05126 -0.06939 -1.03999 D40 1.15773 -0.00129 -0.02275 -0.04655 -0.06930 1.08843 D41 -3.06430 -0.00046 -0.02062 -0.04544 -0.06605 -3.13035 D42 -3.08714 -0.00075 -0.01998 -0.05094 -0.07093 3.12512 D43 -0.95880 -0.00163 -0.02460 -0.04623 -0.07083 -1.02964 D44 1.10235 -0.00079 -0.02247 -0.04512 -0.06759 1.03476 D45 1.09204 -0.00013 -0.01936 -0.05160 -0.07096 1.02108 D46 -3.06281 -0.00101 -0.02398 -0.04689 -0.07087 -3.13368 D47 -1.00165 -0.00018 -0.02185 -0.04578 -0.06763 -1.06928 D48 -0.05272 0.00046 0.01569 0.01305 0.02874 -0.02398 D49 3.11339 0.00096 0.02494 0.00773 0.03268 -3.13712 D50 2.01934 -0.00001 0.01543 0.01046 0.02588 2.04522 D51 -1.09774 0.00049 0.02468 0.00514 0.02983 -1.06792 D52 -2.15364 0.00115 0.01792 0.01018 0.02810 -2.12554 D53 1.01247 0.00165 0.02717 0.00486 0.03204 1.04451 D54 1.02031 -0.00021 -0.00694 0.01409 0.00715 1.02746 D55 3.11437 -0.00011 -0.00594 0.01315 0.00721 3.12158 D56 -1.07715 -0.00007 -0.00351 0.00958 0.00606 -1.07109 D57 -1.11648 0.00020 -0.00192 0.00551 0.00358 -1.11289 D58 0.97758 0.00029 -0.00093 0.00457 0.00364 0.98122 D59 3.06925 0.00033 0.00150 0.00099 0.00250 3.07174 D60 3.10156 -0.00010 -0.00487 0.00953 0.00466 3.10622 D61 -1.08756 -0.00000 -0.00388 0.00860 0.00472 -1.08285 D62 1.00410 0.00004 -0.00145 0.00502 0.00357 1.00767 D63 2.39284 0.00007 -0.01024 0.00662 -0.00361 2.38922 D64 -0.77222 -0.00013 -0.00597 -0.01038 -0.01634 -0.78857 D65 -1.74781 -0.00024 -0.01497 0.01269 -0.00228 -1.75009 D66 1.37032 -0.00044 -0.01071 -0.00430 -0.01501 1.35531 D67 0.33095 -0.00038 -0.01198 0.00644 -0.00554 0.32541 D68 -2.83411 -0.00058 -0.00772 -0.01055 -0.01827 -2.85238 D69 -0.01150 -0.00003 -0.00054 0.00034 -0.00020 -0.01170 D70 -3.13935 -0.00003 0.00043 -0.00046 -0.00003 -3.13939 D71 3.10584 -0.00001 -0.00216 0.00255 0.00039 3.10623 D72 -0.02201 -0.00001 -0.00119 0.00175 0.00055 -0.02146 D73 2.85093 0.00003 -0.00223 0.00464 0.00241 2.85334 D74 -0.29181 0.00002 -0.00305 0.00577 0.00272 -0.28909 D75 -0.30503 0.00002 -0.00324 0.00547 0.00223 -0.30281 D76 2.83541 0.00001 -0.00406 0.00660 0.00254 2.83794 D77 3.12844 0.00000 -0.00161 0.00265 0.00104 3.12947 D78 -0.03011 -0.00005 -0.00395 0.00547 0.00151 -0.02860 D79 -0.01201 0.00001 -0.00080 0.00152 0.00073 -0.01128 D80 3.11263 -0.00004 -0.00314 0.00435 0.00120 3.11383 D81 -3.13216 0.00001 0.00177 -0.00270 -0.00093 -3.13309 D82 0.00106 0.00003 0.00267 -0.00384 -0.00117 -0.00011 D83 0.00830 0.00000 0.00097 -0.00159 -0.00062 0.00768 D84 3.14152 0.00003 0.00187 -0.00273 -0.00086 3.14065 D85 0.00754 -0.00002 -0.00021 0.00001 -0.00021 0.00734 D86 3.14006 -0.00003 -0.00077 0.00067 -0.00009 3.13997 D87 -3.11729 0.00003 0.00214 -0.00282 -0.00068 -3.11797 D88 0.01523 0.00002 0.00158 -0.00215 -0.00057 0.01466 D89 3.13848 0.00002 0.00124 -0.00185 -0.00061 3.13787 D90 0.00070 0.00002 0.00108 -0.00151 -0.00043 0.00027 D91 0.00593 0.00003 0.00176 -0.00248 -0.00072 0.00521 D92 -3.13186 0.00002 0.00160 -0.00214 -0.00053 -3.13239 D93 3.14105 -0.00001 -0.00107 0.00178 0.00072 -3.14142 D94 0.00374 -0.00003 -0.00191 0.00265 0.00073 0.00447 D95 -0.00435 -0.00001 -0.00091 0.00144 0.00053 -0.00382 D96 3.14152 -0.00003 -0.00176 0.00231 0.00055 -3.14111 D97 -0.00021 -0.00000 -0.00012 0.00012 -0.00000 -0.00021 D98 -3.13339 -0.00002 -0.00101 0.00123 0.00023 -3.13316 D99 3.13709 0.00002 0.00072 -0.00074 -0.00002 3.13707 D100 0.00391 -0.00000 -0.00016 0.00038 0.00022 0.00413 D101 -3.11173 0.00009 0.00384 -0.00311 0.00075 -3.11098 D102 0.02478 0.00018 0.00069 0.00279 0.00348 0.02825 D103 0.00647 -0.00038 -0.00498 0.00199 -0.00299 0.00348 D104 -3.14021 -0.00028 -0.00814 0.00788 -0.00026 -3.14047 D105 -0.02277 0.00050 -0.00145 0.00722 0.00578 -0.01700 D106 3.10981 -0.00015 -0.00461 0.00401 -0.00059 3.10922 D107 -3.14069 0.00101 0.00754 0.00207 0.00961 -3.13109 D108 -0.00811 0.00035 0.00439 -0.00114 0.00324 -0.00486 D109 3.13796 0.00015 0.00233 -0.00135 0.00098 3.13894 D110 -0.00074 0.00013 0.00241 -0.00184 0.00057 -0.00016 D111 0.00147 0.00006 0.00552 -0.00728 -0.00176 -0.00029 D112 -3.13723 0.00004 0.00560 -0.00777 -0.00217 -3.13940 D113 3.14069 0.00014 0.00117 0.00021 0.00138 -3.14111 D114 0.00127 -0.00008 -0.00128 0.00091 -0.00037 0.00090 D115 -0.00381 0.00015 0.00110 0.00070 0.00179 -0.00202 D116 3.13996 -0.00006 -0.00135 0.00140 0.00004 3.14000 D117 0.00234 -0.00019 -0.00181 0.00021 -0.00160 0.00074 D118 -3.13926 -0.00033 -0.00238 -0.00102 -0.00339 3.14053 D119 -3.14146 0.00003 0.00068 -0.00050 0.00018 -3.14128 D120 0.00012 -0.00011 0.00012 -0.00173 -0.00161 -0.00149 D121 3.13639 -0.00071 -0.00408 -0.00314 -0.00722 3.12917 D122 0.00370 -0.00007 -0.00098 0.00004 -0.00093 0.00276 D123 -0.00519 -0.00057 -0.00352 -0.00195 -0.00547 -0.01066 D124 -3.13788 0.00007 -0.00042 0.00124 0.00081 -3.13707 Item Value Threshold Converged? Maximum Force 0.002731 0.000002 NO RMS Force 0.000583 0.000001 NO Maximum Displacement 0.363063 0.000006 NO RMS Displacement 0.093267 0.000004 NO Predicted change in Energy=-3.255602D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.974258 7.902809 6.666101 2 9 0 -2.006911 10.803573 2.875517 3 9 0 2.365048 9.493274 -0.040668 4 8 0 1.101898 8.422338 4.463663 5 7 0 1.138711 11.195442 5.048517 6 7 0 2.188494 10.928608 5.852048 7 7 0 2.712305 12.566659 4.388462 8 7 0 -0.481926 7.363494 6.502112 9 7 0 3.725135 4.228805 12.038728 10 6 0 3.105464 11.774021 5.421237 11 6 0 1.468999 12.167145 4.180745 12 6 0 -0.085824 10.419902 5.136710 13 6 0 -0.047565 9.187967 4.194645 14 6 0 -1.338324 8.330707 4.382816 15 6 0 -1.335979 7.116723 3.444063 16 6 0 -1.465481 7.863875 5.811121 17 6 0 -2.203694 7.206395 8.032654 18 6 0 -0.878752 6.993336 7.772986 19 6 0 2.948708 4.700605 11.320292 20 6 0 0.108278 6.409226 8.699538 21 6 0 -0.149840 6.340250 10.075673 22 6 0 0.776236 5.776926 10.939355 23 6 0 1.982613 5.281788 10.428202 24 6 0 2.257866 5.352080 9.057756 25 6 0 1.321593 5.914158 8.202829 26 6 0 0.064686 9.663247 2.751303 27 6 0 1.180896 9.341263 1.979668 28 6 0 1.276131 9.816246 0.680966 29 6 0 0.300147 10.609486 0.099524 30 6 0 -0.819025 10.934819 0.859082 31 6 0 -0.914378 10.458745 2.156278 32 1 0 4.087232 11.825972 5.870482 33 1 0 0.779050 12.551540 3.442158 34 1 0 0.961651 8.004013 5.332921 35 1 0 -2.200591 8.960979 4.152889 36 1 0 -2.763483 6.978330 8.927771 37 1 0 -1.072380 6.741859 10.480208 38 1 0 0.574284 5.726456 12.003141 39 1 0 3.193909 4.966071 8.670212 40 1 0 1.523372 5.965423 7.139252 41 1 0 1.968606 8.725732 2.394514 42 1 0 0.416424 10.960086 -0.918938 43 1 0 -1.615679 11.552086 0.461169 44 1 0 -0.931875 11.065155 4.897240 45 1 0 -0.171759 10.091963 6.173325 46 1 0 -0.458990 6.495813 3.638546 47 1 0 -2.234639 6.517282 3.602291 48 1 0 -1.315743 7.440337 2.400857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.870187 0.000000 3 F 8.718860 5.416184 0.000000 4 O 4.662155 4.225776 4.799109 0.000000 5 N 5.511309 3.843232 5.504642 2.834346 0.000000 6 N 6.039217 5.145560 6.067574 3.064261 1.348668 7 N 7.699100 5.260083 5.402173 4.446849 2.189088 8 N 2.555283 5.226080 7.446421 2.790147 4.407179 9 N 9.340519 12.651022 13.246746 9.047027 10.202287 10 C 7.314300 5.792999 5.965101 4.020573 2.083696 11 C 6.641091 3.955364 5.076694 3.773379 1.343996 12 C 4.125269 2.991784 5.802642 2.419491 1.452146 13 C 4.040453 2.861699 4.883829 1.407062 2.483205 14 C 2.841261 2.972209 5.885044 2.443280 3.845201 15 C 3.699111 3.790285 5.611501 2.947450 5.033321 16 C 1.734622 4.189600 7.181318 2.952788 4.296827 17 C 1.716459 6.290825 9.554148 5.014295 5.999103 18 C 2.538401 6.306810 8.821855 4.112985 5.399128 19 C 8.185177 11.537703 12.344300 8.017192 9.208374 20 C 3.983426 7.596284 9.539159 4.794011 6.107341 21 C 4.695115 8.672498 10.890665 6.115276 7.106726 22 C 6.070113 9.901443 11.700276 7.002774 8.012095 23 C 6.752312 10.171010 11.290708 6.798120 8.038935 24 C 6.292960 9.280473 9.997115 5.645214 7.174356 25 C 4.977007 7.960250 9.047326 4.507837 6.154274 26 C 5.259274 2.367972 3.621555 2.355385 2.962827 27 C 6.426283 3.619808 2.346717 2.649697 3.585749 28 C 7.586098 4.070533 1.345662 4.035113 4.582202 29 C 7.820982 3.614737 2.351467 4.946931 5.053619 30 C 6.896345 2.343994 3.609144 4.795363 4.631633 31 C 5.578030 1.352716 4.063661 3.679177 3.622561 32 H 8.117195 6.866855 6.584002 4.740895 3.125215 33 H 6.789096 3.337372 4.898822 4.265913 2.132779 34 H 4.156800 4.763269 5.750033 0.974821 3.208965 35 H 2.834523 2.250410 6.222083 3.360528 4.116541 36 H 2.452394 7.199629 10.632952 6.079028 6.932515 37 H 4.417280 8.671920 11.405044 6.614402 7.363870 38 H 6.768505 10.758867 12.745552 8.024332 8.865393 39 H 7.119493 9.731570 9.852005 5.832440 7.493035 40 H 4.919961 7.351873 8.043967 3.656891 5.645550 41 H 6.584494 4.511488 2.583873 2.263759 3.719130 42 H 8.853049 4.504990 2.592302 5.990194 6.015614 43 H 7.325581 2.557814 4.509627 5.761988 5.362614 44 H 4.159402 2.304668 6.141942 3.362841 2.080189 45 H 3.590156 3.840535 6.738511 2.707913 2.049436 46 H 4.179988 4.640589 5.522371 2.613176 5.160153 47 H 3.442913 4.353430 6.579119 3.937471 5.946112 48 H 4.599659 3.466176 4.870710 3.326332 5.209152 6 7 8 9 10 6 N 0.000000 7 N 2.258246 0.000000 8 N 4.501529 6.460925 0.000000 9 N 9.247899 11.360995 7.627566 0.000000 10 C 1.319528 1.359954 5.787090 10.055121 0.000000 11 C 2.201113 1.322334 5.680662 11.395406 2.090786 12 C 2.437830 3.605270 3.370882 10.024517 3.478350 13 C 3.282800 4.366922 2.973512 10.017794 4.258380 14 C 4.620193 5.860966 2.482002 10.053716 5.716816 15 C 5.722829 6.854364 3.184646 10.383796 6.732464 16 C 4.769255 6.449344 1.302009 8.884780 6.027835 17 C 6.156397 8.135086 2.309053 7.750205 7.474615 18 C 5.346435 7.443966 1.381886 6.858204 6.652793 19 C 8.322718 10.487181 6.486531 1.158268 9.211766 20 C 5.732392 7.954893 2.467316 5.383873 6.965013 21 C 6.660319 8.905303 3.731977 4.829826 7.860448 22 C 7.376652 9.631357 4.877427 3.507322 8.475852 23 C 7.271186 9.491062 5.081499 2.595950 8.275239 24 C 6.432655 8.605753 4.252477 3.507252 7.428595 25 C 5.605568 7.793539 2.871532 4.830274 6.727365 26 C 3.965642 4.256756 4.433533 11.366103 4.564016 27 C 4.304677 4.307050 5.208555 11.566982 4.633214 28 C 5.367480 4.834552 6.556866 12.892474 5.445137 29 C 6.062938 5.295660 7.220888 13.963818 6.127526 30 C 5.828801 5.252592 6.686687 13.805959 6.076112 31 C 4.848433 4.751713 5.352931 12.569807 5.343130 32 H 2.100193 2.153003 6.417934 9.792616 1.080920 33 H 3.229243 2.152486 6.153795 12.322676 3.151744 34 H 3.213704 4.977402 1.964990 8.176606 4.337822 35 H 5.101252 6.098604 3.320334 10.940483 6.138089 36 H 7.041793 9.045386 3.352264 7.703253 8.350986 37 H 7.041451 9.239129 4.069437 5.635652 8.268629 38 H 8.216083 10.456714 5.835821 3.488852 9.289854 39 H 6.671189 8.736949 4.894902 3.488934 7.543994 40 H 5.170347 7.249602 2.526217 5.645216 6.260544 41 H 4.105551 4.391086 4.973244 10.785110 4.443599 42 H 6.999105 6.001719 8.295449 14.971934 6.934785 43 H 6.627370 5.931647 7.437922 14.703558 6.851331 44 H 3.266038 3.974094 4.059601 10.928141 4.132453 45 H 2.524676 4.198534 2.765655 9.163261 3.759673 46 H 5.617689 6.890186 2.992225 9.654496 6.613834 47 H 6.639677 7.853998 3.492426 10.579674 7.710939 48 H 6.029795 6.815785 4.185863 11.340765 6.888439 11 12 13 14 15 11 C 0.000000 12 C 2.526698 0.000000 13 C 3.343002 1.551327 0.000000 14 C 4.758167 2.549872 1.560885 0.000000 15 C 5.823863 3.916496 2.552144 1.534608 0.000000 16 C 5.457787 2.981871 2.525213 1.508031 2.485553 17 C 7.275639 4.816481 4.827612 3.915899 4.670775 18 C 6.721937 4.395457 4.279230 3.673285 4.354751 19 C 10.436086 8.952956 8.938060 8.926638 9.286073 20 C 7.444776 5.368141 5.295257 4.941542 5.496039 21 C 8.445326 6.406326 6.535017 6.146791 6.781452 22 C 9.327037 7.481380 7.602957 7.347201 7.901639 23 C 9.311426 7.660191 7.631322 7.541301 7.947215 24 C 8.417403 6.822778 6.609001 6.607562 6.895161 25 C 7.436312 5.628822 5.353313 5.244747 5.581640 26 C 3.207009 2.507059 1.523721 2.530995 2.987736 27 C 3.593516 3.568607 2.537467 3.625302 3.664382 28 C 4.220472 4.698189 3.806947 4.769266 4.663180 29 C 4.522044 5.055508 4.348751 5.120938 5.105119 30 C 4.217479 4.370449 3.843517 4.412229 4.639744 31 C 3.563367 3.093701 2.553660 3.108979 3.606280 32 H 3.134765 4.464287 5.183054 6.623194 7.581277 33 H 1.081342 2.857166 3.544454 4.814929 5.831860 34 H 4.349320 2.640497 1.927677 2.509844 3.103897 35 H 4.873004 2.751108 2.165361 1.092526 2.156680 36 H 8.208042 5.778098 5.887375 4.951426 5.668154 37 H 8.693421 6.561574 6.822169 6.306612 7.051053 38 H 10.172162 8.343384 8.563958 8.277050 8.879177 39 H 8.659452 7.279187 6.954298 7.088278 7.242778 40 H 6.871469 5.142186 4.639326 4.624048 4.812048 41 H 3.909419 3.822373 2.742093 3.878811 3.822400 42 H 5.345248 6.100404 5.431797 6.172630 6.072737 43 H 4.871220 5.048068 4.689017 5.082669 5.352414 44 H 2.737142 1.090641 2.190771 2.811945 4.226718 45 H 3.311924 1.090642 2.178947 2.769264 4.201945 46 H 6.014577 4.216897 2.779606 2.166564 1.091999 47 H 6.780303 4.711931 3.502390 2.168204 1.091767 48 H 5.767626 4.227931 2.807163 2.172885 1.092435 16 17 18 19 20 16 C 0.000000 17 C 2.431552 0.000000 18 C 2.225085 1.366854 0.000000 19 C 7.735780 6.605663 5.699951 0.000000 20 C 3.596619 2.534842 1.474419 4.225610 0.000000 21 C 4.715797 3.023648 2.502039 3.720015 1.401831 22 C 5.973226 4.401394 3.774192 2.454224 2.421312 23 C 6.314582 5.193064 4.262273 1.437685 2.787925 24 C 5.541937 4.939112 3.765996 2.453721 2.422108 25 C 4.158057 3.758521 2.488154 3.720052 1.401409 26 C 3.865441 6.250947 5.765050 10.313726 6.780269 27 C 4.885286 7.256153 6.581599 10.578663 7.409724 28 C 6.135689 8.542121 7.931526 11.923194 8.790288 29 C 6.578614 8.988037 8.564366 12.955129 9.572838 30 C 5.862704 8.202353 7.958701 12.747476 9.100199 31 C 4.516076 6.839000 6.599829 11.491682 7.762647 32 H 6.821610 8.098842 7.185743 9.042540 7.292241 33 H 5.711752 7.651143 7.238647 11.331795 8.112829 34 H 2.477758 4.236055 3.219079 7.121061 3.821740 35 H 2.119849 4.258070 4.327122 9.799884 5.702134 36 H 3.490344 1.080098 2.210421 6.598584 2.936491 37 H 4.818072 2.736089 2.725763 4.587113 2.162263 38 H 6.860781 5.066769 4.648711 2.675171 3.405456 39 H 6.187211 5.878745 4.636959 2.674606 3.406564 40 H 3.781705 4.028548 2.688573 4.594827 2.152660 41 H 4.920259 7.176705 6.327449 9.840312 6.969960 42 H 7.643414 10.054164 9.641687 13.978280 10.645203 43 H 6.499804 8.749754 8.648002 13.627068 9.863659 44 H 3.371662 5.132092 4.985223 9.839817 6.100578 45 H 2.601785 3.989031 3.558124 8.080552 4.474676 46 H 2.757662 4.780911 4.185371 8.593277 5.093421 47 H 2.698861 4.483743 4.411321 9.472853 5.610959 48 H 3.439726 5.706166 5.408377 10.259045 6.539450 21 22 23 24 25 21 C 0.000000 22 C 1.385964 0.000000 23 C 2.406652 1.400637 0.000000 24 C 2.794581 2.432310 1.399580 0.000000 25 C 2.419549 2.793711 2.406059 1.386881 0.000000 26 C 8.045789 9.091423 9.044909 7.947801 6.734583 27 C 8.736260 9.651126 9.407434 8.195900 7.105813 28 C 10.118126 11.036328 10.773534 9.542704 8.473888 29 C 10.860590 11.877804 11.742939 10.569906 9.420881 30 C 10.320050 11.435061 11.461849 10.385205 9.149858 31 C 8.958981 10.095546 10.179300 9.152681 7.887561 32 H 8.107378 8.558454 8.247944 7.444232 6.930956 33 H 9.134905 10.104621 10.153948 9.249544 8.186158 34 H 5.147545 6.035428 5.866409 4.752612 3.568392 35 H 6.793613 8.065718 8.391376 7.547166 6.171784 36 H 2.925056 4.244932 5.258799 5.279728 4.283205 37 H 1.084443 2.135249 3.386368 3.878839 3.406266 38 H 2.148542 1.083962 2.159063 3.413195 3.877638 39 H 3.878705 3.413450 2.158111 1.084145 2.150090 40 H 3.400398 3.877438 3.390493 2.143905 1.083761 41 H 8.317364 9.117648 8.740771 7.474222 6.485375 42 H 11.939221 12.946571 12.784897 11.592026 10.463620 43 H 11.034066 12.201070 12.312842 11.284757 10.017340 44 H 7.053543 8.209150 8.516636 7.753938 6.522101 45 H 5.413331 6.498713 6.773704 6.057187 4.878836 46 H 6.446424 7.439381 7.316742 6.169058 4.933709 47 H 6.803117 7.965299 8.118172 7.162569 5.845981 48 H 7.840429 8.947025 8.942972 7.838738 6.553445 26 27 28 29 30 26 C 0.000000 27 C 1.394639 0.000000 28 C 2.403603 1.386112 0.000000 29 C 2.825375 2.432909 1.385586 0.000000 30 C 2.445065 2.791920 2.381724 1.391157 0.000000 31 C 1.394790 2.381203 2.718028 2.393330 1.385083 32 H 5.530599 5.455181 6.234771 7.008980 7.069628 33 H 3.054478 3.550526 3.918304 3.895398 3.440918 34 H 3.197242 3.616713 5.002377 5.883411 5.636991 35 H 2.754832 4.037568 4.987316 5.039943 4.080922 36 H 7.304524 8.331729 9.611558 10.025421 9.194480 37 H 8.340467 9.170242 10.535298 11.162480 10.498151 38 H 10.067498 10.672621 12.058633 12.869158 12.379758 39 H 8.178568 8.243659 9.540971 10.662021 10.618067 40 H 5.920791 6.175346 7.523259 8.521817 8.343995 41 H 2.152009 1.082342 2.145924 3.405769 3.874081 42 H 3.908476 3.406893 2.146429 1.083377 2.165255 43 H 3.411167 3.874843 3.379944 2.165566 1.083518 44 H 2.750186 3.993474 4.920573 4.974293 4.041837 45 H 3.456868 4.469898 5.686688 6.114048 5.419460 46 H 3.330776 3.679360 4.773175 5.479349 5.249744 47 H 3.988505 4.719498 5.634076 5.953205 5.389229 48 H 2.640024 3.166090 3.914177 4.236831 3.851649 31 32 33 34 35 31 C 0.000000 32 H 6.378144 0.000000 33 H 2.983451 4.167406 0.000000 34 H 4.431282 4.966447 4.928319 0.000000 35 H 2.807864 7.120044 4.719695 3.508281 0.000000 36 H 7.834896 8.931906 8.584996 5.277461 5.200697 37 H 9.117457 8.585999 9.312053 5.676696 6.799436 38 H 11.025942 9.335653 10.950531 7.058977 8.932443 39 H 9.459325 7.462893 9.523835 5.034837 8.091115 40 H 7.138810 6.521441 7.589431 2.781045 5.635568 41 H 3.372193 5.116876 4.141185 3.188898 4.530940 42 H 3.388115 7.766647 4.656542 6.936958 6.047199 43 H 2.135559 7.865041 3.952206 6.554802 4.548049 44 H 2.807297 5.168895 2.693301 3.625720 2.567344 45 H 4.101546 4.608417 3.796423 2.520006 3.078546 46 H 4.255505 7.352569 6.184104 2.676527 3.061823 47 H 4.401043 8.561130 6.746869 3.927050 2.505189 48 H 3.054783 7.775875 5.621109 3.755164 2.482927 36 37 38 39 40 36 H 0.000000 37 H 2.307772 0.000000 38 H 4.708055 2.462087 0.000000 39 H 6.293333 4.962936 4.306860 0.000000 40 H 4.754146 4.301484 4.961380 2.476537 0.000000 41 H 8.254061 8.863509 10.161964 7.417601 5.507275 42 H 11.087103 12.245428 13.942594 11.644502 9.544968 43 H 9.691235 11.127201 13.113010 11.571350 9.255336 44 H 6.025122 7.062588 9.014657 8.273828 6.087867 45 H 4.898848 5.530240 7.321270 6.620947 4.564517 46 H 5.789595 6.873509 8.463216 6.403238 4.057835 47 H 5.371496 6.979042 8.893241 7.586779 5.190115 48 H 6.701493 8.113139 9.935465 8.109487 5.717372 41 42 43 44 45 41 H 0.000000 42 H 4.287257 0.000000 43 H 4.957137 2.526777 0.000000 44 H 4.488800 5.971338 4.514800 0.000000 45 H 4.552709 7.169365 6.070057 1.775745 0.000000 46 H 3.523262 6.439467 6.082725 4.763068 4.409070 47 H 4.899311 6.870819 5.966491 4.904818 4.862514 48 H 3.526929 5.139073 4.556186 4.417985 4.750931 46 47 48 46 H 0.000000 47 H 1.776149 0.000000 48 H 1.777083 1.771961 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2344285 0.0722111 0.0649137 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.3468940674 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.042618 -0.002087 0.000998 Rot= 0.999999 -0.000144 -0.000694 0.001072 Ang= -0.15 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2021. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1367 738. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2021. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 2801 2681. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.87992765 A.U. after 11 cycles NFock= 11 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 -0.000378078 0.000680920 -0.000228726 2 9 -0.000814981 0.000250568 0.000471199 3 9 -0.001630630 0.000485063 0.000848236 4 8 -0.002125985 0.000726265 0.000272638 5 7 -0.000688137 -0.001824293 0.001083870 6 7 -0.000317095 -0.000799474 0.000415502 7 7 -0.001533068 -0.000419009 -0.000425025 8 7 -0.000720967 0.000640608 0.000442742 9 7 -0.000674283 0.000573247 -0.000666055 10 6 -0.001420955 0.000304005 -0.000846601 11 6 0.002340170 0.001613598 0.000210036 12 6 0.001625474 0.000114592 -0.000360620 13 6 0.000970874 -0.000264178 0.000154101 14 6 0.000654508 0.000100641 0.000259032 15 6 -0.000111600 -0.000197848 0.000164979 16 6 0.000426346 -0.000454091 -0.000432912 17 6 0.000060399 -0.000119829 -0.000111019 18 6 0.000467316 -0.000151703 -0.000113534 19 6 0.000961596 -0.000951766 0.001087608 20 6 0.000384022 -0.000058538 0.000151593 21 6 0.000597609 -0.000392216 -0.000814678 22 6 0.000282998 0.000027295 -0.001087051 23 6 0.000229105 0.000042813 0.000213186 24 6 -0.001129182 0.000385966 0.000633223 25 6 -0.000628450 0.000205336 0.000262296 26 6 0.000094446 0.000125456 -0.000585292 27 6 -0.000254282 -0.000092440 0.000255492 28 6 0.001644829 -0.000342697 -0.001155820 29 6 0.000048154 -0.000140990 -0.000015988 30 6 0.000089683 -0.000143996 0.000208715 31 6 0.000763099 0.000306133 -0.000331872 32 1 -0.000213212 -0.000017020 -0.000110271 33 1 0.000174106 -0.000076925 -0.000350604 34 1 0.000955449 -0.000397900 -0.000290065 35 1 -0.000245447 0.000431184 -0.000112601 36 1 0.000197766 -0.000082906 -0.000153741 37 1 -0.000160862 0.000232635 -0.000138620 38 1 0.000382635 -0.000150036 0.000058094 39 1 0.000048417 -0.000011304 0.000339363 40 1 -0.000283897 0.000223743 -0.000110106 41 1 -0.000014677 0.000195514 0.000215105 42 1 0.000184232 -0.000085454 0.000087004 43 1 -0.000143874 -0.000007157 0.000131608 44 1 -0.000292354 0.000204509 -0.000456784 45 1 0.000060706 -0.000382067 0.000669463 46 1 0.000206368 0.000194197 0.000002838 47 1 -0.000111406 -0.000323718 0.000066902 48 1 0.000043110 -0.000176732 0.000193161 ------------------------------------------------------------------- Cartesian Forces: Max 0.002340170 RMS 0.000616448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002490160 RMS 0.000425499 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= -1.97D-04 DEPred=-3.26D-04 R= 6.04D-01 TightC=F SS= 1.41D+00 RLast= 2.29D-01 DXNew= 4.2426D-01 6.8786D-01 Trust test= 6.04D-01 RLast= 2.29D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00258 0.00309 0.00401 0.00619 0.00760 Eigenvalues --- 0.01081 0.01106 0.01178 0.01393 0.01508 Eigenvalues --- 0.01597 0.01690 0.01722 0.01731 0.01794 Eigenvalues --- 0.02027 0.02099 0.02106 0.02151 0.02157 Eigenvalues --- 0.02185 0.02186 0.02199 0.02208 0.02209 Eigenvalues --- 0.02216 0.02218 0.02233 0.02242 0.02250 Eigenvalues --- 0.02264 0.02268 0.02287 0.02369 0.02470 Eigenvalues --- 0.02533 0.02565 0.02621 0.04248 0.04556 Eigenvalues --- 0.04825 0.05340 0.05408 0.05616 0.05651 Eigenvalues --- 0.05880 0.06571 0.07383 0.09431 0.12625 Eigenvalues --- 0.15669 0.15997 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16049 0.16432 0.16677 Eigenvalues --- 0.17540 0.18556 0.19433 0.21998 0.22142 Eigenvalues --- 0.22373 0.22817 0.23281 0.23545 0.23733 Eigenvalues --- 0.23751 0.24397 0.24635 0.24928 0.24979 Eigenvalues --- 0.24994 0.24998 0.25000 0.25000 0.25103 Eigenvalues --- 0.26742 0.27084 0.28194 0.28959 0.29015 Eigenvalues --- 0.30678 0.31171 0.33160 0.33894 0.34516 Eigenvalues --- 0.34536 0.34627 0.34723 0.34794 0.34917 Eigenvalues --- 0.35304 0.35391 0.35492 0.35498 0.35531 Eigenvalues --- 0.35550 0.35604 0.35725 0.35806 0.36030 Eigenvalues --- 0.36126 0.39509 0.40104 0.41937 0.42558 Eigenvalues --- 0.43063 0.43158 0.44835 0.45768 0.46610 Eigenvalues --- 0.46741 0.46848 0.46887 0.47056 0.47475 Eigenvalues --- 0.47857 0.48068 0.48357 0.49655 0.52319 Eigenvalues --- 0.52540 0.53934 0.54175 0.57103 0.60227 Eigenvalues --- 0.64257 0.65238 1.29881 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-2.20462840D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.47572 0.27372 0.27762 -0.02706 Iteration 1 RMS(Cart)= 0.04118979 RMS(Int)= 0.00016593 Iteration 2 RMS(Cart)= 0.00050007 RMS(Int)= 0.00000313 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27796 0.00002 0.00178 -0.00080 0.00098 3.27894 R2 3.24364 0.00039 0.00036 0.00060 0.00096 3.24460 R3 2.55626 0.00097 0.00079 0.00055 0.00134 2.55760 R4 2.54293 -0.00189 -0.00220 -0.00076 -0.00296 2.53997 R5 2.65896 -0.00114 -0.00190 -0.00057 -0.00247 2.65649 R6 1.84214 -0.00023 -0.00136 0.00026 -0.00109 1.84105 R7 2.54861 -0.00099 0.00046 -0.00129 -0.00083 2.54779 R8 2.53978 0.00126 0.00102 0.00106 0.00207 2.54186 R9 2.74416 -0.00204 -0.00231 -0.00143 -0.00374 2.74042 R10 2.49355 -0.00005 -0.00016 -0.00002 -0.00018 2.49337 R11 2.56994 -0.00033 -0.00010 -0.00031 -0.00040 2.56954 R12 2.49885 -0.00249 -0.00121 -0.00190 -0.00311 2.49574 R13 2.46044 -0.00060 -0.00099 0.00001 -0.00098 2.45946 R14 2.61139 -0.00069 -0.00022 -0.00053 -0.00075 2.61064 R15 2.18881 -0.00110 -0.00025 -0.00031 -0.00056 2.18825 R16 2.04264 -0.00024 0.00001 -0.00045 -0.00044 2.04221 R17 2.04344 0.00010 0.00022 -0.00000 0.00021 2.04365 R18 2.93158 -0.00113 -0.00029 -0.00120 -0.00149 2.93009 R19 2.06101 0.00045 0.00011 0.00080 0.00091 2.06192 R20 2.06101 0.00075 0.00060 0.00037 0.00097 2.06199 R21 2.94965 -0.00079 -0.00131 0.00028 -0.00103 2.94862 R22 2.87942 0.00005 0.00117 -0.00100 0.00017 2.87959 R23 2.89999 0.00013 -0.00004 0.00015 0.00011 2.90010 R24 2.84977 -0.00083 -0.00105 -0.00042 -0.00146 2.84830 R25 2.06457 0.00047 0.00041 0.00024 0.00065 2.06522 R26 2.06358 0.00005 -0.00009 -0.00003 -0.00011 2.06347 R27 2.06314 0.00028 0.00007 0.00038 0.00045 2.06359 R28 2.06440 -0.00024 0.00002 -0.00022 -0.00020 2.06420 R29 2.58298 0.00000 0.00005 -0.00006 -0.00000 2.58298 R30 2.04109 -0.00021 -0.00006 -0.00030 -0.00035 2.04073 R31 2.78625 -0.00009 -0.00022 0.00011 -0.00011 2.78614 R32 2.71683 0.00061 0.00014 0.00071 0.00085 2.71768 R33 2.64908 -0.00094 -0.00035 -0.00088 -0.00123 2.64785 R34 2.64828 -0.00118 -0.00031 -0.00115 -0.00146 2.64682 R35 2.61909 0.00016 -0.00026 0.00029 0.00003 2.61912 R36 2.04930 0.00017 0.00021 0.00014 0.00035 2.04965 R37 2.64682 -0.00090 -0.00006 -0.00100 -0.00106 2.64576 R38 2.04839 -0.00001 0.00013 -0.00007 0.00006 2.04845 R39 2.64482 -0.00066 -0.00016 -0.00067 -0.00083 2.64399 R40 2.62083 0.00030 -0.00022 0.00043 0.00021 2.62103 R41 2.04874 -0.00008 0.00012 -0.00017 -0.00005 2.04869 R42 2.04801 0.00007 0.00005 0.00003 0.00008 2.04809 R43 2.63549 -0.00036 0.00006 -0.00050 -0.00043 2.63505 R44 2.63577 -0.00002 -0.00010 0.00011 0.00001 2.63578 R45 2.61937 0.00012 0.00043 -0.00012 0.00030 2.61968 R46 2.04533 -0.00004 -0.00009 0.00008 -0.00001 2.04532 R47 2.61838 -0.00020 0.00028 -0.00029 -0.00001 2.61837 R48 2.62891 0.00022 -0.00016 0.00029 0.00013 2.62904 R49 2.04729 -0.00009 0.00003 -0.00014 -0.00011 2.04718 R50 2.61743 -0.00029 -0.00018 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-0.00030 D98 -3.13316 -0.00003 -0.00036 -0.00045 -0.00081 -3.13397 D99 3.13707 0.00002 0.00013 0.00043 0.00057 3.13764 D100 0.00413 -0.00001 -0.00021 0.00006 -0.00015 0.00397 D101 -3.11098 0.00000 0.00071 0.00116 0.00187 -3.10911 D102 0.02825 -0.00005 -0.00102 0.00087 -0.00015 0.02810 D103 0.00348 -0.00011 -0.00039 -0.00316 -0.00355 -0.00007 D104 -3.14047 -0.00016 -0.00212 -0.00345 -0.00557 3.13715 D105 -0.01700 -0.00007 -0.00298 0.00103 -0.00196 -0.01896 D106 3.10922 0.00001 -0.00111 -0.00092 -0.00203 3.10719 D107 -3.13109 0.00005 -0.00188 0.00544 0.00356 -3.12752 D108 -0.00486 0.00012 -0.00001 0.00349 0.00349 -0.00138 D109 3.13894 0.00006 0.00027 0.00142 0.00169 3.14063 D110 -0.00016 0.00003 0.00067 0.00074 0.00141 0.00124 D111 -0.00029 0.00011 0.00200 0.00171 0.00372 0.00343 D112 -3.13940 0.00008 0.00241 0.00103 0.00344 -3.13596 D113 -3.14111 0.00002 -0.00012 0.00087 0.00076 -3.14035 D114 0.00090 -0.00003 -0.00008 -0.00081 -0.00089 0.00001 D115 -0.00202 0.00005 -0.00052 0.00156 0.00104 -0.00097 D116 3.14000 -0.00000 -0.00048 -0.00013 -0.00061 3.13939 D117 0.00074 -0.00004 0.00010 -0.00130 -0.00120 -0.00045 D118 3.14053 -0.00002 0.00074 -0.00199 -0.00125 3.13928 D119 -3.14128 0.00001 0.00007 0.00041 0.00048 -3.14080 D120 -0.00149 0.00003 0.00070 -0.00028 0.00042 -0.00107 D121 3.12917 0.00003 0.00200 -0.00317 -0.00117 3.12800 D122 0.00276 -0.00005 0.00015 -0.00126 -0.00111 0.00166 D123 -0.01066 0.00001 0.00139 -0.00250 -0.00112 -0.01178 D124 -3.13707 -0.00006 -0.00047 -0.00059 -0.00105 -3.13812 Item Value Threshold Converged? Maximum Force 0.002490 0.000002 NO RMS Force 0.000425 0.000001 NO Maximum Displacement 0.156000 0.000006 NO RMS Displacement 0.041262 0.000004 NO Predicted change in Energy=-1.116013D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976277 7.891355 6.639936 2 9 0 -2.003142 10.830302 2.913980 3 9 0 2.321381 9.538537 -0.080004 4 8 0 1.105359 8.393478 4.416720 5 7 0 1.151336 11.145684 5.062814 6 7 0 2.197660 10.859264 5.863374 7 7 0 2.734209 12.515267 4.422354 8 7 0 -0.480948 7.359632 6.490618 9 7 0 3.723096 4.293507 12.068829 10 6 0 3.119262 11.705540 5.444594 11 6 0 1.490018 12.127563 4.208131 12 6 0 -0.075676 10.376533 5.139183 13 6 0 -0.045540 9.163350 4.174071 14 6 0 -1.333194 8.301816 4.359459 15 6 0 -1.317157 7.079367 3.431798 16 6 0 -1.464129 7.846078 5.790187 17 6 0 -2.207792 7.208127 8.014928 18 6 0 -0.880680 6.999345 7.762989 19 6 0 2.944224 4.752114 11.344996 20 6 0 0.105626 6.428280 8.698311 21 6 0 -0.155795 6.370445 10.073673 22 6 0 0.769602 5.818396 10.945349 23 6 0 1.979259 5.322676 10.444147 24 6 0 2.257152 5.382969 9.074209 25 6 0 1.322008 5.933913 8.210662 26 6 0 0.053809 9.667772 2.739606 27 6 0 1.159058 9.353133 1.949792 28 6 0 1.245487 9.855516 0.660648 29 6 0 0.270982 10.670947 0.108156 30 6 0 -0.836089 10.991641 0.887297 31 6 0 -0.922530 10.488031 2.174461 32 1 0 4.100825 11.744590 5.895038 33 1 0 0.805202 12.524418 3.471194 34 1 0 0.986594 7.970044 5.286058 35 1 0 -2.197693 8.926315 4.120703 36 1 0 -2.769240 6.984174 8.909816 37 1 0 -1.080763 6.774010 10.471150 38 1 0 0.565924 5.776717 12.009218 39 1 0 3.196543 4.997523 8.694352 40 1 0 1.526286 5.978060 7.147198 41 1 0 1.945752 8.723340 2.344668 42 1 0 0.381073 11.042638 -0.903429 43 1 0 -1.630590 11.626312 0.513008 44 1 0 -0.919862 11.029490 4.912154 45 1 0 -0.160263 10.029570 6.170242 46 1 0 -0.432968 6.471283 3.633722 47 1 0 -2.209100 6.470548 3.593837 48 1 0 -1.297662 7.393402 2.385767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844290 0.000000 3 F 8.714125 5.416097 0.000000 4 O 4.674887 4.226005 4.796916 0.000000 5 N 5.487728 3.829841 5.513665 2.827399 0.000000 6 N 6.015077 5.132884 6.089612 3.060397 1.348231 7 N 7.675147 5.249457 5.413185 4.431967 2.188935 8 N 2.555717 5.211042 7.468183 2.808249 4.363160 9 N 9.343393 12.622628 13.306739 9.067363 10.131660 10 C 7.289201 5.780058 5.987796 4.010248 2.081329 11 C 6.618681 3.944602 5.077630 3.759637 1.345094 12 C 4.103883 2.978684 5.804140 2.418533 1.450166 13 C 4.035800 2.863349 4.882647 1.405756 2.480327 14 C 2.840559 2.988559 5.881686 2.440947 3.841247 15 C 3.701912 3.848146 5.623098 2.926695 5.028777 16 C 1.735141 4.179557 7.187048 2.964512 4.272836 17 C 1.716966 6.259528 9.564107 5.032805 5.958445 18 C 2.539381 6.280847 8.843825 4.133458 5.349033 19 C 8.188087 11.510988 12.402758 8.040023 9.141006 20 C 3.984422 7.568565 9.572988 4.815962 6.046838 21 C 4.696684 8.635057 10.921097 6.138753 7.044161 22 C 6.071685 9.864593 11.739075 7.026149 7.945435 23 C 6.754812 10.143810 11.342323 6.820807 7.971927 24 C 6.293366 9.261315 10.053481 5.664096 7.107953 25 C 4.977350 7.942675 9.095450 4.526631 6.091029 26 C 5.248776 2.369163 3.620605 2.354208 2.964133 27 C 6.421467 3.620939 2.346368 2.647557 3.592242 28 C 7.578463 4.072015 1.344094 4.033023 4.588297 29 C 7.806085 3.615202 2.349871 4.944368 5.054605 30 C 6.876412 2.344246 3.607881 4.793381 4.626935 31 C 5.558873 1.353426 4.062894 3.677936 3.616076 32 H 8.092445 6.854272 6.613185 4.731616 3.122623 33 H 6.767997 3.326757 4.881116 4.248386 2.134003 34 H 4.188499 4.769313 5.747734 0.974243 3.187736 35 H 2.832644 2.262564 6.200225 3.358824 4.126641 36 H 2.453202 7.164472 10.642183 6.098079 6.891190 37 H 4.418104 8.626419 11.425588 6.637615 7.303690 38 H 6.771120 10.717377 12.782105 8.048879 8.798922 39 H 7.120294 9.719605 9.918470 5.848392 7.427706 40 H 4.918443 7.343109 8.095778 3.669732 5.584763 41 H 6.585430 4.511892 2.585475 2.260192 3.726548 42 H 8.837689 4.505795 2.589429 5.987206 6.016642 43 H 7.300686 2.556774 4.508719 5.759827 5.354517 44 H 4.130613 2.281638 6.135979 3.360883 2.079918 45 H 3.566863 3.826306 6.742792 2.711721 2.047534 46 H 4.185970 4.688766 5.548536 2.583480 5.138321 47 H 3.447603 4.417248 6.590518 3.919239 5.941996 48 H 4.600398 3.548097 4.876382 3.301429 5.219558 6 7 8 9 10 6 N 0.000000 7 N 2.259816 0.000000 8 N 4.451494 6.418374 0.000000 9 N 9.162085 11.271371 7.628339 0.000000 10 C 1.319436 1.359742 5.739564 9.959083 0.000000 11 C 2.202083 1.320688 5.641598 11.320320 2.088392 12 C 2.434242 3.603260 3.330513 9.972656 3.473782 13 C 3.280520 4.361650 2.968058 10.012252 4.253579 14 C 4.611857 5.856696 2.481103 10.053208 5.708521 15 C 5.705622 6.851553 3.183422 10.380919 6.718232 16 C 4.742715 6.426378 1.301490 8.885348 6.001863 17 C 6.112936 8.092941 2.308346 7.752713 7.430400 18 C 5.289961 7.392743 1.381492 6.859779 6.597178 19 C 8.240317 10.403539 6.488139 1.157970 9.121157 20 C 5.661015 7.889529 2.466859 5.385512 6.893341 21 C 6.588995 8.834498 3.731286 4.831161 7.785731 22 C 7.299052 9.552865 4.876875 3.508649 8.392715 23 C 7.189228 9.410914 5.082539 2.596102 8.187557 24 C 6.348449 8.528599 4.251979 3.507659 7.341133 25 C 5.525904 7.723976 2.870867 4.831316 6.647777 26 C 3.971609 4.257278 4.436617 11.374568 4.567983 27 C 4.320099 4.312047 5.223291 11.600389 4.646489 28 C 5.383541 4.841591 6.572562 12.931400 5.460748 29 C 6.072075 5.299180 7.229525 13.987370 6.136828 30 C 5.829451 5.250247 6.686915 13.808615 6.076464 31 C 4.845769 4.747046 5.348933 12.563936 5.339680 32 H 2.099248 2.151831 6.369869 9.683854 1.080689 33 H 3.230201 2.150781 6.119323 12.254849 3.149563 34 H 3.185524 4.945623 1.994305 8.186046 4.304339 35 H 5.108064 6.106982 3.319369 10.940355 6.143842 36 H 6.997659 9.001015 3.351084 7.705159 8.305030 37 H 6.976314 9.170822 4.067845 5.637600 8.199174 38 H 8.140407 10.376416 5.835795 3.488725 9.206777 39 H 6.585758 8.659110 4.894889 3.487118 7.454152 40 H 5.091669 7.184631 2.523654 5.646782 6.183887 41 H 4.123945 4.395128 4.993743 10.832436 4.458720 42 H 7.008798 6.005818 8.305393 14.999979 6.945108 43 H 6.623464 5.926609 7.433576 14.695883 6.847475 44 H 3.263853 3.974880 4.018961 10.869614 4.129777 45 H 2.518404 4.196638 2.708145 9.098144 3.753761 46 H 5.580854 6.868965 2.992210 9.652285 6.579896 47 H 6.620511 7.852475 3.488312 10.571469 7.695576 48 H 6.026875 6.829141 4.185447 11.339271 6.889135 11 12 13 14 15 11 C 0.000000 12 C 2.526730 0.000000 13 C 3.338512 1.550536 0.000000 14 C 4.757076 2.548288 1.560340 0.000000 15 C 5.828140 3.915066 2.551660 1.534664 0.000000 16 C 5.437004 2.958853 2.521792 1.507257 2.484240 17 C 7.236460 4.780650 4.821868 3.914528 4.670641 18 C 6.675017 4.351756 4.273255 3.672222 4.353865 19 C 10.365656 8.903145 8.934196 8.927173 9.284083 20 C 7.386480 5.318737 5.288876 4.940240 5.494033 21 C 8.381986 6.356441 6.528229 6.145624 6.779811 22 C 9.258223 7.429850 7.596274 7.345956 7.899245 23 C 9.243038 7.609657 7.626562 7.541290 7.945148 24 C 8.352051 6.772162 6.603409 6.605990 6.891317 25 C 7.376299 5.578922 5.347290 5.242978 5.578064 26 C 3.204659 2.505411 1.523812 2.532496 3.009737 27 C 3.592644 3.569892 2.536630 3.622580 3.673962 28 C 4.219791 4.698320 3.806572 4.769149 4.685448 29 C 4.518581 5.051543 4.347954 5.124426 5.144728 30 C 4.210586 4.362926 3.843241 4.420202 4.691674 31 C 3.555878 3.085316 2.553886 3.118076 3.654534 32 H 3.131874 4.459378 5.178501 6.613566 7.562169 33 H 1.081454 2.858591 3.537595 4.815820 5.844189 34 H 4.324387 2.634611 1.930231 2.519935 3.088504 35 H 4.884143 2.764669 2.165825 1.092870 2.158970 36 H 8.167104 5.742914 5.881720 4.950168 5.668006 37 H 8.631041 6.512929 6.814238 6.304814 7.049937 38 H 10.101691 8.292607 8.557610 8.276568 8.877783 39 H 8.595108 7.230518 6.949687 7.087183 7.238925 40 H 6.815851 5.093620 4.632083 4.620385 4.806480 41 H 3.907547 3.824726 2.739629 3.871505 3.811965 42 H 5.341804 6.096350 5.430905 6.176472 6.114384 43 H 4.862446 5.037976 4.688491 5.092731 5.412234 44 H 2.740244 1.091121 2.188991 2.813631 4.237071 45 H 3.312836 1.091156 2.179035 2.764025 4.188219 46 H 6.001777 4.200601 2.772959 2.165168 1.091939 47 H 6.786948 4.711296 3.502691 2.169546 1.092007 48 H 5.788303 4.239531 2.810437 2.173002 1.092327 16 17 18 19 20 16 C 0.000000 17 C 2.430943 0.000000 18 C 2.224706 1.366854 0.000000 19 C 7.737060 6.607922 5.701817 0.000000 20 C 3.596035 2.535167 1.474361 4.227543 0.000000 21 C 4.715663 3.025035 2.502046 3.720938 1.401179 22 C 5.973001 4.402681 3.774319 2.454721 2.421157 23 C 6.315364 5.194943 4.263694 1.438133 2.789410 24 C 5.540725 4.938522 3.765363 2.454898 2.421371 25 C 4.156637 3.757847 2.487446 3.721866 1.400638 26 C 3.863775 6.244494 5.764386 10.323320 6.782563 27 C 4.888861 7.261033 6.595007 10.612543 7.430141 28 C 6.139384 8.545129 7.944907 11.961845 8.811882 29 C 6.578448 8.980672 8.567581 12.978651 9.582188 30 C 5.858954 8.185333 7.950822 12.750920 9.095221 31 C 4.510734 6.820610 6.588196 11.487003 7.752374 32 H 6.795447 8.054320 7.128954 8.940610 7.216863 33 H 5.693370 7.614893 7.196397 11.268580 8.060711 34 H 2.505107 4.269819 3.250255 7.134292 3.846637 35 H 2.119483 4.256438 4.325967 9.800699 5.700874 36 H 3.489739 1.079910 2.209548 6.599687 2.935746 37 H 4.817438 2.737094 2.724875 4.588267 2.161019 38 H 6.861465 5.069200 4.649510 2.673446 3.405658 39 H 6.186299 5.878369 4.636645 2.673912 3.406002 40 H 3.778035 4.026084 2.686207 4.597282 2.151029 41 H 4.926305 7.190246 6.349730 9.888047 7.001581 42 H 7.643773 10.047029 9.646090 14.005869 10.656528 43 H 6.493574 8.725383 8.633274 13.620407 9.850542 44 H 3.346831 5.088102 4.936685 9.783561 6.046300 45 H 2.571409 3.944081 3.498300 8.016699 4.408074 46 H 2.757480 4.784130 4.186901 8.592131 5.093329 47 H 2.696483 4.482194 4.407512 9.465212 5.604944 48 H 3.438416 5.705271 5.407742 10.258548 6.538264 21 22 23 24 25 21 C 0.000000 22 C 1.385979 0.000000 23 C 2.406975 1.400075 0.000000 24 C 2.792194 2.429725 1.399140 0.000000 25 C 2.417699 2.792313 2.407083 1.386992 0.000000 26 C 8.043932 9.091990 9.052468 7.958734 6.744070 27 C 8.753440 9.672957 9.437764 8.229540 7.135553 28 C 10.134809 11.058928 10.807494 9.582022 8.508087 29 C 10.862227 11.884470 11.762437 10.597060 9.444297 30 C 10.305715 11.423884 11.462842 10.394752 9.158039 31 C 8.940914 10.079548 10.172954 9.153062 7.887564 32 H 8.028776 8.468912 8.150854 7.346869 6.844554 33 H 9.076763 10.041663 10.092848 9.192509 8.134150 34 H 5.175425 6.058404 5.882162 4.759975 3.579336 35 H 6.792619 8.064726 8.391609 7.545738 6.170132 36 H 2.925974 4.245685 5.259562 5.277831 4.281375 37 H 1.084629 2.135864 3.386862 3.876611 3.404244 38 H 2.149355 1.083992 2.157108 3.410215 3.876261 39 H 3.876288 3.410404 2.156221 1.084120 2.150503 40 H 3.398178 3.876082 3.391841 2.145150 1.083805 41 H 8.348061 9.153892 8.784486 7.519425 6.525323 42 H 11.942126 12.955200 12.807797 11.623458 10.490524 43 H 11.009336 12.178939 12.304242 11.286630 10.018738 44 H 6.995125 8.149186 8.460235 7.700604 6.470783 45 H 5.350326 6.434305 6.708105 5.988974 4.809869 46 H 6.446701 7.438570 7.315739 6.166041 4.931235 47 H 6.798114 7.958813 8.110901 7.152951 5.837103 48 H 7.839273 8.945428 8.942238 7.836696 6.551502 26 27 28 29 30 26 C 0.000000 27 C 1.394410 0.000000 28 C 2.403624 1.386272 0.000000 29 C 2.824544 2.432475 1.385581 0.000000 30 C 2.444504 2.791813 2.382249 1.391226 0.000000 31 C 1.394795 2.381487 2.718824 2.393229 1.384878 32 H 5.536087 5.471565 6.254630 7.021995 7.072307 33 H 3.043064 3.535099 3.900777 3.876954 3.423415 34 H 3.199497 3.615708 5.001644 5.883676 5.639266 35 H 2.743437 4.020299 4.968992 5.023806 4.071173 36 H 7.296767 8.335792 9.613086 10.015212 9.173750 37 H 8.332940 9.180535 10.542916 11.153698 10.473707 38 H 10.066195 10.692736 12.078429 12.871509 12.363584 39 H 8.194327 8.283222 9.588906 10.699038 10.636808 40 H 5.933720 6.207979 7.562331 8.552607 8.360812 41 H 2.151133 1.082337 2.146653 3.405880 3.873986 42 H 3.907565 3.405959 2.145415 1.083319 2.165822 43 H 3.410399 3.874768 3.380730 2.166242 1.083573 44 H 2.742677 3.988442 4.913477 4.962364 4.025907 45 H 3.456297 4.473295 5.688766 6.111155 5.412193 46 H 3.354689 3.698003 4.807225 5.528321 5.304621 47 H 4.009078 4.728284 5.656481 5.995342 5.445255 48 H 2.669163 3.172711 3.937721 4.288409 3.925020 31 32 33 34 35 31 C 0.000000 32 H 6.376184 0.000000 33 H 2.968745 4.164646 0.000000 34 H 4.434754 4.931175 4.906012 0.000000 35 H 2.802294 7.124765 4.731340 3.523094 0.000000 36 H 7.813601 8.885283 8.546903 5.311296 5.199441 37 H 9.091427 8.514478 9.253293 5.708734 6.797657 38 H 11.006108 9.246309 10.885153 7.084386 8.932313 39 H 9.466859 7.360489 9.468582 5.033510 8.090208 40 H 7.145954 6.438092 7.542398 2.779049 5.632043 41 H 3.371965 5.135895 4.125301 3.184212 4.512608 42 H 3.388271 7.781288 4.638199 6.936659 6.030817 43 H 2.134821 7.863164 3.935803 6.557435 4.541701 44 H 2.790725 5.165726 2.699448 3.624167 2.585071 45 H 4.093593 4.601511 3.800164 2.517679 3.093365 46 H 4.301555 7.312769 6.180609 2.644174 3.062448 47 H 4.450849 8.539684 6.763904 3.914660 2.511675 48 H 3.124436 7.771196 5.650443 3.736580 2.483924 36 37 38 39 40 36 H 0.000000 37 H 2.309305 0.000000 38 H 4.710368 2.464107 0.000000 39 H 6.291564 4.960671 4.302979 0.000000 40 H 4.750856 4.298709 4.960047 2.478890 0.000000 41 H 8.267830 8.888160 10.197550 7.467575 5.547685 42 H 11.076795 12.236797 13.946345 11.687074 9.579878 43 H 9.661902 11.091066 13.084543 11.583456 9.267205 44 H 5.980475 7.002673 8.953630 8.224015 6.041192 45 H 4.856590 5.472093 7.260010 6.554446 4.495956 46 H 5.792961 6.874715 8.463400 6.399632 4.052957 47 H 5.370028 6.975864 8.888239 7.576677 5.178999 48 H 6.700465 8.111974 9.934658 8.107796 5.713940 41 42 43 44 45 41 H 0.000000 42 H 4.286899 0.000000 43 H 4.957061 2.528588 0.000000 44 H 4.485761 5.959330 4.495978 0.000000 45 H 4.558130 7.166323 6.059352 1.777531 0.000000 46 H 3.520188 6.491971 6.143898 4.759065 4.378322 47 H 4.888588 6.916531 6.033911 4.917727 4.847910 48 H 3.505732 5.191713 4.640645 4.443703 4.750296 46 47 48 46 H 0.000000 47 H 1.776581 0.000000 48 H 1.776343 1.772516 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361732 0.0724317 0.0649524 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.6618249748 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.005463 0.002098 0.001131 Rot= 1.000000 0.000086 -0.000092 -0.000005 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= 39748800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2916. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 1642 1452. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2916. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2054 700. Error on total polarization charges = 0.00950 SCF Done: E(RM062X) = -1794.88003053 A.U. after 10 cycles NFock= 10 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 -0.000070561 0.000050865 -0.000104504 2 9 -0.000477406 -0.000174452 0.000082339 3 9 -0.000590965 0.000190589 0.000325102 4 8 -0.000748574 0.000081117 0.000523336 5 7 -0.000542371 -0.000912374 0.000174357 6 7 -0.000083817 0.000182301 -0.000139457 7 7 -0.000525597 -0.000348696 0.000120938 8 7 -0.000111967 0.000043566 -0.000299671 9 7 -0.000361782 0.000104591 -0.000191662 10 6 0.000174619 0.000139769 -0.000117854 11 6 0.000494832 0.000537614 0.000118754 12 6 0.000532726 0.000254435 0.000075451 13 6 0.000259735 -0.000077157 0.000165555 14 6 0.000414288 0.000093133 0.000096715 15 6 -0.000020474 0.000003106 0.000048030 16 6 -0.000000094 -0.000120966 0.000063375 17 6 0.000017554 0.000114951 0.000074111 18 6 0.000173320 -0.000120323 -0.000140104 19 6 0.000573447 -0.000139675 0.000260530 20 6 0.000114182 -0.000020722 0.000041314 21 6 0.000212938 -0.000141773 -0.000229811 22 6 0.000020037 0.000037704 -0.000412037 23 6 -0.000004624 -0.000081903 0.000146176 24 6 -0.000405678 0.000138829 0.000171575 25 6 -0.000157362 0.000061978 0.000105718 26 6 0.000037722 -0.000047835 -0.000218930 27 6 -0.000117328 -0.000142633 0.000010883 28 6 0.000586923 -0.000142016 -0.000475204 29 6 0.000031057 -0.000017320 0.000005537 30 6 0.000026246 -0.000059347 0.000088153 31 6 0.000247952 0.000078762 -0.000164666 32 1 -0.000014231 0.000010991 -0.000009139 33 1 0.000048125 -0.000053083 -0.000135443 34 1 0.000145661 0.000104394 -0.000137601 35 1 -0.000122261 0.000339061 -0.000183531 36 1 0.000052270 -0.000006633 -0.000039235 37 1 -0.000057338 0.000079221 -0.000036971 38 1 0.000118266 -0.000054085 0.000031420 39 1 0.000030875 -0.000009943 0.000105710 40 1 -0.000072794 0.000058026 -0.000019159 41 1 -0.000023291 0.000099601 0.000058124 42 1 0.000062157 -0.000037117 0.000027055 43 1 -0.000056686 -0.000005647 0.000043507 44 1 0.000032831 0.000003626 -0.000062735 45 1 0.000080356 -0.000071800 0.000139258 46 1 0.000025870 0.000061276 -0.000016700 47 1 -0.000026027 -0.000091017 0.000016378 48 1 0.000077240 0.000007010 0.000015015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000912374 RMS 0.000221261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000696802 RMS 0.000159197 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= -1.03D-04 DEPred=-1.12D-04 R= 9.22D-01 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 7.1352D-01 3.4233D-01 Trust test= 9.22D-01 RLast= 1.14D-01 DXMaxT set to 4.24D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00260 0.00306 0.00630 0.00755 0.00837 Eigenvalues --- 0.01101 0.01106 0.01228 0.01494 0.01518 Eigenvalues --- 0.01632 0.01690 0.01734 0.01793 0.01834 Eigenvalues --- 0.02066 0.02097 0.02107 0.02151 0.02157 Eigenvalues --- 0.02184 0.02185 0.02194 0.02204 0.02209 Eigenvalues --- 0.02214 0.02216 0.02233 0.02242 0.02251 Eigenvalues --- 0.02262 0.02267 0.02271 0.02367 0.02464 Eigenvalues --- 0.02517 0.02554 0.02912 0.04249 0.04583 Eigenvalues --- 0.04936 0.05344 0.05374 0.05599 0.05652 Eigenvalues --- 0.05870 0.06615 0.07552 0.09415 0.12650 Eigenvalues --- 0.15569 0.15828 0.15997 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16005 0.16107 0.16955 Eigenvalues --- 0.17336 0.18730 0.20323 0.21986 0.22124 Eigenvalues --- 0.22423 0.22861 0.23275 0.23498 0.23647 Eigenvalues --- 0.23804 0.24112 0.24578 0.24777 0.24974 Eigenvalues --- 0.24991 0.24996 0.24999 0.25000 0.25165 Eigenvalues --- 0.26345 0.26901 0.28228 0.29021 0.29495 Eigenvalues --- 0.30766 0.31153 0.32983 0.34327 0.34521 Eigenvalues --- 0.34533 0.34611 0.34666 0.34935 0.35150 Eigenvalues --- 0.35376 0.35450 0.35492 0.35531 0.35548 Eigenvalues --- 0.35565 0.35605 0.35754 0.35830 0.36041 Eigenvalues --- 0.36675 0.38367 0.39730 0.41894 0.42544 Eigenvalues --- 0.43108 0.43214 0.44691 0.45655 0.45769 Eigenvalues --- 0.46722 0.46801 0.46874 0.47052 0.47204 Eigenvalues --- 0.47778 0.47994 0.48128 0.49602 0.52391 Eigenvalues --- 0.52655 0.53727 0.54120 0.56392 0.59462 Eigenvalues --- 0.62748 0.64829 1.29436 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-6.14458917D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.44718 0.39211 0.09001 -0.10672 0.17742 Iteration 1 RMS(Cart)= 0.01856202 RMS(Int)= 0.00007026 Iteration 2 RMS(Cart)= 0.00012523 RMS(Int)= 0.00000173 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27894 -0.00008 0.00027 -0.00068 -0.00040 3.27854 R2 3.24460 0.00013 -0.00004 0.00063 0.00059 3.24519 R3 2.55760 0.00038 -0.00004 0.00085 0.00081 2.55841 R4 2.53997 -0.00070 -0.00004 -0.00131 -0.00135 2.53862 R5 2.65649 -0.00053 -0.00010 -0.00106 -0.00116 2.65534 R6 1.84105 -0.00019 -0.00015 -0.00006 -0.00020 1.84085 R7 2.54779 -0.00008 0.00015 -0.00075 -0.00061 2.54718 R8 2.54186 0.00029 0.00006 0.00080 0.00086 2.54272 R9 2.74042 -0.00061 0.00030 -0.00239 -0.00209 2.73833 R10 2.49337 0.00004 -0.00004 0.00009 0.00005 2.49342 R11 2.56954 -0.00021 0.00007 -0.00053 -0.00046 2.56909 R12 2.49574 -0.00049 0.00008 -0.00158 -0.00150 2.49424 R13 2.45946 -0.00031 0.00003 -0.00049 -0.00046 2.45900 R14 2.61064 -0.00022 0.00018 -0.00084 -0.00066 2.60998 R15 2.18825 -0.00041 0.00005 -0.00044 -0.00039 2.18786 R16 2.04221 -0.00001 0.00003 -0.00025 -0.00022 2.04198 R17 2.04365 0.00004 -0.00002 0.00014 0.00012 2.04377 R18 2.93009 -0.00012 0.00073 -0.00204 -0.00130 2.92878 R19 2.06192 -0.00001 -0.00016 0.00057 0.00042 2.06234 R20 2.06199 0.00015 -0.00022 0.00089 0.00067 2.06265 R21 2.94862 -0.00062 0.00063 -0.00257 -0.00195 2.94667 R22 2.87959 0.00010 -0.00016 0.00026 0.00010 2.87968 R23 2.90010 -0.00003 -0.00008 0.00013 0.00005 2.90015 R24 2.84830 -0.00045 0.00057 -0.00214 -0.00157 2.84674 R25 2.06522 0.00033 0.00001 0.00075 0.00076 2.06599 R26 2.06347 -0.00002 -0.00006 0.00005 -0.00001 2.06345 R27 2.06359 0.00008 -0.00007 0.00041 0.00035 2.06394 R28 2.06420 -0.00001 0.00009 -0.00027 -0.00018 2.06402 R29 2.58298 0.00008 -0.00008 0.00024 0.00015 2.58313 R30 2.04073 -0.00006 0.00004 -0.00030 -0.00026 2.04048 R31 2.78614 -0.00003 0.00003 -0.00010 -0.00007 2.78607 R32 2.71768 0.00020 -0.00014 0.00085 0.00071 2.71839 R33 2.64785 -0.00030 0.00016 -0.00108 -0.00092 2.64692 R34 2.64682 -0.00035 0.00024 -0.00139 -0.00115 2.64567 R35 2.61912 -0.00000 -0.00007 0.00020 0.00013 2.61925 R36 2.04965 0.00007 -0.00002 0.00024 0.00022 2.04987 R37 2.64576 -0.00025 0.00019 -0.00107 -0.00088 2.64488 R38 2.04845 0.00001 0.00002 -0.00002 -0.00000 2.04845 R39 2.64399 -0.00021 0.00011 -0.00077 -0.00066 2.64334 R40 2.62103 0.00005 -0.00010 0.00037 0.00027 2.62131 R41 2.04869 -0.00001 0.00004 -0.00013 -0.00009 2.04860 R42 2.04809 0.00001 -0.00001 0.00005 0.00004 2.04814 R43 2.63505 -0.00007 0.00002 -0.00032 -0.00030 2.63475 R44 2.63578 0.00003 -0.00008 0.00018 0.00010 2.63588 R45 2.61968 0.00008 0.00003 0.00008 0.00011 2.61978 R46 2.04532 -0.00005 0.00003 -0.00012 -0.00009 2.04523 R47 2.61837 -0.00007 0.00013 -0.00038 -0.00025 2.61812 R48 2.62904 0.00007 -0.00006 0.00029 0.00023 2.62927 R49 2.04718 -0.00003 0.00003 -0.00016 -0.00013 2.04705 R50 2.61704 -0.00012 0.00004 -0.00033 -0.00029 2.61675 R51 2.04766 0.00002 -0.00001 0.00008 0.00007 2.04773 A1 1.56254 -0.00023 0.00028 -0.00123 -0.00095 1.56159 A2 1.86737 0.00018 -0.00104 0.00414 0.00310 1.87048 A3 1.91449 -0.00018 -0.00026 0.00063 0.00037 1.91485 A4 2.10913 0.00017 -0.00041 0.00056 0.00015 2.10928 A5 2.25709 0.00002 0.00062 -0.00100 -0.00038 2.25672 A6 1.78990 0.00008 0.00038 -0.00170 -0.00132 1.78857 A7 1.78637 0.00019 0.00021 -0.00092 -0.00071 1.78565 A8 1.95472 -0.00001 0.00015 -0.00008 0.00008 1.95480 A9 2.00729 -0.00011 -0.00035 0.00178 0.00143 2.00872 A10 2.12386 0.00006 0.00020 -0.00090 -0.00070 2.12316 A11 2.15201 0.00004 0.00015 -0.00087 -0.00072 2.15129 A12 1.92669 0.00002 0.00001 0.00023 0.00025 1.92694 A13 2.14292 0.00004 -0.00015 0.00067 0.00052 2.14344 A14 2.21350 -0.00006 0.00012 -0.00085 -0.00073 2.21277 A15 1.94525 -0.00006 0.00029 -0.00063 -0.00034 1.94491 A16 1.90316 0.00002 0.00054 -0.00083 -0.00030 1.90286 A17 1.85876 -0.00002 -0.00064 0.00041 -0.00022 1.85854 A18 1.93238 -0.00000 0.00034 -0.00101 -0.00068 1.93170 A19 1.91864 0.00002 -0.00025 0.00046 0.00022 1.91885 A20 1.90384 0.00004 -0.00033 0.00171 0.00138 1.90522 A21 1.91450 -0.00035 0.00024 -0.00150 -0.00126 1.91324 A22 1.93129 0.00007 0.00074 -0.00119 -0.00046 1.93083 A23 1.86544 0.00027 -0.00062 0.00216 0.00154 1.86698 A24 1.91986 0.00020 0.00081 -0.00112 -0.00031 1.91955 A25 1.90520 0.00032 0.00029 0.00089 0.00118 1.90638 A26 1.92669 -0.00051 -0.00151 0.00087 -0.00063 1.92605 A27 1.93839 0.00013 -0.00039 0.00043 0.00004 1.93843 A28 1.92988 -0.00019 0.00179 -0.00444 -0.00265 1.92723 A29 1.88738 -0.00009 -0.00071 0.00065 -0.00006 1.88733 A30 1.91117 -0.00010 0.00044 -0.00201 -0.00157 1.90959 A31 1.90857 0.00002 -0.00085 0.00291 0.00205 1.91062 A32 1.88750 0.00023 -0.00032 0.00265 0.00233 1.88983 A33 1.91800 -0.00008 0.00004 -0.00093 -0.00089 1.91711 A34 1.92396 0.00009 -0.00003 0.00099 0.00096 1.92492 A35 1.92840 -0.00002 -0.00020 0.00028 0.00008 1.92849 A36 1.90020 0.00000 0.00013 -0.00013 -0.00000 1.90019 A37 1.89941 -0.00001 0.00007 -0.00078 -0.00071 1.89870 A38 1.89332 0.00002 -0.00001 0.00057 0.00056 1.89388 A39 1.98727 0.00025 -0.00037 0.00121 0.00084 1.98811 A40 2.13256 0.00045 -0.00060 0.00214 0.00154 2.13409 A41 2.16306 -0.00070 0.00089 -0.00320 -0.00231 2.16075 A42 1.92596 0.00006 -0.00019 0.00085 0.00066 1.92662 A43 2.10999 -0.00000 0.00020 -0.00033 -0.00013 2.10986 A44 2.24702 -0.00006 -0.00004 -0.00049 -0.00054 2.24648 A45 1.99419 -0.00007 0.00013 -0.00075 -0.00063 1.99357 A46 2.08487 0.00003 0.00002 0.00015 0.00017 2.08504 A47 2.20403 0.00004 -0.00015 0.00061 0.00046 2.20449 A48 2.11050 0.00005 -0.00007 0.00046 0.00040 2.11089 A49 2.09071 0.00006 -0.00003 0.00031 0.00028 2.09099 A50 2.08198 -0.00010 0.00010 -0.00077 -0.00067 2.08130 A51 2.10506 0.00008 -0.00008 0.00054 0.00045 2.10551 A52 2.09840 -0.00011 0.00012 -0.00097 -0.00086 2.09754 A53 2.07959 0.00003 -0.00003 0.00042 0.00039 2.07998 A54 2.08606 0.00014 -0.00008 0.00082 0.00074 2.08680 A55 2.10262 0.00007 -0.00008 0.00084 0.00076 2.10338 A56 2.09447 -0.00020 0.00017 -0.00167 -0.00150 2.09296 A57 2.08973 0.00016 -0.00007 0.00079 0.00072 2.09046 A58 2.09111 0.00014 -0.00015 0.00108 0.00093 2.09204 A59 2.10233 -0.00030 0.00022 -0.00187 -0.00165 2.10068 A60 2.08612 0.00021 -0.00016 0.00138 0.00122 2.08734 A61 2.09422 -0.00022 0.00018 -0.00170 -0.00153 2.09270 A62 2.10284 0.00001 -0.00001 0.00032 0.00031 2.10314 A63 2.10478 -0.00001 0.00001 -0.00010 -0.00009 2.10469 A64 2.08396 -0.00009 0.00010 -0.00092 -0.00082 2.08314 A65 2.09442 0.00010 -0.00011 0.00103 0.00092 2.09534 A66 2.10620 0.00010 0.00014 -0.00043 -0.00028 2.10592 A67 2.12994 -0.00016 -0.00014 0.00005 -0.00009 2.12985 A68 2.04657 0.00006 0.00004 0.00035 0.00039 2.04696 A69 2.08791 -0.00001 -0.00000 -0.00008 -0.00008 2.08783 A70 2.09528 -0.00005 -0.00004 -0.00034 -0.00039 2.09490 A71 2.09998 0.00006 0.00004 0.00042 0.00046 2.10044 A72 2.06789 0.00011 0.00005 0.00043 0.00048 2.06837 A73 2.07378 -0.00006 0.00006 -0.00038 -0.00032 2.07346 A74 2.14151 -0.00005 -0.00011 -0.00005 -0.00016 2.14135 A75 2.06237 0.00003 0.00011 0.00001 0.00012 2.06249 A76 2.09762 -0.00009 -0.00011 -0.00044 -0.00055 2.09707 A77 2.12320 0.00006 -0.00000 0.00043 0.00043 2.12363 A78 2.07872 0.00002 -0.00008 0.00020 0.00012 2.07884 A79 2.12355 0.00006 0.00003 0.00040 0.00043 2.12398 A80 2.08091 -0.00007 0.00005 -0.00060 -0.00055 2.08036 A81 2.07855 0.00004 -0.00008 0.00054 0.00046 2.07902 A82 2.05525 0.00001 0.00005 -0.00008 -0.00002 2.05523 A83 2.14928 -0.00005 0.00003 -0.00042 -0.00039 2.14890 A84 3.14347 -0.00020 -0.00264 -0.00252 -0.00516 3.13831 A85 3.14016 0.00015 0.00384 -0.00268 0.00116 3.14132 D1 -0.00062 0.00004 0.00258 -0.00478 -0.00221 -0.00283 D2 3.11553 0.00003 -0.00051 0.00156 0.00106 3.11659 D3 0.00816 -0.00005 -0.00206 0.00321 0.00116 0.00932 D4 -3.11283 -0.00000 -0.00077 0.00202 0.00124 -3.11159 D5 1.21197 -0.00014 -0.00543 0.00499 -0.00044 1.21153 D6 -0.90935 -0.00020 -0.00709 0.00816 0.00107 -0.90828 D7 -3.00782 0.00020 -0.00531 0.00646 0.00116 -3.00667 D8 0.00754 -0.00003 -0.00027 0.00022 -0.00005 0.00749 D9 3.08022 0.00001 -0.00084 0.00281 0.00196 3.08218 D10 -0.00912 0.00003 -0.00016 0.00063 0.00047 -0.00865 D11 -3.13865 -0.00006 0.00062 -0.00377 -0.00315 3.14139 D12 -3.07422 -0.00002 0.00056 -0.00234 -0.00179 -3.07600 D13 0.07944 -0.00011 0.00134 -0.00674 -0.00541 0.07403 D14 -1.57175 -0.00003 -0.00007 -0.00198 -0.00205 -1.57380 D15 2.57288 -0.00000 -0.00106 0.00028 -0.00077 2.57211 D16 0.52078 -0.00005 -0.00060 -0.00152 -0.00212 0.51866 D17 1.48594 0.00001 -0.00083 0.00127 0.00043 1.48637 D18 -0.65262 0.00004 -0.00182 0.00353 0.00171 -0.65090 D19 -2.70472 -0.00001 -0.00136 0.00173 0.00036 -2.70435 D20 -0.00379 0.00002 0.00062 -0.00102 -0.00041 -0.00419 D21 3.13131 0.00001 -0.00014 0.00044 0.00030 3.13162 D22 -0.00143 -0.00000 -0.00072 0.00140 0.00068 -0.00075 D23 -3.13641 0.00001 0.00005 -0.00010 -0.00004 -3.13645 D24 0.00624 -0.00001 0.00050 -0.00117 -0.00067 0.00557 D25 3.13516 0.00008 -0.00032 0.00347 0.00315 3.13831 D26 -0.00710 -0.00001 -0.00233 0.00493 0.00260 -0.00450 D27 -3.12275 -0.00002 0.00083 -0.00163 -0.00079 -3.12353 D28 0.01378 -0.00003 0.00070 -0.00240 -0.00170 0.01208 D29 -3.14137 -0.00001 0.00070 -0.00196 -0.00126 3.14055 D30 0.94057 0.00009 -0.00569 0.00409 -0.00159 0.93897 D31 3.06873 0.00008 -0.00408 0.00090 -0.00318 3.06555 D32 -1.09798 -0.00022 -0.00525 0.00184 -0.00341 -1.10139 D33 3.06224 0.00008 -0.00457 0.00190 -0.00267 3.05957 D34 -1.09278 0.00007 -0.00296 -0.00130 -0.00426 -1.09704 D35 1.02369 -0.00023 -0.00413 -0.00036 -0.00449 1.01920 D36 -1.11622 0.00014 -0.00493 0.00368 -0.00125 -1.11746 D37 1.01195 0.00013 -0.00332 0.00048 -0.00283 1.00911 D38 3.12842 -0.00017 -0.00449 0.00142 -0.00306 3.12535 D39 -1.00622 -0.00012 -0.00672 0.00023 -0.00649 -1.01271 D40 1.11924 -0.00029 -0.00520 -0.00507 -0.01027 1.10897 D41 -3.10043 -0.00017 -0.00499 -0.00401 -0.00900 -3.10943 D42 -3.12438 0.00014 -0.00805 0.00364 -0.00441 -3.12879 D43 -0.99892 -0.00003 -0.00653 -0.00166 -0.00819 -1.00711 D44 1.06460 0.00009 -0.00632 -0.00060 -0.00692 1.05767 D45 1.05525 -0.00006 -0.00797 0.00270 -0.00527 1.04998 D46 -3.10247 -0.00022 -0.00645 -0.00260 -0.00905 -3.11152 D47 -1.03896 -0.00011 -0.00624 -0.00154 -0.00778 -1.04674 D48 -0.01601 -0.00013 -0.01084 -0.00325 -0.01409 -0.03010 D49 -3.12347 -0.00023 -0.01299 -0.00201 -0.01499 -3.13846 D50 2.05344 -0.00023 -0.01074 -0.00335 -0.01409 2.03936 D51 -1.05402 -0.00033 -0.01288 -0.00211 -0.01499 -1.06900 D52 -2.11743 -0.00010 -0.01050 -0.00362 -0.01412 -2.13154 D53 1.05830 -0.00020 -0.01264 -0.00238 -0.01502 1.04328 D54 1.01758 -0.00010 0.00300 -0.01009 -0.00709 1.01050 D55 3.11200 -0.00009 0.00316 -0.01022 -0.00706 3.10495 D56 -1.07868 -0.00002 0.00301 -0.00869 -0.00569 -1.08436 D57 -1.11876 0.00012 0.00071 -0.00341 -0.00271 -1.12147 D58 0.97566 0.00013 0.00087 -0.00355 -0.00268 0.97298 D59 3.06817 0.00019 0.00071 -0.00202 -0.00131 3.06686 D60 3.09915 -0.00012 0.00134 -0.00716 -0.00582 3.09333 D61 -1.08961 -0.00011 0.00151 -0.00729 -0.00579 -1.09540 D62 1.00289 -0.00005 0.00135 -0.00577 -0.00442 0.99847 D63 2.38426 -0.00009 -0.00026 -0.00704 -0.00730 2.37696 D64 -0.78537 -0.00008 -0.00368 0.00002 -0.00365 -0.78903 D65 -1.75751 -0.00012 0.00073 -0.01078 -0.01005 -1.76756 D66 1.35604 -0.00011 -0.00268 -0.00372 -0.00641 1.34964 D67 0.32082 -0.00001 -0.00024 -0.00688 -0.00711 0.31371 D68 -2.84881 -0.00000 -0.00365 0.00019 -0.00346 -2.85227 D69 -0.01399 0.00006 0.00124 -0.00122 0.00002 -0.01398 D70 -3.14094 0.00004 0.00124 -0.00169 -0.00045 -3.14139 D71 3.10493 0.00000 -0.00017 0.00010 -0.00007 3.10486 D72 -0.02202 -0.00002 -0.00017 -0.00037 -0.00053 -0.02255 D73 2.85305 0.00000 -0.00074 0.00179 0.00105 2.85410 D74 -0.28973 -0.00000 -0.00086 0.00175 0.00090 -0.28883 D75 -0.30388 0.00002 -0.00074 0.00227 0.00153 -0.30235 D76 2.83653 0.00002 -0.00085 0.00223 0.00138 2.83791 D77 3.12871 -0.00001 -0.00019 -0.00005 -0.00024 3.12847 D78 -0.03112 -0.00003 -0.00004 -0.00134 -0.00138 -0.03251 D79 -0.01170 -0.00000 -0.00007 -0.00002 -0.00008 -0.01179 D80 3.11165 -0.00002 0.00007 -0.00130 -0.00123 3.11042 D81 -3.13216 0.00001 0.00013 0.00027 0.00040 -3.13175 D82 0.00155 0.00002 0.00001 0.00082 0.00084 0.00239 D83 0.00827 0.00001 0.00002 0.00023 0.00025 0.00852 D84 -3.14120 0.00001 -0.00011 0.00079 0.00068 -3.14052 D85 0.00708 -0.00000 0.00009 -0.00031 -0.00021 0.00687 D86 3.13932 -0.00001 0.00009 -0.00060 -0.00051 3.13881 D87 -3.11646 0.00002 -0.00004 0.00098 0.00094 -3.11553 D88 0.01577 0.00001 -0.00005 0.00069 0.00064 0.01641 D89 3.13873 -0.00000 -0.00010 0.00033 0.00023 3.13896 D90 0.00104 0.00000 -0.00007 0.00042 0.00035 0.00139 D91 0.00645 0.00000 -0.00009 0.00060 0.00051 0.00696 D92 -3.13124 0.00001 -0.00007 0.00070 0.00063 -3.13061 D93 3.14108 0.00000 0.00005 -0.00011 -0.00007 3.14102 D94 0.00312 -0.00001 0.00011 -0.00071 -0.00060 0.00252 D95 -0.00442 -0.00000 0.00002 -0.00021 -0.00019 -0.00461 D96 3.14081 -0.00001 0.00009 -0.00081 -0.00072 3.14008 D97 -0.00030 -0.00000 0.00001 -0.00012 -0.00011 -0.00042 D98 -3.13397 -0.00001 0.00013 -0.00067 -0.00054 -3.13451 D99 3.13764 0.00001 -0.00006 0.00048 0.00042 3.13806 D100 0.00397 0.00000 0.00006 -0.00007 -0.00001 0.00397 D101 -3.10911 -0.00002 -0.00024 -0.00043 -0.00067 -3.10979 D102 0.02810 -0.00009 -0.00093 -0.00164 -0.00257 0.02553 D103 -0.00007 0.00007 0.00180 -0.00162 0.00018 0.00011 D104 3.13715 0.00001 0.00111 -0.00283 -0.00172 3.13543 D105 -0.01896 -0.00016 -0.00066 -0.00269 -0.00334 -0.02230 D106 3.10719 0.00005 0.00022 0.00108 0.00131 3.10850 D107 -3.12752 -0.00026 -0.00273 -0.00147 -0.00420 -3.13173 D108 -0.00138 -0.00005 -0.00185 0.00230 0.00045 -0.00093 D109 3.14063 -0.00003 -0.00065 0.00079 0.00013 3.14077 D110 0.00124 -0.00003 -0.00058 0.00010 -0.00048 0.00076 D111 0.00343 0.00004 0.00004 0.00200 0.00204 0.00547 D112 -3.13596 0.00003 0.00011 0.00131 0.00142 -3.13454 D113 -3.14035 -0.00003 -0.00064 0.00018 -0.00046 -3.14082 D114 0.00001 0.00001 0.00015 -0.00035 -0.00020 -0.00019 D115 -0.00097 -0.00003 -0.00072 0.00087 0.00015 -0.00082 D116 3.13939 0.00002 0.00008 0.00034 0.00041 3.13981 D117 -0.00045 0.00004 0.00071 -0.00025 0.00046 0.00001 D118 3.13928 0.00009 0.00104 0.00036 0.00140 3.14067 D119 -3.14080 -0.00000 -0.00010 0.00029 0.00020 -3.14061 D120 -0.00107 0.00004 0.00023 0.00090 0.00113 0.00006 D121 3.12800 0.00020 0.00146 0.00236 0.00382 3.13182 D122 0.00166 -0.00001 0.00059 -0.00137 -0.00078 0.00088 D123 -0.01178 0.00016 0.00114 0.00176 0.00290 -0.00888 D124 -3.13812 -0.00005 0.00027 -0.00196 -0.00169 -3.13981 Item Value Threshold Converged? Maximum Force 0.000697 0.000002 NO RMS Force 0.000159 0.000001 NO Maximum Displacement 0.084102 0.000006 NO RMS Displacement 0.018566 0.000004 NO Predicted change in Energy=-3.034645D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976345 7.913680 6.652089 2 9 0 -2.021455 10.798898 2.886876 3 9 0 2.349402 9.542497 -0.054456 4 8 0 1.095917 8.401133 4.435108 5 7 0 1.143373 11.152574 5.066380 6 7 0 2.181930 10.868994 5.877453 7 7 0 2.733260 12.515934 4.430318 8 7 0 -0.485049 7.365889 6.489020 9 7 0 3.728139 4.270524 12.047204 10 6 0 3.107584 11.711852 5.460647 11 6 0 1.490903 12.129268 4.208594 12 6 0 -0.085673 10.388310 5.137936 13 6 0 -0.051914 9.170435 4.179988 14 6 0 -1.340617 8.312007 4.363821 15 6 0 -1.324497 7.087719 3.438542 16 6 0 -1.469500 7.856968 5.794085 17 6 0 -2.203841 7.224702 8.022342 18 6 0 -0.879397 7.007430 7.763207 19 6 0 2.952384 4.734231 11.323604 20 6 0 0.108749 6.430116 8.692677 21 6 0 -0.145178 6.371854 10.068927 22 6 0 0.781728 5.813675 10.935184 23 6 0 1.985792 5.311554 10.428222 24 6 0 2.255761 5.372613 9.057087 25 6 0 1.319436 5.929864 8.198649 26 6 0 0.054749 9.665317 2.742675 27 6 0 1.171237 9.358367 1.966037 28 6 0 1.263500 9.851361 0.673614 29 6 0 0.283736 10.649258 0.105377 30 6 0 -0.834897 10.961803 0.871425 31 6 0 -0.926880 10.468290 2.161947 32 1 0 4.085426 11.752059 5.918734 33 1 0 0.814233 12.521246 3.461502 34 1 0 0.973566 7.982108 5.305963 35 1 0 -2.203910 8.938547 4.124199 36 1 0 -2.761407 7.003725 8.920231 37 1 0 -1.065569 6.781161 10.471443 38 1 0 0.584293 5.771935 12.000226 39 1 0 3.191369 4.982720 8.672600 40 1 0 1.518117 5.974997 7.134144 41 1 0 1.962600 8.743316 2.374455 42 1 0 0.398878 11.013586 -0.908249 43 1 0 -1.634876 11.581807 0.484333 44 1 0 -0.925939 11.042738 4.899812 45 1 0 -0.178663 10.047223 6.170605 46 1 0 -0.437828 6.482934 3.639466 47 1 0 -2.214183 6.476196 3.604004 48 1 0 -1.307805 7.399592 2.391913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.838712 0.000000 3 F 8.717475 5.416121 0.000000 4 O 4.662181 4.226620 4.798971 0.000000 5 N 5.475124 3.858946 5.501801 2.823329 0.000000 6 N 5.995143 5.159159 6.080723 3.057797 1.347909 7 N 7.662675 5.285617 5.394616 4.428601 2.188850 8 N 2.556017 5.207835 7.455790 2.791009 4.360579 9 N 9.345050 12.632859 13.271955 9.051769 10.137827 10 C 7.270477 5.810752 5.974722 4.007419 2.079991 11 C 6.610458 3.981644 5.059842 3.755838 1.345550 12 C 4.095416 2.997183 5.797062 2.416401 1.449060 13 C 4.030262 2.864110 4.882137 1.405143 2.478563 14 C 2.840852 2.971454 5.886554 2.439205 3.838309 15 C 3.706440 3.816141 5.632451 2.928584 5.026260 16 C 1.734926 4.172706 7.185433 2.953692 4.268218 17 C 1.717279 6.259486 9.557137 5.014044 5.947247 18 C 2.540288 6.281571 8.829924 4.113455 5.342911 19 C 8.190346 11.519446 12.367022 8.021471 9.144424 20 C 3.985318 7.571747 9.550904 4.794402 6.043350 21 C 4.697607 8.642974 10.897650 6.115407 7.038546 22 C 6.072729 9.873478 11.710419 7.003188 7.942135 23 C 6.756704 10.150906 11.310156 6.801087 7.973490 24 C 6.294122 9.263405 10.020825 5.646225 7.111337 25 C 4.978063 7.942543 9.067838 4.507923 6.092521 26 C 5.247789 2.369899 3.620008 2.355106 2.965914 27 C 6.422510 3.621651 2.346139 2.649204 3.582190 28 C 7.581098 4.072749 1.343379 4.034859 4.583010 29 C 7.808390 3.615665 2.348924 4.945733 5.060025 30 C 6.876985 2.344461 3.607138 4.794258 4.641938 31 C 5.557672 1.353853 4.062457 3.678602 3.631794 32 H 8.070909 6.884379 6.601132 4.729378 3.121148 33 H 6.765944 3.367166 4.857123 4.242946 2.134767 34 H 4.173551 4.770372 5.749942 0.974136 3.184038 35 H 2.835002 2.241688 6.209554 3.357728 4.122370 36 H 2.453300 7.166048 10.635353 6.078488 6.878403 37 H 4.418272 8.636064 11.405330 6.613143 7.294065 38 H 6.772575 10.729093 12.753356 8.025300 8.794434 39 H 7.121354 9.719880 9.882408 5.833764 7.434125 40 H 4.918440 7.337430 8.068089 3.653653 5.587789 41 H 6.586321 4.512282 2.586100 2.261531 3.704338 42 H 8.840829 4.506338 2.587974 5.988510 6.022440 43 H 7.300405 2.556287 4.508165 5.760429 5.375692 44 H 4.131058 2.304675 6.125631 3.358858 2.078909 45 H 3.551177 3.839763 6.737747 2.710372 2.046678 46 H 4.191301 4.658521 5.547489 2.581648 5.132429 47 H 3.455152 4.386020 6.604002 3.918275 5.939718 48 H 4.604065 3.508499 4.894071 3.309925 5.219763 6 7 8 9 10 6 N 0.000000 7 N 2.260658 0.000000 8 N 4.445057 6.412389 0.000000 9 N 9.164954 11.269140 7.630573 0.000000 10 C 1.319460 1.359501 5.731663 9.956966 0.000000 11 C 2.202476 1.319895 5.638662 11.322936 2.086991 12 C 2.433099 3.601929 3.334660 9.985512 3.471715 13 C 3.279717 4.360300 2.962367 10.009546 4.252213 14 C 4.608427 5.854391 2.478630 10.052872 5.705126 15 C 5.704503 6.849418 3.176077 10.371826 6.716760 16 C 4.734152 6.420983 1.301245 8.887043 5.993415 17 C 6.092324 8.079279 2.307653 7.753391 7.409997 18 C 5.276312 7.382618 1.381143 6.860952 6.582506 19 C 8.239506 10.398091 6.489589 1.157764 9.115127 20 C 5.650415 7.879907 2.466651 5.386713 6.880099 21 C 6.573291 8.822076 3.730864 4.830295 7.767386 22 C 7.286801 9.541595 4.876727 3.507027 8.376674 23 C 7.185618 9.404077 5.083568 2.596270 8.179184 24 C 6.350254 8.524203 4.252077 3.510455 7.337979 25 C 5.525111 7.718519 2.870743 4.833904 6.642704 26 C 3.974994 4.260115 4.428753 11.365380 4.571158 27 C 4.313082 4.299166 5.212545 11.578161 4.636878 28 C 5.381359 4.834560 6.561550 12.906538 5.456900 29 C 6.080156 5.309404 7.219587 13.969946 6.146719 30 C 5.845526 5.273783 6.679099 13.801903 6.096449 31 C 4.861096 4.768121 5.342628 12.561840 5.357684 32 H 2.098763 2.151102 6.360264 9.677767 1.080571 33 H 3.230689 2.149720 6.118146 12.258855 3.148199 34 H 3.181330 4.941545 1.976589 8.173607 4.299879 35 H 5.102561 6.104675 3.319656 10.943201 6.139161 36 H 6.973907 8.985273 3.350188 7.704710 8.281319 37 H 6.954234 9.154994 4.066768 5.636129 8.175268 38 H 8.125318 10.363546 5.835886 3.484281 9.187802 39 H 6.593939 8.657721 4.895259 3.490458 7.456868 40 H 5.096187 7.181302 2.522585 5.650449 6.183729 41 H 4.103366 4.364990 4.981760 10.802086 4.432582 42 H 7.017545 6.017200 8.294975 14.979874 6.956113 43 H 6.645439 5.960202 7.426462 14.694107 6.875430 44 H 3.262640 3.972464 4.029788 10.890754 4.126931 45 H 2.516673 4.195524 2.717502 9.119636 3.751593 46 H 5.577566 6.861366 2.983588 9.640544 6.574819 47 H 6.617481 7.851014 3.479192 10.557643 7.692882 48 H 6.030256 6.830978 4.179036 11.330332 6.892632 11 12 13 14 15 11 C 0.000000 12 C 2.525907 0.000000 13 C 3.337034 1.549846 0.000000 14 C 4.755322 2.546600 1.559311 0.000000 15 C 5.825519 3.913633 2.550866 1.534693 0.000000 16 C 5.434181 2.958581 2.517947 1.506428 2.482206 17 C 7.228457 4.776490 4.814598 3.913076 4.669393 18 C 6.669844 4.353435 4.266471 3.670213 4.348251 19 C 10.365609 8.914083 8.929555 8.925744 9.273878 20 C 7.382254 5.323653 5.281999 4.937728 5.485669 21 C 8.376639 6.360042 6.520763 6.143411 6.772389 22 C 9.254008 7.435574 7.589168 7.343625 7.890438 23 C 9.241749 7.619157 7.621262 7.539540 7.935263 24 C 8.351364 6.782277 6.598099 6.603084 6.879527 25 C 7.374453 5.587490 5.341492 5.239885 5.566833 26 C 3.206636 2.505936 1.523862 2.531128 3.005090 27 C 3.578986 3.563923 2.536335 3.626796 3.681413 28 C 4.211490 4.694544 3.806393 4.771652 4.688312 29 C 4.525933 5.052841 4.347647 5.122071 5.136240 30 C 4.231905 4.369593 3.843000 4.412936 4.673149 31 C 3.576771 3.093628 2.553916 3.109500 3.635390 32 H 3.130242 4.457300 5.177412 6.610117 7.561395 33 H 1.081515 2.858265 3.534737 4.814068 5.839341 34 H 4.320972 2.634394 1.931722 2.520298 3.093265 35 H 4.882568 2.759783 2.165173 1.093273 2.160799 36 H 8.157994 5.737658 5.874171 4.948850 5.667510 37 H 8.623287 6.512912 6.805772 6.302554 7.044339 38 H 10.096888 8.297638 8.550478 8.274776 8.870016 39 H 8.596050 7.242462 6.945459 7.084393 7.226301 40 H 6.814297 5.102384 4.626322 4.616131 4.793337 41 H 3.879592 3.812906 2.738731 3.880058 3.831226 42 H 5.349706 6.097714 5.430523 6.174067 6.105493 43 H 4.892885 5.047820 4.688108 5.082186 5.387069 44 H 2.738513 1.091341 2.188055 2.813563 4.235131 45 H 3.312378 1.091509 2.178847 2.761445 4.187573 46 H 5.993747 4.197784 2.768349 2.164539 1.091933 47 H 6.786046 4.710429 3.502298 2.170402 1.092190 48 H 5.788172 4.238712 2.812537 2.173016 1.092234 16 17 18 19 20 16 C 0.000000 17 C 2.429846 0.000000 18 C 2.224270 1.366935 0.000000 19 C 7.738225 6.609647 5.703192 0.000000 20 C 3.595638 2.535506 1.474326 4.228955 0.000000 21 C 4.715259 3.025550 2.501875 3.721682 1.400692 22 C 5.972770 4.403325 3.774365 2.455161 2.421104 23 C 6.316123 5.196289 4.264693 1.438509 2.790446 24 C 5.540467 4.938520 3.765099 2.455588 2.420902 25 C 4.156179 3.757815 2.487092 3.723090 1.400028 26 C 3.860643 6.239610 5.756973 10.312335 6.772885 27 C 4.886885 7.254138 6.583250 10.588634 7.412908 28 C 6.137272 8.539649 7.933617 11.935645 8.794528 29 C 6.575113 8.977414 8.559097 12.959854 9.569404 30 C 5.854511 8.183859 7.945798 12.742613 9.088378 31 C 4.506203 6.818778 6.584370 11.483209 7.747891 32 H 6.785608 8.029758 7.110770 8.930079 7.199430 33 H 5.693143 7.613372 7.195500 11.270401 8.060072 34 H 2.494492 4.248328 3.228236 7.118737 3.824449 35 H 2.120776 4.258261 4.327346 9.802809 5.701895 36 H 3.488529 1.079775 2.209226 6.601077 2.935746 37 H 4.816451 2.736875 2.724041 4.589123 2.160154 38 H 6.861604 5.070284 4.649856 2.672547 3.405764 39 H 6.186344 5.878572 4.636548 2.673327 3.405570 40 H 3.776695 4.025373 2.685090 4.598716 2.149994 41 H 4.925322 7.180812 6.334737 9.855947 6.979082 42 H 7.640442 10.044166 9.637293 13.984595 10.642845 43 H 6.488085 8.725232 8.630045 13.616976 9.846677 44 H 3.353255 5.095158 4.948223 9.803252 6.060749 45 H 2.570068 3.936612 3.502535 8.036463 4.418927 46 H 2.755848 4.783161 4.180349 8.578897 5.082959 47 H 2.693982 4.481304 4.400322 9.450930 5.593991 48 H 3.436584 5.703964 5.402603 10.248339 6.530400 21 22 23 24 25 21 C 0.000000 22 C 1.386045 0.000000 23 C 2.407149 1.399610 0.000000 24 C 2.790486 2.427871 1.398793 0.000000 25 C 2.416276 2.791282 2.407765 1.387137 0.000000 26 C 8.034976 9.081898 9.041672 7.946293 6.732066 27 C 8.735504 9.652055 9.415348 8.206426 7.114917 28 C 10.117472 11.037882 10.783503 9.556484 8.485718 29 C 10.851381 11.870787 11.745178 10.576624 9.425837 30 C 10.302299 11.419104 11.454867 10.382498 9.146025 31 C 8.939361 10.077425 10.168918 9.145387 7.879405 32 H 8.004294 8.446515 8.137817 7.341272 6.837154 33 H 9.077090 10.042335 10.093929 9.191928 8.132780 34 H 5.150760 6.035481 5.864639 4.745990 3.563560 35 H 6.794562 8.066497 8.393413 7.545723 6.169869 36 H 2.926332 4.246182 5.260549 5.277427 4.281021 37 H 1.084744 2.136256 3.387095 3.875002 3.402727 38 H 2.149871 1.083991 2.155771 3.408127 3.875224 39 H 3.874528 3.408247 2.154938 1.084071 2.150777 40 H 3.396615 3.875074 3.392613 2.145855 1.083827 41 H 8.322948 9.124875 8.754467 7.490338 6.500032 42 H 11.930636 12.940347 12.788552 11.600712 10.470304 43 H 11.010325 12.179147 12.300660 11.277556 10.009151 44 H 7.010456 8.166085 8.478677 7.717284 6.485794 45 H 5.357833 6.445658 6.725975 6.009175 4.828034 46 H 6.437076 7.427162 7.302964 6.151330 4.917318 47 H 6.788733 7.947366 8.097292 7.136836 5.822003 48 H 7.832272 8.936932 8.932522 7.825100 6.540694 26 27 28 29 30 26 C 0.000000 27 C 1.394249 0.000000 28 C 2.403477 1.386330 0.000000 29 C 2.824166 2.432306 1.385449 0.000000 30 C 2.444160 2.791730 2.382326 1.391349 0.000000 31 C 1.394850 2.381681 2.719099 2.393286 1.384724 32 H 5.539693 5.463156 6.251975 7.033074 7.092912 33 H 3.041358 3.516770 3.886186 3.879348 3.443833 34 H 3.201229 3.617772 5.003681 5.885206 5.640412 35 H 2.745605 4.028093 4.976213 5.026514 4.067960 36 H 7.292257 8.328916 9.608100 10.013214 9.173935 37 H 8.325103 9.164454 10.528444 11.146215 10.473362 38 H 10.056893 10.672017 12.057992 12.859473 12.361190 39 H 8.181022 8.258644 9.560550 10.675265 10.621609 40 H 5.919875 6.186829 7.538533 8.530884 8.344253 41 H 2.150714 1.082288 2.146943 3.405864 3.873857 42 H 3.907109 3.405556 2.144908 1.083250 2.166131 43 H 3.409966 3.874713 3.380954 2.166639 1.083611 44 H 2.740854 3.980237 4.906503 4.960317 4.030228 45 H 3.457027 4.469356 5.686396 6.112548 5.417417 46 H 3.342818 3.695615 4.799697 5.510779 5.280149 47 H 4.007547 4.738240 5.663321 5.991196 5.430477 48 H 2.667039 3.188075 3.946560 4.280371 3.901906 31 32 33 34 35 31 C 0.000000 32 H 6.394116 0.000000 33 H 2.989138 4.162972 0.000000 34 H 4.435949 4.926632 4.902163 0.000000 35 H 2.796669 7.119828 4.731183 3.522456 0.000000 36 H 7.813009 8.856342 8.545523 5.288684 5.201563 37 H 9.091858 8.483498 9.253189 5.681771 6.799826 38 H 11.005959 9.219781 10.886500 7.060421 8.934948 39 H 9.457276 7.362545 9.467612 5.024860 8.089842 40 H 7.133754 6.437604 7.539040 2.768984 5.629910 41 H 3.371912 5.110855 4.095506 3.186122 4.523221 42 H 3.388375 7.793823 4.641151 6.938052 6.033725 43 H 2.134377 7.891993 3.967898 6.558195 4.534231 44 H 2.797481 5.162859 2.698689 3.624988 2.581164 45 H 4.099569 4.599169 3.800772 2.517923 3.085218 46 H 4.278470 7.308801 6.169322 2.648918 3.063339 47 H 4.435481 8.536849 6.762710 3.914867 2.516720 48 H 3.100790 7.776206 5.646096 3.746420 2.484391 36 37 38 39 40 36 H 0.000000 37 H 2.309039 0.000000 38 H 4.711410 2.465311 0.000000 39 H 6.291369 4.959006 4.300325 0.000000 40 H 4.750022 4.296847 4.959033 2.480168 0.000000 41 H 8.257700 8.864597 10.167807 7.437647 5.524111 42 H 11.075442 12.229285 13.933342 11.660275 9.556159 43 H 9.663968 11.095615 13.087976 11.571011 9.251901 44 H 5.987181 7.015954 8.970955 8.240751 6.053730 45 H 4.847050 5.472749 7.269434 6.577711 4.515584 46 H 5.792816 6.867234 8.452961 6.383898 4.036892 47 H 5.370290 6.969508 8.878288 7.559176 5.161701 48 H 6.699895 8.106783 9.927183 8.095113 5.701233 41 42 43 44 45 41 H 0.000000 42 H 4.286665 0.000000 43 H 4.956957 2.529489 0.000000 44 H 4.473078 5.957312 4.504403 0.000000 45 H 4.549278 7.167816 6.067058 1.778872 0.000000 46 H 3.531520 6.473685 6.114433 4.755895 4.379268 47 H 4.908884 6.912049 6.011257 4.918536 4.845928 48 H 3.535739 5.183126 4.608336 4.439357 4.750097 46 47 48 46 H 0.000000 47 H 1.776722 0.000000 48 H 1.775812 1.772948 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2356569 0.0725744 0.0650831 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.8237255717 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000261 0.003744 -0.005049 Rot= 1.000000 -0.000181 0.000034 0.000042 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= 39923712. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 596. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3495 3318. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2932. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2766 371. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88003998 A.U. after 10 cycles NFock= 10 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 0.000181275 -0.000267254 0.000012478 2 9 0.000106541 0.000130119 0.000074921 3 9 -0.000073339 0.000036614 0.000056781 4 8 0.000162979 0.000279610 -0.000532856 5 7 -0.000540285 -0.000260379 -0.000219879 6 7 0.000063198 0.000649540 -0.000415707 7 7 -0.000099272 -0.000299594 0.000377234 8 7 -0.000166374 -0.000366546 0.000163605 9 7 0.000096350 -0.000081951 -0.000047925 10 6 0.001034350 -0.000036749 0.000369518 11 6 -0.000334869 0.000031329 -0.000145772 12 6 -0.000090299 0.000305878 -0.000035107 13 6 0.000336922 -0.000354862 0.000167622 14 6 -0.000062935 -0.000062772 0.000030197 15 6 -0.000080716 0.000003731 -0.000058604 16 6 -0.000212284 0.000292435 -0.000007459 17 6 0.000028986 0.000095124 0.000217735 18 6 -0.000162149 0.000017871 0.000077106 19 6 -0.000238383 0.000183335 0.000072016 20 6 -0.000099605 0.000031369 -0.000026668 21 6 -0.000023667 -0.000006711 0.000236854 22 6 -0.000233932 0.000098030 0.000075699 23 6 0.000202455 -0.000120433 -0.000106899 24 6 -0.000008054 0.000044823 -0.000181810 25 6 0.000241411 -0.000087461 -0.000052403 26 6 0.000051830 0.000028946 0.000030186 27 6 -0.000009649 0.000037690 0.000059917 28 6 0.000181207 -0.000079990 -0.000201131 29 6 -0.000086181 0.000066229 0.000080220 30 6 0.000003106 0.000015427 -0.000006453 31 6 -0.000002709 -0.000069158 -0.000093544 32 1 0.000086209 0.000020578 0.000049852 33 1 -0.000083653 -0.000072112 0.000012305 34 1 -0.000155688 0.000014563 -0.000027401 35 1 0.000064686 -0.000180200 0.000008974 36 1 -0.000016034 -0.000010389 0.000046062 37 1 0.000009720 -0.000020533 0.000030411 38 1 -0.000047979 0.000010654 0.000023933 39 1 0.000035578 -0.000011266 -0.000057857 40 1 0.000047000 -0.000036145 -0.000004767 41 1 -0.000021831 -0.000013101 0.000037838 42 1 0.000013074 0.000001011 -0.000019398 43 1 -0.000007290 0.000000067 0.000004302 44 1 -0.000092783 -0.000040224 0.000026457 45 1 -0.000067764 0.000026337 -0.000058518 46 1 0.000027646 0.000033076 0.000029315 47 1 0.000052831 0.000031890 -0.000012451 48 1 -0.000009631 -0.000008448 -0.000058927 ------------------------------------------------------------------- Cartesian Forces: Max 0.001034350 RMS 0.000178791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000761947 RMS 0.000151904 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= -9.45D-06 DEPred=-3.03D-05 R= 3.11D-01 Trust test= 3.11D-01 RLast= 5.21D-02 DXMaxT set to 4.24D-01 ITU= 0 1 1 -1 1 0 Eigenvalues --- 0.00261 0.00300 0.00566 0.00745 0.00901 Eigenvalues --- 0.01102 0.01104 0.01219 0.01479 0.01518 Eigenvalues --- 0.01630 0.01701 0.01776 0.01793 0.01849 Eigenvalues --- 0.02077 0.02103 0.02114 0.02152 0.02157 Eigenvalues --- 0.02186 0.02186 0.02198 0.02208 0.02210 Eigenvalues --- 0.02214 0.02216 0.02233 0.02242 0.02251 Eigenvalues --- 0.02265 0.02268 0.02296 0.02379 0.02464 Eigenvalues --- 0.02500 0.02547 0.03225 0.04348 0.04566 Eigenvalues --- 0.04949 0.05339 0.05462 0.05572 0.05657 Eigenvalues --- 0.05868 0.06963 0.07707 0.09400 0.12639 Eigenvalues --- 0.15212 0.15919 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16057 0.16105 0.17040 Eigenvalues --- 0.18545 0.18752 0.20511 0.21905 0.22062 Eigenvalues --- 0.22394 0.22768 0.23407 0.23538 0.23604 Eigenvalues --- 0.23769 0.24186 0.24559 0.24923 0.24989 Eigenvalues --- 0.24997 0.24999 0.25000 0.25161 0.25545 Eigenvalues --- 0.26835 0.27875 0.29019 0.29290 0.30126 Eigenvalues --- 0.30741 0.32818 0.33669 0.34375 0.34524 Eigenvalues --- 0.34571 0.34634 0.34692 0.34971 0.35294 Eigenvalues --- 0.35366 0.35492 0.35526 0.35532 0.35548 Eigenvalues --- 0.35599 0.35700 0.35769 0.36027 0.36354 Eigenvalues --- 0.36497 0.39010 0.39783 0.41886 0.42535 Eigenvalues --- 0.43098 0.43290 0.44105 0.45769 0.46439 Eigenvalues --- 0.46718 0.46833 0.46904 0.47049 0.47346 Eigenvalues --- 0.47756 0.48111 0.48373 0.50094 0.52486 Eigenvalues --- 0.52742 0.53573 0.54175 0.56071 0.59819 Eigenvalues --- 0.64288 0.64801 1.29304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-2.53316196D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.93138 0.34360 -0.17011 -0.05126 -0.01182 RFO-DIIS coefs: -0.04179 Iteration 1 RMS(Cart)= 0.00973988 RMS(Int)= 0.00001307 Iteration 2 RMS(Cart)= 0.00002491 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27854 0.00004 -0.00014 0.00005 -0.00009 3.27845 R2 3.24519 -0.00002 0.00005 -0.00003 0.00002 3.24521 R3 2.55841 -0.00001 0.00003 0.00005 0.00008 2.55849 R4 2.53862 -0.00010 -0.00000 -0.00018 -0.00018 2.53843 R5 2.65534 -0.00026 0.00002 -0.00040 -0.00038 2.65496 R6 1.84085 -0.00001 0.00008 -0.00008 0.00000 1.84085 R7 2.54718 0.00041 -0.00016 0.00047 0.00030 2.54748 R8 2.54272 -0.00017 0.00007 -0.00019 -0.00013 2.54259 R9 2.73833 0.00013 -0.00013 0.00010 -0.00003 2.73830 R10 2.49342 0.00005 0.00000 0.00007 0.00007 2.49349 R11 2.56909 -0.00002 -0.00003 -0.00006 -0.00009 2.56900 R12 2.49424 0.00051 -0.00017 0.00048 0.00031 2.49455 R13 2.45900 0.00018 0.00002 0.00006 0.00009 2.45908 R14 2.60998 0.00018 -0.00007 0.00016 0.00009 2.61008 R15 2.18786 0.00007 -0.00003 0.00001 -0.00002 2.18783 R16 2.04198 0.00010 -0.00005 0.00018 0.00013 2.04211 R17 2.04377 0.00002 -0.00000 0.00004 0.00004 2.04380 R18 2.92878 0.00021 -0.00026 0.00049 0.00023 2.92902 R19 2.06234 0.00004 0.00011 -0.00006 0.00006 2.06239 R20 2.06265 -0.00006 0.00006 -0.00008 -0.00001 2.06264 R21 2.94667 0.00059 0.00001 0.00062 0.00063 2.94730 R22 2.87968 0.00004 -0.00009 0.00020 0.00011 2.87979 R23 2.90015 0.00001 0.00004 -0.00003 0.00000 2.90015 R24 2.84674 0.00056 -0.00009 0.00065 0.00056 2.84730 R25 2.06599 -0.00016 -0.00002 -0.00005 -0.00007 2.06592 R26 2.06345 0.00001 0.00001 -0.00000 0.00001 2.06347 R27 2.06394 -0.00006 0.00004 -0.00009 -0.00005 2.06389 R28 2.06402 0.00005 -0.00004 0.00010 0.00006 2.06408 R29 2.58313 -0.00014 0.00000 -0.00009 -0.00009 2.58305 R30 2.04048 0.00005 -0.00003 0.00007 0.00004 2.04052 R31 2.78607 -0.00004 0.00001 -0.00008 -0.00007 2.78600 R32 2.71839 -0.00012 0.00008 -0.00014 -0.00006 2.71833 R33 2.64692 0.00018 -0.00009 0.00017 0.00008 2.64701 R34 2.64567 0.00025 -0.00013 0.00025 0.00012 2.64579 R35 2.61925 -0.00016 0.00005 -0.00019 -0.00015 2.61910 R36 2.04987 -0.00000 0.00001 0.00001 0.00002 2.04989 R37 2.64488 0.00024 -0.00012 0.00027 0.00015 2.64503 R38 2.04845 0.00003 -0.00001 0.00006 0.00004 2.04849 R39 2.64334 0.00014 -0.00007 0.00014 0.00007 2.64341 R40 2.62131 -0.00016 0.00006 -0.00019 -0.00012 2.62118 R41 2.04860 0.00005 -0.00003 0.00009 0.00006 2.04866 R42 2.04814 0.00001 0.00000 0.00001 0.00002 2.04815 R43 2.63475 0.00000 -0.00005 0.00003 -0.00002 2.63473 R44 2.63588 -0.00003 0.00003 -0.00003 -0.00001 2.63588 R45 2.61978 0.00011 -0.00003 0.00016 0.00013 2.61991 R46 2.04523 0.00001 0.00001 -0.00003 -0.00002 2.04521 R47 2.61812 0.00007 -0.00005 0.00008 0.00003 2.61815 R48 2.62927 -0.00002 0.00004 -0.00002 0.00002 2.62929 R49 2.04705 0.00002 -0.00002 0.00002 0.00001 2.04705 R50 2.61675 -0.00002 -0.00002 -0.00004 -0.00006 2.61669 R51 2.04773 0.00000 0.00000 0.00001 0.00001 2.04774 A1 1.56159 0.00033 -0.00007 0.00056 0.00049 1.56208 A2 1.87048 -0.00026 0.00045 -0.00111 -0.00066 1.86982 A3 1.91485 -0.00039 0.00027 -0.00103 -0.00076 1.91409 A4 2.10928 0.00034 -0.00002 0.00093 0.00091 2.11019 A5 2.25672 0.00005 -0.00022 0.00018 -0.00004 2.25667 A6 1.78857 0.00073 -0.00053 0.00197 0.00145 1.79002 A7 1.78565 0.00052 -0.00038 0.00150 0.00112 1.78677 A8 1.95480 0.00017 0.00008 0.00024 0.00032 1.95512 A9 2.00872 -0.00076 0.00057 -0.00217 -0.00160 2.00712 A10 2.12316 0.00039 -0.00031 0.00112 0.00082 2.12397 A11 2.15129 0.00037 -0.00026 0.00104 0.00078 2.15207 A12 1.92694 -0.00010 0.00007 -0.00026 -0.00019 1.92675 A13 2.14344 -0.00006 0.00011 -0.00025 -0.00014 2.14330 A14 2.21277 0.00016 -0.00017 0.00051 0.00034 2.21311 A15 1.94491 0.00004 0.00009 0.00001 0.00010 1.94502 A16 1.90286 0.00002 -0.00019 0.00012 -0.00007 1.90278 A17 1.85854 0.00003 0.00004 0.00033 0.00037 1.85891 A18 1.93170 -0.00007 -0.00012 -0.00024 -0.00036 1.93134 A19 1.91885 0.00001 0.00001 0.00013 0.00013 1.91899 A20 1.90522 -0.00003 0.00018 -0.00033 -0.00015 1.90507 A21 1.91324 0.00020 0.00003 0.00055 0.00058 1.91383 A22 1.93083 0.00010 0.00007 0.00080 0.00087 1.93171 A23 1.86698 -0.00021 -0.00017 -0.00045 -0.00062 1.86636 A24 1.91955 -0.00007 -0.00013 0.00031 0.00018 1.91973 A25 1.90638 -0.00016 -0.00024 -0.00038 -0.00062 1.90576 A26 1.92605 0.00014 0.00043 -0.00086 -0.00043 1.92562 A27 1.93843 -0.00027 0.00017 -0.00036 -0.00020 1.93823 A28 1.92723 0.00055 -0.00009 0.00199 0.00189 1.92912 A29 1.88733 -0.00008 0.00010 -0.00089 -0.00080 1.88653 A30 1.90959 -0.00007 -0.00019 0.00030 0.00011 1.90971 A31 1.91062 0.00010 0.00017 -0.00066 -0.00049 1.91013 A32 1.88983 -0.00022 -0.00015 -0.00041 -0.00056 1.88927 A33 1.91711 -0.00008 -0.00001 -0.00031 -0.00032 1.91679 A34 1.92492 0.00001 0.00005 0.00008 0.00013 1.92505 A35 1.92849 0.00005 0.00004 0.00010 0.00014 1.92863 A36 1.90019 0.00003 -0.00004 0.00007 0.00003 1.90022 A37 1.89870 0.00002 -0.00005 -0.00001 -0.00006 1.89864 A38 1.89388 -0.00002 0.00001 0.00007 0.00008 1.89396 A39 1.98811 -0.00039 0.00003 -0.00057 -0.00054 1.98757 A40 2.13409 -0.00013 0.00010 0.00007 0.00017 2.13426 A41 2.16075 0.00053 -0.00012 0.00044 0.00032 2.16107 A42 1.92662 -0.00020 0.00010 -0.00045 -0.00036 1.92626 A43 2.10986 0.00011 -0.00008 0.00023 0.00016 2.11002 A44 2.24648 0.00009 -0.00001 0.00016 0.00015 2.24663 A45 1.99357 0.00009 -0.00014 0.00025 0.00011 1.99368 A46 2.08504 -0.00004 0.00005 -0.00009 -0.00004 2.08500 A47 2.20449 -0.00005 0.00010 -0.00016 -0.00006 2.20443 A48 2.11089 -0.00005 0.00004 -0.00013 -0.00009 2.11080 A49 2.09099 -0.00004 0.00004 -0.00005 -0.00001 2.09098 A50 2.08130 0.00009 -0.00008 0.00018 0.00010 2.08141 A51 2.10551 -0.00006 0.00006 -0.00011 -0.00005 2.10546 A52 2.09754 0.00007 -0.00008 0.00016 0.00008 2.09762 A53 2.07998 -0.00001 0.00002 -0.00004 -0.00002 2.07995 A54 2.08680 -0.00005 0.00005 -0.00007 -0.00002 2.08678 A55 2.10338 -0.00002 0.00006 -0.00007 -0.00001 2.10337 A56 2.09296 0.00007 -0.00011 0.00014 0.00003 2.09299 A57 2.09046 -0.00011 0.00004 -0.00014 -0.00010 2.09036 A58 2.09204 -0.00001 0.00009 -0.00003 0.00006 2.09210 A59 2.10068 0.00011 -0.00014 0.00018 0.00004 2.10072 A60 2.08734 -0.00006 0.00010 -0.00009 0.00000 2.08734 A61 2.09270 0.00007 -0.00011 0.00014 0.00003 2.09273 A62 2.10314 -0.00001 0.00002 -0.00005 -0.00003 2.10311 A63 2.10469 -0.00004 0.00001 -0.00008 -0.00008 2.10461 A64 2.08314 0.00008 -0.00006 0.00020 0.00014 2.08328 A65 2.09534 -0.00004 0.00006 -0.00012 -0.00007 2.09527 A66 2.10592 -0.00000 -0.00019 0.00024 0.00005 2.10597 A67 2.12985 0.00001 0.00012 -0.00016 -0.00005 2.12980 A68 2.04696 -0.00001 0.00004 -0.00005 -0.00001 2.04695 A69 2.08783 0.00002 -0.00002 0.00006 0.00004 2.08787 A70 2.09490 -0.00006 0.00001 -0.00018 -0.00018 2.09472 A71 2.10044 0.00004 0.00002 0.00012 0.00014 2.10058 A72 2.06837 0.00004 -0.00001 0.00011 0.00009 2.06846 A73 2.07346 0.00003 -0.00002 0.00003 0.00001 2.07347 A74 2.14135 -0.00007 0.00004 -0.00014 -0.00010 2.14125 A75 2.06249 0.00003 -0.00003 0.00009 0.00005 2.06254 A76 2.09707 -0.00003 0.00003 -0.00012 -0.00009 2.09697 A77 2.12363 -0.00000 0.00000 0.00004 0.00004 2.12367 A78 2.07884 -0.00001 0.00003 -0.00004 -0.00001 2.07883 A79 2.12398 0.00001 -0.00000 0.00007 0.00007 2.12404 A80 2.08036 -0.00000 -0.00003 -0.00003 -0.00006 2.08031 A81 2.07902 -0.00006 0.00007 -0.00015 -0.00007 2.07894 A82 2.05523 0.00001 -0.00002 0.00005 0.00003 2.05526 A83 2.14890 0.00004 -0.00006 0.00009 0.00003 2.14892 A84 3.13831 0.00024 0.00139 0.00407 0.00546 3.14377 A85 3.14132 0.00007 -0.00155 0.00497 0.00343 3.14474 D1 -0.00283 0.00014 -0.00088 0.00499 0.00411 0.00128 D2 3.11659 0.00008 -0.00047 0.00181 0.00135 3.11794 D3 0.00932 -0.00011 0.00080 -0.00438 -0.00357 0.00574 D4 -3.11159 -0.00004 0.00030 -0.00166 -0.00136 -3.11295 D5 1.21153 0.00014 0.00224 0.00074 0.00299 1.21452 D6 -0.90828 0.00004 0.00234 -0.00053 0.00181 -0.90647 D7 -3.00667 -0.00006 0.00188 0.00033 0.00221 -3.00446 D8 0.00749 -0.00004 0.00022 -0.00136 -0.00114 0.00635 D9 3.08218 -0.00001 0.00048 -0.00018 0.00031 3.08249 D10 -0.00865 0.00002 -0.00014 0.00082 0.00069 -0.00796 D11 3.14139 0.00002 -0.00026 0.00033 0.00007 3.14146 D12 -3.07600 -0.00003 -0.00045 -0.00052 -0.00097 -3.07697 D13 0.07403 -0.00003 -0.00057 -0.00101 -0.00158 0.07245 D14 -1.57380 -0.00006 0.00020 -0.00174 -0.00154 -1.57535 D15 2.57211 -0.00001 0.00042 -0.00153 -0.00111 2.57100 D16 0.51866 -0.00001 0.00028 -0.00138 -0.00110 0.51756 D17 1.48637 -0.00003 0.00055 -0.00035 0.00020 1.48657 D18 -0.65090 0.00001 0.00077 -0.00013 0.00064 -0.65026 D19 -2.70435 0.00001 0.00063 0.00002 0.00065 -2.70370 D20 -0.00419 0.00006 -0.00025 0.00153 0.00128 -0.00291 D21 3.13162 -0.00001 0.00004 -0.00007 -0.00003 3.13159 D22 -0.00075 -0.00005 0.00017 -0.00107 -0.00090 -0.00165 D23 -3.13645 0.00002 -0.00012 0.00055 0.00043 -3.13602 D24 0.00557 0.00002 -0.00002 0.00012 0.00010 0.00567 D25 3.13831 0.00002 0.00011 0.00063 0.00074 3.13905 D26 -0.00450 -0.00012 0.00069 -0.00413 -0.00344 -0.00794 D27 -3.12353 -0.00005 0.00027 -0.00088 -0.00062 -3.12415 D28 0.01208 0.00003 -0.00005 0.00063 0.00058 0.01267 D29 3.14055 0.00004 -0.00017 0.00129 0.00112 -3.14151 D30 0.93897 -0.00011 -0.00035 0.00328 0.00293 0.94190 D31 3.06555 0.00009 -0.00033 0.00484 0.00452 3.07007 D32 -1.10139 0.00012 -0.00002 0.00373 0.00371 -1.09769 D33 3.05957 -0.00010 -0.00062 0.00328 0.00266 3.06223 D34 -1.09704 0.00010 -0.00059 0.00484 0.00424 -1.09279 D35 1.01920 0.00013 -0.00029 0.00373 0.00343 1.02263 D36 -1.11746 -0.00017 -0.00046 0.00279 0.00233 -1.11513 D37 1.00911 0.00003 -0.00043 0.00435 0.00392 1.01303 D38 3.12535 0.00005 -0.00013 0.00324 0.00311 3.12846 D39 -1.01271 0.00012 0.00370 0.00023 0.00393 -1.00878 D40 1.10897 0.00022 0.00351 0.00172 0.00523 1.11420 D41 -3.10943 0.00022 0.00333 0.00183 0.00516 -3.10428 D42 -3.12879 -0.00015 0.00370 -0.00119 0.00251 -3.12628 D43 -1.00711 -0.00005 0.00350 0.00030 0.00381 -1.00330 D44 1.05767 -0.00005 0.00333 0.00041 0.00373 1.06140 D45 1.04998 0.00001 0.00380 -0.00036 0.00344 1.05342 D46 -3.11152 0.00011 0.00361 0.00113 0.00474 -3.10679 D47 -1.04674 0.00011 0.00343 0.00123 0.00466 -1.04208 D48 -0.03010 0.00010 0.00523 0.00008 0.00531 -0.02479 D49 -3.13846 0.00014 0.00639 -0.00073 0.00566 -3.13280 D50 2.03936 0.00014 0.00504 0.00027 0.00532 2.04467 D51 -1.06900 0.00018 0.00621 -0.00053 0.00567 -1.06333 D52 -2.13154 0.00003 0.00500 -0.00012 0.00487 -2.12667 D53 1.04328 0.00007 0.00616 -0.00093 0.00523 1.04851 D54 1.01050 0.00022 -0.00082 0.00100 0.00018 1.01068 D55 3.10495 0.00021 -0.00084 0.00094 0.00010 3.10504 D56 -1.08436 0.00022 -0.00078 0.00115 0.00037 -1.08399 D57 -1.12147 -0.00024 -0.00068 -0.00146 -0.00214 -1.12361 D58 0.97298 -0.00025 -0.00071 -0.00152 -0.00223 0.97075 D59 3.06686 -0.00024 -0.00064 -0.00131 -0.00195 3.06490 D60 3.09333 0.00002 -0.00048 -0.00075 -0.00124 3.09209 D61 -1.09540 0.00001 -0.00051 -0.00081 -0.00132 -1.09673 D62 0.99847 0.00002 -0.00045 -0.00060 -0.00105 0.99742 D63 2.37696 0.00003 -0.00007 -0.00423 -0.00430 2.37266 D64 -0.78903 -0.00005 0.00039 -0.00774 -0.00736 -0.79638 D65 -1.76756 -0.00000 -0.00005 -0.00318 -0.00323 -1.77079 D66 1.34964 -0.00008 0.00041 -0.00670 -0.00629 1.34335 D67 0.31371 -0.00006 -0.00004 -0.00404 -0.00408 0.30963 D68 -2.85227 -0.00014 0.00041 -0.00755 -0.00714 -2.85942 D69 -0.01398 0.00007 -0.00061 0.00311 0.00250 -0.01148 D70 -3.14139 0.00007 -0.00048 0.00240 0.00192 -3.13947 D71 3.10486 -0.00001 -0.00006 0.00012 0.00007 3.10493 D72 -0.02255 -0.00001 0.00007 -0.00058 -0.00051 -0.02306 D73 2.85410 0.00000 0.00032 -0.00007 0.00026 2.85436 D74 -0.28883 0.00000 0.00036 -0.00017 0.00019 -0.28864 D75 -0.30235 0.00001 0.00019 0.00068 0.00086 -0.30148 D76 2.83791 0.00001 0.00023 0.00057 0.00080 2.83870 D77 3.12847 -0.00001 0.00009 -0.00022 -0.00014 3.12834 D78 -0.03251 0.00000 -0.00001 -0.00007 -0.00008 -0.03258 D79 -0.01179 -0.00000 0.00005 -0.00012 -0.00007 -0.01186 D80 3.11042 0.00000 -0.00005 0.00004 -0.00001 3.11041 D81 -3.13175 0.00000 -0.00006 0.00013 0.00007 -3.13168 D82 0.00239 -0.00001 -0.00001 -0.00004 -0.00004 0.00235 D83 0.00852 -0.00000 -0.00002 0.00002 0.00001 0.00853 D84 -3.14052 -0.00001 0.00003 -0.00014 -0.00011 -3.14063 D85 0.00687 0.00000 -0.00005 0.00013 0.00007 0.00694 D86 3.13881 0.00001 -0.00006 0.00016 0.00010 3.13891 D87 -3.11553 -0.00000 0.00004 -0.00003 0.00001 -3.11551 D88 0.01641 -0.00000 0.00003 0.00000 0.00004 0.01645 D89 3.13896 0.00000 0.00003 -0.00002 0.00001 3.13897 D90 0.00139 -0.00000 0.00003 -0.00005 -0.00002 0.00138 D91 0.00696 -0.00000 0.00004 -0.00005 -0.00001 0.00695 D92 -3.13061 -0.00000 0.00004 -0.00008 -0.00004 -3.13064 D93 3.14102 -0.00001 -0.00000 -0.00007 -0.00007 3.14095 D94 0.00252 0.00000 -0.00005 0.00007 0.00002 0.00254 D95 -0.00461 -0.00000 -0.00000 -0.00004 -0.00005 -0.00465 D96 3.14008 0.00000 -0.00005 0.00009 0.00004 3.14013 D97 -0.00042 0.00000 -0.00000 0.00006 0.00005 -0.00036 D98 -3.13451 0.00001 -0.00005 0.00022 0.00017 -3.13434 D99 3.13806 -0.00000 0.00004 -0.00008 -0.00004 3.13802 D100 0.00397 0.00000 -0.00001 0.00008 0.00007 0.00404 D101 -3.10979 0.00000 0.00025 -0.00031 -0.00007 -3.10985 D102 0.02553 0.00003 0.00050 -0.00044 0.00006 0.02560 D103 0.00011 -0.00004 -0.00086 0.00045 -0.00041 -0.00030 D104 3.13543 -0.00001 -0.00061 0.00033 -0.00027 3.13515 D105 -0.02230 0.00009 0.00050 0.00037 0.00086 -0.02143 D106 3.10850 -0.00002 -0.00025 0.00009 -0.00017 3.10833 D107 -3.13173 0.00013 0.00163 -0.00042 0.00121 -3.13052 D108 -0.00093 0.00002 0.00087 -0.00070 0.00017 -0.00076 D109 3.14077 0.00001 0.00033 -0.00028 0.00006 3.14082 D110 0.00076 0.00003 0.00027 0.00015 0.00042 0.00118 D111 0.00547 -0.00001 0.00008 -0.00015 -0.00007 0.00539 D112 -3.13454 0.00001 0.00001 0.00028 0.00029 -3.13425 D113 -3.14082 0.00002 0.00030 -0.00010 0.00020 -3.14062 D114 -0.00019 0.00000 -0.00013 0.00025 0.00012 -0.00007 D115 -0.00082 -0.00000 0.00037 -0.00053 -0.00017 -0.00099 D116 3.13981 -0.00002 -0.00006 -0.00018 -0.00024 3.13957 D117 0.00001 -0.00002 -0.00037 0.00030 -0.00007 -0.00007 D118 3.14067 -0.00003 -0.00060 0.00038 -0.00022 3.14046 D119 -3.14061 -0.00000 0.00006 -0.00007 -0.00000 -3.14061 D120 0.00006 -0.00002 -0.00016 0.00002 -0.00014 -0.00008 D121 3.13182 -0.00010 -0.00100 0.00005 -0.00095 3.13086 D122 0.00088 0.00001 -0.00026 0.00032 0.00007 0.00095 D123 -0.00888 -0.00009 -0.00078 -0.00004 -0.00081 -0.00969 D124 -3.13981 0.00003 -0.00004 0.00024 0.00021 -3.13961 Item Value Threshold Converged? Maximum Force 0.000762 0.000002 NO RMS Force 0.000152 0.000001 NO Maximum Displacement 0.042078 0.000006 NO RMS Displacement 0.009744 0.000004 NO Predicted change in Energy=-1.259480D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.971931 7.915878 6.651508 2 9 0 -2.015630 10.806096 2.895976 3 9 0 2.340358 9.541746 -0.063929 4 8 0 1.104335 8.403608 4.430391 5 7 0 1.143652 11.157820 5.060264 6 7 0 2.187604 10.881221 5.867078 7 7 0 2.723330 12.530002 4.417991 8 7 0 -0.482620 7.360380 6.491212 9 7 0 3.718543 4.254407 12.051284 10 6 0 3.107672 11.728354 5.446466 11 6 0 1.482058 12.136531 4.201235 12 6 0 -0.081210 10.387444 5.137498 13 6 0 -0.046128 9.169851 4.179040 14 6 0 -1.332962 8.308288 4.364112 15 6 0 -1.313302 7.082589 3.440770 16 6 0 -1.464360 7.855372 5.795134 17 6 0 -2.202225 7.229535 8.024668 18 6 0 -0.878792 7.005921 7.766005 19 6 0 2.942529 4.723985 11.331778 20 6 0 0.106780 6.426453 8.696808 21 6 0 -0.147987 6.371592 10.073086 22 6 0 0.776313 5.811265 10.940619 23 6 0 1.978675 5.303569 10.434954 24 6 0 2.249482 5.361255 9.063801 25 6 0 1.315740 5.920633 8.204041 26 6 0 0.056464 9.666349 2.741928 27 6 0 1.169345 9.357795 1.960781 28 6 0 1.258015 9.852198 0.668571 29 6 0 0.278176 10.653473 0.105203 30 6 0 -0.836745 10.967882 0.875903 31 6 0 -0.925200 10.472728 2.166008 32 1 0 4.087187 11.774326 5.900581 33 1 0 0.800111 12.524352 3.456749 34 1 0 0.983835 7.981841 5.300180 35 1 0 -2.197162 8.932517 4.121911 36 1 0 -2.760955 7.012708 8.922868 37 1 0 -1.066932 6.785178 10.474558 38 1 0 0.578246 5.772061 12.005662 39 1 0 3.183726 4.967016 8.680338 40 1 0 1.515058 5.963016 7.139534 41 1 0 1.960629 8.740293 2.365613 42 1 0 0.390531 11.018961 -0.908323 43 1 0 -1.636486 11.590694 0.492826 44 1 0 -0.925784 11.037718 4.903127 45 1 0 -0.168133 10.045851 6.170521 46 1 0 -0.425072 6.480619 3.643277 47 1 0 -2.201382 6.468923 3.606766 48 1 0 -1.296757 7.392716 2.393588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.834448 0.000000 3 F 8.715558 5.416111 0.000000 4 O 4.667674 4.226176 4.798126 0.000000 5 N 5.475423 3.845636 5.504648 2.825591 0.000000 6 N 6.002448 5.147841 6.082299 3.062043 1.348070 7 N 7.662554 5.267459 5.400366 4.432655 2.188785 8 N 2.555571 5.210451 7.463070 2.802451 4.371832 9 N 9.344859 12.634280 13.290362 9.062448 10.156846 10 C 7.276583 5.796878 5.977832 4.012443 2.081355 11 C 6.607251 3.963279 5.065689 3.758976 1.345483 12 C 4.093547 2.990263 5.799486 2.416841 1.449045 13 C 4.030616 2.863999 4.882254 1.404945 2.478740 14 C 2.841194 2.976660 5.884067 2.440061 3.839020 15 C 3.708673 3.828129 5.628463 2.927356 5.026618 16 C 1.734879 4.173223 7.186679 2.959946 4.271759 17 C 1.717289 6.255405 9.560689 5.023008 5.950967 18 C 2.539952 6.280997 8.837488 4.124639 5.352530 19 C 8.189868 11.521205 12.386910 8.034160 9.163082 20 C 3.984984 7.572024 9.562658 4.806930 6.056846 21 C 4.697518 8.640824 10.908749 6.126778 7.050156 22 C 6.072495 9.872161 11.724453 7.015049 7.956077 23 C 6.756265 10.152264 11.327819 6.813919 7.991045 24 C 6.293521 9.267121 10.039930 5.660014 7.131012 25 C 4.977497 7.946152 9.084141 4.522200 6.110734 26 C 5.245964 2.369880 3.620017 2.354454 2.963300 27 C 6.421232 3.621635 2.346179 2.648334 3.584348 28 C 7.578740 4.072838 1.343281 4.034020 4.583087 29 C 7.804596 3.615696 2.348859 4.944864 5.055298 30 C 6.872507 2.344491 3.607095 4.793503 4.633241 31 C 5.553944 1.353893 4.062415 3.678002 3.623012 32 H 8.079768 6.870917 6.603878 4.735040 3.122597 33 H 6.758167 3.345933 4.864511 4.245122 2.134641 34 H 4.180732 4.770053 5.748662 0.974136 3.189035 35 H 2.834199 2.246368 6.203345 3.357795 4.122319 36 H 2.453427 7.160218 10.638700 6.087481 6.880960 37 H 4.418508 8.631495 11.413500 6.623116 7.302141 38 H 6.772494 10.726420 12.766777 8.036575 8.807079 39 H 7.120677 9.725585 9.904626 5.847741 7.456063 40 H 4.917816 7.343635 8.085685 3.669420 5.607789 41 H 6.586251 4.512147 2.586348 2.260510 3.711203 42 H 8.836646 4.506397 2.587854 5.987608 6.017516 43 H 7.295001 2.556262 4.508154 5.759690 5.364516 44 H 4.121824 2.295663 6.130029 3.359077 2.078866 45 H 3.553789 3.835865 6.739066 2.710016 2.046930 46 H 4.194749 4.668842 5.546302 2.580024 5.132734 47 H 3.458016 4.398954 6.598761 3.917797 5.940342 48 H 4.605409 3.524250 4.887364 3.306919 5.219461 6 7 8 9 10 6 N 0.000000 7 N 2.259499 0.000000 8 N 4.462730 6.426613 0.000000 9 N 9.192542 11.302349 7.629629 0.000000 10 C 1.319497 1.359456 5.749859 9.992830 0.000000 11 C 2.201961 1.320060 5.649386 11.346938 2.088021 12 C 2.433849 3.601901 3.340177 9.992632 3.473107 13 C 3.281435 4.360918 2.968307 10.015316 4.254264 14 C 4.612296 5.854851 2.479146 10.052078 5.708553 15 C 5.707269 6.850085 3.173703 10.366245 6.719447 16 C 4.743183 6.425375 1.301290 8.886442 6.002086 17 C 6.104146 8.084810 2.307737 7.753742 7.421691 18 C 5.294021 7.395942 1.381192 6.860752 6.601025 19 C 8.267068 10.429880 6.489476 1.157752 9.150155 20 C 5.672932 7.899868 2.466630 5.386569 6.905087 21 C 6.594107 8.840282 3.730886 4.831748 7.791009 22 C 7.310062 9.564360 4.876668 3.509145 8.404337 23 C 7.212443 9.432905 5.083458 2.596229 8.212034 24 C 6.379098 8.555642 4.251952 3.508320 7.373028 25 C 5.552385 7.745918 2.870671 4.832293 6.674193 26 C 3.972938 4.256979 4.434550 11.373832 4.569055 27 C 4.314723 4.302982 5.219527 11.591429 4.639684 28 C 5.380288 4.834866 6.568265 12.921130 5.456141 29 C 6.074289 5.300970 7.225259 13.981882 6.139260 30 C 5.836611 5.259348 6.683649 13.809798 6.084965 31 C 4.853281 4.755583 5.346959 12.567837 5.348089 32 H 2.099327 2.151564 6.380822 9.721945 1.080640 33 H 3.230279 2.150067 6.125354 12.279058 3.149195 34 H 3.190116 4.948724 1.988784 8.182285 4.309111 35 H 5.105803 6.102524 3.320370 10.943273 6.141043 36 H 6.985090 8.989540 3.350320 7.705784 8.292374 37 H 6.971259 9.167939 4.066857 5.638407 8.194145 38 H 8.147132 10.384792 5.835868 3.488096 9.214037 39 H 6.624538 8.693579 4.895156 3.486706 7.495291 40 H 5.124471 7.210550 2.522631 5.648007 6.216271 41 H 4.110395 4.376741 4.989407 10.817840 4.442507 42 H 7.011027 6.007896 8.300645 14.992873 6.947621 43 H 6.633973 5.941146 7.430181 14.700183 6.860360 44 H 3.262956 3.972191 4.030040 10.894000 4.128071 45 H 2.517820 4.195584 2.722774 9.123072 3.753128 46 H 5.580024 6.863502 2.981279 9.634321 6.578031 47 H 6.621222 7.851596 3.474027 10.547961 7.696244 48 H 6.031217 6.830155 4.177845 11.325781 6.893245 11 12 13 14 15 11 C 0.000000 12 C 2.525807 0.000000 13 C 3.337219 1.549970 0.000000 14 C 4.754609 2.547135 1.559642 0.000000 15 C 5.825347 3.913950 2.550968 1.534694 0.000000 16 C 5.436011 2.959219 2.520119 1.506726 2.482547 17 C 7.229882 4.775651 4.816890 3.913948 4.671605 18 C 6.678649 4.356591 4.271094 3.670873 4.347681 19 C 10.388621 8.921147 8.936411 8.926109 9.270551 20 C 7.396388 5.328553 5.287706 4.938260 5.483893 21 C 8.388695 6.363298 6.525367 6.143887 6.771344 22 C 9.269647 7.439958 7.594436 7.344018 7.888630 23 C 9.262572 7.625742 7.627871 7.539920 7.932253 24 C 8.374834 6.790475 6.605764 6.603483 6.875674 25 C 7.395100 5.595315 5.349087 5.240379 5.563340 26 C 3.203700 2.505532 1.523918 2.531070 3.006735 27 C 3.583127 3.565894 2.536410 3.624777 3.678379 28 C 4.212847 4.695883 3.806544 4.770099 4.686949 29 C 4.519543 5.052121 4.347695 5.121910 5.139068 30 C 4.219054 4.366799 3.843007 4.414439 4.679866 31 C 3.564446 3.090201 2.553929 3.111708 3.642620 32 H 3.131400 4.458842 5.179892 6.614542 7.564942 33 H 1.081534 2.857975 3.534190 4.811289 5.837770 34 H 4.326356 2.635852 1.931100 2.519988 3.089158 35 H 4.879411 2.761427 2.164841 1.093236 2.160415 36 H 8.157851 5.735756 5.876007 4.949742 5.670448 37 H 8.630696 6.513998 6.808983 6.303030 7.044382 38 H 10.111006 8.301104 8.555164 8.275171 8.868642 39 H 8.623223 7.252072 6.953952 7.084798 7.221632 40 H 6.837176 5.111926 4.635258 4.616762 4.788937 41 H 3.890111 3.816485 2.738633 3.876644 3.823947 42 H 5.343030 6.096991 5.430574 6.173876 6.108410 43 H 4.876018 5.043776 4.688059 5.084601 5.396094 44 H 2.738201 1.091371 2.187927 2.811782 4.234584 45 H 3.312425 1.091502 2.179050 2.763886 4.188541 46 H 5.994814 4.196930 2.768142 2.164312 1.091939 47 H 6.785492 4.710953 3.502518 2.170482 1.092166 48 H 5.787330 4.239693 2.812494 2.173143 1.092265 16 17 18 19 20 16 C 0.000000 17 C 2.430419 0.000000 18 C 2.224588 1.366889 0.000000 19 C 7.738261 6.609330 5.703021 0.000000 20 C 3.595831 2.535392 1.474289 4.228822 0.000000 21 C 4.715434 3.025224 2.501814 3.721585 1.400735 22 C 5.972856 4.402948 3.774221 2.455132 2.421037 23 C 6.316179 5.196032 4.264552 1.438480 2.790343 24 C 5.540526 4.938417 3.765009 2.455636 2.420848 25 C 4.156321 3.757855 2.487105 3.723056 1.400092 26 C 3.861944 6.240760 5.761418 10.321911 6.779384 27 C 4.888348 7.257252 6.589902 10.603394 7.422659 28 C 6.138427 8.541883 7.939824 11.951574 8.804184 29 C 6.575798 8.977397 8.563358 12.972801 9.576677 30 C 5.854951 8.181968 7.948107 12.751254 9.092929 31 C 4.506861 6.817110 6.586416 11.489939 7.751688 32 H 6.796249 8.045096 7.132912 8.973040 7.229265 33 H 5.691682 7.610190 7.200103 11.289454 8.069901 34 H 2.500927 4.259082 3.240693 7.129535 3.837387 35 H 2.120593 4.258132 4.327736 9.803588 5.702472 36 H 3.489120 1.079795 2.209280 6.600820 2.935762 37 H 4.816666 2.736476 2.724038 4.589022 2.160249 38 H 6.861711 5.069868 4.649738 2.672530 3.405734 39 H 6.186413 5.878550 4.636505 2.673457 3.405558 40 H 3.776951 4.025634 2.685263 4.598671 2.150146 41 H 4.926992 7.185864 6.343074 9.873549 6.991040 42 H 7.641024 10.043926 9.641558 13.998552 10.650360 43 H 6.488199 8.721720 8.630955 13.623580 9.849552 44 H 3.348592 5.086804 4.945066 9.805847 6.059865 45 H 2.572804 3.937896 3.505964 8.039717 4.422414 46 H 2.756911 4.787038 4.180753 8.575520 5.081730 47 H 2.693399 4.482899 4.397372 9.443539 5.589091 48 H 3.436955 5.705748 5.402516 10.246214 6.529484 21 22 23 24 25 21 C 0.000000 22 C 1.385968 0.000000 23 C 2.407138 1.399689 0.000000 24 C 2.790573 2.428000 1.398830 0.000000 25 C 2.416442 2.791380 2.407742 1.387071 0.000000 26 C 8.040094 9.088366 9.050491 7.956710 6.741724 27 C 8.744271 9.662807 9.428858 8.221430 7.128381 28 C 10.126024 11.048807 10.797759 9.572432 8.499637 29 C 10.857017 11.878609 11.756569 10.590094 9.437557 30 C 10.304778 11.423272 11.462394 10.392340 9.154753 31 C 8.941211 10.080584 10.174878 9.153431 7.886774 32 H 8.033432 8.480682 8.177839 7.383129 6.874050 33 H 9.084672 10.053577 10.110592 9.211388 8.149341 34 H 5.162805 6.047232 5.876117 4.757538 3.576471 35 H 6.795141 8.067128 8.394128 7.546445 6.170551 36 H 2.926028 4.245827 5.260386 5.277466 4.281213 37 H 1.084755 2.136181 3.387102 3.875099 3.402912 38 H 2.149814 1.084013 2.155879 3.408275 3.875345 39 H 3.874647 3.408411 2.155015 1.084103 2.150724 40 H 3.396820 3.875180 3.392581 2.145763 1.083836 41 H 8.334396 9.138519 8.770727 7.507799 6.515643 42 H 11.936473 12.948604 12.800696 11.615015 10.482563 43 H 11.010724 12.181124 12.306227 11.285755 10.016389 44 H 7.007581 8.164818 8.480416 7.721124 6.488838 45 H 5.360094 6.448064 6.729295 6.013432 4.832650 46 H 6.436701 7.425804 7.300022 6.147218 4.913713 47 H 6.785219 7.942580 8.090431 7.128558 5.814267 48 H 7.831799 8.935902 8.930653 7.822684 6.538619 26 27 28 29 30 26 C 0.000000 27 C 1.394238 0.000000 28 C 2.403553 1.386399 0.000000 29 C 2.824161 2.432310 1.385463 0.000000 30 C 2.444148 2.791727 2.382384 1.391359 0.000000 31 C 1.394846 2.381662 2.719154 2.393261 1.384692 32 H 5.537814 5.465844 6.250817 7.025047 7.081161 33 H 3.038447 3.521553 3.888960 3.873688 3.429673 34 H 3.200350 3.616525 5.002520 5.884161 5.639608 35 H 2.742570 4.023023 4.970876 5.022243 4.065711 36 H 7.292714 8.331708 9.609799 10.012127 9.170585 37 H 8.328069 9.170807 10.534200 11.148836 10.472925 38 H 10.062530 10.682066 12.068108 12.866202 12.364072 39 H 8.193180 8.275815 9.579236 10.691629 10.634085 40 H 5.931367 6.201897 7.554149 8.544710 8.355401 41 H 2.150589 1.082279 2.147080 3.405930 3.873847 42 H 3.907107 3.405551 2.144868 1.083254 2.166167 43 H 3.409933 3.874715 3.381033 2.166695 1.083618 44 H 2.741578 3.983606 4.909775 4.961576 4.028813 45 H 3.456836 4.470367 5.687077 6.111994 5.415732 46 H 3.345621 3.694739 4.800958 5.515907 5.288039 47 H 4.008659 4.734623 5.661004 5.993297 5.436955 48 H 2.668699 3.182848 3.943551 4.283650 3.911111 31 32 33 34 35 31 C 0.000000 32 H 6.384764 0.000000 33 H 2.975209 4.164099 0.000000 34 H 4.435309 4.937025 4.905752 0.000000 35 H 2.795656 7.122681 4.725184 3.522903 0.000000 36 H 7.810050 8.871543 8.540367 5.299674 5.201223 37 H 9.091210 8.507515 9.256004 5.693139 6.800339 38 H 11.007970 9.252668 10.896173 7.071854 8.935598 39 H 9.467450 7.408290 9.491092 5.035291 8.090637 40 H 7.143411 6.474734 7.558121 2.782279 5.630681 41 H 3.371821 5.120898 4.105664 3.184503 4.517605 42 H 3.388367 7.784408 4.635494 6.936974 6.029316 43 H 2.134318 7.876418 3.948868 6.557481 4.533268 44 H 2.794823 5.164047 2.698297 3.625284 2.580421 45 H 4.097743 4.600895 3.800661 2.518861 3.090837 46 H 4.285952 7.312950 6.169487 2.642729 3.062874 47 H 4.442396 8.541369 6.760154 3.911800 2.516881 48 H 3.110679 7.777170 5.644542 3.741183 2.483711 36 37 38 39 40 36 H 0.000000 37 H 2.308512 0.000000 38 H 4.710954 2.465217 0.000000 39 H 6.291495 4.959136 4.300512 0.000000 40 H 4.750414 4.297093 4.959162 2.480029 0.000000 41 H 8.262899 8.873758 10.180959 7.457166 5.540949 42 H 11.074034 12.231888 13.940452 11.677773 9.570535 43 H 9.658571 11.092896 13.088427 11.582007 9.261842 44 H 5.977196 7.010340 8.968571 8.246746 6.059029 45 H 4.847484 5.473990 7.271261 6.582454 4.521246 46 H 5.797720 6.868125 8.452112 6.378589 4.031852 47 H 5.373059 6.968038 8.874311 7.549585 5.152506 48 H 6.702222 8.107034 9.926436 8.092093 5.698627 41 42 43 44 45 41 H 0.000000 42 H 4.286746 0.000000 43 H 4.956950 2.529604 0.000000 44 H 4.477557 5.958690 4.501292 0.000000 45 H 4.551201 7.167222 6.064554 1.778798 0.000000 46 H 3.525637 6.479106 6.124192 4.754481 4.377655 47 H 4.901216 6.914252 6.020653 4.917478 4.847820 48 H 3.525239 5.186445 4.620750 4.440884 4.751647 46 47 48 46 H 0.000000 47 H 1.776724 0.000000 48 H 1.775804 1.773004 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359622 0.0723771 0.0649991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9528189537 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.009541 0.002286 -0.002324 Rot= 1.000000 -0.000060 -0.000094 0.000216 Ang= -0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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 3.33D-15 for 554. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2982 2516. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 554. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2945 2740. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005101 A.U. after 9 cycles NFock= 9 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 0.000064086 0.000124576 0.000131427 2 9 0.000024007 0.000029966 -0.000004822 3 9 -0.000030347 0.000014233 0.000031932 4 8 -0.000014744 -0.000001151 0.000096377 5 7 0.000003118 -0.000041197 0.000021371 6 7 0.000017083 0.000049510 -0.000121049 7 7 -0.000039278 -0.000046678 0.000010034 8 7 0.000173128 0.000005379 -0.000081833 9 7 0.000043401 0.000058713 0.000158680 10 6 0.000150705 0.000022273 0.000156177 11 6 0.000001257 0.000085041 -0.000093795 12 6 -0.000078291 0.000168684 0.000044457 13 6 0.000109129 -0.000123757 0.000073936 14 6 -0.000122495 -0.000063322 -0.000000958 15 6 0.000016304 0.000008644 -0.000046887 16 6 -0.000075774 -0.000072712 -0.000021831 17 6 -0.000074907 -0.000102678 0.000013767 18 6 -0.000044988 0.000122103 -0.000033363 19 6 -0.000070922 -0.000114558 -0.000335710 20 6 -0.000069699 0.000035802 -0.000014847 21 6 -0.000051850 0.000004621 0.000171992 22 6 -0.000146068 0.000071946 0.000057131 23 6 0.000044607 0.000051774 0.000121310 24 6 0.000071131 -0.000004450 -0.000115274 25 6 0.000158965 -0.000073142 -0.000044840 26 6 -0.000000093 0.000013118 -0.000012334 27 6 -0.000028471 0.000015692 0.000008011 28 6 0.000124092 -0.000046398 -0.000106000 29 6 -0.000088101 0.000052263 0.000075112 30 6 -0.000006116 0.000023899 -0.000026654 31 6 -0.000012298 -0.000084400 -0.000063050 32 1 0.000009125 -0.000003761 0.000014649 33 1 -0.000023390 -0.000019284 0.000016891 34 1 -0.000052576 0.000031834 -0.000093378 35 1 0.000032225 -0.000097365 0.000003869 36 1 -0.000024091 -0.000027063 0.000015024 37 1 0.000011673 -0.000023816 0.000015772 38 1 -0.000039055 0.000013466 0.000010206 39 1 0.000022192 -0.000001483 -0.000039169 40 1 0.000023183 -0.000015778 0.000010168 41 1 -0.000006814 -0.000010916 0.000006147 42 1 0.000007039 0.000003127 -0.000017080 43 1 0.000002263 0.000001169 -0.000001012 44 1 -0.000015064 -0.000056953 0.000076358 45 1 -0.000039784 -0.000014942 -0.000040453 46 1 0.000003341 -0.000005668 0.000011892 47 1 0.000042070 0.000038215 -0.000004440 48 1 0.000001091 0.000005422 -0.000033914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000335710 RMS 0.000070674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000236679 RMS 0.000049363 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= -1.10D-05 DEPred=-1.26D-05 R= 8.76D-01 TightC=F SS= 1.41D+00 RLast= 2.84D-02 DXNew= 7.1352D-01 8.5153D-02 Trust test= 8.76D-01 RLast= 2.84D-02 DXMaxT set to 4.24D-01 ITU= 1 0 1 1 -1 1 0 Eigenvalues --- 0.00265 0.00295 0.00432 0.00736 0.00896 Eigenvalues --- 0.01098 0.01107 0.01245 0.01481 0.01563 Eigenvalues --- 0.01641 0.01704 0.01793 0.01845 0.01934 Eigenvalues --- 0.02096 0.02104 0.02151 0.02157 0.02186 Eigenvalues --- 0.02186 0.02198 0.02206 0.02209 0.02212 Eigenvalues --- 0.02216 0.02233 0.02242 0.02250 0.02258 Eigenvalues --- 0.02265 0.02269 0.02364 0.02454 0.02462 Eigenvalues --- 0.02531 0.02829 0.03244 0.04445 0.04705 Eigenvalues --- 0.04973 0.05413 0.05468 0.05600 0.05661 Eigenvalues --- 0.05863 0.07005 0.07916 0.09385 0.12678 Eigenvalues --- 0.15662 0.15953 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16015 0.16064 0.16292 0.17623 Eigenvalues --- 0.18541 0.19178 0.20580 0.21987 0.22038 Eigenvalues --- 0.22380 0.22868 0.23395 0.23543 0.23723 Eigenvalues --- 0.24105 0.24274 0.24551 0.24891 0.24992 Eigenvalues --- 0.24997 0.24999 0.25071 0.25145 0.25691 Eigenvalues --- 0.26868 0.28316 0.29019 0.29316 0.30203 Eigenvalues --- 0.30735 0.32219 0.33235 0.34498 0.34535 Eigenvalues --- 0.34566 0.34647 0.34770 0.34990 0.35258 Eigenvalues --- 0.35379 0.35492 0.35496 0.35530 0.35549 Eigenvalues --- 0.35604 0.35712 0.35783 0.36042 0.36169 Eigenvalues --- 0.38048 0.38965 0.39906 0.41900 0.42546 Eigenvalues --- 0.43138 0.43229 0.44230 0.45769 0.46707 Eigenvalues --- 0.46717 0.46818 0.46876 0.47054 0.47373 Eigenvalues --- 0.47782 0.48092 0.48494 0.49994 0.52492 Eigenvalues --- 0.52804 0.53725 0.54190 0.56296 0.59891 Eigenvalues --- 0.64271 0.64969 1.29640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-6.90038272D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19944 -0.05264 0.10776 -0.10710 -0.06645 RFO-DIIS coefs: -0.08489 0.00387 Iteration 1 RMS(Cart)= 0.00444851 RMS(Int)= 0.00000739 Iteration 2 RMS(Cart)= 0.00001121 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27845 0.00005 -0.00036 0.00027 -0.00009 3.27836 R2 3.24521 -0.00005 0.00021 -0.00020 0.00001 3.24522 R3 2.55849 -0.00001 0.00022 -0.00009 0.00013 2.55862 R4 2.53843 -0.00004 -0.00030 -0.00000 -0.00030 2.53813 R5 2.65496 -0.00007 -0.00028 -0.00014 -0.00042 2.65454 R6 1.84085 -0.00009 0.00011 -0.00019 -0.00009 1.84076 R7 2.54748 0.00005 -0.00036 0.00040 0.00004 2.54752 R8 2.54259 0.00006 0.00029 -0.00015 0.00015 2.54274 R9 2.73830 0.00013 -0.00054 0.00047 -0.00006 2.73823 R10 2.49349 -0.00000 0.00003 0.00001 0.00004 2.49353 R11 2.56900 0.00005 -0.00015 0.00011 -0.00005 2.56895 R12 2.49455 0.00007 -0.00054 0.00051 -0.00003 2.49452 R13 2.45908 0.00002 0.00000 0.00003 0.00003 2.45911 R14 2.61008 0.00005 -0.00019 0.00020 0.00000 2.61008 R15 2.18783 0.00010 -0.00012 0.00011 -0.00002 2.18782 R16 2.04211 0.00002 -0.00011 0.00015 0.00004 2.04215 R17 2.04380 -0.00001 0.00001 0.00000 0.00002 2.04382 R18 2.92902 0.00015 -0.00043 0.00067 0.00024 2.92926 R19 2.06239 -0.00004 0.00025 -0.00022 0.00004 2.06243 R20 2.06264 -0.00003 0.00016 -0.00013 0.00003 2.06267 R21 2.94730 0.00005 -0.00004 0.00023 0.00018 2.94748 R22 2.87979 0.00011 -0.00026 0.00049 0.00023 2.88002 R23 2.90015 0.00000 0.00005 -0.00002 0.00002 2.90018 R24 2.84730 0.00001 -0.00017 0.00024 0.00008 2.84738 R25 2.06592 -0.00008 0.00014 -0.00022 -0.00008 2.06583 R26 2.06347 0.00001 0.00000 0.00002 0.00002 2.06349 R27 2.06389 -0.00006 0.00013 -0.00020 -0.00007 2.06383 R28 2.06408 0.00003 -0.00007 0.00013 0.00006 2.06414 R29 2.58305 0.00003 -0.00001 0.00003 0.00002 2.58306 R30 2.04052 0.00003 -0.00010 0.00013 0.00003 2.04055 R31 2.78600 -0.00001 0.00001 -0.00007 -0.00006 2.78595 R32 2.71833 -0.00011 0.00026 -0.00034 -0.00008 2.71825 R33 2.64701 0.00014 -0.00031 0.00041 0.00009 2.64710 R34 2.64579 0.00018 -0.00040 0.00053 0.00012 2.64591 R35 2.61910 -0.00008 0.00007 -0.00022 -0.00015 2.61895 R36 2.04989 -0.00001 0.00006 -0.00004 0.00002 2.04991 R37 2.64503 0.00019 -0.00033 0.00052 0.00019 2.64522 R38 2.04849 0.00002 -0.00002 0.00006 0.00005 2.04853 R39 2.64341 0.00010 -0.00023 0.00029 0.00006 2.64346 R40 2.62118 -0.00009 0.00013 -0.00026 -0.00013 2.62106 R41 2.04866 0.00003 -0.00005 0.00012 0.00007 2.04873 R42 2.04815 -0.00001 0.00002 -0.00001 0.00000 2.04815 R43 2.63473 0.00002 -0.00017 0.00012 -0.00005 2.63468 R44 2.63588 0.00002 0.00004 0.00000 0.00005 2.63592 R45 2.61991 0.00006 -0.00001 0.00016 0.00015 2.62006 R46 2.04521 0.00000 0.00001 -0.00001 -0.00001 2.04520 R47 2.61815 0.00006 -0.00012 0.00016 0.00004 2.61819 R48 2.62929 -0.00004 0.00012 -0.00012 0.00000 2.62929 R49 2.04705 0.00002 -0.00005 0.00007 0.00001 2.04707 R50 2.61669 0.00000 -0.00009 0.00002 -0.00008 2.61661 R51 2.04774 -0.00000 0.00002 -0.00001 0.00001 2.04776 A1 1.56208 0.00004 -0.00012 0.00030 0.00018 1.56226 A2 1.86982 -0.00010 0.00088 -0.00112 -0.00023 1.86958 A3 1.91409 -0.00006 0.00039 -0.00075 -0.00036 1.91373 A4 2.11019 -0.00001 0.00007 0.00039 0.00046 2.11064 A5 2.25667 0.00007 -0.00037 0.00037 0.00000 2.25667 A6 1.79002 0.00013 -0.00094 0.00156 0.00062 1.79064 A7 1.78677 0.00008 -0.00067 0.00118 0.00051 1.78728 A8 1.95512 -0.00009 0.00031 -0.00033 -0.00001 1.95510 A9 2.00712 -0.00012 0.00105 -0.00173 -0.00068 2.00644 A10 2.12397 0.00005 -0.00056 0.00085 0.00029 2.12427 A11 2.15207 0.00007 -0.00049 0.00088 0.00039 2.15246 A12 1.92675 -0.00003 0.00017 -0.00027 -0.00010 1.92665 A13 2.14330 -0.00002 0.00028 -0.00032 -0.00004 2.14326 A14 2.21311 0.00005 -0.00044 0.00059 0.00014 2.21325 A15 1.94502 0.00002 0.00032 -0.00005 0.00027 1.94528 A16 1.90278 0.00003 -0.00033 0.00071 0.00038 1.90316 A17 1.85891 0.00001 -0.00021 0.00022 0.00001 1.85892 A18 1.93134 0.00001 -0.00024 0.00023 -0.00001 1.93133 A19 1.91899 -0.00005 -0.00006 -0.00039 -0.00045 1.91854 A20 1.90507 -0.00003 0.00053 -0.00074 -0.00021 1.90487 A21 1.91383 -0.00001 -0.00010 0.00005 -0.00005 1.91378 A22 1.93171 -0.00004 0.00067 -0.00051 0.00015 1.93186 A23 1.86636 0.00002 -0.00038 0.00033 -0.00005 1.86631 A24 1.91973 0.00001 0.00013 -0.00004 0.00008 1.91982 A25 1.90576 0.00003 -0.00007 0.00028 0.00021 1.90597 A26 1.92562 -0.00001 -0.00026 -0.00009 -0.00035 1.92527 A27 1.93823 -0.00004 0.00014 -0.00043 -0.00029 1.93795 A28 1.92912 -0.00012 0.00052 -0.00044 0.00008 1.92920 A29 1.88653 0.00007 -0.00040 0.00026 -0.00014 1.88639 A30 1.90971 0.00013 -0.00059 0.00081 0.00022 1.90992 A31 1.91013 -0.00004 0.00027 -0.00028 -0.00001 1.91012 A32 1.88927 0.00000 0.00007 0.00008 0.00015 1.88942 A33 1.91679 -0.00001 -0.00022 -0.00006 -0.00028 1.91651 A34 1.92505 -0.00002 0.00032 -0.00021 0.00011 1.92516 A35 1.92863 0.00001 0.00003 0.00012 0.00015 1.92877 A36 1.90022 0.00001 -0.00004 0.00003 -0.00002 1.90020 A37 1.89864 0.00000 -0.00023 0.00015 -0.00008 1.89856 A38 1.89396 0.00000 0.00015 -0.00003 0.00012 1.89408 A39 1.98757 0.00002 -0.00001 -0.00009 -0.00010 1.98746 A40 2.13426 0.00011 0.00043 0.00026 0.00068 2.13494 A41 2.16107 -0.00012 -0.00042 -0.00011 -0.00054 2.16053 A42 1.92626 -0.00006 0.00021 -0.00044 -0.00023 1.92604 A43 2.11002 0.00003 -0.00011 0.00021 0.00010 2.11012 A44 2.24663 0.00004 -0.00010 0.00025 0.00015 2.24678 A45 1.99368 0.00010 -0.00039 0.00055 0.00016 1.99383 A46 2.08500 -0.00005 0.00016 -0.00027 -0.00011 2.08489 A47 2.20443 -0.00004 0.00023 -0.00028 -0.00005 2.20438 A48 2.11080 -0.00001 0.00010 -0.00013 -0.00003 2.11077 A49 2.09098 -0.00005 0.00015 -0.00022 -0.00007 2.09090 A50 2.08141 0.00006 -0.00025 0.00035 0.00010 2.08151 A51 2.10546 -0.00005 0.00017 -0.00025 -0.00008 2.10538 A52 2.09762 0.00005 -0.00027 0.00035 0.00008 2.09769 A53 2.07995 -0.00000 0.00010 -0.00009 0.00000 2.07996 A54 2.08678 -0.00004 0.00023 -0.00022 0.00001 2.08679 A55 2.10337 -0.00002 0.00023 -0.00025 -0.00001 2.10336 A56 2.09299 0.00006 -0.00046 0.00047 0.00000 2.09300 A57 2.09036 0.00001 0.00021 -0.00010 0.00010 2.09046 A58 2.09210 -0.00010 0.00032 -0.00044 -0.00012 2.09198 A59 2.10072 0.00009 -0.00053 0.00054 0.00002 2.10074 A60 2.08734 -0.00006 0.00039 -0.00039 0.00000 2.08735 A61 2.09273 0.00006 -0.00047 0.00048 0.00000 2.09273 A62 2.10311 0.00000 0.00008 -0.00009 -0.00001 2.10310 A63 2.10461 -0.00001 -0.00001 -0.00004 -0.00006 2.10455 A64 2.08328 0.00003 -0.00021 0.00029 0.00008 2.08336 A65 2.09527 -0.00003 0.00022 -0.00025 -0.00002 2.09524 A66 2.10597 0.00002 -0.00036 0.00034 -0.00002 2.10594 A67 2.12980 0.00002 0.00014 -0.00008 0.00006 2.12986 A68 2.04695 -0.00004 0.00020 -0.00023 -0.00003 2.04693 A69 2.08787 0.00002 -0.00007 0.00014 0.00007 2.08794 A70 2.09472 -0.00002 -0.00010 -0.00011 -0.00021 2.09451 A71 2.10058 -0.00000 0.00017 -0.00003 0.00014 2.10072 A72 2.06846 0.00001 0.00008 0.00004 0.00012 2.06858 A73 2.07347 0.00003 -0.00009 0.00012 0.00003 2.07350 A74 2.14125 -0.00004 0.00001 -0.00016 -0.00015 2.14110 A75 2.06254 0.00003 -0.00001 0.00010 0.00010 2.06264 A76 2.09697 -0.00002 -0.00008 -0.00008 -0.00016 2.09682 A77 2.12367 -0.00001 0.00009 -0.00003 0.00006 2.12373 A78 2.07883 -0.00001 0.00006 -0.00009 -0.00003 2.07881 A79 2.12404 0.00000 0.00009 0.00000 0.00009 2.12414 A80 2.08031 0.00001 -0.00016 0.00009 -0.00007 2.08024 A81 2.07894 -0.00001 0.00020 -0.00017 0.00003 2.07898 A82 2.05526 -0.00004 -0.00001 -0.00007 -0.00008 2.05518 A83 2.14892 0.00004 -0.00019 0.00023 0.00004 2.14896 A84 3.14377 -0.00024 0.00109 -0.00976 -0.00867 3.13510 A85 3.14474 -0.00016 0.00001 -0.00531 -0.00530 3.13945 D1 0.00128 -0.00007 -0.00006 -0.00151 -0.00157 -0.00028 D2 3.11794 -0.00002 -0.00084 0.00108 0.00024 3.11818 D3 0.00574 0.00007 0.00006 0.00159 0.00164 0.00739 D4 -3.11295 0.00003 0.00016 0.00074 0.00090 -3.11205 D5 1.21452 0.00001 0.00362 -0.00015 0.00347 1.21799 D6 -0.90647 0.00002 0.00310 0.00020 0.00330 -0.90317 D7 -3.00446 0.00004 0.00326 0.00041 0.00367 -3.00078 D8 0.00635 0.00002 0.00003 0.00013 0.00016 0.00651 D9 3.08249 0.00003 0.00132 0.00035 0.00167 3.08416 D10 -0.00796 -0.00001 -0.00006 0.00005 -0.00001 -0.00798 D11 3.14146 -0.00000 -0.00087 0.00037 -0.00050 3.14096 D12 -3.07697 -0.00002 -0.00152 -0.00019 -0.00171 -3.07868 D13 0.07245 -0.00001 -0.00233 0.00014 -0.00219 0.07026 D14 -1.57535 0.00003 -0.00024 -0.00021 -0.00045 -1.57580 D15 2.57100 -0.00002 0.00008 -0.00096 -0.00088 2.57013 D16 0.51756 -0.00001 -0.00026 -0.00058 -0.00084 0.51673 D17 1.48657 0.00003 0.00137 0.00001 0.00137 1.48795 D18 -0.65026 -0.00001 0.00168 -0.00074 0.00095 -0.64931 D19 -2.70370 -0.00001 0.00135 -0.00036 0.00099 -2.70271 D20 -0.00291 -0.00003 0.00000 -0.00027 -0.00026 -0.00317 D21 3.13159 -0.00000 0.00011 -0.00013 -0.00003 3.13157 D22 -0.00165 0.00002 -0.00004 0.00029 0.00025 -0.00139 D23 -3.13602 -0.00000 -0.00014 0.00015 0.00001 -3.13601 D24 0.00567 -0.00000 0.00006 -0.00019 -0.00013 0.00554 D25 3.13905 -0.00001 0.00091 -0.00054 0.00037 3.13942 D26 -0.00794 0.00005 0.00004 0.00098 0.00103 -0.00691 D27 -3.12415 -0.00001 0.00083 -0.00166 -0.00083 -3.12498 D28 0.01267 0.00001 -0.00000 0.00030 0.00030 0.01296 D29 -3.14151 -0.00001 0.00000 -0.00041 -0.00041 3.14126 D30 0.94190 -0.00000 -0.00328 0.00125 -0.00202 0.93988 D31 3.07007 -0.00005 -0.00243 0.00062 -0.00181 3.06826 D32 -1.09769 -0.00004 -0.00272 0.00066 -0.00206 -1.09975 D33 3.06223 0.00006 -0.00365 0.00228 -0.00137 3.06086 D34 -1.09279 0.00001 -0.00281 0.00165 -0.00115 -1.09395 D35 1.02263 0.00002 -0.00309 0.00169 -0.00140 1.02123 D36 -1.11513 0.00001 -0.00318 0.00126 -0.00192 -1.11705 D37 1.01303 -0.00004 -0.00233 0.00063 -0.00171 1.01132 D38 3.12846 -0.00003 -0.00262 0.00066 -0.00196 3.12650 D39 -1.00878 -0.00004 0.00141 -0.00071 0.00070 -1.00808 D40 1.11420 0.00002 0.00110 -0.00028 0.00083 1.11503 D41 -3.10428 -0.00001 0.00124 -0.00027 0.00097 -3.10331 D42 -3.12628 -0.00001 0.00102 -0.00042 0.00060 -3.12568 D43 -1.00330 0.00005 0.00072 0.00002 0.00074 -1.00256 D44 1.06140 0.00002 0.00086 0.00002 0.00088 1.06228 D45 1.05342 -0.00004 0.00120 -0.00068 0.00052 1.05393 D46 -3.10679 0.00001 0.00089 -0.00024 0.00065 -3.10614 D47 -1.04208 -0.00001 0.00103 -0.00024 0.00079 -1.04129 D48 -0.02479 -0.00001 0.00215 -0.00006 0.00209 -0.02270 D49 -3.13280 -0.00001 0.00306 -0.00117 0.00190 -3.13090 D50 2.04467 0.00001 0.00178 0.00034 0.00212 2.04680 D51 -1.06333 -0.00000 0.00269 -0.00076 0.00192 -1.06141 D52 -2.12667 0.00003 0.00173 0.00041 0.00214 -2.12453 D53 1.04851 0.00002 0.00264 -0.00069 0.00194 1.05045 D54 1.01068 -0.00003 -0.00170 0.00107 -0.00063 1.01005 D55 3.10504 -0.00004 -0.00169 0.00094 -0.00076 3.10429 D56 -1.08399 -0.00004 -0.00128 0.00084 -0.00044 -1.08443 D57 -1.12361 0.00006 -0.00204 0.00135 -0.00068 -1.12430 D58 0.97075 0.00005 -0.00203 0.00122 -0.00081 0.96994 D59 3.06490 0.00005 -0.00162 0.00113 -0.00049 3.06441 D60 3.09209 0.00000 -0.00193 0.00094 -0.00099 3.09111 D61 -1.09673 -0.00001 -0.00193 0.00081 -0.00112 -1.09784 D62 0.99742 -0.00001 -0.00152 0.00072 -0.00080 0.99663 D63 2.37266 -0.00003 -0.00307 -0.00405 -0.00712 2.36554 D64 -0.79638 0.00002 -0.00392 -0.00120 -0.00512 -0.80150 D65 -1.77079 -0.00007 -0.00295 -0.00433 -0.00728 -1.77807 D66 1.34335 -0.00002 -0.00380 -0.00148 -0.00529 1.33807 D67 0.30963 -0.00005 -0.00292 -0.00416 -0.00708 0.30254 D68 -2.85942 0.00001 -0.00377 -0.00131 -0.00509 -2.86450 D69 -0.01148 -0.00006 -0.00004 -0.00142 -0.00146 -0.01294 D70 -3.13947 -0.00004 -0.00005 -0.00065 -0.00070 -3.14016 D71 3.10493 -0.00002 -0.00015 -0.00049 -0.00064 3.10429 D72 -0.02306 0.00001 -0.00016 0.00028 0.00012 -0.02294 D73 2.85436 0.00002 0.00071 0.00078 0.00149 2.85585 D74 -0.28864 0.00002 0.00069 0.00069 0.00138 -0.28726 D75 -0.30148 -0.00000 0.00071 -0.00002 0.00069 -0.30079 D76 2.83870 -0.00001 0.00069 -0.00011 0.00058 2.83929 D77 3.12834 -0.00000 0.00004 -0.00016 -0.00013 3.12821 D78 -0.03258 0.00000 -0.00033 0.00027 -0.00006 -0.03265 D79 -0.01186 -0.00000 0.00005 -0.00007 -0.00002 -0.01187 D80 3.11041 0.00001 -0.00031 0.00036 0.00005 3.11045 D81 -3.13168 0.00000 0.00003 0.00005 0.00007 -3.13161 D82 0.00235 -0.00000 0.00014 -0.00009 0.00005 0.00239 D83 0.00853 -0.00000 0.00001 -0.00004 -0.00004 0.00849 D84 -3.14063 -0.00000 0.00012 -0.00018 -0.00006 -3.14069 D85 0.00694 -0.00000 -0.00010 0.00007 -0.00003 0.00692 D86 3.13891 0.00001 -0.00019 0.00032 0.00013 3.13904 D87 -3.11551 -0.00001 0.00027 -0.00036 -0.00009 -3.11560 D88 0.01645 -0.00000 0.00018 -0.00011 0.00007 0.01652 D89 3.13897 0.00001 0.00004 0.00034 0.00038 3.13934 D90 0.00138 0.00000 0.00009 0.00003 0.00012 0.00150 D91 0.00695 0.00000 0.00013 0.00009 0.00022 0.00717 D92 -3.13064 -0.00000 0.00017 -0.00021 -0.00004 -3.13068 D93 3.14095 -0.00001 0.00002 -0.00045 -0.00043 3.14052 D94 0.00254 -0.00001 -0.00015 -0.00014 -0.00029 0.00225 D95 -0.00465 -0.00000 -0.00002 -0.00015 -0.00017 -0.00482 D96 3.14013 0.00000 -0.00020 0.00016 -0.00003 3.14010 D97 -0.00036 0.00000 -0.00002 0.00015 0.00013 -0.00024 D98 -3.13434 0.00000 -0.00014 0.00029 0.00015 -3.13419 D99 3.13802 -0.00000 0.00015 -0.00016 -0.00001 3.13801 D100 0.00404 -0.00000 0.00004 -0.00002 0.00001 0.00405 D101 -3.10985 0.00000 0.00010 -0.00017 -0.00007 -3.10992 D102 0.02560 0.00001 -0.00013 -0.00007 -0.00020 0.02540 D103 -0.00030 0.00001 -0.00076 0.00088 0.00012 -0.00018 D104 3.13515 0.00001 -0.00100 0.00099 -0.00001 3.13514 D105 -0.02143 0.00002 0.00004 0.00080 0.00084 -0.02059 D106 3.10833 -0.00001 0.00003 -0.00017 -0.00014 3.10819 D107 -3.13052 0.00002 0.00093 -0.00028 0.00065 -3.12987 D108 -0.00076 -0.00002 0.00092 -0.00125 -0.00033 -0.00108 D109 3.14082 -0.00000 0.00035 -0.00042 -0.00007 3.14075 D110 0.00118 0.00000 0.00014 0.00006 0.00020 0.00138 D111 0.00539 -0.00001 0.00058 -0.00052 0.00006 0.00546 D112 -3.13425 0.00000 0.00038 -0.00004 0.00033 -3.13392 D113 -3.14062 -0.00000 0.00018 -0.00022 -0.00004 -3.14067 D114 -0.00007 0.00000 -0.00019 0.00025 0.00006 -0.00001 D115 -0.00099 -0.00001 0.00038 -0.00069 -0.00031 -0.00130 D116 3.13957 -0.00001 0.00002 -0.00023 -0.00021 3.13936 D117 -0.00007 0.00000 -0.00025 0.00035 0.00010 0.00003 D118 3.14046 -0.00000 -0.00032 0.00032 -0.00001 3.14045 D119 -3.14061 -0.00000 0.00012 -0.00012 0.00000 -3.14061 D120 -0.00008 -0.00001 0.00005 -0.00016 -0.00011 -0.00019 D121 3.13086 -0.00002 -0.00042 -0.00033 -0.00075 3.13012 D122 0.00095 0.00001 -0.00041 0.00063 0.00022 0.00117 D123 -0.00969 -0.00002 -0.00035 -0.00029 -0.00064 -0.01033 D124 -3.13961 0.00002 -0.00034 0.00066 0.00032 -3.13928 Item Value Threshold Converged? Maximum Force 0.000237 0.000002 NO RMS Force 0.000049 0.000001 NO Maximum Displacement 0.018137 0.000006 NO RMS Displacement 0.004449 0.000004 NO Predicted change in Energy=-3.377377D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.968542 7.925134 6.654981 2 9 0 -2.015132 10.807288 2.895023 3 9 0 2.338360 9.537816 -0.066331 4 8 0 1.105912 8.407115 4.430812 5 7 0 1.141761 11.160623 5.060378 6 7 0 2.184532 10.886052 5.869446 7 7 0 2.720785 12.535229 4.421770 8 7 0 -0.481935 7.359218 6.491002 9 7 0 3.712537 4.249857 12.055603 10 6 0 3.104416 11.734639 5.451304 11 6 0 1.480656 12.139867 4.202027 12 6 0 -0.082774 10.389628 5.135973 13 6 0 -0.045607 9.171078 4.178601 14 6 0 -1.331238 8.307630 4.364065 15 6 0 -1.308594 7.080779 3.442301 16 6 0 -1.463030 7.856604 5.795691 17 6 0 -2.199672 7.236359 8.027399 18 6 0 -0.877373 7.008104 7.766951 19 6 0 2.941113 4.715545 11.328686 20 6 0 0.107570 6.426134 8.696810 21 6 0 -0.145786 6.372571 10.073451 22 6 0 0.777813 5.809768 10.940001 23 6 0 1.978085 5.298174 10.433021 24 6 0 2.247482 5.354647 9.061509 25 6 0 1.314439 5.916472 8.202694 26 6 0 0.056281 9.666109 2.740802 27 6 0 1.168558 9.356340 1.959320 28 6 0 1.256686 9.849287 0.666433 29 6 0 0.276799 10.650469 0.102962 30 6 0 -0.837617 10.965984 0.873941 31 6 0 -0.925537 10.472080 2.164517 32 1 0 4.082791 11.782258 5.907750 33 1 0 0.799959 12.526235 3.455631 34 1 0 0.984424 7.983567 5.299546 35 1 0 -2.196148 8.930119 4.120131 36 1 0 -2.757896 7.022306 8.926598 37 1 0 -1.063014 6.789040 10.475893 38 1 0 0.580857 5.771430 12.005307 39 1 0 3.180094 4.957422 8.677057 40 1 0 1.512616 5.957802 7.137932 41 1 0 1.959828 8.739105 2.364572 42 1 0 0.388810 11.014931 -0.910978 43 1 0 -1.637355 11.588781 0.490810 44 1 0 -0.927598 11.039030 4.899998 45 1 0 -0.171214 10.048468 6.169028 46 1 0 -0.419002 6.481230 3.646067 47 1 0 -2.195233 6.465239 3.608824 48 1 0 -1.292223 7.389450 2.394654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.832502 0.000000 3 F 8.714355 5.416094 0.000000 4 O 4.666949 4.226155 4.798094 0.000000 5 N 5.468614 3.844421 5.508947 2.824791 0.000000 6 N 5.994854 5.146899 6.088912 3.062387 1.348092 7 N 7.655628 5.267413 5.410525 4.432744 2.188762 8 N 2.555458 5.212575 7.463174 2.804234 4.374214 9 N 9.344047 12.638129 13.296322 9.067234 10.163698 10 C 7.269249 5.796923 5.988085 4.013457 2.081906 11 C 6.601236 3.962898 5.072002 3.758485 1.345561 12 C 4.087637 2.988361 5.800986 2.416730 1.449011 13 C 4.028447 2.864225 4.882340 1.404722 2.479044 14 C 2.841718 2.978940 5.882833 2.440093 3.839289 15 C 3.713445 3.832176 5.625638 2.926801 5.026683 16 C 1.734832 4.174353 7.186121 2.960645 4.271084 17 C 1.717295 6.255147 9.560278 5.023246 5.947120 18 C 2.539766 6.282036 8.837460 4.125588 5.352182 19 C 8.189567 11.523904 12.388060 8.035939 9.168882 20 C 3.984788 7.573711 9.563035 4.808297 6.058760 21 C 4.697269 8.642395 10.908939 6.127438 7.050824 22 C 6.072178 9.874077 11.724888 7.015939 7.958271 23 C 6.756007 10.154680 11.328759 6.815623 7.995814 24 C 6.293305 9.269666 10.041147 5.662517 7.137298 25 C 4.977356 7.948427 9.085116 4.524807 6.115970 26 C 5.244172 2.369984 3.619992 2.354341 2.965176 27 C 6.419749 3.621694 2.346196 2.648249 3.587856 28 C 7.577441 4.072981 1.343122 4.033998 4.586889 29 C 7.803117 3.615681 2.348764 4.944730 5.058101 30 C 6.870810 2.344461 3.607022 4.793375 4.634875 31 C 5.552033 1.353964 4.062334 3.677901 3.624061 32 H 8.071992 6.871081 6.615906 4.736533 3.123160 33 H 6.753337 3.345713 4.868423 4.244023 2.134698 34 H 4.179301 4.769955 5.748172 0.974090 3.189928 35 H 2.834088 2.248870 6.201413 3.357627 4.123208 36 H 2.453511 7.159447 10.638252 6.087594 6.876093 37 H 4.418270 8.632637 11.413308 6.623097 7.300656 38 H 6.772198 10.728294 12.767103 8.037132 8.808522 39 H 7.120522 9.728475 9.906330 5.850916 7.464240 40 H 4.917765 7.346073 8.087012 3.673288 5.614545 41 H 6.584754 4.512102 2.586603 2.260252 3.714882 42 H 8.835292 4.506406 2.587671 5.987459 6.020403 43 H 7.293241 2.556108 4.508123 5.759525 5.365422 44 H 4.116037 2.292675 6.130624 3.358909 2.079123 45 H 3.545383 3.833399 6.740804 2.710440 2.046924 46 H 4.199831 4.671881 5.543254 2.578803 5.131567 47 H 3.465310 4.404013 6.595526 3.917155 5.940468 48 H 4.609489 3.529105 4.883959 3.306453 5.220355 6 7 8 9 10 6 N 0.000000 7 N 2.259008 0.000000 8 N 4.464856 6.428858 0.000000 9 N 9.200132 11.309570 7.630630 0.000000 10 C 1.319518 1.359432 5.752147 10.000427 0.000000 11 C 2.201767 1.320045 5.652059 11.353952 2.088420 12 C 2.434152 3.601892 3.343474 9.999123 3.473711 13 C 3.282318 4.362289 2.969918 10.019442 4.256085 14 C 4.612491 5.856177 2.478842 10.053107 5.709773 15 C 5.707282 6.851736 3.171037 10.364114 6.720801 16 C 4.742120 6.425068 1.301306 8.887160 6.001610 17 C 6.099039 8.080191 2.307863 7.752409 7.416478 18 C 5.292851 7.395004 1.381195 6.860593 6.599773 19 C 8.273505 10.435588 6.489180 1.157743 9.156308 20 C 5.674384 7.901006 2.466527 5.386415 6.906129 21 C 6.593599 8.839518 3.731007 4.829234 7.789726 22 C 7.311501 9.565265 4.876613 3.505780 8.404937 23 C 7.217564 9.437251 5.083219 2.596164 8.216703 24 C 6.386680 8.562240 4.251533 3.511631 7.380530 25 C 5.558582 7.751202 2.870256 4.834603 6.680212 26 C 3.975692 4.261113 4.435698 11.378467 4.573484 27 C 4.319873 4.310267 5.220035 11.596678 4.647343 28 C 5.385825 4.843596 6.568778 12.926640 5.464763 29 C 6.078428 5.308248 7.225999 13.987057 6.146186 30 C 5.839079 5.264204 6.684807 13.814479 6.089557 31 C 4.854935 4.758932 5.348379 12.572246 5.351405 32 H 2.099533 2.151781 6.382804 9.729864 1.080661 33 H 3.230131 2.150134 6.128196 12.285808 3.149580 34 H 3.192094 4.950057 1.989871 8.187032 4.311373 35 H 5.106479 6.104427 3.320736 10.944823 6.142746 36 H 6.978704 8.983414 3.350468 7.703484 8.285557 37 H 6.967885 9.164509 4.067199 5.634610 8.189806 38 H 8.147387 10.384522 5.835937 3.482116 9.213206 39 H 6.634944 8.702965 4.894683 3.492666 7.506123 40 H 5.133048 7.218016 2.522047 5.651568 6.224981 41 H 4.116311 4.384253 4.989361 10.823190 4.450979 42 H 7.015367 6.015615 8.301310 14.998188 6.954936 43 H 6.635538 5.944880 7.431453 14.704611 6.863830 44 H 3.263217 3.972154 4.033723 10.900753 4.128553 45 H 2.518102 4.195301 2.726220 9.130124 3.753405 46 H 5.578912 6.863737 2.977999 9.631664 6.578120 47 H 6.620902 7.853209 3.470092 10.543138 7.697245 48 H 6.032266 6.833189 4.175829 11.324249 6.895956 11 12 13 14 15 11 C 0.000000 12 C 2.525847 0.000000 13 C 3.338223 1.550099 0.000000 14 C 4.755949 2.547395 1.559740 0.000000 15 C 5.826789 3.914032 2.550809 1.534707 0.000000 16 C 5.436119 2.959146 2.520299 1.506766 2.482781 17 C 7.226526 4.773333 4.816262 3.914309 4.673473 18 C 6.678621 4.357539 4.271598 3.670749 4.346704 19 C 10.394362 8.926859 8.938455 8.925357 9.265496 20 C 7.398323 5.331518 5.288893 4.937902 5.481237 21 C 8.389317 6.365486 6.526172 6.143845 6.769478 22 C 9.271701 7.443283 7.595587 7.343728 7.885688 23 C 9.267227 7.630778 7.629710 7.539275 7.927807 24 C 8.381038 6.796393 6.608040 6.602524 6.870277 25 C 7.400244 5.600546 5.351216 5.239496 5.558531 26 C 3.206790 2.505925 1.524042 2.530940 3.006479 27 C 3.588198 3.567161 2.536479 3.623751 3.676097 28 C 4.218689 4.697117 3.806739 4.769334 4.685162 29 C 4.524369 5.052577 4.347802 5.121687 5.138807 30 C 4.222386 4.366565 3.843143 4.414915 4.681144 31 C 3.566893 3.089757 2.554098 3.112467 3.644227 32 H 3.131850 4.459483 5.181880 6.615717 7.566332 33 H 1.081543 2.857946 3.534791 4.812887 5.839449 34 H 4.327312 2.637195 1.930716 2.518419 3.085826 35 H 4.881401 2.761965 2.164788 1.093191 2.160386 36 H 8.153301 5.732711 5.875135 4.950163 5.672866 37 H 8.629194 6.514587 6.809192 6.303371 7.043922 38 H 10.112260 8.303969 8.556131 8.275083 8.866200 39 H 8.631426 7.259094 6.956734 7.083637 7.215237 40 H 6.843865 5.118026 4.637978 4.615575 4.783095 41 H 3.895001 3.817998 2.738443 3.874953 3.820226 42 H 5.347937 6.097460 5.430684 6.173664 6.108172 43 H 4.878403 5.043038 4.688151 5.085446 5.398283 44 H 2.738374 1.091391 2.188050 2.812596 4.235303 45 H 3.312359 1.091520 2.178850 2.762981 4.187583 46 H 5.994829 4.196242 2.767364 2.164124 1.091950 47 H 6.787153 4.711210 3.502443 2.170548 1.092130 48 H 5.789812 4.240126 2.812600 2.173283 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430610 0.000000 18 C 2.224593 1.366898 0.000000 19 C 7.738008 6.609136 5.702860 0.000000 20 C 3.595764 2.535339 1.474259 4.228694 0.000000 21 C 4.715582 3.025047 2.501812 3.721599 1.400784 22 C 5.972842 4.402707 3.774108 2.455253 2.420958 23 C 6.315985 5.195886 4.264438 1.438435 2.790260 24 C 5.540149 4.938360 3.764906 2.455538 2.420808 25 C 4.155973 3.757900 2.487081 3.722918 1.400157 26 C 3.861989 6.240282 5.761847 10.323860 6.780421 27 C 4.887965 7.256781 6.590040 10.604903 7.423313 28 C 6.138153 8.541523 7.940018 11.953085 8.804851 29 C 6.575701 8.976957 8.563625 12.974544 9.577467 30 C 5.855169 8.181519 7.948584 12.753372 9.094004 31 C 4.507220 6.816648 6.587011 11.492201 7.752925 32 H 6.795546 8.039120 7.131087 8.979332 7.229751 33 H 5.692315 7.607998 7.200743 11.294973 8.072211 34 H 2.500462 4.258869 3.241281 7.131558 3.838733 35 H 2.120708 4.258589 4.328119 9.803946 5.702899 36 H 3.489314 1.079811 2.209378 6.600749 2.935834 37 H 4.817052 2.736276 2.724117 4.589083 2.160348 38 H 6.861833 5.069627 4.649672 2.672736 3.405699 39 H 6.185962 5.878562 4.636445 2.673341 3.405570 40 H 3.776443 4.025785 2.685302 4.598503 2.150254 41 H 4.926189 7.185214 6.342852 9.874579 6.991276 42 H 7.640926 10.043527 9.641802 14.000211 10.651092 43 H 6.488551 8.721236 8.631478 13.625832 9.850692 44 H 3.349147 5.085186 4.946747 9.812310 6.063511 45 H 2.571466 3.933973 3.506541 8.046658 4.425913 46 H 2.757269 4.789267 4.179640 8.569169 5.078418 47 H 2.693400 4.485359 4.395621 9.436088 5.584983 48 H 3.437217 5.707426 5.401769 10.241476 6.527218 21 22 23 24 25 21 C 0.000000 22 C 1.385890 0.000000 23 C 2.407166 1.399789 0.000000 24 C 2.790686 2.428125 1.398860 0.000000 25 C 2.416613 2.791451 2.407712 1.387003 0.000000 26 C 8.040893 9.089490 9.052205 7.958731 6.743516 27 C 8.744684 9.663513 9.430147 8.223060 7.129775 28 C 10.126523 11.049580 10.799041 9.573963 8.500917 29 C 10.857700 11.879597 11.758043 10.591737 9.438914 30 C 10.305778 11.424611 11.464217 10.394287 9.156393 31 C 8.942327 10.082047 10.176860 9.155581 7.888640 32 H 8.031104 8.480393 8.182372 7.391126 6.880260 33 H 9.086118 10.056202 10.115178 9.216988 8.154034 34 H 5.163608 6.048373 5.878032 4.760136 3.579114 35 H 6.796106 8.067941 8.394512 7.546328 6.170383 36 H 2.925841 4.245619 5.260367 5.277603 4.281451 37 H 1.084764 2.136122 3.387153 3.875223 3.403101 38 H 2.149756 1.084038 2.155991 3.408414 3.875441 39 H 3.874796 3.408571 2.155075 1.084139 2.150689 40 H 3.396999 3.875252 3.392549 2.145687 1.083836 41 H 8.334321 9.138717 8.771557 7.509079 6.516706 42 H 11.937126 12.949546 12.802087 11.616539 10.483802 43 H 11.011840 12.182595 12.308156 11.287749 10.018050 44 H 7.010826 8.169164 8.486151 7.727323 6.494238 45 H 5.362590 6.452085 6.735459 6.020672 4.839044 46 H 6.434106 7.421907 7.294409 6.140549 4.907812 47 H 6.782346 7.938186 8.083829 7.120597 5.807115 48 H 7.830216 8.933275 8.926573 7.817729 6.534347 26 27 28 29 30 26 C 0.000000 27 C 1.394213 0.000000 28 C 2.403650 1.386477 0.000000 29 C 2.824145 2.432297 1.385486 0.000000 30 C 2.444156 2.791727 2.382473 1.391360 0.000000 31 C 1.394870 2.381641 2.719233 2.393208 1.384651 32 H 5.542601 5.474298 6.260563 7.032929 7.086321 33 H 3.040454 3.524634 3.892849 3.877188 3.432370 34 H 3.199933 3.616010 5.002077 5.883672 5.639205 35 H 2.741836 4.021444 4.969402 5.021226 4.065476 36 H 7.292007 8.331129 9.609319 10.011468 9.169806 37 H 8.328384 9.170766 10.534306 11.149145 10.473545 38 H 10.063536 10.682641 12.068791 12.867140 12.365386 39 H 8.195674 8.277968 9.581229 10.693691 10.636421 40 H 5.933566 6.203746 7.555756 8.546296 8.357216 41 H 2.150436 1.082274 2.147228 3.405991 3.873844 42 H 3.907096 3.405516 2.144799 1.083261 2.166208 43 H 3.409917 3.874720 3.381147 2.166758 1.083626 44 H 2.741361 3.984081 4.910158 4.961160 4.027724 45 H 3.456977 4.471652 5.688332 6.112306 5.415153 46 H 3.344974 3.692116 4.798954 5.515459 5.288945 47 H 4.008534 4.732274 5.659080 5.993176 5.438696 48 H 2.668606 3.180191 3.941381 4.283448 3.912906 31 32 33 34 35 31 C 0.000000 32 H 6.388404 0.000000 33 H 2.977224 4.164538 0.000000 34 H 4.434981 4.939620 4.906107 0.000000 35 H 2.795804 7.124279 4.727606 3.521792 0.000000 36 H 7.809239 8.863723 8.537156 5.299480 5.201677 37 H 9.091900 8.501733 9.255817 5.693282 6.801759 38 H 11.009381 9.250610 10.898273 7.072739 8.936727 39 H 9.469997 7.420399 9.498172 5.038462 8.090234 40 H 7.145499 6.484091 7.563830 2.786103 5.629984 41 H 3.371729 5.130484 4.108292 3.183760 4.515596 42 H 3.388343 7.792904 4.639005 6.936465 6.028308 43 H 2.134245 7.880403 3.950884 6.557076 4.533508 44 H 2.793616 5.164489 2.698597 3.626475 2.581649 45 H 4.096896 4.601179 3.800662 2.520975 3.090153 46 H 4.287010 7.313156 6.169621 2.638298 3.062686 47 H 4.444426 8.542209 6.762419 3.908207 2.517354 48 H 3.112882 7.780063 5.647075 3.738248 2.483549 36 37 38 39 40 36 H 0.000000 37 H 2.308106 0.000000 38 H 4.710670 2.465148 0.000000 39 H 6.291721 4.959295 4.300684 0.000000 40 H 4.750765 4.297303 4.959259 2.479950 0.000000 41 H 8.262234 8.873210 10.180983 7.459065 5.542618 42 H 11.073424 12.232202 13.941363 11.679688 9.571961 43 H 9.657682 11.093658 13.089907 11.584359 9.263610 44 H 5.974744 7.012229 8.972651 8.253803 6.064806 45 H 4.842806 5.474327 7.274669 6.590920 4.528532 46 H 5.800621 6.867024 8.448694 6.370742 4.024704 47 H 5.376396 6.967309 8.870680 7.540202 5.143952 48 H 6.704423 8.106753 9.924267 8.086098 5.693454 41 42 43 44 45 41 H 0.000000 42 H 4.286806 0.000000 43 H 4.956950 2.529754 0.000000 44 H 4.478311 5.958268 4.499658 0.000000 45 H 4.552983 7.167578 6.063357 1.778699 0.000000 46 H 3.521230 6.478709 6.125937 4.754425 4.376291 47 H 4.897261 6.914158 6.023613 4.918698 4.846734 48 H 3.521123 5.186250 4.623648 4.441749 4.751099 46 47 48 46 H 0.000000 47 H 1.776693 0.000000 48 H 1.775785 1.773077 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359845 0.0723144 0.0650068 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.6990260102 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.008430 0.001554 -0.000141 Rot= 1.000000 -0.000018 -0.000092 0.000195 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 4.33D-15 for 1462. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 2363 52. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1462. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2066 1014. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005104 A.U. after 9 cycles NFock= 9 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 -0.000029494 0.000006762 0.000042322 2 9 0.000025086 -0.000055330 -0.000043099 3 9 0.000065550 -0.000019626 -0.000025957 4 8 0.000012490 -0.000092539 0.000177052 5 7 0.000211768 0.000112424 -0.000029902 6 7 -0.000039462 -0.000109137 0.000095992 7 7 0.000040072 0.000113481 -0.000105806 8 7 0.000175670 -0.000002292 -0.000099455 9 7 0.000187427 -0.000199030 -0.000113676 10 6 -0.000178664 -0.000054944 0.000001052 11 6 0.000038544 0.000004216 -0.000049629 12 6 -0.000106114 0.000014670 0.000079372 13 6 0.000025675 0.000048090 -0.000041045 14 6 -0.000149962 -0.000054363 -0.000025089 15 6 0.000056614 0.000008152 -0.000024714 16 6 -0.000012825 0.000042497 0.000025038 17 6 -0.000030654 0.000037029 -0.000011665 18 6 -0.000025002 0.000017938 -0.000063909 19 6 -0.000357899 0.000383151 0.000287134 20 6 -0.000034214 0.000001323 -0.000025726 21 6 -0.000034294 0.000032550 0.000090618 22 6 -0.000036910 -0.000015854 0.000151138 23 6 0.000161516 -0.000156893 -0.000241314 24 6 0.000046824 -0.000023159 -0.000061472 25 6 0.000090324 -0.000017905 -0.000059529 26 6 -0.000013464 0.000055188 0.000039668 27 6 -0.000009218 0.000021035 -0.000036756 28 6 -0.000001135 -0.000003444 0.000022806 29 6 -0.000076001 0.000016665 0.000046612 30 6 -0.000006658 0.000024078 -0.000045505 31 6 -0.000006505 -0.000015063 0.000018796 32 1 -0.000018418 -0.000007356 0.000000104 33 1 -0.000017485 0.000000387 0.000031502 34 1 0.000016931 -0.000001585 -0.000034163 35 1 -0.000002585 -0.000060453 0.000006619 36 1 -0.000012546 -0.000002868 0.000008224 37 1 0.000020700 -0.000025574 0.000010059 38 1 -0.000027159 0.000005234 -0.000003955 39 1 -0.000003433 0.000002208 -0.000030544 40 1 0.000004506 -0.000002498 0.000013153 41 1 0.000004302 -0.000016390 -0.000012830 42 1 -0.000002451 0.000008084 -0.000014651 43 1 0.000012871 0.000001041 -0.000006385 44 1 0.000045110 -0.000044426 0.000087694 45 1 -0.000014900 0.000001455 -0.000025235 46 1 -0.000012045 -0.000023940 0.000000221 47 1 0.000022150 0.000035671 -0.000000868 48 1 -0.000004630 0.000011340 -0.000002297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000383151 RMS 0.000081516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000524933 RMS 0.000056196 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= -2.63D-08 DEPred=-3.38D-06 R= 7.80D-03 Trust test= 7.80D-03 RLast= 2.18D-02 DXMaxT set to 2.12D-01 ITU= -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00204 0.00268 0.00325 0.00746 0.00939 Eigenvalues --- 0.01094 0.01106 0.01259 0.01497 0.01554 Eigenvalues --- 0.01697 0.01723 0.01793 0.01858 0.02094 Eigenvalues --- 0.02103 0.02151 0.02156 0.02176 0.02186 Eigenvalues --- 0.02187 0.02205 0.02208 0.02210 0.02214 Eigenvalues --- 0.02216 0.02233 0.02240 0.02248 0.02265 Eigenvalues --- 0.02269 0.02293 0.02377 0.02460 0.02526 Eigenvalues --- 0.02594 0.03178 0.04397 0.04624 0.04972 Eigenvalues --- 0.05369 0.05457 0.05596 0.05664 0.05850 Eigenvalues --- 0.06840 0.06990 0.07872 0.09411 0.12693 Eigenvalues --- 0.15588 0.15958 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16015 0.16029 0.16084 0.16301 0.17749 Eigenvalues --- 0.18484 0.19256 0.20595 0.22000 0.22280 Eigenvalues --- 0.22398 0.22891 0.23384 0.23527 0.23697 Eigenvalues --- 0.24170 0.24488 0.24596 0.24835 0.24994 Eigenvalues --- 0.24998 0.25033 0.25130 0.25588 0.25859 Eigenvalues --- 0.26733 0.28322 0.29029 0.29289 0.30507 Eigenvalues --- 0.30831 0.32995 0.33422 0.34509 0.34544 Eigenvalues --- 0.34558 0.34647 0.34813 0.35007 0.35311 Eigenvalues --- 0.35391 0.35484 0.35493 0.35532 0.35549 Eigenvalues --- 0.35604 0.35733 0.35799 0.36055 0.36269 Eigenvalues --- 0.38474 0.39206 0.40032 0.41925 0.42546 Eigenvalues --- 0.43033 0.43258 0.44357 0.45794 0.46687 Eigenvalues --- 0.46754 0.46855 0.47013 0.47089 0.47435 Eigenvalues --- 0.47828 0.48086 0.48718 0.50135 0.52590 Eigenvalues --- 0.52932 0.53814 0.54282 0.56241 0.59918 Eigenvalues --- 0.64410 0.65234 1.29965 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-6.25999933D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.75028 0.56743 -0.16656 -0.08555 -0.01572 RFO-DIIS coefs: -0.01648 -0.03754 0.00414 Iteration 1 RMS(Cart)= 0.00232374 RMS(Int)= 0.00000420 Iteration 2 RMS(Cart)= 0.00000437 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27836 0.00003 -0.00020 0.00017 -0.00003 3.27833 R2 3.24522 -0.00004 0.00011 -0.00015 -0.00004 3.24518 R3 2.55862 -0.00006 0.00011 -0.00012 -0.00000 2.55862 R4 2.53813 0.00007 -0.00014 0.00012 -0.00002 2.53811 R5 2.65454 0.00010 -0.00014 0.00012 -0.00002 2.65452 R6 1.84076 -0.00003 0.00007 -0.00009 -0.00002 1.84074 R7 2.54752 -0.00009 -0.00011 0.00005 -0.00006 2.54747 R8 2.54274 0.00004 0.00007 -0.00001 0.00006 2.54280 R9 2.73823 0.00008 -0.00029 0.00036 0.00007 2.73830 R10 2.49353 -0.00003 0.00003 -0.00003 -0.00000 2.49352 R11 2.56895 0.00009 -0.00010 0.00015 0.00005 2.56900 R12 2.49452 -0.00004 -0.00018 0.00016 -0.00002 2.49450 R13 2.45911 0.00002 -0.00000 0.00003 0.00003 2.45914 R14 2.61008 0.00001 -0.00009 0.00010 0.00000 2.61008 R15 2.18782 0.00013 -0.00007 0.00010 0.00003 2.18785 R16 2.04215 -0.00002 -0.00003 0.00003 -0.00001 2.04215 R17 2.04382 -0.00001 0.00001 -0.00002 -0.00001 2.04381 R18 2.92926 0.00006 -0.00024 0.00037 0.00012 2.92939 R19 2.06243 -0.00008 0.00011 -0.00018 -0.00006 2.06237 R20 2.06267 -0.00002 0.00009 -0.00010 -0.00001 2.06266 R21 2.94748 -0.00000 -0.00006 0.00010 0.00004 2.94752 R22 2.88002 0.00006 -0.00013 0.00025 0.00012 2.88014 R23 2.90018 -0.00001 0.00001 -0.00002 -0.00000 2.90017 R24 2.84738 -0.00010 -0.00005 -0.00004 -0.00009 2.84729 R25 2.06583 -0.00003 0.00012 -0.00018 -0.00006 2.06577 R26 2.06349 0.00000 0.00000 0.00001 0.00001 2.06350 R27 2.06383 -0.00004 0.00008 -0.00013 -0.00005 2.06377 R28 2.06414 0.00000 -0.00004 0.00005 0.00002 2.06416 R29 2.58306 0.00005 -0.00002 0.00006 0.00004 2.58310 R30 2.04055 0.00001 -0.00005 0.00007 0.00002 2.04057 R31 2.78595 0.00002 -0.00000 0.00001 0.00001 2.78595 R32 2.71825 -0.00008 0.00015 -0.00024 -0.00009 2.71816 R33 2.64710 0.00011 -0.00018 0.00028 0.00011 2.64721 R34 2.64591 0.00010 -0.00022 0.00033 0.00011 2.64602 R35 2.61895 -0.00001 0.00004 -0.00009 -0.00005 2.61891 R36 2.04991 -0.00002 0.00003 -0.00005 -0.00002 2.04989 R37 2.64522 0.00008 -0.00019 0.00030 0.00011 2.64533 R38 2.04853 0.00000 -0.00001 0.00002 0.00001 2.04855 R39 2.64346 0.00008 -0.00013 0.00020 0.00007 2.64354 R40 2.62106 -0.00001 0.00007 -0.00011 -0.00004 2.62102 R41 2.04873 0.00001 -0.00003 0.00005 0.00002 2.04875 R42 2.04815 -0.00001 0.00001 -0.00002 -0.00001 2.04814 R43 2.63468 0.00004 -0.00008 0.00009 0.00001 2.63469 R44 2.63592 -0.00000 0.00001 0.00000 0.00001 2.63593 R45 2.62006 0.00000 -0.00001 0.00005 0.00004 2.62010 R46 2.04520 0.00001 -0.00001 0.00001 0.00001 2.04521 R47 2.61819 0.00005 -0.00007 0.00011 0.00004 2.61823 R48 2.62929 -0.00004 0.00007 -0.00009 -0.00003 2.62926 R49 2.04707 0.00002 -0.00003 0.00005 0.00002 2.04708 R50 2.61661 0.00003 -0.00005 0.00004 -0.00000 2.61661 R51 2.04776 -0.00001 0.00001 -0.00001 -0.00000 2.04775 A1 1.56226 -0.00004 -0.00003 0.00001 -0.00001 1.56224 A2 1.86958 0.00003 0.00037 -0.00035 0.00002 1.86960 A3 1.91373 0.00011 0.00007 -0.00000 0.00006 1.91380 A4 2.11064 -0.00012 0.00020 -0.00021 -0.00002 2.11063 A5 2.25667 0.00001 -0.00021 0.00019 -0.00002 2.25665 A6 1.79064 -0.00013 -0.00022 0.00015 -0.00006 1.79058 A7 1.78728 -0.00011 -0.00014 0.00011 -0.00004 1.78725 A8 1.95510 -0.00011 0.00020 -0.00034 -0.00015 1.95496 A9 2.00644 0.00013 0.00024 -0.00018 0.00006 2.00650 A10 2.12427 -0.00008 -0.00012 0.00005 -0.00007 2.12420 A11 2.15246 -0.00006 -0.00012 0.00013 0.00001 2.15247 A12 1.92665 -0.00001 0.00006 -0.00008 -0.00003 1.92662 A13 2.14326 -0.00002 0.00012 -0.00016 -0.00003 2.14323 A14 2.21325 0.00002 -0.00017 0.00023 0.00006 2.21331 A15 1.94528 -0.00011 0.00007 -0.00011 -0.00004 1.94524 A16 1.90316 0.00003 -0.00029 0.00046 0.00016 1.90332 A17 1.85892 0.00005 -0.00001 0.00004 0.00004 1.85896 A18 1.93133 0.00007 -0.00018 0.00038 0.00020 1.93153 A19 1.91854 0.00001 0.00012 -0.00033 -0.00021 1.91833 A20 1.90487 -0.00004 0.00030 -0.00046 -0.00016 1.90471 A21 1.91378 -0.00005 -0.00002 -0.00018 -0.00020 1.91358 A22 1.93186 -0.00003 0.00043 -0.00055 -0.00012 1.93174 A23 1.86631 0.00006 -0.00014 0.00032 0.00019 1.86650 A24 1.91982 0.00003 0.00005 -0.00007 -0.00002 1.91980 A25 1.90597 0.00002 -0.00007 0.00030 0.00023 1.90620 A26 1.92527 -0.00003 -0.00026 0.00019 -0.00008 1.92519 A27 1.93795 0.00002 0.00009 -0.00017 -0.00009 1.93786 A28 1.92920 -0.00019 0.00048 -0.00098 -0.00050 1.92870 A29 1.88639 0.00007 -0.00036 0.00054 0.00019 1.88658 A30 1.90992 0.00012 -0.00036 0.00057 0.00021 1.91013 A31 1.91012 -0.00006 0.00011 -0.00006 0.00004 1.91017 A32 1.88942 0.00003 0.00005 0.00011 0.00016 1.88958 A33 1.91651 0.00004 -0.00013 0.00016 0.00003 1.91654 A34 1.92516 -0.00003 0.00018 -0.00024 -0.00007 1.92510 A35 1.92877 -0.00002 0.00001 0.00001 0.00002 1.92879 A36 1.90020 -0.00000 -0.00002 -0.00001 -0.00003 1.90018 A37 1.89856 0.00000 -0.00012 0.00015 0.00003 1.89859 A38 1.89408 0.00001 0.00008 -0.00007 0.00001 1.89409 A39 1.98746 0.00010 -0.00005 0.00015 0.00010 1.98756 A40 2.13494 0.00007 0.00018 0.00014 0.00032 2.13526 A41 2.16053 -0.00017 -0.00015 -0.00024 -0.00039 2.16014 A42 1.92604 0.00001 0.00009 -0.00013 -0.00004 1.92599 A43 2.11012 -0.00001 -0.00006 0.00005 -0.00001 2.11011 A44 2.24678 0.00000 -0.00005 0.00011 0.00006 2.24684 A45 1.99383 0.00005 -0.00020 0.00030 0.00010 1.99393 A46 2.08489 -0.00002 0.00010 -0.00015 -0.00006 2.08483 A47 2.20438 -0.00003 0.00011 -0.00016 -0.00004 2.20434 A48 2.11077 -0.00000 0.00004 -0.00005 -0.00002 2.11076 A49 2.09090 -0.00002 0.00010 -0.00015 -0.00005 2.09085 A50 2.08151 0.00003 -0.00013 0.00020 0.00007 2.08158 A51 2.10538 -0.00001 0.00010 -0.00013 -0.00003 2.10535 A52 2.09769 0.00003 -0.00015 0.00023 0.00008 2.09777 A53 2.07996 -0.00002 0.00005 -0.00009 -0.00004 2.07991 A54 2.08679 -0.00005 0.00012 -0.00018 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0.00175 -0.90142 D7 -3.00078 0.00002 0.00148 0.00031 0.00179 -2.99899 D8 0.00651 0.00000 -0.00035 0.00051 0.00016 0.00667 D9 3.08416 0.00000 0.00035 0.00023 0.00058 3.08473 D10 -0.00798 -0.00000 0.00022 -0.00027 -0.00005 -0.00803 D11 3.14096 0.00001 -0.00034 0.00033 -0.00001 3.14095 D12 -3.07868 0.00001 -0.00058 0.00006 -0.00052 -3.07920 D13 0.07026 0.00002 -0.00114 0.00066 -0.00048 0.06978 D14 -1.57580 0.00002 -0.00041 0.00044 0.00003 -1.57577 D15 2.57013 -0.00002 -0.00003 -0.00027 -0.00031 2.56982 D16 0.51673 -0.00001 -0.00023 0.00001 -0.00022 0.51650 D17 1.48795 0.00001 0.00046 0.00008 0.00054 1.48849 D18 -0.64931 -0.00002 0.00084 -0.00063 0.00021 -0.64911 D19 -2.70271 -0.00001 0.00064 -0.00035 0.00029 -2.70242 D20 -0.00317 -0.00000 0.00039 -0.00060 -0.00021 -0.00339 D21 3.13157 0.00000 0.00007 -0.00003 0.00003 3.13160 D22 -0.00139 0.00000 -0.00027 0.00045 0.00018 -0.00121 D23 -3.13601 -0.00000 0.00006 -0.00013 -0.00007 -3.13608 D24 0.00554 -0.00000 0.00002 -0.00009 -0.00007 0.00547 D25 3.13942 -0.00001 0.00061 -0.00072 -0.00011 3.13931 D26 -0.00691 0.00000 -0.00099 0.00166 0.00067 -0.00624 D27 -3.12498 -0.00002 0.00035 -0.00100 -0.00065 -3.12563 D28 0.01296 -0.00001 -0.00004 -0.00007 -0.00011 0.01286 D29 3.14126 -0.00001 0.00033 -0.00062 -0.00029 3.14097 D30 0.93988 0.00004 -0.00006 0.00021 0.00016 0.94004 D31 3.06826 -0.00001 0.00050 -0.00063 -0.00013 3.06813 D32 -1.09975 -0.00002 0.00016 -0.00025 -0.00009 -1.09984 D33 3.06086 0.00005 -0.00051 0.00098 0.00047 3.06133 D34 -1.09395 -0.00001 0.00005 0.00014 0.00019 -1.09376 D35 1.02123 -0.00001 -0.00029 0.00052 0.00023 1.02146 D36 -1.11705 0.00005 -0.00017 0.00043 0.00027 -1.11679 D37 1.01132 -0.00001 0.00039 -0.00041 -0.00002 1.01131 D38 3.12650 -0.00001 0.00005 -0.00003 0.00003 3.12653 D39 -1.00808 -0.00006 0.00022 -0.00040 -0.00018 -1.00826 D40 1.11503 -0.00002 0.00015 -0.00047 -0.00031 1.11472 D41 -3.10331 -0.00005 0.00027 -0.00057 -0.00030 -3.10360 D42 -3.12568 0.00000 -0.00006 0.00022 0.00016 -3.12552 D43 -1.00256 0.00005 -0.00014 0.00016 0.00002 -1.00254 D44 1.06228 0.00001 -0.00002 0.00006 0.00004 1.06232 D45 1.05393 -0.00002 0.00016 -0.00023 -0.00007 1.05386 D46 -3.10614 0.00002 0.00008 -0.00029 -0.00020 -3.10634 D47 -1.04129 -0.00001 0.00020 -0.00039 -0.00019 -1.04148 D48 -0.02270 -0.00002 -0.00035 -0.00036 -0.00071 -0.02341 D49 -3.13090 -0.00004 -0.00018 -0.00102 -0.00120 -3.13210 D50 2.04680 -0.00003 -0.00049 -0.00023 -0.00072 2.04608 D51 -1.06141 -0.00005 -0.00033 -0.00089 -0.00121 -1.06262 D52 -2.12453 0.00000 -0.00064 0.00000 -0.00064 -2.12517 D53 1.05045 -0.00001 -0.00047 -0.00066 -0.00113 1.04932 D54 1.01005 -0.00006 -0.00084 0.00086 0.00002 1.01007 D55 3.10429 -0.00006 -0.00083 0.00080 -0.00003 3.10425 D56 -1.08443 -0.00008 -0.00061 0.00056 -0.00005 -1.08448 D57 -1.12430 0.00009 -0.00126 0.00183 0.00057 -1.12373 D58 0.96994 0.00008 -0.00125 0.00176 0.00051 0.97045 D59 3.06441 0.00007 -0.00103 0.00153 0.00050 3.06491 D60 3.09111 0.00001 -0.00116 0.00139 0.00023 3.09133 D61 -1.09784 0.00001 -0.00116 0.00133 0.00017 -1.09767 D62 0.99663 -0.00001 -0.00093 0.00109 0.00016 0.99679 D63 2.36554 -0.00002 -0.00097 -0.00185 -0.00282 2.36272 D64 -0.80150 0.00000 -0.00241 0.00103 -0.00139 -0.80289 D65 -1.77807 -0.00004 -0.00079 -0.00233 -0.00311 -1.78119 D66 1.33807 -0.00001 -0.00223 0.00055 -0.00168 1.33638 D67 0.30254 -0.00002 -0.00084 -0.00201 -0.00285 0.29970 D68 -2.86450 0.00001 -0.00229 0.00087 -0.00142 -2.86592 D69 -0.01294 0.00001 0.00103 -0.00153 -0.00050 -0.01344 D70 -3.14016 0.00001 0.00063 -0.00094 -0.00030 -3.14047 D71 3.10429 0.00000 0.00014 -0.00028 -0.00014 3.10415 D72 -0.02294 -0.00000 -0.00025 0.00031 0.00005 -0.02288 D73 2.85585 0.00000 0.00006 0.00054 0.00060 2.85645 D74 -0.28726 0.00000 0.00005 0.00055 0.00060 -0.28666 D75 -0.30079 0.00001 0.00047 -0.00007 0.00040 -0.30039 D76 2.83929 0.00001 0.00047 -0.00007 0.00040 2.83969 D77 3.12821 -0.00000 0.00001 -0.00002 -0.00001 3.12820 D78 -0.03265 0.00001 -0.00019 0.00030 0.00010 -0.03255 D79 -0.01187 -0.00000 0.00001 -0.00003 -0.00002 -0.01189 D80 3.11045 0.00000 -0.00019 0.00029 0.00010 3.11055 D81 -3.13161 -0.00000 0.00002 -0.00004 -0.00001 -3.13163 D82 0.00239 -0.00000 0.00007 -0.00009 -0.00003 0.00237 D83 0.00849 0.00000 0.00002 -0.00003 -0.00001 0.00848 D84 -3.14069 0.00000 0.00006 -0.00009 -0.00002 -3.14071 D85 0.00692 0.00000 -0.00002 0.00008 0.00005 0.00697 D86 3.13904 0.00000 -0.00011 0.00018 0.00006 3.13910 D87 -3.11560 -0.00000 0.00018 -0.00024 -0.00006 -3.11566 D88 0.01652 -0.00000 0.00009 -0.00014 -0.00005 0.01647 D89 3.13934 -0.00001 -0.00008 0.00001 -0.00007 3.13927 D90 0.00150 -0.00001 0.00001 -0.00007 -0.00006 0.00143 D91 0.00717 -0.00001 0.00001 -0.00009 -0.00008 0.00709 D92 -3.13068 -0.00000 0.00010 -0.00017 -0.00007 -3.13075 D93 3.14052 0.00001 0.00011 -0.00007 0.00004 3.14056 D94 0.00225 0.00001 0.00000 0.00004 0.00004 0.00229 D95 -0.00482 0.00001 0.00002 0.00002 0.00004 -0.00479 D96 3.14010 0.00000 -0.00009 0.00013 0.00003 3.14013 D97 -0.00024 -0.00000 -0.00004 0.00004 0.00000 -0.00023 D98 -3.13419 -0.00000 -0.00008 0.00009 0.00001 -3.13418 D99 3.13801 0.00000 0.00007 -0.00007 0.00000 3.13801 D100 0.00405 0.00000 0.00003 -0.00002 0.00002 0.00407 D101 -3.10992 -0.00000 -0.00009 -0.00008 -0.00017 -3.11009 D102 0.02540 -0.00000 -0.00026 0.00012 -0.00014 0.02525 D103 -0.00018 0.00001 -0.00025 0.00056 0.00030 0.00013 D104 3.13514 0.00002 -0.00043 0.00075 0.00033 3.13547 D105 -0.02059 -0.00002 -0.00029 0.00042 0.00013 -0.02046 D106 3.10819 0.00001 0.00020 -0.00008 0.00012 3.10832 D107 -3.12987 -0.00004 -0.00012 -0.00023 -0.00035 -3.13022 D108 -0.00108 -0.00001 0.00037 -0.00072 -0.00035 -0.00144 D109 3.14075 -0.00000 0.00011 -0.00020 -0.00009 3.14067 D110 0.00138 -0.00001 0.00000 -0.00007 -0.00007 0.00131 D111 0.00546 -0.00001 0.00028 -0.00039 -0.00011 0.00535 D112 -3.13392 -0.00001 0.00018 -0.00027 -0.00009 -3.13401 D113 -3.14067 -0.00001 0.00004 -0.00016 -0.00012 -3.14079 D114 -0.00001 0.00000 -0.00005 0.00006 0.00001 0.00000 D115 -0.00130 -0.00000 0.00015 -0.00029 -0.00014 -0.00144 D116 3.13936 0.00000 0.00006 -0.00007 -0.00001 3.13935 D117 0.00003 0.00000 -0.00004 0.00014 0.00010 0.00014 D118 3.14045 0.00001 0.00003 0.00011 0.00014 3.14059 D119 -3.14061 -0.00000 0.00005 -0.00009 -0.00004 -3.14064 D120 -0.00019 0.00000 0.00012 -0.00012 0.00000 -0.00019 D121 3.13012 0.00003 0.00026 -0.00011 0.00015 3.13026 D122 0.00117 0.00001 -0.00023 0.00038 0.00015 0.00132 D123 -0.01033 0.00002 0.00019 -0.00008 0.00011 -0.01022 D124 -3.13928 -0.00000 -0.00029 0.00041 0.00011 -3.13917 Item Value Threshold Converged? Maximum Force 0.000525 0.000002 NO RMS Force 0.000056 0.000001 NO Maximum Displacement 0.016102 0.000006 NO RMS Displacement 0.002324 0.000004 NO Predicted change in Energy=-2.927087D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.967913 7.929498 6.656582 2 9 0 -2.016334 10.804423 2.892611 3 9 0 2.340960 9.537856 -0.064385 4 8 0 1.105388 8.407599 4.432452 5 7 0 1.140618 11.161215 5.061079 6 7 0 2.182891 10.886896 5.870822 7 7 0 2.719534 12.536497 4.423675 8 7 0 -0.482337 7.359277 6.490620 9 7 0 3.716459 4.244528 12.047083 10 6 0 3.102671 11.735992 5.453491 11 6 0 1.479724 12.140685 4.203019 12 6 0 -0.083929 10.390117 5.136109 13 6 0 -0.046015 9.171302 4.178997 14 6 0 -1.331608 8.307656 4.363992 15 6 0 -1.308039 7.080509 3.442647 16 6 0 -1.463444 7.857349 5.795790 17 6 0 -2.199029 7.240007 8.028606 18 6 0 -0.877253 7.009732 7.767164 19 6 0 2.940809 4.714022 11.327119 20 6 0 0.107617 6.426913 8.696574 21 6 0 -0.144932 6.374109 10.073450 22 6 0 0.778562 5.810499 10.939548 23 6 0 1.977941 5.297383 10.431834 24 6 0 2.246556 5.353055 9.060096 25 6 0 1.313595 5.915675 8.201749 26 6 0 0.056615 9.665710 2.740968 27 6 0 1.169751 9.356497 1.960481 28 6 0 1.258408 9.848708 0.667327 29 6 0 0.278123 10.648572 0.102627 30 6 0 -0.837268 10.963330 0.872481 31 6 0 -0.925680 10.470106 2.163281 32 1 0 4.080699 11.783884 5.910644 33 1 0 0.799354 12.526840 3.456222 34 1 0 0.982625 7.983197 5.300577 35 1 0 -2.196598 8.929747 4.119464 36 1 0 -2.756839 7.027332 8.928403 37 1 0 -1.061425 6.791680 10.476399 38 1 0 0.582211 5.772700 12.004991 39 1 0 3.178443 4.954629 8.675097 40 1 0 1.511109 5.956403 7.136846 41 1 0 1.961276 8.740230 2.366715 42 1 0 0.390548 11.012514 -0.911463 43 1 0 -1.637391 11.584978 0.488296 44 1 0 -0.928778 11.039318 4.899823 45 1 0 -0.172876 10.048962 6.169117 46 1 0 -0.418442 6.481220 3.647191 47 1 0 -2.194612 6.464840 3.608859 48 1 0 -1.291104 7.388820 2.394894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.830960 0.000000 3 F 8.714490 5.416090 0.000000 4 O 4.665524 4.226230 4.798507 0.000000 5 N 5.465313 3.846544 5.508765 2.824679 0.000000 6 N 5.991193 5.148789 6.088644 3.062161 1.348061 7 N 7.652278 5.269980 5.410902 4.433209 2.188758 8 N 2.555540 5.212279 7.462259 2.802839 4.374049 9 N 9.344374 12.637305 13.289055 9.062640 10.162665 10 C 7.265590 5.799149 5.988236 4.013708 2.081827 11 C 6.598146 3.965499 5.072198 3.758816 1.345593 12 C 4.084586 2.989836 5.800998 2.416607 1.449047 13 C 4.027156 2.864267 4.882449 1.404711 2.479096 14 C 2.841912 2.977861 5.883168 2.440006 3.839353 15 C 3.715554 3.830373 5.626102 2.926690 5.026670 16 C 1.734818 4.173652 7.186045 2.959791 4.270418 17 C 1.717274 6.254349 9.559713 5.021431 5.944353 18 C 2.539729 6.281596 8.836372 4.123736 5.350655 19 C 8.189395 11.524199 12.385296 8.034159 9.168982 20 C 3.984747 7.573621 9.561390 4.806391 6.057848 21 C 4.697174 8.642585 10.907092 6.125294 7.049318 22 C 6.072069 9.874406 11.722662 7.013846 7.957238 23 C 6.755888 10.154881 11.326253 6.813764 7.995664 24 C 6.293300 9.269709 10.038806 5.661059 7.137924 25 C 4.977382 7.948284 9.083207 4.523343 6.116324 26 C 5.243494 2.369975 3.620026 2.354546 2.965554 27 C 6.419498 3.621669 2.346210 2.648621 3.587696 28 C 7.577356 4.072986 1.343112 4.034400 4.587113 29 C 7.802847 3.615637 2.348804 4.945070 5.058947 30 C 6.870197 2.344434 3.607052 4.793649 4.636329 31 C 5.551140 1.353963 4.062330 3.678085 3.625528 32 H 8.068187 6.873258 6.616065 4.736753 3.123067 33 H 6.750567 3.348504 4.868804 4.244388 2.134704 34 H 4.177126 4.769840 5.748466 0.974078 3.190943 35 H 2.834148 2.247681 6.201920 3.357635 4.123482 36 H 2.453493 7.158599 10.637693 6.085680 6.872798 37 H 4.418181 8.632948 11.411653 6.620843 7.298460 38 H 6.772049 10.728753 12.764774 8.034908 8.807147 39 H 7.120530 9.728461 9.903833 5.849837 7.465626 40 H 4.917864 7.345725 8.085369 3.672427 5.615705 41 H 6.584615 4.512077 2.586622 2.260633 3.714060 42 H 8.835132 4.506369 2.587714 5.987822 6.021294 43 H 7.292501 2.556090 4.508153 5.759770 5.367239 44 H 4.112816 2.294962 6.130981 3.358900 2.079246 45 H 3.541466 3.834651 6.740708 2.709988 2.046978 46 H 4.201635 4.670410 5.543746 2.578688 5.131481 47 H 3.468693 4.401906 6.596026 3.916966 5.940424 48 H 4.611508 3.527042 4.884495 3.306468 5.220419 6 7 8 9 10 6 N 0.000000 7 N 2.259072 0.000000 8 N 4.464491 6.428674 0.000000 9 N 9.198863 11.307827 7.629274 0.000000 10 C 1.319516 1.359457 5.751830 9.998710 0.000000 11 C 2.201817 1.320033 5.651961 11.352603 2.088399 12 C 2.434146 3.601932 3.343565 9.998639 3.473691 13 C 3.282310 4.362645 2.969413 10.016790 4.256312 14 C 4.612453 5.856485 2.478555 10.050964 5.709932 15 C 5.707119 6.852122 3.170117 10.359763 6.720965 16 C 4.741259 6.424518 1.301322 8.886087 6.000870 17 C 6.095658 8.077165 2.307955 7.753325 7.413037 18 C 5.290840 7.393303 1.381197 6.860484 6.597757 19 C 8.273451 10.435402 6.488992 1.157759 9.156078 20 C 5.673013 7.899797 2.466491 5.386321 6.904654 21 C 6.591364 8.837429 3.731094 4.831220 7.787216 22 C 7.309850 9.563630 4.876631 3.508581 8.402961 23 C 7.217166 9.436774 5.083064 2.596147 8.216118 24 C 6.387403 8.562824 4.251351 3.508780 7.381220 25 C 5.558950 7.751503 2.870073 4.832503 6.680554 26 C 3.975969 4.261932 4.435086 11.374860 4.574090 27 C 4.319646 4.310633 5.219238 11.591268 4.647504 28 C 5.385988 4.844508 6.567968 12.920824 5.465392 29 C 6.079228 5.310011 7.225248 13.982273 6.147544 30 C 5.840430 5.266563 6.684210 13.811244 6.091451 31 C 4.856211 4.760981 5.347866 12.569678 5.353088 32 H 2.099488 2.151807 6.382383 9.727818 1.080658 33 H 3.230153 2.150151 6.128133 12.284506 3.149570 34 H 3.193319 4.951602 1.987861 8.183326 4.312939 35 H 5.106624 6.104879 3.320761 10.943613 6.143035 36 H 6.974665 8.979651 3.350571 7.705436 8.281324 37 H 6.964748 9.161552 4.067424 5.637660 8.186300 38 H 8.145257 10.382363 5.835990 3.487204 9.210631 39 H 6.636782 8.704592 4.894444 3.487691 7.508087 40 H 5.134576 7.219365 2.521802 5.648408 6.226588 41 H 4.115344 4.383798 4.988474 10.816725 4.450343 42 H 7.016243 6.017508 8.300537 14.993040 6.956412 43 H 6.637279 5.947723 7.430922 14.702091 6.866160 44 H 3.263212 3.972209 4.033937 10.900950 4.128496 45 H 2.518084 4.195287 2.726452 9.130655 3.753317 46 H 5.578660 6.864124 2.976601 9.625922 6.578265 47 H 6.620694 7.853521 3.469359 10.539173 7.697331 48 H 6.032185 6.833722 4.174919 11.319320 6.896243 11 12 13 14 15 11 C 0.000000 12 C 2.525897 0.000000 13 C 3.338516 1.550164 0.000000 14 C 4.756218 2.547452 1.559762 0.000000 15 C 5.827107 3.914047 2.550752 1.534706 0.000000 16 C 5.435634 2.958573 2.519840 1.506719 2.482924 17 C 7.223917 4.771099 4.815066 3.914293 4.674433 18 C 6.677211 4.356469 4.270631 3.670508 4.346498 19 C 10.394368 8.927245 8.937791 8.924847 9.263794 20 C 7.397425 5.331097 5.288079 4.937594 5.480422 21 C 8.387780 6.364698 6.525232 6.143673 6.769000 22 C 9.270582 7.442896 7.594733 7.343470 7.884818 23 C 9.266991 7.630987 7.628999 7.538804 7.926282 24 C 8.381595 6.797120 6.607573 6.601994 6.868405 25 C 7.400553 5.601059 5.350718 5.238993 5.556874 26 C 3.207543 2.506235 1.524106 2.530944 3.006310 27 C 3.588421 3.567169 2.536573 3.624049 3.676464 28 C 4.219391 4.697340 3.806866 4.769524 4.685294 29 C 4.525866 5.053100 4.347894 5.121557 5.138357 30 C 4.224583 4.367449 3.843240 4.414479 4.680136 31 C 3.568940 3.090735 2.554175 3.111928 3.643123 32 H 3.131830 4.459441 5.182080 6.615842 7.566455 33 H 1.081538 2.857935 3.535066 4.813166 5.839848 34 H 4.328562 2.637775 1.930709 2.517567 3.084460 35 H 4.881849 2.762176 2.164924 1.093160 2.160393 36 H 8.150097 5.730119 5.873842 4.950188 5.674096 37 H 8.626968 6.513290 6.808151 6.303388 7.043998 38 H 10.110763 8.303363 8.555195 8.274877 8.865504 39 H 8.632759 7.260307 6.956464 7.083007 7.212935 40 H 6.844974 5.119074 4.637789 4.614992 4.781037 41 H 3.894483 3.817661 2.738505 3.875477 3.821090 42 H 5.349487 6.098002 5.430786 6.173533 6.107712 43 H 4.881023 5.044115 4.688239 5.084817 5.396935 44 H 2.738508 1.091357 2.188228 2.812715 4.235489 45 H 3.312390 1.091515 2.178751 2.762840 4.187356 46 H 5.995124 4.196218 2.767320 2.164149 1.091956 47 H 6.787414 4.711186 3.502351 2.170477 1.092101 48 H 5.790253 4.240202 2.812563 2.173303 1.092304 16 17 18 19 20 16 C 0.000000 17 C 2.430569 0.000000 18 C 2.224499 1.366920 0.000000 19 C 7.737801 6.608988 5.702732 0.000000 20 C 3.595682 2.535334 1.474262 4.228562 0.000000 21 C 4.715597 3.024976 2.501852 3.721474 1.400841 22 C 5.972808 4.402627 3.774109 2.455155 2.420964 23 C 6.315811 5.195803 4.264356 1.438388 2.790175 24 C 5.539972 4.938399 3.764894 2.455553 2.420822 25 C 4.155801 3.757973 2.487094 3.722867 1.400214 26 C 3.861694 6.239477 5.760987 10.322779 6.779502 27 C 4.887817 7.256057 6.589014 10.602978 7.421964 28 C 6.138006 8.540938 7.939051 11.951010 8.803511 29 C 6.575415 8.976399 8.562779 12.972972 9.576398 30 C 5.854757 8.180932 7.947905 12.752536 9.093311 31 C 4.506751 6.815937 6.586353 11.491656 7.752356 32 H 6.794732 8.035394 7.128848 8.978892 7.227996 33 H 5.691922 7.605761 7.199564 11.294998 8.071487 34 H 2.498865 4.256453 3.238955 7.130301 3.836724 35 H 2.120759 4.258711 4.328146 9.803855 5.702940 36 H 3.489278 1.079822 2.209440 6.600638 2.935874 37 H 4.817195 2.736207 2.724227 4.588928 2.160438 38 H 6.861826 5.069510 4.649673 2.672693 3.405710 39 H 6.185735 5.878615 4.636428 2.673496 3.405592 40 H 3.776241 4.025916 2.685344 4.598472 2.150330 41 H 4.926129 7.184415 6.341666 9.872117 6.989607 42 H 7.640654 10.043035 9.640963 13.998490 10.649984 43 H 6.488063 8.720693 8.630911 13.625346 9.850204 44 H 3.348663 5.083069 4.945894 9.812910 6.063308 45 H 2.570624 3.931059 3.505257 8.047460 4.425602 46 H 2.757215 4.789889 4.178996 8.566729 5.077002 47 H 2.693762 4.487212 4.395890 9.434482 5.584491 48 H 3.437341 5.708343 5.401506 10.239545 6.526320 21 22 23 24 25 21 C 0.000000 22 C 1.385866 0.000000 23 C 2.407149 1.399847 0.000000 24 C 2.790815 2.428291 1.398899 0.000000 25 C 2.416760 2.791570 2.407680 1.386982 0.000000 26 C 8.039934 9.088485 9.051143 7.957777 6.742617 27 C 8.743186 9.661821 9.428330 8.221411 7.128350 28 C 10.125085 11.047891 10.797124 9.572142 8.499371 29 C 10.856671 11.878393 11.756578 10.590254 9.437600 30 C 10.305246 11.424027 11.463402 10.393373 9.155501 31 C 8.941897 10.081628 10.176298 9.154963 7.887983 32 H 8.028111 8.477930 8.181531 7.391799 6.880545 33 H 9.084904 10.055338 10.115003 9.217429 8.154261 34 H 5.161478 6.046507 5.876568 4.759112 3.577846 35 H 6.796364 8.068137 8.394454 7.546137 6.170181 36 H 2.925729 4.245521 5.260339 5.277736 4.281616 37 H 1.084755 2.136065 3.387131 3.875344 3.403254 38 H 2.149717 1.084045 2.156110 3.408599 3.875567 39 H 3.874937 3.408765 2.155182 1.084151 2.150658 40 H 3.397144 3.875365 3.392519 2.145647 1.083830 41 H 8.332371 9.136498 8.769243 7.507043 6.515000 42 H 11.936074 12.948281 12.800505 11.614915 10.482386 43 H 11.011620 12.182368 12.307658 11.287058 10.017319 44 H 7.010350 8.169078 8.486576 7.728143 6.494818 45 H 5.361823 6.451884 6.736043 6.021873 4.839964 46 H 6.432968 7.420320 7.292153 6.137957 4.905485 47 H 6.782356 7.937690 8.082459 7.118709 5.805491 48 H 7.829659 8.932285 8.924863 7.815645 6.532547 26 27 28 29 30 26 C 0.000000 27 C 1.394218 0.000000 28 C 2.403702 1.386498 0.000000 29 C 2.824169 2.432299 1.385506 0.000000 30 C 2.444195 2.791734 2.382505 1.391346 0.000000 31 C 1.394876 2.381614 2.719238 2.393175 1.384649 32 H 5.543172 5.474451 6.261198 7.034315 7.088215 33 H 3.041269 3.524984 3.893720 3.878940 3.434941 34 H 3.199991 3.616243 5.002319 5.883811 5.639259 35 H 2.742054 4.021894 4.969789 5.021312 4.065235 36 H 7.291152 8.330369 9.608732 10.010928 9.169226 37 H 8.327481 9.169367 10.533040 11.148324 10.473210 38 H 10.062500 10.680871 12.067051 12.865958 12.364884 39 H 8.194753 8.276314 9.579297 10.692058 10.635377 40 H 5.932811 6.202574 7.554375 8.544995 8.356223 41 H 2.150421 1.082277 2.147246 3.406004 3.873855 42 H 3.907128 3.405526 2.144809 1.083270 2.166197 43 H 3.409954 3.874726 3.381174 2.166747 1.083625 44 H 2.741979 3.984399 4.910738 4.962094 4.029098 45 H 3.457130 4.471551 5.688441 6.112710 5.415887 46 H 3.344831 3.692502 4.799104 5.515066 5.288075 47 H 4.008345 4.732628 5.659198 5.992636 5.437514 48 H 2.668397 3.180610 3.941516 4.282866 3.911627 31 32 33 34 35 31 C 0.000000 32 H 6.390037 0.000000 33 H 2.979530 4.164540 0.000000 34 H 4.434971 4.941201 4.907131 0.000000 35 H 2.795458 7.124527 4.728076 3.521142 0.000000 36 H 7.808502 8.859095 8.534393 5.297016 5.201821 37 H 9.091598 8.497626 9.254050 5.690956 6.802247 38 H 11.009024 9.247422 10.897111 7.070771 8.937017 39 H 9.469322 7.422600 9.499216 5.037979 8.089897 40 H 7.144774 6.485823 7.564670 2.785511 5.629606 41 H 3.371701 5.129836 4.107980 3.184087 4.516189 42 H 3.388321 7.794445 4.640796 6.936625 6.028389 43 H 2.134256 7.882765 3.953912 6.557085 4.533028 44 H 2.795115 5.164397 2.698731 3.626836 2.581979 45 H 4.097657 4.601049 3.800646 2.521296 3.090174 46 H 4.286081 7.313257 6.170010 2.636780 3.062705 47 H 4.443202 8.542246 6.762765 3.906680 2.517238 48 H 3.111511 7.780318 5.647627 3.737128 2.483650 36 37 38 39 40 36 H 0.000000 37 H 2.307867 0.000000 38 H 4.710494 2.465047 0.000000 39 H 6.291886 4.959428 4.300913 0.000000 40 H 4.750993 4.297468 4.959379 2.479874 0.000000 41 H 8.261379 8.871333 10.178626 7.457075 5.541345 42 H 11.072971 12.231397 13.940129 11.677863 9.570538 43 H 9.657158 11.093676 13.089824 11.583502 9.262674 44 H 5.972210 7.011292 8.972390 8.255023 6.065752 45 H 4.839501 5.472850 7.274202 6.592686 4.530049 46 H 5.801511 6.866432 8.447256 6.367724 4.021976 47 H 5.378666 6.968073 8.870448 7.537720 5.141747 48 H 6.705653 8.106790 9.923463 8.083508 5.691250 41 42 43 44 45 41 H 0.000000 42 H 4.286830 0.000000 43 H 4.956960 2.529739 0.000000 44 H 4.478264 5.959227 4.501272 0.000000 45 H 4.552543 7.168019 6.064312 1.778567 0.000000 46 H 3.522188 6.478304 6.124769 4.754553 4.375979 47 H 4.898135 6.913589 6.021979 4.918818 4.846470 48 H 3.522085 5.185664 4.621988 4.442081 4.750953 46 47 48 46 H 0.000000 47 H 1.776658 0.000000 48 H 1.775817 1.773070 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359063 0.0723289 0.0650314 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.7958769145 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.002232 0.001014 -0.001081 Rot= 1.000000 -0.000034 -0.000038 0.000049 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= 39836208. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1305. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1356 254. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1624. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2198 1152. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005353 A.U. after 8 cycles NFock= 8 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 -0.000028397 -0.000058076 -0.000010819 2 9 0.000041964 -0.000033012 -0.000024394 3 9 0.000067577 -0.000019770 -0.000031178 4 8 0.000031943 -0.000057283 0.000068638 5 7 0.000139827 0.000111316 -0.000056840 6 7 -0.000040584 -0.000059501 0.000103377 7 7 0.000043382 0.000104342 -0.000074664 8 7 0.000077612 -0.000058009 -0.000039780 9 7 0.000016570 -0.000064331 0.000094062 10 6 -0.000136480 -0.000071881 -0.000020921 11 6 0.000020452 -0.000025399 -0.000025068 12 6 -0.000074641 -0.000032657 0.000038740 13 6 0.000019592 0.000073163 -0.000059020 14 6 -0.000129378 -0.000058893 -0.000022976 15 6 0.000056115 0.000008150 -0.000009009 16 6 -0.000013967 0.000107620 0.000022507 17 6 0.000003345 0.000079661 -0.000000017 18 6 -0.000017148 -0.000024232 -0.000032007 19 6 0.000009482 0.000111044 -0.000166353 20 6 -0.000022855 -0.000006418 -0.000004331 21 6 -0.000040890 0.000029486 0.000037654 22 6 -0.000001031 -0.000014701 0.000064969 23 6 -0.000056120 -0.000019781 0.000040827 24 6 0.000088478 -0.000041946 -0.000017097 25 6 0.000034426 -0.000003894 -0.000019525 26 6 -0.000017323 0.000039485 0.000052559 27 6 0.000003396 0.000027833 -0.000032230 28 6 -0.000026579 0.000006378 0.000049856 29 6 -0.000052522 0.000001076 0.000025914 30 6 -0.000002230 0.000016702 -0.000039473 31 6 -0.000005660 0.000007285 0.000046081 32 1 -0.000014431 -0.000001542 -0.000001750 33 1 -0.000017889 0.000000466 0.000028099 34 1 0.000029786 -0.000007880 0.000002985 35 1 -0.000005173 -0.000059420 0.000011456 36 1 -0.000001133 0.000003684 0.000003966 37 1 0.000012184 -0.000017341 -0.000001331 38 1 -0.000016739 0.000004752 -0.000009907 39 1 -0.000005954 0.000004044 -0.000012304 40 1 0.000001639 -0.000001880 0.000010631 41 1 0.000007688 -0.000014718 -0.000009541 42 1 -0.000002600 0.000007611 -0.000009372 43 1 0.000011714 0.000000386 -0.000004996 44 1 0.000026010 -0.000017394 0.000048096 45 1 -0.000002110 0.000011185 -0.000016846 46 1 -0.000014217 -0.000018431 -0.000004680 47 1 0.000007128 0.000022211 -0.000000857 48 1 -0.000004258 0.000010511 0.000006868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166353 RMS 0.000045637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111264 RMS 0.000029169 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= -2.50D-06 DEPred=-2.93D-06 R= 8.54D-01 TightC=F SS= 1.41D+00 RLast= 1.06D-02 DXNew= 3.5676D-01 3.1739D-02 Trust test= 8.54D-01 RLast= 1.06D-02 DXMaxT set to 2.12D-01 ITU= 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00189 0.00297 0.00313 0.00763 0.00958 Eigenvalues --- 0.01085 0.01106 0.01253 0.01504 0.01598 Eigenvalues --- 0.01717 0.01736 0.01794 0.01910 0.02098 Eigenvalues --- 0.02105 0.02151 0.02157 0.02186 0.02186 Eigenvalues --- 0.02201 0.02206 0.02209 0.02213 0.02216 Eigenvalues --- 0.02232 0.02234 0.02245 0.02255 0.02265 Eigenvalues --- 0.02268 0.02367 0.02456 0.02524 0.02551 Eigenvalues --- 0.02895 0.03639 0.04463 0.04752 0.05003 Eigenvalues --- 0.05453 0.05549 0.05617 0.05664 0.05860 Eigenvalues --- 0.07011 0.07923 0.08344 0.09446 0.12689 Eigenvalues --- 0.15636 0.15966 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16017 0.16046 0.16066 0.16368 0.17472 Eigenvalues --- 0.18638 0.19169 0.20617 0.22035 0.22238 Eigenvalues --- 0.22589 0.23010 0.23396 0.23551 0.23705 Eigenvalues --- 0.24056 0.24530 0.24628 0.24856 0.24993 Eigenvalues --- 0.25002 0.25013 0.25180 0.25602 0.26012 Eigenvalues --- 0.26387 0.28282 0.29028 0.29364 0.30417 Eigenvalues --- 0.30817 0.33066 0.34348 0.34512 0.34539 Eigenvalues --- 0.34629 0.34645 0.34792 0.35049 0.35367 Eigenvalues --- 0.35435 0.35492 0.35520 0.35546 0.35583 Eigenvalues --- 0.35605 0.35753 0.35824 0.36053 0.37033 Eigenvalues --- 0.38375 0.38966 0.39862 0.41932 0.42542 Eigenvalues --- 0.43070 0.43305 0.45488 0.45793 0.46373 Eigenvalues --- 0.46728 0.46859 0.47023 0.47118 0.47362 Eigenvalues --- 0.47860 0.48152 0.48310 0.50222 0.52659 Eigenvalues --- 0.52939 0.53850 0.54166 0.56421 0.60025 Eigenvalues --- 0.64475 0.66563 1.29806 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.05585428D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.29471 0.08772 0.00108 -0.34204 -0.14086 RFO-DIIS coefs: 0.04562 0.02652 0.03406 -0.00682 Iteration 1 RMS(Cart)= 0.00420924 RMS(Int)= 0.00000382 Iteration 2 RMS(Cart)= 0.00000774 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27833 0.00000 -0.00001 -0.00006 -0.00007 3.27826 R2 3.24518 -0.00002 -0.00004 0.00000 -0.00004 3.24514 R3 2.55862 -0.00006 0.00005 -0.00006 -0.00000 2.55861 R4 2.53811 0.00008 -0.00016 0.00011 -0.00005 2.53806 R5 2.65452 0.00010 -0.00030 0.00025 -0.00004 2.65448 R6 1.84074 0.00000 -0.00007 0.00005 -0.00003 1.84071 R7 2.54747 -0.00007 0.00023 -0.00034 -0.00012 2.54735 R8 2.54280 0.00000 -0.00006 0.00016 0.00010 2.54290 R9 2.73830 0.00004 0.00005 -0.00001 0.00004 2.73834 R10 2.49352 -0.00002 0.00005 -0.00006 -0.00001 2.49351 R11 2.56900 0.00007 -0.00002 0.00011 0.00009 2.56909 R12 2.49450 -0.00002 0.00025 -0.00031 -0.00007 2.49443 R13 2.45914 0.00004 0.00003 0.00004 0.00007 2.45922 R14 2.61008 0.00001 0.00007 -0.00006 0.00001 2.61009 R15 2.18785 0.00010 0.00001 0.00004 0.00005 2.18790 R16 2.04215 -0.00001 0.00010 -0.00012 -0.00002 2.04213 R17 2.04381 -0.00001 0.00002 -0.00004 -0.00001 2.04380 R18 2.92939 0.00001 0.00028 -0.00013 0.00015 2.92954 R19 2.06237 -0.00004 -0.00005 -0.00003 -0.00008 2.06228 R20 2.06266 -0.00002 -0.00000 -0.00001 -0.00002 2.06265 R21 2.94752 0.00008 0.00020 0.00010 0.00030 2.94782 R22 2.88014 -0.00001 0.00028 -0.00017 0.00012 2.88026 R23 2.90017 -0.00002 -0.00000 -0.00003 -0.00003 2.90014 R24 2.84729 -0.00004 0.00019 -0.00029 -0.00010 2.84719 R25 2.06577 -0.00003 -0.00007 -0.00004 -0.00011 2.06566 R26 2.06350 -0.00000 0.00002 -0.00001 0.00001 2.06350 R27 2.06377 -0.00002 -0.00009 0.00001 -0.00008 2.06370 R28 2.06416 -0.00000 0.00007 -0.00005 0.00001 2.06417 R29 2.58310 0.00002 -0.00000 0.00005 0.00005 2.58316 R30 2.04057 0.00000 0.00005 -0.00003 0.00002 2.04059 R31 2.78595 0.00003 -0.00006 0.00009 0.00003 2.78598 R32 2.71816 -0.00005 -0.00013 -0.00001 -0.00014 2.71802 R33 2.64721 0.00005 0.00015 -0.00001 0.00014 2.64735 R34 2.64602 0.00006 0.00020 -0.00004 0.00016 2.64618 R35 2.61891 0.00002 -0.00015 0.00010 -0.00005 2.61885 R36 2.04989 -0.00002 0.00000 -0.00003 -0.00003 2.04986 R37 2.64533 0.00004 0.00023 -0.00007 0.00016 2.64549 R38 2.04855 -0.00001 0.00005 -0.00003 0.00001 2.04856 R39 2.64354 0.00003 0.00011 -0.00003 0.00008 2.64362 R40 2.62102 0.00001 -0.00014 0.00009 -0.00005 2.62097 R41 2.04875 -0.00000 0.00007 -0.00004 0.00003 2.04878 R42 2.04814 -0.00001 0.00000 -0.00003 -0.00002 2.04812 R43 2.63469 0.00003 0.00002 -0.00000 0.00002 2.63471 R44 2.63593 -0.00002 0.00001 -0.00002 -0.00001 2.63592 R45 2.62010 -0.00001 0.00014 -0.00008 0.00006 2.62016 R46 2.04521 0.00001 -0.00002 0.00004 0.00002 2.04523 R47 2.61823 0.00003 0.00006 0.00001 0.00007 2.61830 R48 2.62926 -0.00003 -0.00002 -0.00002 -0.00004 2.62922 R49 2.04708 0.00001 0.00002 0.00001 0.00003 2.04711 R50 2.61661 0.00003 -0.00004 0.00004 -0.00000 2.61661 R51 2.04775 -0.00001 0.00001 -0.00002 -0.00001 2.04775 A1 1.56224 -0.00002 0.00026 -0.00025 0.00001 1.56225 A2 1.86960 0.00005 -0.00051 0.00073 0.00022 1.86982 A3 1.91380 0.00009 -0.00059 0.00072 0.00013 1.91392 A4 2.11063 -0.00009 0.00063 -0.00069 -0.00006 2.11056 A5 2.25665 0.00001 0.00003 -0.00005 -0.00002 2.25663 A6 1.79058 -0.00010 0.00116 -0.00130 -0.00014 1.79044 A7 1.78725 -0.00009 0.00091 -0.00099 -0.00009 1.78716 A8 1.95496 -0.00005 -0.00003 -0.00013 -0.00016 1.95480 A9 2.00650 0.00011 -0.00129 0.00143 0.00014 2.00664 A10 2.12420 -0.00006 0.00063 -0.00076 -0.00013 2.12407 A11 2.15247 -0.00005 0.00065 -0.00067 -0.00001 2.15246 A12 1.92662 0.00000 -0.00018 0.00014 -0.00004 1.92659 A13 2.14323 -0.00002 -0.00015 0.00005 -0.00010 2.14313 A14 2.21331 0.00002 0.00033 -0.00020 0.00014 2.21345 A15 1.94524 -0.00010 -0.00001 -0.00020 -0.00021 1.94503 A16 1.90332 0.00002 0.00021 -0.00006 0.00015 1.90348 A17 1.85896 0.00004 0.00028 -0.00012 0.00015 1.85911 A18 1.93153 0.00005 -0.00005 0.00030 0.00024 1.93177 A19 1.91833 0.00003 -0.00014 -0.00000 -0.00014 1.91819 A20 1.90471 -0.00003 -0.00028 0.00008 -0.00020 1.90451 A21 1.91358 -0.00000 0.00008 -0.00026 -0.00018 1.91340 A22 1.93174 -0.00002 0.00013 -0.00010 0.00003 1.93177 A23 1.86650 0.00002 0.00007 0.00008 0.00015 1.86665 A24 1.91980 0.00002 0.00001 0.00006 0.00007 1.91987 A25 1.90620 -0.00004 0.00003 -0.00003 0.00000 1.90620 A26 1.92519 0.00002 -0.00032 0.00024 -0.00008 1.92512 A27 1.93786 0.00000 -0.00026 0.00013 -0.00013 1.93773 A28 1.92870 -0.00008 0.00030 -0.00080 -0.00050 1.92819 A29 1.88658 0.00004 -0.00022 0.00045 0.00023 1.88680 A30 1.91013 0.00006 0.00028 0.00008 0.00035 1.91048 A31 1.91017 -0.00003 -0.00014 0.00013 -0.00002 1.91015 A32 1.88958 0.00000 0.00004 0.00003 0.00008 1.88965 A33 1.91654 0.00004 -0.00021 0.00030 0.00009 1.91662 A34 1.92510 -0.00003 0.00003 -0.00014 -0.00012 1.92498 A35 1.92879 -0.00002 0.00013 -0.00014 -0.00002 1.92878 A36 1.90018 -0.00000 0.00000 -0.00003 -0.00003 1.90015 A37 1.89859 0.00000 -0.00001 0.00007 0.00005 1.89864 A38 1.89409 0.00001 0.00007 -0.00004 0.00003 1.89412 A39 1.98756 0.00004 -0.00017 0.00027 0.00010 1.98766 A40 2.13526 0.00001 0.00045 0.00000 0.00045 2.13571 A41 2.16014 -0.00005 -0.00027 -0.00026 -0.00053 2.15961 A42 1.92599 0.00002 -0.00029 0.00024 -0.00005 1.92594 A43 2.11011 -0.00001 0.00012 -0.00013 -0.00001 2.11009 A44 2.24684 -0.00001 0.00016 -0.00011 0.00005 2.24689 A45 1.99393 0.00001 0.00023 -0.00013 0.00011 1.99404 A46 2.08483 0.00000 -0.00012 0.00007 -0.00006 2.08477 A47 2.20434 -0.00001 -0.00011 0.00006 -0.00005 2.20429 A48 2.11076 0.00000 -0.00007 0.00007 -0.00001 2.11075 A49 2.09085 -0.00001 -0.00008 0.00000 -0.00008 2.09077 A50 2.08158 0.00001 0.00015 -0.00007 0.00008 2.08166 A51 2.10535 -0.00001 -0.00010 0.00004 -0.00006 2.10529 A52 2.09777 0.00001 0.00013 -0.00004 0.00010 2.09787 A53 2.07991 -0.00000 -0.00003 0.00000 -0.00003 2.07988 A54 2.08673 -0.00002 -0.00006 -0.00001 -0.00007 2.08666 A55 2.10332 -0.00001 -0.00006 0.00000 -0.00006 2.10326 A56 2.09310 0.00003 0.00012 0.00001 0.00013 2.09323 A57 2.09031 0.00000 -0.00007 0.00002 -0.00005 2.09026 A58 2.09202 -0.00005 -0.00007 -0.00004 -0.00011 2.09191 A59 2.10085 0.00005 0.00014 0.00002 0.00016 2.10102 A60 2.08728 -0.00004 -0.00008 -0.00004 -0.00011 2.08717 A61 2.09283 0.00003 0.00012 0.00002 0.00014 2.09297 A62 2.10307 0.00000 -0.00004 0.00002 -0.00003 2.10304 A63 2.10453 0.00001 -0.00006 0.00006 -0.00000 2.10453 A64 2.08341 -0.00000 0.00014 -0.00010 0.00004 2.08345 A65 2.09522 -0.00001 -0.00008 0.00004 -0.00003 2.09519 A66 2.10599 0.00003 0.00016 -0.00008 0.00008 2.10606 A67 2.12988 -0.00001 -0.00006 0.00006 -0.00000 2.12987 A68 2.04688 -0.00001 -0.00008 0.00002 -0.00006 2.04681 A69 2.08798 0.00001 0.00007 -0.00001 0.00007 2.08805 A70 2.09448 0.00001 -0.00015 0.00008 -0.00007 2.09441 A71 2.10071 -0.00002 0.00007 -0.00007 0.00000 2.10072 A72 2.06859 -0.00001 0.00008 -0.00005 0.00003 2.06862 A73 2.07355 0.00002 0.00004 0.00004 0.00008 2.07363 A74 2.14104 -0.00001 -0.00012 0.00001 -0.00011 2.14094 A75 2.06268 0.00001 0.00007 0.00001 0.00008 2.06275 A76 2.09679 0.00000 -0.00010 0.00003 -0.00007 2.09672 A77 2.12372 -0.00001 0.00003 -0.00004 -0.00001 2.12371 A78 2.07878 -0.00001 -0.00003 -0.00002 -0.00005 2.07873 A79 2.12414 -0.00001 0.00006 -0.00004 0.00002 2.12416 A80 2.08026 0.00002 -0.00002 0.00006 0.00004 2.08030 A81 2.07896 -0.00003 -0.00007 0.00002 -0.00006 2.07890 A82 2.05515 0.00001 -0.00002 0.00000 -0.00002 2.05513 A83 2.14901 0.00002 0.00009 -0.00002 0.00007 2.14909 A84 3.14235 -0.00011 0.00041 -0.00191 -0.00150 3.14086 A85 3.14132 0.00007 0.00022 0.00272 0.00294 3.14427 D1 -0.00109 0.00004 0.00089 -0.00020 0.00069 -0.00040 D2 3.11866 0.00003 0.00127 0.00027 0.00154 3.12020 D3 0.00809 -0.00004 -0.00074 -0.00004 -0.00078 0.00731 D4 -3.11167 -0.00001 -0.00015 0.00003 -0.00012 -3.11179 D5 1.21951 0.00001 0.00227 0.00003 0.00231 1.22182 D6 -0.90142 -0.00000 0.00212 0.00019 0.00232 -0.89910 D7 -2.99899 -0.00002 0.00239 -0.00009 0.00230 -2.99669 D8 0.00667 -0.00001 -0.00046 0.00025 -0.00021 0.00646 D9 3.08473 -0.00001 0.00067 -0.00019 0.00048 3.08521 D10 -0.00803 0.00001 0.00039 -0.00023 0.00016 -0.00787 D11 3.14095 0.00001 -0.00005 0.00014 0.00009 3.14104 D12 -3.07920 0.00001 -0.00089 0.00028 -0.00060 -3.07980 D13 0.06978 0.00002 -0.00133 0.00066 -0.00067 0.06912 D14 -1.57577 -0.00000 -0.00088 0.00030 -0.00058 -1.57635 D15 2.56982 -0.00001 -0.00095 0.00010 -0.00085 2.56896 D16 0.51650 -0.00000 -0.00088 0.00010 -0.00078 0.51572 D17 1.48849 -0.00001 0.00047 -0.00021 0.00026 1.48875 D18 -0.64911 -0.00001 0.00040 -0.00041 -0.00001 -0.64912 D19 -2.70242 -0.00001 0.00047 -0.00041 0.00006 -2.70236 D20 -0.00339 0.00001 0.00040 -0.00020 0.00020 -0.00319 D21 3.13160 0.00000 -0.00002 0.00014 0.00012 3.13172 D22 -0.00121 -0.00001 -0.00018 0.00007 -0.00011 -0.00132 D23 -3.13608 -0.00000 0.00024 -0.00027 -0.00003 -3.13611 D24 0.00547 0.00000 -0.00013 0.00009 -0.00003 0.00544 D25 3.13931 -0.00001 0.00033 -0.00030 0.00003 3.13934 D26 -0.00624 -0.00003 -0.00078 0.00038 -0.00040 -0.00664 D27 -3.12563 -0.00002 -0.00118 -0.00009 -0.00127 -3.12691 D28 0.01286 -0.00001 0.00020 -0.00043 -0.00022 0.01263 D29 3.14097 0.00000 0.00018 -0.00021 -0.00003 3.14094 D30 0.94004 0.00002 0.00206 -0.00011 0.00195 0.94199 D31 3.06813 0.00001 0.00229 -0.00037 0.00192 3.07005 D32 -1.09984 0.00002 0.00192 -0.00005 0.00187 -1.09797 D33 3.06133 0.00000 0.00229 -0.00012 0.00217 3.06350 D34 -1.09376 -0.00001 0.00251 -0.00038 0.00213 -1.09162 D35 1.02146 0.00000 0.00214 -0.00006 0.00208 1.02355 D36 -1.11679 0.00002 0.00182 0.00017 0.00198 -1.11480 D37 1.01131 0.00001 0.00204 -0.00009 0.00195 1.01326 D38 3.12653 0.00002 0.00167 0.00023 0.00190 3.12843 D39 -1.00826 -0.00002 0.00064 0.00018 0.00082 -1.00744 D40 1.11472 0.00001 0.00102 -0.00018 0.00083 1.11555 D41 -3.10360 -0.00002 0.00111 -0.00033 0.00077 -3.10283 D42 -3.12552 -0.00002 0.00044 0.00053 0.00097 -3.12454 D43 -1.00254 0.00001 0.00082 0.00017 0.00099 -1.00155 D44 1.06232 -0.00001 0.00091 0.00002 0.00093 1.06325 D45 1.05386 0.00000 0.00060 0.00037 0.00097 1.05484 D46 -3.10634 0.00003 0.00098 0.00001 0.00099 -3.10535 D47 -1.04148 0.00001 0.00107 -0.00015 0.00093 -1.04055 D48 -0.02341 0.00001 0.00089 0.00007 0.00095 -0.02245 D49 -3.13210 0.00000 0.00032 0.00025 0.00058 -3.13153 D50 2.04608 -0.00001 0.00104 -0.00021 0.00083 2.04691 D51 -1.06262 -0.00001 0.00048 -0.00003 0.00045 -1.06217 D52 -2.12517 0.00001 0.00087 0.00000 0.00087 -2.12430 D53 1.04932 0.00001 0.00031 0.00019 0.00049 1.04981 D54 1.01007 -0.00002 -0.00010 0.00043 0.00033 1.01040 D55 3.10425 -0.00002 -0.00021 0.00049 0.00027 3.10452 D56 -1.08448 -0.00004 -0.00003 0.00024 0.00022 -1.08426 D57 -1.12373 0.00003 -0.00049 0.00130 0.00081 -1.12292 D58 0.97045 0.00003 -0.00060 0.00136 0.00075 0.97121 D59 3.06491 0.00002 -0.00042 0.00112 0.00070 3.06561 D60 3.09133 0.00001 -0.00062 0.00114 0.00052 3.09185 D61 -1.09767 0.00001 -0.00074 0.00120 0.00046 -1.09721 D62 0.99679 -0.00000 -0.00055 0.00096 0.00041 0.99720 D63 2.36272 -0.00001 -0.00495 -0.00041 -0.00536 2.35737 D64 -0.80289 -0.00001 -0.00453 0.00011 -0.00442 -0.80731 D65 -1.78119 -0.00001 -0.00489 -0.00073 -0.00562 -1.78680 D66 1.33638 -0.00002 -0.00447 -0.00021 -0.00468 1.33171 D67 0.29970 -0.00001 -0.00488 -0.00051 -0.00539 0.29431 D68 -2.86592 -0.00002 -0.00446 0.00001 -0.00445 -2.87037 D69 -0.01344 0.00004 0.00047 0.00027 0.00074 -0.01270 D70 -3.14047 0.00003 0.00049 0.00003 0.00053 -3.13994 D71 3.10415 0.00001 -0.00017 0.00018 0.00001 3.10416 D72 -0.02288 -0.00000 -0.00015 -0.00005 -0.00020 -0.02309 D73 2.85645 -0.00000 0.00072 0.00006 0.00078 2.85723 D74 -0.28666 -0.00000 0.00066 0.00018 0.00083 -0.28583 D75 -0.30039 0.00001 0.00070 0.00031 0.00101 -0.29939 D76 2.83969 0.00001 0.00063 0.00042 0.00105 2.84074 D77 3.12820 0.00000 -0.00013 0.00014 0.00001 3.12821 D78 -0.03255 0.00001 0.00001 0.00017 0.00018 -0.03237 D79 -0.01189 -0.00000 -0.00006 0.00003 -0.00003 -0.01192 D80 3.11055 0.00000 0.00008 0.00005 0.00013 3.11068 D81 -3.13163 -0.00000 0.00006 -0.00012 -0.00006 -3.13169 D82 0.00237 -0.00000 -0.00002 -0.00006 -0.00007 0.00230 D83 0.00848 -0.00000 -0.00001 -0.00001 -0.00002 0.00846 D84 -3.14071 -0.00000 -0.00008 0.00006 -0.00003 -3.14074 D85 0.00697 0.00000 0.00006 0.00003 0.00009 0.00706 D86 3.13910 0.00000 0.00015 -0.00006 0.00009 3.13919 D87 -3.11566 -0.00000 -0.00009 0.00001 -0.00008 -3.11574 D88 0.01647 -0.00000 0.00000 -0.00008 -0.00008 0.01639 D89 3.13927 -0.00001 0.00012 -0.00024 -0.00012 3.13915 D90 0.00143 -0.00000 0.00001 -0.00011 -0.00010 0.00133 D91 0.00709 -0.00000 0.00003 -0.00015 -0.00012 0.00697 D92 -3.13075 -0.00000 -0.00008 -0.00002 -0.00010 -3.13085 D93 3.14056 0.00001 -0.00019 0.00026 0.00007 3.14063 D94 0.00229 0.00000 -0.00007 0.00013 0.00006 0.00235 D95 -0.00479 0.00000 -0.00007 0.00013 0.00005 -0.00473 D96 3.14013 0.00000 0.00005 -0.00000 0.00004 3.14017 D97 -0.00023 -0.00000 0.00007 -0.00007 0.00001 -0.00023 D98 -3.13418 -0.00000 0.00015 -0.00013 0.00002 -3.13416 D99 3.13801 0.00000 -0.00005 0.00006 0.00002 3.13803 D100 0.00407 0.00000 0.00003 -0.00000 0.00003 0.00410 D101 -3.11009 -0.00000 -0.00025 0.00001 -0.00023 -3.11032 D102 0.02525 0.00000 -0.00027 0.00021 -0.00006 0.02520 D103 0.00013 -0.00000 0.00029 -0.00016 0.00013 0.00025 D104 3.13547 0.00001 0.00027 0.00004 0.00031 3.13577 D105 -0.02046 -0.00000 0.00046 -0.00023 0.00023 -0.02024 D106 3.10832 0.00000 0.00006 0.00009 0.00016 3.10848 D107 -3.13022 -0.00001 -0.00009 -0.00005 -0.00014 -3.13036 D108 -0.00144 0.00000 -0.00048 0.00028 -0.00021 -0.00165 D109 3.14067 0.00000 -0.00017 0.00018 0.00001 3.14068 D110 0.00131 -0.00000 0.00013 -0.00013 0.00000 0.00132 D111 0.00535 -0.00001 -0.00014 -0.00002 -0.00017 0.00518 D112 -3.13401 -0.00001 0.00016 -0.00033 -0.00017 -3.13418 D113 -3.14079 0.00000 -0.00008 0.00000 -0.00007 -3.14086 D114 0.00000 -0.00000 0.00015 -0.00019 -0.00004 -0.00004 D115 -0.00144 0.00000 -0.00037 0.00031 -0.00006 -0.00150 D116 3.13935 0.00000 -0.00015 0.00012 -0.00003 3.13932 D117 0.00014 -0.00000 0.00018 -0.00020 -0.00001 0.00012 D118 3.14059 -0.00000 0.00021 -0.00019 0.00002 3.14061 D119 -3.14064 -0.00000 -0.00005 0.00000 -0.00005 -3.14069 D120 -0.00019 0.00000 -0.00003 0.00001 -0.00002 -0.00020 D121 3.13026 0.00001 -0.00014 0.00023 0.00009 3.13035 D122 0.00132 0.00000 0.00025 -0.00010 0.00015 0.00147 D123 -0.01022 0.00001 -0.00016 0.00022 0.00006 -0.01017 D124 -3.13917 -0.00000 0.00023 -0.00010 0.00012 -3.13905 Item Value Threshold Converged? Maximum Force 0.000111 0.000002 NO RMS Force 0.000029 0.000001 NO Maximum Displacement 0.020108 0.000006 NO RMS Displacement 0.004211 0.000004 NO Predicted change in Energy=-9.659469D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965580 7.936178 6.658881 2 9 0 -2.015721 10.803540 2.892384 3 9 0 2.342355 9.537521 -0.063689 4 8 0 1.106721 8.408792 4.433915 5 7 0 1.138338 11.163712 5.059855 6 7 0 2.181693 10.891980 5.868975 7 7 0 2.713588 12.542416 4.420818 8 7 0 -0.482107 7.357283 6.490258 9 7 0 3.711851 4.234852 12.046205 10 6 0 3.099235 11.742956 5.450570 11 6 0 1.474525 12.143784 4.201249 12 6 0 -0.084686 10.390319 5.136478 13 6 0 -0.045234 9.171317 4.179538 14 6 0 -1.330272 8.306440 4.363956 15 6 0 -1.304263 7.078528 3.443723 16 6 0 -1.462573 7.857734 5.796158 17 6 0 -2.196909 7.247058 8.031185 18 6 0 -0.876418 7.011331 7.767972 19 6 0 2.938920 4.707975 11.325650 20 6 0 0.107755 6.426472 8.696865 21 6 0 -0.143306 6.376037 10.074179 22 6 0 0.779498 5.810524 10.939728 23 6 0 1.976718 5.293181 10.430972 24 6 0 2.243888 5.346407 9.058810 25 6 0 1.311581 5.910922 8.201040 26 6 0 0.057643 9.665593 2.741416 27 6 0 1.170937 9.356461 1.961106 28 6 0 1.259666 9.848321 0.667791 29 6 0 0.279170 10.647801 0.102823 30 6 0 -0.836408 10.962436 0.872413 31 6 0 -0.924833 10.469453 2.163304 32 1 0 4.077495 11.793078 5.906967 33 1 0 0.792612 12.528106 3.454925 34 1 0 0.983099 7.982710 5.301078 35 1 0 -2.195740 8.927204 4.118010 36 1 0 -2.754111 7.037973 8.932214 37 1 0 -1.058026 6.796770 10.477826 38 1 0 0.584283 5.774487 12.005448 39 1 0 3.174057 4.944685 8.673038 40 1 0 1.507873 5.949809 7.135855 41 1 0 1.962478 8.740360 2.367587 42 1 0 0.391637 11.011516 -0.911362 43 1 0 -1.636652 11.583761 0.487964 44 1 0 -0.931114 11.037766 4.901243 45 1 0 -0.171875 10.049061 6.169593 46 1 0 -0.414430 6.480174 3.649987 47 1 0 -2.190483 6.462262 3.609333 48 1 0 -1.286234 7.385962 2.395722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828094 0.000000 3 F 8.713863 5.416087 0.000000 4 O 4.664490 4.226201 4.798881 0.000000 5 N 5.460403 3.843923 5.508617 2.825311 0.000000 6 N 5.987915 5.146474 6.087436 3.062872 1.347999 7 N 7.647175 5.265564 5.410916 4.434979 2.188745 8 N 2.555619 5.212807 7.462255 2.803318 4.377305 9 N 9.344044 12.639034 13.290725 9.063964 10.170603 10 C 7.261786 5.795652 5.986975 4.015015 2.081657 11 C 6.592301 3.961212 5.073010 3.760263 1.345647 12 C 4.079224 2.989249 5.801684 2.416504 1.449067 13 C 4.025063 2.864217 4.882588 1.404688 2.478999 14 C 2.842183 2.978401 5.882839 2.440144 3.839572 15 C 3.719244 3.832213 5.625514 2.926247 5.026620 16 C 1.734783 4.173206 7.185887 2.959839 4.270407 17 C 1.717254 6.252093 9.559191 5.020354 5.940779 18 C 2.539690 6.280941 8.836122 4.123309 5.351206 19 C 8.189210 11.524945 12.385373 8.034241 9.174902 20 C 3.984718 7.573630 9.561348 4.806275 6.060643 21 C 4.697184 8.642158 10.906414 6.124316 7.050383 22 C 6.072040 9.874371 11.722126 7.013108 7.959793 23 C 6.755770 10.155488 11.326343 6.813856 8.000933 24 C 6.293261 9.270889 10.039678 5.662245 7.145273 25 C 4.977351 7.949243 9.084077 4.524661 6.122814 26 C 5.241877 2.369927 3.620073 2.354710 2.964358 27 C 6.418494 3.621616 2.346230 2.648959 3.587404 28 C 7.576420 4.073011 1.343084 4.034764 4.586415 29 C 7.801487 3.615582 2.348867 4.945336 5.057322 30 C 6.868392 2.344421 3.607105 4.793865 4.634092 31 C 5.549084 1.353960 4.062329 3.678207 3.623352 32 H 8.065107 6.869802 6.614151 4.738014 3.122875 33 H 6.743525 3.343249 4.870929 4.245684 2.134689 34 H 4.175866 4.769885 5.748542 0.974064 3.193910 35 H 2.833868 2.248378 6.201081 3.357796 4.123726 36 H 2.453474 7.155715 10.637104 6.084395 6.867899 37 H 4.418298 8.631935 11.410427 6.619185 7.297164 38 H 6.772018 10.728436 12.763828 8.033718 8.808631 39 H 7.120464 9.730156 9.905366 5.851845 7.474994 40 H 4.917819 7.347208 8.087118 3.675324 5.624155 41 H 6.583895 4.512005 2.586672 2.260967 3.714856 42 H 8.833865 4.506341 2.587762 5.988113 6.019647 43 H 7.290481 2.556105 4.508205 5.759951 5.364624 44 H 4.104654 2.294940 6.133261 3.358968 2.079340 45 H 3.536730 3.835245 6.740685 2.708850 2.047102 46 H 4.204967 4.672214 5.544243 2.578373 5.131700 47 H 3.474614 4.403549 6.595069 3.916691 5.940429 48 H 4.614917 3.529683 4.883090 3.305547 5.219918 6 7 8 9 10 6 N 0.000000 7 N 2.259206 0.000000 8 N 4.469441 6.432779 0.000000 9 N 9.209610 11.320719 7.629378 0.000000 10 C 1.319510 1.359504 5.756829 10.012458 0.000000 11 C 2.201910 1.319998 5.654959 11.362225 2.088336 12 C 2.434068 3.601947 3.345141 10.002389 3.473561 13 C 3.282389 4.362754 2.970018 10.018424 4.256351 14 C 4.613458 5.856580 2.478194 10.050761 5.710595 15 C 5.707552 6.852146 3.167810 10.356186 6.721243 16 C 4.742639 6.424805 1.301361 8.886115 6.002039 17 C 6.093666 8.073943 2.308063 7.752885 7.410925 18 C 5.293171 7.394896 1.381201 6.860344 6.600336 19 C 8.281945 10.445380 6.488704 1.157785 9.166964 20 C 5.677935 7.904412 2.466467 5.386166 6.910310 21 C 6.594172 8.840055 3.731236 4.830714 7.790741 22 C 7.314361 9.568452 4.876669 3.507952 8.408673 23 C 7.224983 9.445441 5.082870 2.596098 8.225816 24 C 6.397835 8.574039 4.251133 3.509273 7.393704 25 C 5.568353 7.760954 2.869852 4.832785 6.691293 26 C 3.974573 4.260345 4.435475 11.376523 4.572333 27 C 4.318667 4.310483 5.219434 11.592944 4.646509 28 C 5.384391 4.843268 6.568117 12.922559 5.463390 29 C 6.076818 5.306697 7.225398 13.984048 6.144146 30 C 5.837767 5.262128 6.684523 13.813062 6.087530 31 C 4.853971 4.757274 5.348284 12.571429 5.349865 32 H 2.099402 2.151834 6.387995 9.744266 1.080650 33 H 3.230184 2.150186 6.129891 12.292685 3.149535 34 H 3.197340 4.955842 1.987998 8.184698 4.317386 35 H 5.107655 6.104339 3.320956 10.944134 6.143365 36 H 6.971295 8.974815 3.350688 7.704745 8.277702 37 H 6.964770 9.161052 4.067745 5.636929 8.186628 38 H 8.148420 10.385828 5.836073 3.486233 9.214881 39 H 6.649652 8.718883 4.894149 3.488745 7.523721 40 H 5.146268 7.231020 2.521467 5.648906 6.239645 41 H 4.115488 4.385836 4.988519 10.818298 4.451133 42 H 7.013669 6.013921 8.300652 14.994850 6.952716 43 H 6.634274 5.942301 7.431260 14.703941 6.861590 44 H 3.263024 3.972233 4.033922 10.903543 4.128288 45 H 2.517968 4.195346 2.728504 9.133615 3.753190 46 H 5.579228 6.865089 2.973388 9.621026 6.579119 47 H 6.621503 7.853451 3.466892 10.534691 7.697856 48 H 6.031762 6.832906 4.172849 11.315572 6.895493 11 12 13 14 15 11 C 0.000000 12 C 2.525951 0.000000 13 C 3.338517 1.550244 0.000000 14 C 4.755898 2.547710 1.559919 0.000000 15 C 5.826862 3.914173 2.550754 1.534690 0.000000 16 C 5.435118 2.957657 2.519487 1.506666 2.483179 17 C 7.219817 4.766645 4.813280 3.914322 4.676540 18 C 6.677613 4.355360 4.270043 3.670234 4.345883 19 C 10.401577 8.929562 8.938318 8.924133 9.260071 20 C 7.400424 5.331555 5.288084 4.937236 5.478547 21 C 8.389016 6.363866 6.524570 6.143451 6.767885 22 C 9.273637 7.443054 7.594425 7.343127 7.882893 23 C 9.273209 7.632947 7.629460 7.538210 7.923002 24 C 8.390003 6.800588 6.608882 6.601369 6.864315 25 C 7.407661 5.604114 5.351971 5.238426 5.553198 26 C 3.206259 2.506353 1.524167 2.531056 3.006813 27 C 3.588813 3.567694 2.536689 3.623849 3.676105 28 C 4.219081 4.697894 3.807028 4.769362 4.685219 29 C 4.523708 5.053353 4.347970 5.121478 5.138928 30 C 4.221036 4.367454 3.843324 4.414645 4.681374 31 C 3.565604 3.090611 2.554222 3.112214 3.644421 32 H 3.131760 4.459275 5.182136 6.616757 7.566893 33 H 1.081531 2.857867 3.534838 4.812010 5.839084 34 H 4.331934 2.638908 1.930830 2.516880 3.082099 35 H 4.881000 2.763066 2.165192 1.093102 2.160324 36 H 8.144488 5.724654 5.871720 4.950283 5.676904 37 H 8.625531 6.510836 6.806809 6.303382 7.044049 38 H 10.112665 8.302781 8.554509 8.274582 8.863987 39 H 8.643629 7.265094 6.958433 7.082271 7.207938 40 H 6.854076 5.123659 4.640050 4.614347 4.776396 41 H 3.896628 3.818377 2.738576 3.875047 3.819863 42 H 5.347286 6.098290 5.430879 6.173442 6.108292 43 H 4.876631 5.043965 4.688306 5.085077 5.398529 44 H 2.738680 1.091313 2.188441 2.812142 4.235465 45 H 3.312533 1.091506 2.178713 2.763862 4.187688 46 H 5.995708 4.196143 2.767486 2.164201 1.091959 47 H 6.786924 4.711283 3.502315 2.170348 1.092061 48 H 5.789524 4.240474 2.812396 2.173284 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.430539 0.000000 18 C 2.224416 1.366948 0.000000 19 C 7.737533 6.608872 5.702572 0.000000 20 C 3.595628 2.535344 1.474279 4.228385 0.000000 21 C 4.715650 3.024862 2.501928 3.721388 1.400918 22 C 5.972794 4.402528 3.774127 2.455128 2.420964 23 C 6.315629 5.195747 4.264270 1.438314 2.790072 24 C 5.539812 4.938539 3.764910 2.455449 2.420870 25 C 4.155654 3.758140 2.487124 3.722702 1.400297 26 C 3.861458 6.238107 5.760542 10.323217 6.779512 27 C 4.887657 7.255194 6.588702 10.603249 7.421971 28 C 6.137847 8.540143 7.938761 11.951276 8.803521 29 C 6.575121 8.975241 8.562348 12.973344 9.576354 30 C 5.854445 8.179426 7.947425 12.753100 9.093320 31 C 4.506425 6.814252 6.585838 11.492250 7.752378 32 H 6.796438 8.034100 7.132300 8.992062 7.234835 33 H 5.690308 7.600583 7.198808 11.300859 8.073222 34 H 2.498407 4.255247 3.238356 7.130541 3.836597 35 H 2.120726 4.258618 4.328210 9.803913 5.703128 36 H 3.489258 1.079834 2.209502 6.600609 2.935915 37 H 4.817397 2.736031 2.724394 4.588840 2.160552 38 H 6.861838 5.069346 4.649692 2.672805 3.405714 39 H 6.185518 5.878790 4.636433 2.673513 3.405652 40 H 3.776045 4.026150 2.685375 4.598308 2.150416 41 H 4.925963 7.183788 6.341375 9.872207 6.989553 42 H 7.640370 10.041955 9.640554 13.998848 10.649941 43 H 6.487719 8.719006 8.630387 13.625995 9.850210 44 H 3.346030 5.076243 4.943006 9.814093 6.062180 45 H 2.570460 3.926513 3.504140 8.049172 4.425884 46 H 2.757232 4.791684 4.177721 8.561627 5.074104 47 H 2.694327 4.490960 4.395739 9.430263 5.582666 48 H 3.437532 5.710259 5.400867 10.235583 6.524433 21 22 23 24 25 21 C 0.000000 22 C 1.385838 0.000000 23 C 2.407152 1.399933 0.000000 24 C 2.791023 2.428517 1.398943 0.000000 25 C 2.416957 2.791703 2.407616 1.386955 0.000000 26 C 8.039339 9.088176 9.051525 7.958926 6.743693 27 C 8.742547 9.661395 9.428583 8.222480 7.129397 28 C 10.124486 11.047491 10.797368 9.573146 8.500331 29 C 10.856077 11.878051 11.756883 10.591251 9.438485 30 C 10.304754 11.423843 11.463865 10.394475 9.156442 31 C 8.941409 10.081468 10.176794 9.156113 7.888980 32 H 8.032755 8.485071 8.193202 7.406471 6.892954 33 H 9.085066 10.057254 10.119856 9.224236 8.159783 34 H 5.160687 6.046009 5.876791 4.760277 3.579104 35 H 6.796829 8.068555 8.394583 7.546119 6.170121 36 H 2.925500 4.245367 5.260354 5.278013 4.281905 37 H 1.084739 2.136008 3.387130 3.875538 3.403457 38 H 2.149662 1.084051 2.156271 3.408844 3.875706 39 H 3.875160 3.409028 2.155319 1.084165 2.150631 40 H 3.397324 3.875485 3.392459 2.145593 1.083818 41 H 8.331622 9.135918 8.769347 7.508035 6.516024 42 H 11.935491 12.947938 12.800796 11.615878 10.483235 43 H 11.011176 12.182258 12.308178 11.288161 10.018219 44 H 7.007969 8.167836 8.487264 7.730302 6.496373 45 H 5.360757 6.451705 6.737522 6.024819 4.842686 46 H 6.430754 7.417157 7.287544 6.132491 4.900534 47 H 6.781785 7.936009 8.078804 7.113760 5.801051 48 H 7.828469 8.930246 8.921426 7.811420 6.528866 26 27 28 29 30 26 C 0.000000 27 C 1.394227 0.000000 28 C 2.403782 1.386528 0.000000 29 C 2.824178 2.432287 1.385543 0.000000 30 C 2.444239 2.791746 2.382573 1.391323 0.000000 31 C 1.394871 2.381572 2.719265 2.393118 1.384648 32 H 5.541310 5.473117 6.258691 7.030435 7.084007 33 H 3.040272 3.526182 3.894548 3.877597 3.431384 34 H 3.200067 3.616336 5.002433 5.883882 5.639365 35 H 2.741891 4.021320 4.969135 5.020694 4.064954 36 H 7.289466 8.329330 9.607764 10.009485 9.167299 37 H 8.326277 9.168141 10.531877 11.147162 10.472146 38 H 10.061826 10.680052 12.066264 12.865254 12.364370 39 H 8.196532 8.278061 9.580945 10.693666 10.637054 40 H 5.934754 6.204582 7.556179 8.546600 8.357799 41 H 2.150395 1.082287 2.147283 3.406025 3.873878 42 H 3.907153 3.405523 2.144813 1.083286 2.166185 43 H 3.409993 3.874734 3.381235 2.166732 1.083621 44 H 2.743237 3.986203 4.912882 4.964040 4.030647 45 H 3.457184 4.471488 5.688535 6.112907 5.416270 46 H 3.345930 3.693066 4.800052 5.516572 5.289958 47 H 4.008576 4.732038 5.658762 5.992790 5.438365 48 H 2.668750 3.179535 3.940883 4.283395 3.913308 31 32 33 34 35 31 C 0.000000 32 H 6.386728 0.000000 33 H 2.975896 4.164521 0.000000 34 H 4.435055 4.945836 4.909703 0.000000 35 H 2.795463 7.125103 4.726143 3.520900 0.000000 36 H 7.806372 8.856296 8.527690 5.295698 5.201685 37 H 9.090523 8.498790 9.251714 5.689584 6.802970 38 H 11.008539 9.252969 10.897991 7.069929 8.937552 39 H 9.471040 7.440957 9.508326 5.039843 8.089713 40 H 7.146433 6.500533 7.571977 2.788276 5.629300 41 H 3.371655 5.130263 4.110707 3.184115 4.515493 42 H 3.388288 7.790122 4.639535 6.936706 6.027724 43 H 2.134275 7.877873 3.949173 6.557188 4.532892 44 H 2.796307 5.164121 2.698922 3.627319 2.582093 45 H 4.098052 4.600839 3.800700 2.521525 3.092504 46 H 4.287783 7.314253 6.170290 2.633780 3.062690 47 H 4.444147 8.543083 6.761446 3.904534 2.516887 48 H 3.113284 7.779531 5.646694 3.734577 2.483728 36 37 38 39 40 36 H 0.000000 37 H 2.307336 0.000000 38 H 4.710207 2.464929 0.000000 39 H 6.292234 4.959637 4.301215 0.000000 40 H 4.751369 4.297668 4.959505 2.479794 0.000000 41 H 8.260670 8.870004 10.177632 7.458806 5.543485 42 H 11.071619 12.230257 13.939425 11.679427 9.572072 43 H 9.654960 11.092674 13.089410 11.585149 9.264119 44 H 5.964091 7.007170 8.970410 8.258601 6.068727 45 H 4.833907 5.470240 7.273305 6.596753 4.534213 46 H 5.804064 6.865408 8.444474 6.361290 4.015944 47 H 5.383509 6.969257 8.869448 7.531430 5.135835 48 H 6.708314 8.106764 9.921820 8.078287 5.686688 41 42 43 44 45 41 H 0.000000 42 H 4.286863 0.000000 43 H 4.956979 2.529729 0.000000 44 H 4.479996 5.961269 4.502546 0.000000 45 H 4.552298 7.168249 6.064798 1.778396 0.000000 46 H 3.521745 6.479869 6.126892 4.754392 4.375408 47 H 4.896811 6.913735 6.023240 4.918360 4.847147 48 H 3.519846 5.186202 4.624267 4.442906 4.751420 46 47 48 46 H 0.000000 47 H 1.776609 0.000000 48 H 1.775859 1.773059 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360017 0.0722834 0.0650400 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8050049638 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.004462 0.001744 -0.001438 Rot= 1.000000 -0.000047 -0.000033 0.000112 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= 39814347. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1279. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1628 131. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1279. Iteration 1 A^-1*A deviation from orthogonality is 3.39D-15 for 2782 2663. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005424 A.U. after 8 cycles NFock= 8 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 -0.000004413 0.000006559 -0.000014137 2 9 0.000032146 -0.000031183 -0.000019425 3 9 0.000072617 -0.000019388 -0.000040354 4 8 0.000030352 -0.000051125 0.000024448 5 7 0.000029437 0.000136117 -0.000037440 6 7 0.000001521 -0.000026002 0.000048535 7 7 0.000067834 0.000060561 -0.000036723 8 7 0.000015364 -0.000023661 0.000001677 9 7 0.000062365 0.000046358 0.000023659 10 6 -0.000069503 -0.000038839 0.000002485 11 6 -0.000013426 -0.000075779 0.000012191 12 6 -0.000049044 -0.000101331 -0.000010390 13 6 -0.000045712 0.000134310 -0.000065355 14 6 -0.000067182 -0.000065138 -0.000033649 15 6 0.000063376 0.000016061 0.000009875 16 6 -0.000002907 0.000039950 -0.000002570 17 6 0.000003476 0.000012538 -0.000030902 18 6 0.000013530 -0.000009552 0.000006899 19 6 -0.000089079 -0.000100703 -0.000019037 20 6 0.000011043 -0.000009959 0.000008166 21 6 -0.000018206 0.000006993 -0.000043059 22 6 0.000066860 -0.000030871 0.000034510 23 6 -0.000010020 0.000073032 -0.000011766 24 6 0.000052022 -0.000022932 0.000034419 25 6 -0.000043559 0.000017155 0.000000047 26 6 -0.000022354 -0.000003486 0.000044777 27 6 0.000014289 0.000016547 -0.000033698 28 6 -0.000077256 0.000021049 0.000094927 29 6 -0.000005990 -0.000009715 -0.000005904 30 6 0.000002675 0.000006336 -0.000026795 31 6 -0.000023649 0.000004461 0.000070647 32 1 -0.000005334 0.000007266 -0.000004087 33 1 -0.000010808 0.000010668 0.000021562 34 1 0.000027233 -0.000001965 0.000019763 35 1 -0.000011461 -0.000018933 0.000001412 36 1 0.000005684 0.000000147 -0.000006101 37 1 0.000003429 -0.000010592 -0.000006665 38 1 0.000002491 0.000001483 -0.000012968 39 1 -0.000012498 0.000009583 0.000005437 40 1 -0.000009571 0.000004654 0.000002540 41 1 0.000011033 -0.000006092 -0.000010608 42 1 -0.000005430 0.000006178 -0.000000410 43 1 0.000009271 -0.000000320 -0.000004831 44 1 0.000012489 0.000007339 0.000010292 45 1 0.000018158 0.000010123 -0.000004716 46 1 -0.000018422 -0.000012464 -0.000010372 47 1 -0.000013187 0.000003551 0.000000376 48 1 0.000000311 0.000011010 0.000013317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136117 RMS 0.000036625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000122831 RMS 0.000019353 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= -7.02D-07 DEPred=-9.66D-07 R= 7.27D-01 Trust test= 7.27D-01 RLast= 1.55D-02 DXMaxT set to 2.12D-01 ITU= 0 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00121 0.00297 0.00309 0.00765 0.00985 Eigenvalues --- 0.01079 0.01107 0.01253 0.01563 0.01620 Eigenvalues --- 0.01736 0.01794 0.01860 0.02096 0.02100 Eigenvalues --- 0.02125 0.02153 0.02158 0.02185 0.02186 Eigenvalues --- 0.02202 0.02206 0.02209 0.02216 0.02219 Eigenvalues --- 0.02233 0.02243 0.02254 0.02265 0.02268 Eigenvalues --- 0.02364 0.02450 0.02518 0.02541 0.02577 Eigenvalues --- 0.03066 0.04329 0.04533 0.04846 0.05165 Eigenvalues --- 0.05481 0.05605 0.05665 0.05762 0.05860 Eigenvalues --- 0.07017 0.07960 0.08173 0.09455 0.12696 Eigenvalues --- 0.15647 0.15912 0.15980 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16007 0.16024 0.16107 0.16426 0.17250 Eigenvalues --- 0.18685 0.19119 0.20632 0.22029 0.22209 Eigenvalues --- 0.22531 0.22918 0.23416 0.23562 0.23818 Eigenvalues --- 0.24197 0.24552 0.24641 0.24827 0.24983 Eigenvalues --- 0.25002 0.25007 0.25205 0.25374 0.25941 Eigenvalues --- 0.26566 0.28433 0.29027 0.29528 0.30602 Eigenvalues --- 0.31008 0.33021 0.34315 0.34491 0.34545 Eigenvalues --- 0.34618 0.34691 0.34768 0.35049 0.35367 Eigenvalues --- 0.35408 0.35493 0.35530 0.35547 0.35597 Eigenvalues --- 0.35633 0.35750 0.35802 0.36059 0.37018 Eigenvalues --- 0.37863 0.39462 0.39834 0.41911 0.42546 Eigenvalues --- 0.43180 0.43305 0.45098 0.45790 0.46594 Eigenvalues --- 0.46722 0.46909 0.46997 0.47204 0.47478 Eigenvalues --- 0.47776 0.48118 0.49952 0.50764 0.52698 Eigenvalues --- 0.53090 0.53817 0.54232 0.56698 0.60043 Eigenvalues --- 0.64482 0.66423 1.29535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.12547583D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84639 0.59236 -0.08538 -0.22145 -0.18376 RFO-DIIS coefs: -0.07081 0.05556 0.02961 0.02973 0.00775 Iteration 1 RMS(Cart)= 0.00183590 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27826 -0.00002 0.00012 -0.00013 -0.00002 3.27825 R2 3.24514 -0.00000 -0.00008 0.00006 -0.00002 3.24512 R3 2.55861 -0.00004 -0.00001 -0.00002 -0.00004 2.55858 R4 2.53806 0.00009 -0.00007 0.00009 0.00003 2.53809 R5 2.65448 0.00008 -0.00016 0.00020 0.00004 2.65452 R6 1.84071 0.00002 -0.00010 0.00008 -0.00002 1.84070 R7 2.54735 -0.00000 0.00021 -0.00024 -0.00003 2.54732 R8 2.54290 -0.00004 -0.00005 0.00007 0.00002 2.54292 R9 2.73834 0.00005 0.00017 -0.00010 0.00007 2.73841 R10 2.49351 -0.00002 0.00002 -0.00003 -0.00002 2.49349 R11 2.56909 0.00002 0.00003 0.00003 0.00006 2.56915 R12 2.49443 0.00004 0.00024 -0.00023 0.00001 2.49444 R13 2.45922 0.00003 0.00002 0.00003 0.00004 2.45926 R14 2.61009 0.00000 0.00010 -0.00008 0.00001 2.61011 R15 2.18790 0.00004 0.00004 -0.00001 0.00003 2.18793 R16 2.04213 -0.00000 0.00008 -0.00009 -0.00001 2.04213 R17 2.04380 -0.00001 0.00001 -0.00002 -0.00001 2.04379 R18 2.92954 -0.00002 0.00035 -0.00030 0.00006 2.92959 R19 2.06228 -0.00001 -0.00009 0.00004 -0.00005 2.06224 R20 2.06265 -0.00001 -0.00006 0.00003 -0.00002 2.06262 R21 2.94782 0.00003 0.00020 -0.00001 0.00019 2.94801 R22 2.88026 -0.00007 0.00024 -0.00027 -0.00004 2.88022 R23 2.90014 -0.00003 -0.00001 -0.00004 -0.00005 2.90009 R24 2.84719 -0.00003 0.00019 -0.00024 -0.00005 2.84714 R25 2.06566 -0.00000 -0.00010 0.00005 -0.00005 2.06561 R26 2.06350 -0.00001 0.00001 -0.00002 -0.00001 2.06349 R27 2.06370 0.00001 -0.00009 0.00007 -0.00002 2.06367 R28 2.06417 -0.00001 0.00007 -0.00007 -0.00000 2.06417 R29 2.58316 0.00001 -0.00000 0.00002 0.00002 2.58318 R30 2.04059 -0.00001 0.00006 -0.00006 0.00000 2.04060 R31 2.78598 0.00002 -0.00004 0.00008 0.00003 2.78602 R32 2.71802 0.00001 -0.00016 0.00010 -0.00006 2.71796 R33 2.64735 -0.00002 0.00019 -0.00014 0.00005 2.64740 R34 2.64618 -0.00003 0.00024 -0.00019 0.00005 2.64623 R35 2.61885 0.00005 -0.00013 0.00014 0.00001 2.61886 R36 2.04986 -0.00001 -0.00001 -0.00001 -0.00002 2.04984 R37 2.64549 -0.00004 0.00025 -0.00021 0.00004 2.64553 R38 2.04856 -0.00001 0.00004 -0.00004 -0.00001 2.04855 R39 2.64362 -0.00002 0.00014 -0.00011 0.00003 2.64365 R40 2.62097 0.00004 -0.00014 0.00014 0.00001 2.62097 R41 2.04878 -0.00002 0.00006 -0.00007 -0.00000 2.04877 R42 2.04812 -0.00000 -0.00000 -0.00001 -0.00001 2.04810 R43 2.63471 0.00001 0.00004 -0.00002 0.00002 2.63473 R44 2.63592 -0.00003 0.00000 -0.00003 -0.00003 2.63589 R45 2.62016 -0.00004 0.00010 -0.00011 -0.00001 2.62015 R46 2.04523 0.00001 -0.00001 0.00003 0.00002 2.04524 R47 2.61830 0.00000 0.00008 -0.00004 0.00004 2.61834 R48 2.62922 -0.00001 -0.00005 0.00002 -0.00003 2.62919 R49 2.04711 0.00000 0.00003 -0.00001 0.00002 2.04713 R50 2.61661 0.00003 -0.00001 0.00003 0.00003 2.61663 R51 2.04775 -0.00001 0.00000 -0.00001 -0.00001 2.04774 A1 1.56225 -0.00002 0.00021 -0.00022 -0.00001 1.56224 A2 1.86982 0.00004 -0.00058 0.00074 0.00016 1.86999 A3 1.91392 0.00003 -0.00044 0.00049 0.00005 1.91397 A4 2.11056 -0.00006 0.00028 -0.00043 -0.00014 2.11042 A5 2.25663 0.00004 0.00018 -0.00009 0.00009 2.25673 A6 1.79044 -0.00003 0.00089 -0.00094 -0.00006 1.79038 A7 1.78716 -0.00005 0.00068 -0.00075 -0.00007 1.78709 A8 1.95480 -0.00001 -0.00009 0.00002 -0.00007 1.95473 A9 2.00664 0.00004 -0.00098 0.00105 0.00007 2.00671 A10 2.12407 -0.00002 0.00048 -0.00052 -0.00004 2.12403 A11 2.15246 -0.00003 0.00049 -0.00053 -0.00003 2.15242 A12 1.92659 0.00001 -0.00014 0.00015 0.00001 1.92659 A13 2.14313 -0.00001 -0.00016 0.00007 -0.00008 2.14304 A14 2.21345 -0.00000 0.00030 -0.00022 0.00008 2.21353 A15 1.94503 -0.00002 0.00001 -0.00014 -0.00013 1.94489 A16 1.90348 -0.00000 0.00034 -0.00025 0.00009 1.90357 A17 1.85911 -0.00001 0.00012 -0.00014 -0.00002 1.85908 A18 1.93177 0.00002 0.00006 0.00010 0.00016 1.93193 A19 1.91819 0.00002 -0.00018 0.00016 -0.00002 1.91817 A20 1.90451 -0.00000 -0.00035 0.00027 -0.00008 1.90443 A21 1.91340 -0.00001 0.00010 -0.00018 -0.00008 1.91332 A22 1.93177 -0.00001 -0.00006 0.00004 -0.00002 1.93175 A23 1.86665 0.00002 0.00004 0.00002 0.00006 1.86671 A24 1.91987 0.00003 0.00004 0.00006 0.00010 1.91997 A25 1.90620 -0.00001 0.00008 -0.00011 -0.00003 1.90617 A26 1.92512 -0.00001 -0.00019 0.00016 -0.00004 1.92508 A27 1.93773 0.00001 -0.00024 0.00019 -0.00005 1.93768 A28 1.92819 -0.00004 0.00012 -0.00038 -0.00025 1.92794 A29 1.88680 0.00001 -0.00004 0.00016 0.00012 1.88693 A30 1.91048 0.00003 0.00038 -0.00014 0.00023 1.91072 A31 1.91015 -0.00001 -0.00020 0.00015 -0.00005 1.91010 A32 1.88965 0.00000 -0.00003 0.00003 -0.00000 1.88965 A33 1.91662 0.00004 -0.00010 0.00024 0.00014 1.91676 A34 1.92498 -0.00002 -0.00005 -0.00005 -0.00011 1.92487 A35 1.92878 -0.00003 0.00007 -0.00015 -0.00008 1.92870 A36 1.90015 -0.00001 0.00002 -0.00002 -0.00000 1.90014 A37 1.89864 0.00000 0.00005 0.00001 0.00005 1.89870 A38 1.89412 0.00001 0.00001 -0.00002 -0.00001 1.89411 A39 1.98766 0.00002 -0.00013 0.00018 0.00005 1.98771 A40 2.13571 -0.00002 0.00015 -0.00006 0.00010 2.13580 A41 2.15961 0.00000 -0.00001 -0.00013 -0.00014 2.15947 A42 1.92594 0.00003 -0.00025 0.00026 0.00001 1.92595 A43 2.11009 -0.00001 0.00013 -0.00013 -0.00001 2.11009 A44 2.24689 -0.00002 0.00012 -0.00013 -0.00001 2.24688 A45 1.99404 -0.00002 0.00026 -0.00023 0.00002 1.99406 A46 2.08477 0.00001 -0.00013 0.00012 -0.00001 2.08476 A47 2.20429 0.00001 -0.00013 0.00012 -0.00001 2.20428 A48 2.11075 0.00002 -0.00007 0.00009 0.00003 2.11078 A49 2.09077 -0.00000 -0.00010 0.00005 -0.00005 2.09073 A50 2.08166 -0.00001 0.00017 -0.00015 0.00002 2.08168 A51 2.10529 0.00001 -0.00011 0.00009 -0.00002 2.10527 A52 2.09787 -0.00001 0.00016 -0.00013 0.00003 2.09790 A53 2.07988 -0.00000 -0.00005 0.00003 -0.00002 2.07986 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-0.89910 -0.00002 0.00014 0.00007 0.00021 -0.89890 D7 -2.99669 -0.00001 0.00038 -0.00016 0.00022 -2.99647 D8 0.00646 -0.00000 -0.00010 -0.00002 -0.00012 0.00634 D9 3.08521 -0.00001 0.00027 -0.00044 -0.00018 3.08503 D10 -0.00787 0.00000 0.00010 -0.00001 0.00009 -0.00779 D11 3.14104 0.00001 0.00013 0.00004 0.00017 3.14121 D12 -3.07980 0.00002 -0.00030 0.00047 0.00017 -3.07963 D13 0.06912 0.00002 -0.00028 0.00052 0.00025 0.06936 D14 -1.57635 0.00000 -0.00036 0.00013 -0.00023 -1.57658 D15 2.56896 -0.00000 -0.00067 0.00027 -0.00040 2.56856 D16 0.51572 0.00000 -0.00050 0.00016 -0.00034 0.51538 D17 1.48875 -0.00001 0.00005 -0.00037 -0.00031 1.48844 D18 -0.64912 -0.00001 -0.00026 -0.00023 -0.00048 -0.64960 D19 -2.70236 -0.00001 -0.00009 -0.00034 -0.00043 -2.70279 D20 -0.00319 0.00000 0.00007 0.00004 0.00011 -0.00308 D21 3.13172 0.00000 -0.00007 0.00012 0.00006 3.13178 D22 -0.00132 -0.00000 -0.00001 -0.00005 -0.00006 -0.00138 D23 -3.13611 0.00000 0.00012 -0.00013 -0.00001 -3.13611 D24 0.00544 -0.00000 -0.00005 0.00003 -0.00002 0.00542 D25 3.13934 -0.00001 -0.00008 -0.00002 -0.00010 3.13924 D26 -0.00664 -0.00000 -0.00008 -0.00010 -0.00018 -0.00682 D27 -3.12691 0.00000 -0.00083 0.00032 -0.00050 -3.12741 D28 0.01263 -0.00000 0.00022 -0.00031 -0.00009 0.01255 D29 3.14094 -0.00000 -0.00003 0.00001 -0.00002 3.14092 D30 0.94199 -0.00000 0.00060 -0.00006 0.00054 0.94253 D31 3.07005 -0.00000 0.00062 -0.00008 0.00053 3.07058 D32 -1.09797 -0.00001 0.00045 0.00007 0.00053 -1.09744 D33 3.06350 -0.00001 0.00108 -0.00041 0.00067 3.06417 D34 -1.09162 -0.00001 0.00110 -0.00044 0.00066 -1.09096 D35 1.02355 -0.00001 0.00093 -0.00028 0.00066 1.02420 D36 -1.11480 0.00001 0.00057 0.00010 0.00066 -1.11414 D37 1.01326 0.00001 0.00058 0.00007 0.00066 1.01391 D38 3.12843 0.00001 0.00042 0.00023 0.00065 3.12908 D39 -1.00744 -0.00001 0.00011 0.00020 0.00031 -1.00713 D40 1.11555 0.00000 0.00051 -0.00012 0.00040 1.11595 D41 -3.10283 -0.00001 0.00053 -0.00020 0.00032 -3.10251 D42 -3.12454 -0.00001 0.00000 0.00035 0.00035 -3.12419 D43 -1.00155 0.00001 0.00040 0.00004 0.00044 -1.00111 D44 1.06325 -0.00000 0.00042 -0.00005 0.00036 1.06362 D45 1.05484 -0.00001 0.00000 0.00035 0.00035 1.05519 D46 -3.10535 0.00001 0.00040 0.00004 0.00044 -3.10491 D47 -1.04055 -0.00000 0.00041 -0.00005 0.00036 -1.04019 D48 -0.02245 -0.00000 0.00000 -0.00016 -0.00015 -0.02261 D49 -3.13153 -0.00000 -0.00056 0.00027 -0.00030 -3.13183 D50 2.04691 -0.00002 0.00019 -0.00041 -0.00023 2.04668 D51 -1.06217 -0.00002 -0.00038 0.00001 -0.00037 -1.06254 D52 -2.12430 0.00000 0.00016 -0.00031 -0.00015 -2.12445 D53 1.04981 0.00000 -0.00040 0.00011 -0.00029 1.04952 D54 1.01040 -0.00001 0.00047 0.00020 0.00067 1.01107 D55 3.10452 -0.00000 0.00040 0.00029 0.00069 3.10521 D56 -1.08426 -0.00001 0.00043 0.00013 0.00056 -1.08369 D57 -1.12292 0.00002 0.00022 0.00065 0.00087 -1.12205 D58 0.97121 0.00002 0.00015 0.00074 0.00089 0.97209 D59 3.06561 0.00001 0.00018 0.00058 0.00076 3.06637 D60 3.09185 0.00001 0.00015 0.00061 0.00076 3.09261 D61 -1.09721 0.00001 0.00008 0.00070 0.00078 -1.09643 D62 0.99720 -0.00000 0.00011 0.00054 0.00065 0.99785 D63 2.35737 -0.00001 -0.00273 0.00015 -0.00258 2.35479 D64 -0.80731 -0.00001 -0.00192 -0.00031 -0.00224 -0.80954 D65 -1.78680 -0.00001 -0.00270 0.00004 -0.00265 -1.78946 D66 1.33171 -0.00001 -0.00189 -0.00042 -0.00231 1.32939 D67 0.29431 -0.00001 -0.00274 0.00016 -0.00258 0.29173 D68 -2.87037 -0.00001 -0.00193 -0.00030 -0.00224 -2.87261 D69 -0.01270 0.00000 -0.00026 0.00057 0.00031 -0.01239 D70 -3.13994 0.00000 0.00001 0.00023 0.00024 -3.13970 D71 3.10416 0.00000 -0.00024 0.00025 0.00002 3.10418 D72 -0.02309 0.00000 0.00003 -0.00008 -0.00005 -0.02314 D73 2.85723 0.00000 0.00040 -0.00002 0.00038 2.85761 D74 -0.28583 0.00000 0.00034 0.00007 0.00041 -0.28541 D75 -0.29939 0.00000 0.00012 0.00033 0.00045 -0.29893 D76 2.84074 0.00000 0.00006 0.00042 0.00049 2.84123 D77 3.12821 0.00000 -0.00012 0.00017 0.00006 3.12827 D78 -0.03237 0.00000 0.00007 0.00006 0.00014 -0.03223 D79 -0.01192 0.00000 -0.00005 0.00008 0.00003 -0.01190 D80 3.11068 0.00000 0.00014 -0.00003 0.00011 3.11079 D81 -3.13169 -0.00000 0.00005 -0.00012 -0.00007 -3.13176 D82 0.00230 -0.00000 -0.00003 -0.00003 -0.00006 0.00224 D83 0.00846 -0.00000 -0.00001 -0.00003 -0.00004 0.00843 D84 -3.14074 -0.00000 -0.00009 0.00006 -0.00002 -3.14076 D85 0.00706 -0.00000 0.00006 -0.00007 -0.00001 0.00705 D86 3.13919 -0.00000 0.00015 -0.00012 0.00003 3.13922 D87 -3.11574 -0.00000 -0.00013 0.00004 -0.00009 -3.11583 D88 0.01639 -0.00000 -0.00004 -0.00001 -0.00005 0.01635 D89 3.13915 0.00000 0.00011 -0.00005 0.00006 3.13921 D90 0.00133 0.00000 -0.00000 0.00000 0.00000 0.00133 D91 0.00697 0.00000 0.00002 -0.00000 0.00002 0.00699 D92 -3.13085 0.00000 -0.00010 0.00006 -0.00004 -3.13089 D93 3.14063 -0.00000 -0.00017 0.00011 -0.00007 3.14056 D94 0.00235 -0.00000 -0.00004 -0.00000 -0.00004 0.00231 D95 -0.00473 -0.00000 -0.00006 0.00005 -0.00001 -0.00475 D96 3.14017 -0.00000 0.00007 -0.00006 0.00001 3.14019 D97 -0.00023 0.00000 0.00006 -0.00003 0.00003 -0.00020 D98 -3.13416 0.00000 0.00014 -0.00012 0.00002 -3.13414 D99 3.13803 0.00000 -0.00007 0.00007 0.00000 3.13804 D100 0.00410 -0.00000 0.00001 -0.00002 -0.00001 0.00409 D101 -3.11032 0.00000 -0.00011 0.00005 -0.00006 -3.11039 D102 0.02520 0.00000 -0.00012 0.00015 0.00002 0.02522 D103 0.00025 0.00000 0.00043 -0.00036 0.00007 0.00033 D104 3.13577 0.00000 0.00042 -0.00026 0.00016 3.13594 D105 -0.02024 -0.00001 0.00041 -0.00044 -0.00003 -0.02026 D106 3.10848 0.00000 -0.00007 0.00014 0.00007 3.10854 D107 -3.13036 -0.00001 -0.00014 -0.00003 -0.00017 -3.13053 D108 -0.00165 0.00000 -0.00062 0.00055 -0.00008 -0.00172 D109 3.14068 -0.00000 -0.00021 0.00020 -0.00000 3.14067 D110 0.00132 -0.00000 0.00006 -0.00011 -0.00005 0.00127 D111 0.00518 -0.00000 -0.00020 0.00010 -0.00009 0.00509 D112 -3.13418 -0.00001 0.00007 -0.00021 -0.00014 -3.13432 D113 -3.14086 0.00000 -0.00011 0.00009 -0.00002 -3.14088 D114 -0.00004 -0.00000 0.00013 -0.00017 -0.00004 -0.00007 D115 -0.00150 0.00000 -0.00038 0.00040 0.00003 -0.00148 D116 3.13932 0.00000 -0.00013 0.00014 0.00001 3.13933 D117 0.00012 -0.00000 0.00019 -0.00022 -0.00003 0.00010 D118 3.14061 -0.00000 0.00019 -0.00020 -0.00001 3.14060 D119 -3.14069 0.00000 -0.00006 0.00005 -0.00001 -3.14070 D120 -0.00020 0.00000 -0.00006 0.00007 0.00000 -0.00020 D121 3.13035 0.00001 -0.00016 0.00031 0.00014 3.13049 D122 0.00147 -0.00000 0.00031 -0.00026 0.00005 0.00152 D123 -0.01017 0.00001 -0.00016 0.00029 0.00013 -0.01004 D124 -3.13905 -0.00000 0.00032 -0.00028 0.00004 -3.13901 Item Value Threshold Converged? Maximum Force 0.000123 0.000002 NO RMS Force 0.000019 0.000001 NO Maximum Displacement 0.009504 0.000006 NO RMS Displacement 0.001836 0.000004 NO Predicted change in Energy=-4.240201D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964446 7.939458 6.659888 2 9 0 -2.016302 10.801844 2.891906 3 9 0 2.343393 9.538774 -0.063047 4 8 0 1.107348 8.409574 4.434534 5 7 0 1.137394 11.164870 5.059343 6 7 0 2.180963 10.894047 5.868464 7 7 0 2.711800 12.544158 4.419440 8 7 0 -0.481982 7.356361 6.490134 9 7 0 3.711482 4.232460 12.045292 10 6 0 3.097992 11.745276 5.449478 11 6 0 1.472903 12.144779 4.200273 12 6 0 -0.085117 10.390648 5.136499 13 6 0 -0.044936 9.171498 4.179730 14 6 0 -1.329659 8.305924 4.363930 15 6 0 -1.302489 7.077709 3.444180 16 6 0 -1.462087 7.858001 5.796339 17 6 0 -2.195967 7.250402 8.032317 18 6 0 -0.876079 7.012071 7.768371 19 6 0 2.937660 4.704749 11.325119 20 6 0 0.107678 6.426161 8.697071 21 6 0 -0.142737 6.376779 10.074569 22 6 0 0.779707 5.810333 10.939900 23 6 0 1.975891 5.290979 10.430695 24 6 0 2.242451 5.343105 9.058357 25 6 0 1.310486 5.908564 8.200831 26 6 0 0.057996 9.665646 2.741589 27 6 0 1.171672 9.357198 1.961532 28 6 0 1.260316 9.848914 0.668163 29 6 0 0.279297 10.647564 0.102878 30 6 0 -0.836667 10.961494 0.872170 31 6 0 -0.924970 10.468627 2.163128 32 1 0 4.076301 11.796078 5.905687 33 1 0 0.790561 12.528432 3.454004 34 1 0 0.983761 7.983333 5.301614 35 1 0 -2.195420 8.925990 4.117377 36 1 0 -2.752919 7.043002 8.933893 37 1 0 -1.056640 6.798977 10.478507 38 1 0 0.584978 5.775091 12.005732 39 1 0 3.171801 4.939819 8.672251 40 1 0 1.506222 5.946632 7.135523 41 1 0 1.963552 8.741657 2.368227 42 1 0 0.391694 11.011204 -0.911350 43 1 0 -1.637284 11.582153 0.487438 44 1 0 -0.932108 11.037425 4.901563 45 1 0 -0.171684 10.049472 6.169681 46 1 0 -0.412800 6.479500 3.651446 47 1 0 -2.188796 6.461426 3.609182 48 1 0 -1.283572 7.384850 2.396111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.825963 0.000000 3 F 8.713715 5.416091 0.000000 4 O 4.663980 4.226091 4.799077 0.000000 5 N 5.458032 3.843873 5.507949 2.825411 0.000000 6 N 5.985915 5.146400 6.086541 3.062909 1.347984 7 N 7.644778 5.265355 5.409321 4.435006 2.188759 8 N 2.555670 5.212747 7.462564 2.803697 4.378844 9 N 9.344112 12.639177 13.290618 9.063853 10.172892 10 C 7.259648 5.795450 5.985484 4.014933 2.081591 11 C 6.589727 3.961041 5.071974 3.760355 1.345656 12 C 4.076712 2.989441 5.801606 2.416481 1.449105 13 C 4.024009 2.864054 4.882639 1.404710 2.478942 14 C 2.842226 2.977911 5.882972 2.440232 3.839729 15 C 3.720952 3.831934 5.625828 2.926086 5.026596 16 C 1.734773 4.172420 7.186033 2.959854 4.270344 17 C 1.717242 6.250508 9.559151 5.019922 5.939102 18 C 2.539697 6.280318 8.836308 4.123283 5.351509 19 C 8.189175 11.525423 12.385931 8.034670 9.177912 20 C 3.984737 7.573495 9.561718 4.806504 6.062074 21 C 4.697239 8.641880 10.906435 6.124129 7.051032 22 C 6.072097 9.874363 11.722254 7.013072 7.961153 23 C 6.755765 10.155815 11.326847 6.814246 8.003568 24 C 6.293289 9.271458 10.040610 5.663164 7.148861 25 C 4.977357 7.949616 9.084988 4.525628 6.125982 26 C 5.240987 2.369863 3.620100 2.354766 2.963909 27 C 6.418100 3.621571 2.346236 2.649126 3.586821 28 C 7.575975 4.073000 1.343098 4.034929 4.585773 29 C 7.800646 3.615557 2.348923 4.945454 5.056726 30 C 6.867155 2.344432 3.607152 4.793948 4.633648 31 C 5.547703 1.353941 4.062349 3.678220 3.623004 32 H 8.063154 6.869584 6.612427 4.737867 3.122803 33 H 6.740656 3.342983 4.870215 4.245796 2.134644 34 H 4.175544 4.769808 5.748703 0.974054 3.194444 35 H 2.833551 2.247819 6.200990 3.357909 4.124019 36 H 2.453462 7.153817 10.637020 6.083864 6.865600 37 H 4.418401 8.631361 11.410130 6.618645 7.296721 38 H 6.772071 10.728314 12.763728 8.033455 8.809495 39 H 7.120461 9.730988 9.906669 5.853154 7.479517 40 H 4.917770 7.347757 8.088495 3.677026 5.628193 41 H 6.583847 4.511967 2.586652 2.261192 3.714378 42 H 8.833060 4.506333 2.587817 5.988249 6.019041 43 H 7.289014 2.556170 4.508239 5.760020 5.364259 44 H 4.101158 2.295582 6.133696 3.359033 2.079417 45 H 3.534400 3.835686 6.740425 2.708491 2.047107 46 H 4.206317 4.672342 5.545558 2.578616 5.132052 47 H 3.477502 4.402666 6.595156 3.916765 5.940445 48 H 4.616571 3.529668 4.882798 3.304804 5.219428 6 7 8 9 10 6 N 0.000000 7 N 2.259275 0.000000 8 N 4.471349 6.434380 0.000000 9 N 9.212623 11.324191 7.629133 0.000000 10 C 1.319500 1.359535 5.758623 10.016164 0.000000 11 C 2.201941 1.320001 5.656323 11.364874 2.088308 12 C 2.433989 3.602016 3.346150 10.003442 3.473493 13 C 3.282320 4.362555 2.970471 10.018575 4.256123 14 C 4.613726 5.856543 2.478098 10.050350 5.710661 15 C 5.707542 6.851840 3.166815 10.354442 6.720985 16 C 4.742846 6.424737 1.301384 8.885932 6.002127 17 C 6.092284 8.072355 2.308095 7.753058 7.409518 18 C 5.293854 7.395417 1.381209 6.860322 6.601040 19 C 8.285836 10.449677 6.488611 1.157803 9.171580 20 C 5.679923 7.906292 2.466483 5.386123 6.912439 21 C 6.595196 8.841121 3.731332 4.830824 7.791954 22 C 7.316223 9.570464 4.876728 3.508117 8.410869 23 C 7.228442 9.449093 5.082811 2.596086 8.229798 24 C 6.402511 8.578753 4.251059 3.509040 7.398902 25 C 5.572495 7.764902 2.869763 4.832597 6.695695 26 C 3.974080 4.259541 4.435760 11.376571 4.571553 27 C 4.317950 4.309295 5.219785 11.592920 4.645363 28 C 5.383589 4.841821 6.568392 12.922532 5.462071 29 C 6.076107 5.305360 7.225552 13.984088 6.142975 30 C 5.837260 5.261138 6.684632 13.813190 6.086675 31 C 4.853589 4.756561 5.348404 12.571541 5.349220 32 H 2.099369 2.151840 6.389883 9.748649 1.080647 33 H 3.230178 2.150226 6.130886 12.294924 3.149522 34 H 3.197947 4.956357 1.988485 8.184541 4.317876 35 H 5.108061 6.104358 3.321082 10.944065 6.143540 36 H 6.969260 8.972522 3.350717 7.705092 8.275607 37 H 6.964492 9.160814 4.067926 5.637093 8.186450 38 H 8.149658 10.387274 5.836149 3.486589 9.216442 39 H 6.655509 8.724905 4.894021 3.488412 7.530336 40 H 5.151468 7.235873 2.521273 5.648663 6.245058 41 H 4.114816 4.384788 4.988968 10.818212 4.450033 42 H 7.012923 6.012501 8.300793 14.994897 6.951478 43 H 6.633849 5.941433 7.431312 14.704125 6.860852 44 H 3.262924 3.972500 4.034402 10.904281 4.128313 45 H 2.517735 4.195388 2.729802 9.134518 3.753028 46 H 5.579516 6.865348 2.971839 9.618500 6.579284 47 H 6.621728 7.853152 3.466123 10.533258 7.697785 48 H 6.031145 6.831933 4.171857 11.313480 6.894525 11 12 13 14 15 11 C 0.000000 12 C 2.526049 0.000000 13 C 3.338362 1.550274 0.000000 14 C 4.755833 2.547906 1.560020 0.000000 15 C 5.826636 3.914270 2.550770 1.534663 0.000000 16 C 5.434893 2.957318 2.519328 1.506640 2.483340 17 C 7.218040 4.764724 4.812481 3.914292 4.677513 18 C 6.677854 4.355129 4.269926 3.670150 4.345660 19 C 10.404950 8.931161 8.938921 8.923935 9.258456 20 C 7.401866 5.332165 5.288339 4.937160 5.477768 21 C 8.389725 6.363882 6.524503 6.143433 6.767450 22 C 9.275144 7.443565 7.594561 7.343077 7.882106 23 C 9.276084 7.634323 7.629989 7.538050 7.921589 24 C 8.393805 6.802663 6.609821 6.601205 6.862538 25 C 7.410886 5.605971 5.352864 5.238273 5.551600 26 C 3.205592 2.506333 1.524148 2.531091 3.006988 27 C 3.587940 3.567626 2.536734 3.623996 3.676383 28 C 4.218056 4.697840 3.807056 4.769432 4.685491 29 C 4.522720 5.053330 4.347944 5.121385 5.139087 30 C 4.220255 4.367517 3.843290 4.414463 4.681455 31 C 3.565003 3.090692 2.554151 3.112007 3.644440 32 H 3.131726 4.459180 5.181886 6.616842 7.566599 33 H 1.081525 2.857923 3.534648 4.811743 5.838779 34 H 4.332418 2.639114 1.930952 2.516987 3.081745 35 H 4.880991 2.763551 2.165351 1.093075 2.160246 36 H 8.142043 5.722246 5.870752 4.950272 5.678194 37 H 8.625103 6.510069 6.806393 6.303449 7.044138 38 H 10.113680 8.302936 8.554453 8.274544 8.863380 39 H 8.648485 7.267777 6.959687 7.082050 7.205732 40 H 6.858121 5.126180 4.641396 4.614131 4.774328 41 H 3.895943 3.818317 2.738673 3.875298 3.820134 42 H 5.346279 6.098272 5.430862 6.173345 6.108461 43 H 4.875957 5.044074 4.688268 5.084831 5.398559 44 H 2.739000 1.091288 2.188562 2.812151 4.235623 45 H 3.312635 1.091494 2.178717 2.764345 4.187894 46 H 5.996038 4.196407 2.767898 2.164275 1.091952 47 H 6.786600 4.711364 3.502307 2.170238 1.092049 48 H 5.788789 4.240383 2.812051 2.173204 1.092311 16 17 18 19 20 16 C 0.000000 17 C 2.430506 0.000000 18 C 2.224391 1.366958 0.000000 19 C 7.737453 6.608860 5.702526 0.000000 20 C 3.595632 2.535360 1.474297 4.228321 0.000000 21 C 4.715714 3.024857 2.501986 3.721345 1.400945 22 C 5.972839 4.402553 3.774175 2.455091 2.420982 23 C 6.315581 5.195764 4.264254 1.438283 2.790039 24 C 5.539772 4.938633 3.764936 2.455407 2.420908 25 C 4.155604 3.758210 2.487130 3.722639 1.400324 26 C 3.861312 6.237433 5.760425 10.323757 6.779712 27 C 4.887741 7.254931 6.588799 10.603808 7.422300 28 C 6.137866 8.539844 7.938817 11.951846 8.803816 29 C 6.574919 8.974611 8.562212 12.973921 9.576525 30 C 5.854080 8.178485 7.947143 12.753688 9.093410 31 C 4.506005 6.813207 6.585508 11.492793 7.752438 32 H 6.796628 8.032875 7.133189 8.997427 7.237251 33 H 5.689804 7.598546 7.198728 11.303738 8.074266 34 H 2.498525 4.254950 3.238401 7.130880 3.836851 35 H 2.120681 4.258445 4.328222 9.804026 5.703244 36 H 3.489229 1.079837 2.209508 6.600612 2.935914 37 H 4.817532 2.736000 2.724490 4.588788 2.160588 38 H 6.861891 5.069342 4.649735 2.672822 3.405723 39 H 6.185433 5.878881 4.636438 2.673535 3.405683 40 H 3.775924 4.026197 2.685334 4.598261 2.150420 41 H 4.926236 7.183827 6.341650 9.872762 6.989997 42 H 7.640175 10.041355 9.640429 13.999446 10.650119 43 H 6.487251 8.717878 8.630010 13.626596 9.850239 44 H 3.345181 5.073510 4.942185 9.815292 6.062242 45 H 2.570422 3.924529 3.503967 8.050629 4.426525 46 H 2.757142 4.792287 4.177000 8.559240 5.072679 47 H 2.694844 4.492957 4.396053 9.428794 5.582261 48 H 3.437629 5.711162 5.400574 10.233716 6.523554 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.407151 1.399956 0.000000 24 C 2.791109 2.428606 1.398958 0.000000 25 C 2.417018 2.791751 2.407586 1.386959 0.000000 26 C 8.039250 9.088268 9.051983 7.959760 6.744459 27 C 8.742536 9.661520 9.429084 8.223408 7.130301 28 C 10.124463 11.047611 10.797864 9.574042 8.501175 29 C 10.855981 11.878142 11.757348 10.592066 9.439190 30 C 10.304625 11.423936 11.464320 10.395236 9.157054 31 C 8.941253 10.081536 10.177215 9.156840 7.889569 32 H 8.034219 8.487637 8.197789 7.412368 6.897843 33 H 9.085470 10.058410 10.122250 9.227442 8.162434 34 H 5.160534 6.045977 5.877123 4.761116 3.580067 35 H 6.797067 8.068799 8.394709 7.546194 6.170157 36 H 2.925413 4.245349 5.260385 5.278149 4.282007 37 H 1.084728 2.135994 3.387121 3.875614 3.403516 38 H 2.149648 1.084047 2.156326 3.408936 3.875751 39 H 3.875244 3.409126 2.155375 1.084163 2.150628 40 H 3.397365 3.875525 3.392438 2.145593 1.083810 41 H 8.331675 9.136068 8.769876 7.509047 6.517069 42 H 11.935407 12.948040 12.801276 11.616700 10.483938 43 H 11.011025 12.182353 12.308626 11.288876 10.018752 44 H 7.007476 8.167883 8.488192 7.731885 6.497662 45 H 5.360752 6.452165 6.738812 6.026806 4.844535 46 H 6.429619 7.415620 7.285372 6.129963 4.898223 47 H 6.781943 7.935702 8.077599 7.111969 5.799472 48 H 7.827927 8.929310 8.919807 7.809424 6.527123 26 27 28 29 30 26 C 0.000000 27 C 1.394239 0.000000 28 C 2.403800 1.386523 0.000000 29 C 2.824169 2.432277 1.385564 0.000000 30 C 2.444253 2.791756 2.382602 1.391307 0.000000 31 C 1.394854 2.381559 2.719271 2.393095 1.384662 32 H 5.540491 5.471870 6.257226 7.029148 7.083085 33 H 3.039692 3.525541 3.893764 3.876738 3.430603 34 H 3.200148 3.616485 5.002574 5.883982 5.639448 35 H 2.741855 4.021308 4.969001 5.020382 4.064585 36 H 7.288630 8.328969 9.607366 10.008697 9.166132 37 H 8.325869 9.167809 10.531536 11.146749 10.471707 38 H 10.061733 10.679964 12.066175 12.865160 12.364306 39 H 8.197681 8.279342 9.582193 10.694816 10.638123 40 H 5.935914 6.205970 7.557448 8.547642 8.358682 41 H 2.150418 1.082296 2.147272 3.406024 3.873898 42 H 3.907153 3.405518 2.144827 1.083294 2.166168 43 H 3.410010 3.874740 3.381252 2.166708 1.083616 44 H 2.743642 3.986582 4.913345 4.964562 4.031239 45 H 3.457151 4.471282 5.688370 6.112871 5.416420 46 H 3.346792 3.694253 4.801275 5.517616 5.290776 47 H 4.008469 4.732124 5.658714 5.992445 5.437840 48 H 2.668556 3.179188 3.940657 4.283313 3.913374 31 32 33 34 35 31 C 0.000000 32 H 6.386047 0.000000 33 H 2.975265 4.164514 0.000000 34 H 4.435091 4.946285 4.910082 0.000000 35 H 2.795150 7.125303 4.725858 3.521109 0.000000 36 H 7.805098 8.854378 8.524985 5.295323 5.201468 37 H 9.090060 8.498751 9.251077 5.689125 6.803306 38 H 11.008455 9.254845 10.898712 7.069693 8.937837 39 H 9.472061 7.448509 9.512489 5.041001 8.089716 40 H 7.147296 6.506444 7.575344 2.790043 5.629203 41 H 3.371653 5.129018 4.110290 3.184306 4.515590 42 H 3.388275 7.788732 4.638684 6.936820 6.027385 43 H 2.134307 7.877070 3.948466 6.557261 4.532458 44 H 2.796893 5.164106 2.699281 3.627405 2.582453 45 H 4.098243 4.600620 3.800797 2.521413 3.093489 46 H 4.288419 7.314344 6.170626 2.633429 3.062701 47 H 4.443646 8.543061 6.760859 3.904567 2.516422 48 H 3.113287 7.778451 5.646025 3.733756 2.483814 36 37 38 39 40 36 H 0.000000 37 H 2.307107 0.000000 38 H 4.710133 2.464887 0.000000 39 H 6.292388 4.959712 4.301328 0.000000 40 H 4.751468 4.297708 4.959542 2.479790 0.000000 41 H 8.260659 8.869735 10.177548 7.460199 5.545126 42 H 11.070864 12.229855 13.939342 11.680588 9.573099 43 H 9.653555 11.092221 13.089366 11.586158 9.264867 44 H 5.960742 7.005872 8.970112 8.260808 6.070601 45 H 4.831408 5.469446 7.273401 6.599266 4.536686 46 H 5.804993 6.864791 8.443095 6.358338 4.013152 47 H 5.386001 6.970175 8.869438 7.529008 5.133542 48 H 6.709578 8.106779 9.921070 8.075795 5.684492 41 42 43 44 45 41 H 0.000000 42 H 4.286864 0.000000 43 H 4.956995 2.529692 0.000000 44 H 4.480312 5.961804 4.503166 0.000000 45 H 4.551996 7.168216 6.065062 1.778318 0.000000 46 H 3.522932 6.480946 6.127591 4.754698 4.375425 47 H 4.897083 6.913366 6.022566 4.918260 4.847574 48 H 3.519306 5.186160 4.624445 4.443211 4.751456 46 47 48 46 H 0.000000 47 H 1.776591 0.000000 48 H 1.775886 1.773044 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2360445 0.0722672 0.0650416 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8157399602 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.001494 0.000819 -0.000683 Rot= 1.000000 -0.000022 -0.000014 0.000036 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= 39923712. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3150. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2093 288. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1270. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3494 3416. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005455 A.U. after 8 cycles NFock= 8 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 0.000012097 0.000030899 -0.000009670 2 9 0.000025008 -0.000009351 -0.000013668 3 9 0.000057679 -0.000012816 -0.000035117 4 8 0.000019217 -0.000033385 0.000007172 5 7 -0.000019419 0.000124857 -0.000014053 6 7 0.000022400 -0.000017937 0.000017534 7 7 0.000056775 0.000029563 -0.000011521 8 7 -0.000007492 0.000001335 0.000014555 9 7 -0.000011985 -0.000004934 0.000003708 10 6 -0.000038470 -0.000012688 0.000008449 11 6 -0.000023357 -0.000084567 0.000020350 12 6 -0.000021506 -0.000112682 -0.000032407 13 6 -0.000068667 0.000128202 -0.000053841 14 6 -0.000018723 -0.000050590 -0.000019964 15 6 0.000053353 0.000016273 0.000019272 16 6 0.000000435 -0.000004598 -0.000013553 17 6 -0.000001093 -0.000017802 -0.000033036 18 6 0.000021328 -0.000001942 0.000015520 19 6 0.000046971 0.000003706 0.000007533 20 6 0.000020930 -0.000009861 0.000013222 21 6 -0.000001213 0.000003724 -0.000064922 22 6 0.000069810 -0.000035674 -0.000000717 23 6 -0.000062069 0.000018820 -0.000002149 24 6 0.000024121 -0.000019562 0.000045418 25 6 -0.000058732 0.000030279 0.000013163 26 6 -0.000013884 -0.000023842 0.000027378 27 6 0.000019790 0.000008643 -0.000023089 28 6 -0.000084809 0.000022690 0.000092251 29 6 0.000020228 -0.000010510 -0.000020712 30 6 0.000003999 -0.000000742 -0.000012066 31 6 -0.000028897 0.000005888 0.000060644 32 1 -0.000001979 0.000010000 -0.000003331 33 1 -0.000004841 0.000014007 0.000011835 34 1 0.000014629 -0.000005106 0.000013837 35 1 -0.000008919 -0.000005000 0.000000138 36 1 0.000006000 -0.000001498 -0.000008453 37 1 -0.000001978 -0.000004139 -0.000006978 38 1 0.000007280 -0.000003074 -0.000010843 39 1 -0.000011783 0.000006409 0.000011095 40 1 -0.000009886 0.000007148 -0.000001987 41 1 0.000009249 0.000000157 -0.000008590 42 1 -0.000005839 0.000004252 0.000004537 43 1 0.000004986 -0.000000598 -0.000003956 44 1 -0.000001850 0.000017146 -0.000011348 45 1 0.000020022 0.000005309 0.000006731 46 1 -0.000013930 -0.000006131 -0.000010180 47 1 -0.000017608 -0.000006458 0.000000763 48 1 0.000002620 0.000006184 0.000011044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128202 RMS 0.000031281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068902 RMS 0.000015389 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= -3.16D-07 DEPred=-4.24D-07 R= 7.45D-01 Trust test= 7.45D-01 RLast= 7.37D-03 DXMaxT set to 2.12D-01 ITU= 0 0 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00123 0.00301 0.00306 0.00740 0.00977 Eigenvalues --- 0.01071 0.01108 0.01249 0.01553 0.01642 Eigenvalues --- 0.01734 0.01794 0.01868 0.02092 0.02100 Eigenvalues --- 0.02150 0.02157 0.02185 0.02186 0.02195 Eigenvalues --- 0.02206 0.02209 0.02215 0.02216 0.02233 Eigenvalues --- 0.02243 0.02253 0.02260 0.02267 0.02271 Eigenvalues --- 0.02370 0.02455 0.02494 0.02536 0.02946 Eigenvalues --- 0.03493 0.04441 0.04752 0.05033 0.05480 Eigenvalues --- 0.05566 0.05656 0.05676 0.05860 0.06251 Eigenvalues --- 0.07017 0.08044 0.08448 0.09413 0.12711 Eigenvalues --- 0.15634 0.15689 0.15982 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16009 0.16023 0.16174 0.16374 0.17123 Eigenvalues --- 0.18650 0.18987 0.20707 0.22020 0.22377 Eigenvalues --- 0.22568 0.22875 0.23426 0.23555 0.23769 Eigenvalues --- 0.24371 0.24574 0.24652 0.24851 0.24972 Eigenvalues --- 0.25003 0.25008 0.25188 0.25638 0.25987 Eigenvalues --- 0.26489 0.28557 0.29011 0.29623 0.30626 Eigenvalues --- 0.31382 0.32980 0.34149 0.34482 0.34567 Eigenvalues --- 0.34600 0.34668 0.34804 0.35061 0.35343 Eigenvalues --- 0.35374 0.35492 0.35532 0.35548 0.35562 Eigenvalues --- 0.35629 0.35714 0.35784 0.36076 0.36516 Eigenvalues --- 0.37601 0.39541 0.40013 0.41916 0.42549 Eigenvalues --- 0.43171 0.43342 0.44768 0.45793 0.46688 Eigenvalues --- 0.46722 0.46919 0.46993 0.47232 0.47537 Eigenvalues --- 0.47730 0.48109 0.50081 0.51324 0.52698 Eigenvalues --- 0.53389 0.53762 0.54475 0.56741 0.60252 Eigenvalues --- 0.64517 0.67142 1.29710 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-4.10303738D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.42401 -0.17111 -0.02070 -0.17729 -0.24038 RFO-DIIS coefs: 0.13657 0.06632 -0.01846 -0.00362 0.00466 Iteration 1 RMS(Cart)= 0.00124911 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27825 -0.00003 0.00003 -0.00009 -0.00006 3.27819 R2 3.24512 0.00000 -0.00004 0.00003 -0.00001 3.24511 R3 2.55858 -0.00003 -0.00003 -0.00003 -0.00006 2.55852 R4 2.53809 0.00007 0.00000 0.00009 0.00009 2.53818 R5 2.65452 0.00005 0.00004 0.00005 0.00009 2.65461 R6 1.84070 0.00001 -0.00005 0.00004 -0.00001 1.84069 R7 2.54732 0.00002 -0.00009 0.00012 0.00003 2.54735 R8 2.54292 -0.00005 0.00009 -0.00014 -0.00005 2.54287 R9 2.73841 0.00003 0.00007 0.00004 0.00011 2.73852 R10 2.49349 -0.00001 -0.00003 0.00001 -0.00002 2.49347 R11 2.56915 -0.00000 0.00008 -0.00005 0.00004 2.56919 R12 2.49444 0.00004 -0.00008 0.00014 0.00006 2.49450 R13 2.45926 0.00001 0.00003 0.00001 0.00004 2.45930 R14 2.61011 -0.00001 0.00001 -0.00000 0.00001 2.61011 R15 2.18793 -0.00000 0.00004 -0.00002 0.00002 2.18795 R16 2.04213 -0.00000 -0.00003 0.00003 -0.00000 2.04213 R17 2.04379 -0.00000 -0.00002 0.00001 -0.00001 2.04378 R18 2.92959 -0.00004 0.00009 -0.00016 -0.00006 2.92953 R19 2.06224 0.00001 -0.00006 0.00006 -0.00000 2.06223 R20 2.06262 0.00000 -0.00002 0.00001 -0.00001 2.06261 R21 2.94801 -0.00000 0.00013 -0.00000 0.00012 2.94814 R22 2.88022 -0.00007 0.00004 -0.00022 -0.00018 2.88004 R23 2.90009 -0.00003 -0.00003 -0.00007 -0.00010 2.89999 R24 2.84714 -0.00002 -0.00013 0.00006 -0.00007 2.84706 R25 2.06561 0.00001 -0.00008 0.00005 -0.00002 2.06559 R26 2.06349 -0.00001 -0.00001 -0.00003 -0.00004 2.06345 R27 2.06367 0.00002 -0.00004 0.00007 0.00002 2.06370 R28 2.06417 -0.00001 0.00000 -0.00002 -0.00002 2.06415 R29 2.58318 -0.00000 0.00004 -0.00003 0.00001 2.58319 R30 2.04060 -0.00001 0.00001 -0.00003 -0.00001 2.04058 R31 2.78602 0.00001 0.00003 0.00000 0.00004 2.78606 R32 2.71796 0.00003 -0.00009 0.00011 0.00001 2.71798 R33 2.64740 -0.00004 0.00009 -0.00012 -0.00003 2.64737 R34 2.64623 -0.00006 0.00009 -0.00015 -0.00005 2.64617 R35 2.61886 0.00004 -0.00001 0.00008 0.00007 2.61893 R36 2.04984 -0.00000 -0.00003 0.00001 -0.00002 2.04982 R37 2.64553 -0.00006 0.00009 -0.00015 -0.00007 2.64547 R38 2.04855 -0.00001 -0.00000 -0.00003 -0.00003 2.04853 R39 2.64365 -0.00003 0.00005 -0.00008 -0.00003 2.64362 R40 2.62097 0.00004 -0.00001 0.00008 0.00006 2.62103 R41 2.04877 -0.00002 0.00001 -0.00004 -0.00004 2.04873 R42 2.04810 -0.00000 -0.00002 0.00001 -0.00001 2.04810 R43 2.63473 0.00001 0.00002 0.00000 0.00003 2.63476 R44 2.63589 -0.00002 -0.00001 -0.00003 -0.00005 2.63585 R45 2.62015 -0.00004 0.00001 -0.00008 -0.00007 2.62008 R46 2.04524 0.00000 0.00002 -0.00000 0.00002 2.04526 R47 2.61834 -0.00001 0.00005 -0.00005 0.00001 2.61834 R48 2.62919 0.00000 -0.00004 0.00002 -0.00002 2.62917 R49 2.04713 -0.00000 0.00002 -0.00002 0.00000 2.04713 R50 2.61663 0.00002 0.00002 0.00003 0.00005 2.61668 R51 2.04774 -0.00000 -0.00001 -0.00000 -0.00001 2.04773 A1 1.56224 -0.00001 -0.00007 0.00003 -0.00004 1.56220 A2 1.86999 0.00003 0.00022 -0.00002 0.00020 1.87018 A3 1.91397 0.00000 0.00018 -0.00019 -0.00001 1.91396 A4 2.11042 -0.00003 -0.00029 0.00009 -0.00019 2.11023 A5 2.25673 0.00003 0.00010 0.00007 0.00017 2.25689 A6 1.79038 -0.00001 -0.00028 0.00029 0.00001 1.79039 A7 1.78709 -0.00002 -0.00022 0.00016 -0.00006 1.78704 A8 1.95473 0.00001 -0.00016 0.00014 -0.00002 1.95471 A9 2.00671 0.00002 0.00031 -0.00029 0.00002 2.00673 A10 2.12403 0.00000 -0.00018 0.00022 0.00003 2.12406 A11 2.15242 -0.00002 -0.00013 0.00007 -0.00006 2.15237 A12 1.92659 0.00001 0.00001 0.00003 0.00004 1.92663 A13 2.14304 -0.00000 -0.00007 -0.00001 -0.00007 2.14297 A14 2.21353 -0.00001 0.00006 -0.00003 0.00003 2.21356 A15 1.94489 0.00001 -0.00013 0.00006 -0.00007 1.94482 A16 1.90357 -0.00001 0.00021 -0.00017 0.00004 1.90360 A17 1.85908 -0.00002 -0.00003 -0.00016 -0.00019 1.85889 A18 1.93193 -0.00000 0.00022 -0.00010 0.00012 1.93205 A19 1.91817 0.00001 -0.00013 0.00018 0.00005 1.91823 A20 1.90443 0.00001 -0.00014 0.00018 0.00004 1.90447 A21 1.91332 -0.00000 -0.00015 0.00008 -0.00007 1.91325 A22 1.93175 -0.00002 -0.00021 0.00005 -0.00016 1.93160 A23 1.86671 0.00000 0.00015 -0.00013 0.00002 1.86673 A24 1.91997 0.00001 0.00004 0.00010 0.00014 1.92011 A25 1.90617 -0.00001 0.00007 -0.00008 -0.00001 1.90616 A26 1.92508 0.00001 0.00010 -0.00003 0.00007 1.92515 A27 1.93768 0.00001 -0.00007 0.00006 -0.00001 1.93767 A28 1.92794 -0.00002 -0.00065 0.00037 -0.00028 1.92766 A29 1.88693 0.00000 0.00033 -0.00022 0.00011 1.88703 A30 1.91072 0.00001 0.00028 -0.00009 0.00019 1.91091 A31 1.91010 -0.00001 0.00004 -0.00005 -0.00001 1.91009 A32 1.88965 0.00000 0.00007 -0.00007 0.00000 1.88965 A33 1.91676 0.00003 0.00013 0.00010 0.00023 1.91700 A34 1.92487 -0.00001 -0.00012 -0.00000 -0.00012 1.92475 A35 1.92870 -0.00002 -0.00005 -0.00009 -0.00014 1.92856 A36 1.90014 -0.00001 -0.00001 0.00001 0.00001 1.90015 A37 1.89870 -0.00000 0.00006 -0.00001 0.00005 1.89875 A38 1.89411 0.00001 -0.00001 -0.00001 -0.00002 1.89409 A39 1.98771 0.00001 0.00014 -0.00009 0.00005 1.98776 A40 2.13580 -0.00002 0.00014 -0.00015 -0.00001 2.13579 A41 2.15947 0.00001 -0.00026 0.00023 -0.00003 2.15944 A42 1.92595 0.00002 0.00002 0.00004 0.00006 1.92601 A43 2.11009 -0.00001 -0.00000 -0.00001 -0.00001 2.11007 A44 2.24688 -0.00001 -0.00001 -0.00004 -0.00004 2.24683 A45 1.99406 -0.00003 0.00007 -0.00012 -0.00005 1.99401 A46 2.08476 0.00001 -0.00004 0.00007 0.00002 2.08479 A47 2.20428 0.00001 -0.00003 0.00006 0.00003 2.20430 A48 2.11078 0.00002 0.00002 0.00005 0.00007 2.11085 A49 2.09073 -0.00000 -0.00007 0.00003 -0.00003 2.09069 A50 2.08168 -0.00002 0.00005 -0.00009 -0.00004 2.08164 A51 2.10527 0.00001 -0.00003 0.00005 0.00002 2.10529 A52 2.09790 -0.00001 0.00006 -0.00007 -0.00002 2.09788 A53 2.07986 0.00000 -0.00002 0.00002 -0.00000 2.07986 A54 2.08662 0.00001 -0.00005 0.00005 -0.00000 2.08662 A55 2.10324 0.00000 -0.00004 0.00004 -0.00000 2.10324 A56 2.09329 -0.00001 0.00009 -0.00009 0.00000 2.09329 A57 2.09022 0.00001 -0.00006 0.00006 0.00000 2.09022 A58 2.09187 0.00000 -0.00006 0.00005 -0.00001 2.09186 A59 2.10110 -0.00002 0.00012 -0.00011 0.00001 2.10110 A60 2.08710 0.00001 -0.00009 0.00006 -0.00002 2.08708 A61 2.09304 -0.00001 0.00010 -0.00009 0.00001 2.09306 A62 2.10304 0.00000 -0.00001 0.00002 0.00001 2.10304 A63 2.10454 0.00001 0.00001 0.00003 0.00004 2.10459 A64 2.08342 -0.00002 -0.00001 -0.00008 -0.00009 2.08333 A65 2.09519 0.00001 -0.00000 0.00005 0.00005 2.09524 A66 2.10613 0.00000 0.00004 0.00002 0.00006 2.10619 A67 2.12982 -0.00002 0.00000 -0.00010 -0.00009 2.12973 A68 2.04680 0.00001 -0.00004 0.00007 0.00003 2.04683 A69 2.08806 -0.00001 0.00004 -0.00006 -0.00002 2.08804 A70 2.09441 0.00002 -0.00001 0.00008 0.00007 2.09449 A71 2.10069 -0.00001 -0.00003 -0.00002 -0.00005 2.10064 A72 2.06861 -0.00001 0.00001 -0.00003 -0.00003 2.06858 A73 2.07367 -0.00001 0.00005 -0.00005 0.00000 2.07367 A74 2.14090 0.00002 -0.00006 0.00008 0.00002 2.14093 A75 2.06279 -0.00001 0.00005 -0.00005 -0.00000 2.06279 A76 2.09670 0.00001 -0.00004 0.00006 0.00002 2.09673 A77 2.12369 -0.00000 -0.00001 -0.00001 -0.00002 2.12367 A78 2.07870 0.00000 -0.00004 0.00003 -0.00001 2.07869 A79 2.12415 -0.00001 -0.00000 -0.00004 -0.00004 2.12411 A80 2.08034 0.00001 0.00004 0.00001 0.00005 2.08038 A81 2.07885 0.00000 -0.00003 0.00000 -0.00002 2.07883 A82 2.05515 0.00001 -0.00002 0.00007 0.00004 2.05520 A83 2.14911 -0.00002 0.00005 -0.00007 -0.00002 2.14909 A84 3.14134 -0.00002 0.00036 -0.00050 -0.00014 3.14119 A85 3.14212 0.00002 -0.00085 0.00118 0.00033 3.14245 D1 -0.00010 -0.00001 -0.00075 0.00042 -0.00033 -0.00043 D2 3.12081 -0.00001 0.00054 -0.00037 0.00016 3.12098 D3 0.00698 0.00001 0.00061 -0.00031 0.00030 0.00728 D4 -3.11186 0.00000 0.00035 -0.00025 0.00010 -3.11176 D5 1.22209 -0.00000 0.00009 -0.00034 -0.00025 1.22184 D6 -0.89890 -0.00000 0.00028 -0.00055 -0.00027 -0.89917 D7 -2.99647 -0.00001 0.00018 -0.00046 -0.00028 -2.99675 D8 0.00634 0.00000 0.00019 -0.00012 0.00007 0.00641 D9 3.08503 -0.00001 0.00008 -0.00061 -0.00053 3.08450 D10 -0.00779 -0.00000 -0.00011 0.00006 -0.00005 -0.00784 D11 3.14121 0.00000 0.00008 0.00008 0.00015 3.14136 D12 -3.07963 0.00001 0.00004 0.00060 0.00064 -3.07899 D13 0.06936 0.00002 0.00022 0.00062 0.00084 0.07021 D14 -1.57658 0.00000 -0.00002 -0.00001 -0.00003 -1.57661 D15 2.56856 0.00000 -0.00035 0.00019 -0.00016 2.56840 D16 0.51538 0.00001 -0.00027 0.00015 -0.00012 0.51525 D17 1.48844 -0.00001 -0.00016 -0.00062 -0.00078 1.48766 D18 -0.64960 -0.00001 -0.00049 -0.00042 -0.00091 -0.65051 D19 -2.70279 -0.00001 -0.00041 -0.00046 -0.00087 -2.70366 D20 -0.00308 -0.00000 -0.00022 0.00015 -0.00007 -0.00315 D21 3.13178 -0.00000 0.00005 -0.00006 -0.00002 3.13176 D22 -0.00138 0.00000 0.00016 -0.00012 0.00004 -0.00134 D23 -3.13611 -0.00000 -0.00011 0.00010 -0.00001 -3.13613 D24 0.00542 -0.00000 -0.00003 0.00003 0.00001 0.00542 D25 3.13924 -0.00001 -0.00022 0.00001 -0.00021 3.13903 D26 -0.00682 0.00001 0.00067 -0.00040 0.00027 -0.00655 D27 -3.12741 0.00001 -0.00065 0.00041 -0.00023 -3.12764 D28 0.01255 0.00000 -0.00018 0.00015 -0.00003 0.01251 D29 3.14092 -0.00000 -0.00032 0.00019 -0.00013 3.14079 D30 0.94253 -0.00000 0.00005 -0.00063 -0.00059 0.94194 D31 3.07058 -0.00002 -0.00029 -0.00045 -0.00074 3.06984 D32 -1.09744 -0.00000 -0.00009 -0.00048 -0.00057 -1.09801 D33 3.06417 -0.00000 0.00037 -0.00087 -0.00050 3.06367 D34 -1.09096 -0.00002 0.00004 -0.00069 -0.00066 -1.09162 D35 1.02420 -0.00000 0.00023 -0.00072 -0.00049 1.02371 D36 -1.11414 0.00001 0.00025 -0.00059 -0.00034 -1.11448 D37 1.01391 -0.00000 -0.00008 -0.00041 -0.00049 1.01342 D38 3.12908 0.00001 0.00012 -0.00044 -0.00033 3.12875 D39 -1.00713 -0.00000 0.00040 0.00004 0.00044 -1.00669 D40 1.11595 0.00000 0.00027 0.00022 0.00049 1.11644 D41 -3.10251 -0.00000 0.00018 0.00021 0.00039 -3.10212 D42 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0.00082 0.00029 0.00111 3.09372 D61 -1.09643 0.00001 0.00082 0.00037 0.00119 -1.09524 D62 0.99785 -0.00000 0.00069 0.00030 0.00099 0.99884 D63 2.35479 -0.00001 -0.00246 0.00006 -0.00241 2.35238 D64 -0.80954 -0.00001 -0.00104 -0.00082 -0.00186 -0.81140 D65 -1.78946 -0.00001 -0.00279 0.00031 -0.00248 -1.79193 D66 1.32939 -0.00000 -0.00137 -0.00056 -0.00193 1.32747 D67 0.29173 -0.00001 -0.00253 0.00016 -0.00237 0.28935 D68 -2.87261 0.00000 -0.00111 -0.00072 -0.00183 -2.87443 D69 -0.01239 -0.00001 -0.00039 0.00017 -0.00022 -0.01261 D70 -3.13970 -0.00001 -0.00024 0.00012 -0.00012 -3.13981 D71 3.10418 0.00000 -0.00010 0.00010 0.00000 3.10418 D72 -0.02314 0.00000 0.00005 0.00005 0.00010 -0.02303 D73 2.85761 0.00001 0.00046 0.00011 0.00057 2.85818 D74 -0.28541 0.00001 0.00049 0.00010 0.00059 -0.28482 D75 -0.29893 0.00000 0.00031 0.00015 0.00046 -0.29847 D76 2.84123 0.00000 0.00034 0.00015 0.00048 2.84171 D77 3.12827 0.00000 0.00003 0.00007 0.00011 3.12838 D78 -0.03223 0.00000 0.00014 -0.00000 0.00014 -0.03209 D79 -0.01190 0.00000 0.00000 0.00008 0.00008 -0.01181 D80 3.11079 0.00000 0.00011 0.00000 0.00011 3.11090 D81 -3.13176 -0.00000 -0.00005 -0.00003 -0.00008 -3.13184 D82 0.00224 -0.00000 -0.00003 -0.00001 -0.00004 0.00220 D83 0.00843 -0.00000 -0.00002 -0.00004 -0.00006 0.00837 D84 -3.14076 -0.00000 -0.00001 -0.00002 -0.00002 -3.14078 D85 0.00705 -0.00000 0.00002 -0.00005 -0.00003 0.00702 D86 3.13922 -0.00000 0.00005 -0.00009 -0.00004 3.13918 D87 -3.11583 -0.00000 -0.00009 0.00003 -0.00006 -3.11589 D88 0.01635 -0.00000 -0.00006 -0.00002 -0.00007 0.01627 D89 3.13921 -0.00000 0.00001 -0.00009 -0.00008 3.13913 D90 0.00133 -0.00000 -0.00003 -0.00002 -0.00005 0.00129 D91 0.00699 -0.00000 -0.00002 -0.00005 -0.00007 0.00692 D92 -3.13089 -0.00000 -0.00006 0.00002 -0.00003 -3.13092 D93 3.14056 0.00000 -0.00003 0.00013 0.00010 3.14067 D94 0.00231 0.00000 -0.00002 0.00007 0.00005 0.00236 D95 -0.00475 0.00000 0.00001 0.00006 0.00007 -0.00468 D96 3.14019 0.00000 0.00002 -0.00000 0.00002 3.14020 D97 -0.00020 -0.00000 0.00002 -0.00003 -0.00002 -0.00021 D98 -3.13414 -0.00000 -0.00000 -0.00005 -0.00005 -3.13420 D99 3.13804 0.00000 0.00001 0.00003 0.00004 3.13807 D100 0.00409 0.00000 -0.00001 0.00001 -0.00000 0.00409 D101 -3.11039 0.00000 -0.00003 0.00012 0.00009 -3.11030 D102 0.02522 0.00000 0.00007 0.00008 0.00015 0.02537 D103 0.00033 -0.00000 0.00011 -0.00019 -0.00008 0.00025 D104 3.13594 -0.00000 0.00021 -0.00023 -0.00002 3.13592 D105 -0.02026 -0.00000 0.00008 -0.00019 -0.00011 -0.02037 D106 3.10854 0.00000 -0.00001 -0.00002 -0.00003 3.10851 D107 -3.13053 0.00000 -0.00006 0.00012 0.00006 -3.13047 D108 -0.00172 0.00000 -0.00015 0.00029 0.00014 -0.00159 D109 3.14067 0.00000 0.00000 0.00000 0.00001 3.14068 D110 0.00127 -0.00000 -0.00004 -0.00002 -0.00006 0.00121 D111 0.00509 -0.00000 -0.00010 0.00004 -0.00006 0.00503 D112 -3.13432 -0.00000 -0.00014 0.00002 -0.00012 -3.13444 D113 -3.14088 0.00000 -0.00005 0.00012 0.00007 -3.14081 D114 -0.00007 -0.00000 -0.00005 0.00001 -0.00004 -0.00011 D115 -0.00148 0.00000 -0.00001 0.00015 0.00014 -0.00134 D116 3.13933 0.00000 -0.00001 0.00004 0.00003 3.13936 D117 0.00010 -0.00000 -0.00003 -0.00005 -0.00008 0.00002 D118 3.14060 -0.00000 -0.00003 -0.00009 -0.00012 3.14048 D119 -3.14070 0.00000 -0.00002 0.00006 0.00003 -3.14067 D120 -0.00020 -0.00000 -0.00003 0.00002 -0.00001 -0.00021 D121 3.13049 -0.00000 0.00002 0.00000 0.00002 3.13051 D122 0.00152 -0.00000 0.00011 -0.00017 -0.00006 0.00146 D123 -0.01004 0.00000 0.00003 0.00004 0.00006 -0.00997 D124 -3.13901 -0.00000 0.00012 -0.00013 -0.00002 -3.13902 Item Value Threshold Converged? Maximum Force 0.000069 0.000002 NO RMS Force 0.000015 0.000001 NO Maximum Displacement 0.007168 0.000006 NO RMS Displacement 0.001249 0.000004 NO Predicted change in Energy=-1.964686D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963452 7.942310 6.660517 2 9 0 -2.017218 10.800635 2.891428 3 9 0 2.343770 9.540384 -0.062837 4 8 0 1.107512 8.410356 4.434528 5 7 0 1.136559 11.165181 5.059509 6 7 0 2.179564 10.894309 5.869369 7 7 0 2.711964 12.543483 4.419816 8 7 0 -0.481796 7.355915 6.489866 9 7 0 3.710855 4.230605 12.044921 10 6 0 3.097176 11.744958 5.450523 11 6 0 1.473004 12.144471 4.200142 12 6 0 -0.086009 10.390884 5.136079 13 6 0 -0.045154 9.171698 4.179439 14 6 0 -1.329387 8.305262 4.363572 15 6 0 -1.300985 7.076680 3.444440 16 6 0 -1.461707 7.858190 5.796215 17 6 0 -2.195161 7.252958 8.032896 18 6 0 -0.875663 7.012917 7.768524 19 6 0 2.937363 4.703482 11.324763 20 6 0 0.107836 6.426372 8.697128 21 6 0 -0.142161 6.377522 10.074703 22 6 0 0.780138 5.810570 10.939916 23 6 0 1.975715 5.290143 10.430479 24 6 0 2.241851 5.341629 9.058051 25 6 0 1.310030 5.907633 8.200674 26 6 0 0.057741 9.665749 2.741363 27 6 0 1.171781 9.358041 1.961508 28 6 0 1.260310 9.849820 0.668194 29 6 0 0.278830 10.647762 0.102699 30 6 0 -0.837434 10.961024 0.871807 31 6 0 -0.925612 10.468136 2.162794 32 1 0 4.075246 11.795606 5.907262 33 1 0 0.791165 12.528092 3.453402 34 1 0 0.984272 7.984257 5.301723 35 1 0 -2.195558 8.924515 4.116474 36 1 0 -2.751911 7.046795 8.934871 37 1 0 -1.055618 6.800500 10.478812 38 1 0 0.585732 5.775787 12.005807 39 1 0 3.170730 4.937498 8.671750 40 1 0 1.505385 5.945296 7.135286 41 1 0 1.964014 8.742981 2.368267 42 1 0 0.391143 11.011474 -0.911516 43 1 0 -1.638336 11.581203 0.486914 44 1 0 -0.932936 11.037602 4.900755 45 1 0 -0.172896 10.049824 6.169266 46 1 0 -0.411552 6.478519 3.652840 47 1 0 -2.187502 6.460482 3.608716 48 1 0 -1.280995 7.383499 2.396305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824046 0.000000 3 F 8.713435 5.416100 0.000000 4 O 4.663351 4.225936 4.799124 0.000000 5 N 5.455293 3.844449 5.507791 2.824979 0.000000 6 N 5.982544 5.146833 6.086966 3.062366 1.348000 7 N 7.642113 5.266750 5.408175 4.433647 2.188795 8 N 2.555699 5.212713 7.462818 2.803955 4.378984 9 N 9.344246 12.639721 13.291369 9.064535 10.174051 10 C 7.256406 5.796356 5.985391 4.013798 2.081598 11 C 6.587393 3.962357 5.070749 3.759273 1.345629 12 C 4.074200 2.989302 5.801371 2.416435 1.449162 13 C 4.022885 2.863817 4.882602 1.404760 2.478900 14 C 2.842158 2.977786 5.883087 2.440196 3.839838 15 C 3.722400 3.832317 5.626284 2.925718 5.026521 16 C 1.734743 4.171854 7.186092 2.959723 4.269650 17 C 1.717236 6.249190 9.559033 5.019509 5.936908 18 C 2.539747 6.279811 8.836462 4.123269 5.350617 19 C 8.189311 11.525810 12.386501 8.035210 9.178771 20 C 3.984804 7.573387 9.562085 4.806798 6.061918 21 C 4.697330 8.641714 10.906571 6.124188 7.050459 22 C 6.072235 9.874417 11.722501 7.013282 7.961035 23 C 6.755885 10.156099 11.327387 6.814758 8.004222 24 C 6.293401 9.271875 10.041441 5.663989 7.150088 25 C 4.977413 7.949852 9.085765 4.526422 6.126893 26 C 5.240002 2.369798 3.620108 2.354748 2.964110 27 C 6.417565 3.621539 2.346227 2.649163 3.586727 28 C 7.575401 4.072961 1.343147 4.034932 4.585754 29 C 7.799798 3.615552 2.348971 4.945447 5.057014 30 C 6.865985 2.344458 3.607192 4.793923 4.634132 31 C 5.546360 1.353909 4.062390 3.678155 3.623449 32 H 8.059687 6.870469 6.612573 4.736698 3.122819 33 H 6.738853 3.344688 4.868359 4.244812 2.134573 34 H 4.175237 4.769743 5.748763 0.974051 3.193765 35 H 2.833116 2.247747 6.200922 3.357944 4.124670 36 H 2.453443 7.152223 10.636856 6.083381 6.862924 37 H 4.418477 8.631000 11.410047 6.618469 7.295541 38 H 6.772197 10.728297 12.763819 8.033522 8.809088 39 H 7.120544 9.731563 9.907747 5.854201 7.481322 40 H 4.917721 7.348019 8.089532 3.678168 5.629572 41 H 6.583647 4.511967 2.586568 2.261343 3.714097 42 H 8.832257 4.506334 2.587878 5.988254 6.019337 43 H 7.287720 2.556272 4.508253 5.760001 5.364863 44 H 4.098853 2.295477 6.133164 3.359049 2.079493 45 H 3.531310 3.835292 6.740345 2.708619 2.047011 46 H 4.207256 4.673179 5.547348 2.578873 5.132267 47 H 3.480144 4.402321 6.595341 3.916770 5.940402 48 H 4.618055 3.530438 4.882464 3.303597 5.219037 6 7 8 9 10 6 N 0.000000 7 N 2.259299 0.000000 8 N 4.470804 6.433978 0.000000 9 N 9.213427 11.324485 7.629188 0.000000 10 C 1.319488 1.359554 5.757862 10.016396 0.000000 11 C 2.201920 1.320034 5.656355 11.365642 2.088301 12 C 2.433921 3.602134 3.346704 10.004864 3.473479 13 C 3.282168 4.362158 2.970824 10.019371 4.255768 14 C 4.613385 5.856466 2.478063 10.050372 5.710291 15 C 5.706907 6.851354 3.166017 10.353113 6.720194 16 C 4.741543 6.423860 1.301406 8.886005 6.000823 17 C 6.089212 8.069937 2.308064 7.753192 7.406453 18 C 5.292108 7.394057 1.381211 6.860392 6.599151 19 C 8.286248 10.449627 6.488626 1.157813 9.171402 20 C 5.678973 7.905436 2.466520 5.386172 6.911147 21 C 6.593679 8.839845 3.731442 4.830812 7.790104 22 C 7.315274 9.569523 4.876834 3.508052 8.409462 23 C 7.228551 9.448866 5.082834 2.596103 8.229354 24 C 6.403423 8.579099 4.251020 3.509094 7.399220 25 C 5.572971 7.764974 2.869673 4.832662 6.695639 26 C 3.974408 4.259514 4.435956 11.377268 4.571742 27 C 4.318231 4.308420 5.220044 11.593650 4.645185 28 C 5.384070 4.841259 6.568589 12.923261 5.462260 29 C 6.076846 5.305789 7.225698 13.984826 6.143788 30 C 5.838009 5.262202 6.684750 13.813904 6.087721 31 C 4.854116 4.757433 5.348500 12.572193 5.349977 32 H 2.099376 2.151826 6.388812 9.748481 1.080646 33 H 3.230138 2.150270 6.131228 12.295815 3.149520 34 H 3.196771 4.954717 1.988932 8.185040 4.316176 35 H 5.108270 6.105138 3.321217 10.944349 6.143909 36 H 6.965637 8.969572 3.350675 7.705237 8.271954 37 H 6.962229 9.159037 4.068101 5.637049 8.183951 38 H 8.148340 10.386041 5.836268 3.486475 9.214668 39 H 6.657278 8.725848 4.893905 3.488512 7.531482 40 H 5.152649 7.236414 2.520972 5.648786 6.245663 41 H 4.114898 4.383161 4.989341 10.818994 4.449294 42 H 7.013742 6.013016 8.300939 14.995664 6.952420 43 H 6.634683 5.942963 7.431426 14.704852 6.862165 44 H 3.262882 3.972943 4.035297 10.905921 4.128486 45 H 2.517372 4.195394 2.730449 9.136200 3.752791 46 H 5.579075 6.865012 2.970434 9.616360 6.578618 47 H 6.621226 7.852741 3.465871 10.532451 7.697126 48 H 6.030210 6.831087 4.170938 11.311724 6.893399 11 12 13 14 15 11 C 0.000000 12 C 2.526176 0.000000 13 C 3.338055 1.550240 0.000000 14 C 4.756009 2.548053 1.560086 0.000000 15 C 5.826543 3.914302 2.550771 1.534609 0.000000 16 C 5.434352 2.956834 2.519104 1.506601 2.483432 17 C 7.216116 4.763051 4.811779 3.914185 4.678093 18 C 6.677008 4.354766 4.269849 3.670112 4.345419 19 C 10.405426 8.932363 8.939575 8.923909 9.257167 20 C 7.401569 5.332541 5.288642 4.937159 5.477080 21 C 8.389096 6.363979 6.524643 6.143509 6.766985 22 C 9.274854 7.444058 7.594888 7.343152 7.881387 23 C 9.276402 7.635374 7.630588 7.538037 7.920430 24 C 8.394586 6.804099 6.610648 6.601135 6.861102 25 C 7.411408 5.607156 5.353594 5.238177 5.550300 26 C 3.205475 2.506223 1.524053 2.531128 3.007279 27 C 3.586977 3.567450 2.536706 3.624100 3.676720 28 C 4.217264 4.697587 3.806958 4.769487 4.685945 29 C 4.522745 5.053119 4.347821 5.121397 5.139618 30 C 4.220957 4.367346 3.843153 4.414466 4.682034 31 C 3.565703 3.090522 2.553980 3.111990 3.644927 32 H 3.131713 4.459148 5.181502 6.616308 7.565554 33 H 1.081522 2.858057 3.534394 4.812218 5.839098 34 H 4.331249 2.639089 1.931128 2.517178 3.081493 35 H 4.881952 2.764061 2.165479 1.093062 2.160182 36 H 8.139647 5.720208 5.869912 4.950160 5.678988 37 H 8.624016 6.509669 6.806299 6.303603 7.044066 38 H 10.113150 8.303223 8.554663 8.274641 8.862789 39 H 8.649741 7.269576 6.960691 7.081899 7.203965 40 H 6.859001 5.127633 4.642292 4.613867 4.772639 41 H 3.894482 3.818241 2.738777 3.875478 3.820331 42 H 5.346321 6.098050 5.430742 6.173359 6.109030 43 H 4.877066 5.043939 4.688144 5.084852 5.399213 44 H 2.739446 1.091287 2.188618 2.812724 4.236179 45 H 3.312700 1.091488 2.178723 2.764326 4.187702 46 H 5.996174 4.196734 2.768531 2.164382 1.091933 47 H 6.786517 4.711388 3.502295 2.170111 1.092061 48 H 5.788367 4.240132 2.811499 2.173046 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430433 0.000000 18 C 2.224396 1.366963 0.000000 19 C 7.737495 6.609011 5.702586 0.000000 20 C 3.595673 2.535399 1.474317 4.228361 0.000000 21 C 4.715829 3.024925 2.502042 3.721361 1.400928 22 C 5.972962 4.402687 3.774260 2.455071 2.421012 23 C 6.315626 5.195889 4.264307 1.438291 2.790071 24 C 5.539765 4.938745 3.764967 2.455392 2.420940 25 C 4.155553 3.758246 2.487099 3.722650 1.400295 26 C 3.861102 6.236782 5.760305 10.324295 6.779912 27 C 4.887718 7.254614 6.588860 10.604373 7.422617 28 C 6.137798 8.539485 7.938834 11.952395 8.804089 29 C 6.574748 8.974038 8.562116 12.974474 9.576721 30 C 5.853810 8.177675 7.946931 12.754223 9.093528 31 C 4.505659 6.812285 6.585229 11.493280 7.752509 32 H 6.795103 8.029444 7.130912 8.996794 7.235493 33 H 5.689656 7.597167 7.198316 11.304379 8.074316 34 H 2.498645 4.254750 3.238513 7.131273 3.837176 35 H 2.120641 4.258223 4.328256 9.804256 5.703397 36 H 3.489147 1.079830 2.209483 6.600798 2.935915 37 H 4.817710 2.736016 2.724548 4.588792 2.160554 38 H 6.862029 5.069460 4.649810 2.672794 3.405731 39 H 6.185355 5.878970 4.636430 2.673518 3.405688 40 H 3.775700 4.026131 2.685181 4.598302 2.150332 41 H 4.926383 7.183796 6.341898 9.873387 6.990462 42 H 7.640020 10.040813 9.640350 14.000018 10.650327 43 H 6.486964 8.716972 8.629760 13.627143 9.850331 44 H 3.345162 5.072184 4.942213 9.816728 6.062928 45 H 2.569720 3.922388 3.503472 8.052095 4.426997 46 H 2.756877 4.792276 4.176103 8.557125 5.071226 47 H 2.695462 4.494602 4.396602 9.428079 5.582265 48 H 3.437641 5.711733 5.400219 10.232028 6.522677 21 22 23 24 25 21 C 0.000000 22 C 1.385880 0.000000 23 C 2.407150 1.399920 0.000000 24 C 2.791088 2.428565 1.398941 0.000000 25 C 2.416949 2.791711 2.407584 1.386992 0.000000 26 C 8.039296 9.088483 9.052461 7.960458 6.745053 27 C 8.742647 9.661767 9.429612 8.224204 7.131032 28 C 10.124534 11.047822 10.798364 9.574806 8.501857 29 C 10.856015 11.878342 11.757829 10.592773 9.439778 30 C 10.304620 11.424120 11.464768 10.395873 9.157546 31 C 8.941209 10.081685 10.177619 9.157427 7.890011 32 H 8.031794 8.485634 8.196863 7.412329 6.897419 33 H 9.085276 10.058484 10.122779 9.228317 8.163105 34 H 5.160599 6.046139 5.877529 4.761826 3.580838 35 H 6.797361 8.069125 8.394930 7.546314 6.170204 36 H 2.925395 4.245447 5.260525 5.278297 4.282067 37 H 1.084720 2.136019 3.387107 3.875586 3.403441 38 H 2.149669 1.084033 2.156285 3.408884 3.875697 39 H 3.875203 3.409071 2.155353 1.084144 2.150647 40 H 3.397264 3.875480 3.392452 2.145652 1.083806 41 H 8.331899 9.136398 8.770490 7.509967 6.517965 42 H 11.935449 12.948249 12.801771 11.617423 10.484539 43 H 11.011019 12.182548 12.309074 11.289488 10.019200 44 H 7.007953 8.168717 8.489487 7.733465 6.498995 45 H 5.360894 6.452801 6.740106 6.028531 4.845971 46 H 6.428305 7.414024 7.283383 6.127754 4.896177 47 H 6.782278 7.935727 8.077037 7.110995 5.798660 48 H 7.827307 8.928362 8.918310 7.807595 6.525511 26 27 28 29 30 26 C 0.000000 27 C 1.394254 0.000000 28 C 2.403765 1.386487 0.000000 29 C 2.824142 2.432265 1.385568 0.000000 30 C 2.444241 2.791764 2.382596 1.391296 0.000000 31 C 1.394830 2.381571 2.719264 2.393102 1.384688 32 H 5.540718 5.471819 6.257617 7.030168 7.084261 33 H 3.039395 3.524179 3.892380 3.876253 3.431132 34 H 3.200206 3.616556 5.002611 5.884026 5.639495 35 H 2.741845 4.021293 4.968888 5.020216 4.064447 36 H 7.287839 8.328566 9.606915 10.007977 9.165119 37 H 8.325703 9.167704 10.531387 11.146565 10.471490 38 H 10.061834 10.680072 12.066245 12.865237 12.364386 39 H 8.198570 8.280360 9.583190 10.695740 10.638955 40 H 5.936666 6.206940 7.558350 8.548386 8.359276 41 H 2.150483 1.082305 2.147217 3.406000 3.873915 42 H 3.907129 3.405510 2.144848 1.083297 2.166146 43 H 3.410012 3.874744 3.381228 2.166670 1.083610 44 H 2.743427 3.986217 4.912812 4.964040 4.030807 45 H 3.457055 4.471236 5.688222 6.112677 5.416176 46 H 3.348053 3.695835 4.803010 5.519304 5.292293 47 H 4.008385 4.732222 5.658771 5.992350 5.437667 48 H 2.668322 3.178675 3.940475 4.283585 3.914017 31 32 33 34 35 31 C 0.000000 32 H 6.386845 0.000000 33 H 2.975972 4.164511 0.000000 34 H 4.435108 4.944408 4.909176 0.000000 35 H 2.795066 7.125522 4.727149 3.521394 0.000000 36 H 7.803971 8.850293 8.523174 5.295059 5.201184 37 H 9.089808 8.495641 9.250530 5.688996 6.803694 38 H 11.008506 9.252415 10.898599 7.069718 8.938213 39 H 9.472829 7.449442 9.513706 5.041867 8.089741 40 H 7.147832 6.506793 7.576251 2.791214 5.629028 41 H 3.371693 5.128382 4.108547 3.184450 4.515664 42 H 3.388280 7.789943 4.638174 6.936871 6.027197 43 H 2.134355 7.878525 3.949573 6.557323 4.532349 44 H 2.796565 5.164253 2.699799 3.627585 2.583495 45 H 4.097973 4.600338 3.800940 2.521554 3.093774 46 H 4.289701 7.313356 6.171194 2.633323 3.062765 47 H 4.443461 8.542182 6.761099 3.904909 2.515819 48 H 3.113810 7.777070 5.646073 3.732800 2.483976 36 37 38 39 40 36 H 0.000000 37 H 2.306908 0.000000 38 H 4.710198 2.464910 0.000000 39 H 6.292539 4.959664 4.301265 0.000000 40 H 4.751460 4.297590 4.959483 2.479870 0.000000 41 H 8.260586 8.869744 10.177725 7.461352 5.546337 42 H 11.070176 12.229677 13.939423 11.681536 9.573856 43 H 9.652403 11.092011 13.089471 11.586954 9.265381 44 H 5.958968 7.005912 8.970776 8.262672 6.072077 45 H 4.828878 5.468957 7.273797 6.601375 4.538389 46 H 5.805176 6.863846 8.441592 6.355860 4.010786 47 H 5.387973 6.971011 8.869655 7.527580 5.132205 48 H 6.710425 8.106639 9.920279 8.073537 5.682454 41 42 43 44 45 41 H 0.000000 42 H 4.286835 0.000000 43 H 4.957007 2.529622 0.000000 44 H 4.480077 5.961238 4.502786 0.000000 45 H 4.552122 7.168011 6.064797 1.778338 0.000000 46 H 3.524376 6.482695 6.129068 4.755456 4.375337 47 H 4.897305 6.913279 6.022376 4.918671 4.847518 48 H 3.518389 5.186514 4.625385 4.443634 4.751043 46 47 48 46 H 0.000000 47 H 1.776589 0.000000 48 H 1.775894 1.773035 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361006 0.0722615 0.0650451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8743946853 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.001789 0.000698 -0.000482 Rot= 1.000000 -0.000017 -0.000022 0.000039 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2907. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2366 53. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1279 224. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005477 A.U. after 7 cycles NFock= 7 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 0.000014631 -0.000005177 -0.000008862 2 9 0.000007097 0.000001185 -0.000009556 3 9 0.000025853 -0.000001504 -0.000017820 4 8 0.000014297 -0.000013336 -0.000005982 5 7 -0.000020834 0.000077312 0.000001307 6 7 0.000021164 -0.000015826 0.000018006 7 7 0.000016974 0.000009062 0.000006655 8 7 -0.000019469 -0.000000347 0.000003319 9 7 -0.000020138 0.000015931 -0.000015604 10 6 -0.000026656 -0.000000651 -0.000008985 11 6 -0.000017272 -0.000056711 0.000008895 12 6 0.000005176 -0.000067375 -0.000019701 13 6 -0.000048764 0.000066051 -0.000020829 14 6 0.000028855 -0.000011242 0.000003156 15 6 0.000017896 0.000008971 0.000017038 16 6 0.000003194 -0.000012450 0.000002551 17 6 -0.000001935 -0.000000691 -0.000003341 18 6 0.000007360 -0.000006800 0.000003037 19 6 0.000043086 -0.000027429 0.000029017 20 6 0.000012094 -0.000004774 0.000007463 21 6 0.000006776 -0.000005877 -0.000037009 22 6 0.000027874 -0.000011346 -0.000017832 23 6 -0.000029130 0.000016309 -0.000003049 24 6 -0.000005571 0.000002727 0.000017882 25 6 -0.000023353 0.000012232 0.000011362 26 6 0.000008364 -0.000016598 0.000005321 27 6 0.000017747 -0.000004854 -0.000006033 28 6 -0.000054933 0.000012577 0.000047618 29 6 0.000028276 -0.000000615 -0.000021760 30 6 0.000003155 -0.000004994 0.000004702 31 6 -0.000022823 0.000008748 0.000020595 32 1 -0.000002603 0.000007863 0.000000505 33 1 0.000000753 0.000013659 0.000000744 34 1 -0.000002720 -0.000002571 0.000001057 35 1 -0.000006695 0.000003720 -0.000002142 36 1 0.000001830 -0.000000267 -0.000003058 37 1 -0.000004827 -0.000001027 -0.000000748 38 1 0.000003490 -0.000002654 -0.000002060 39 1 -0.000001396 0.000002235 0.000005161 40 1 -0.000001570 0.000002821 -0.000003892 41 1 0.000001980 0.000005946 -0.000003442 42 1 -0.000004242 0.000001520 0.000005849 43 1 -0.000001491 -0.000000590 -0.000002164 44 1 -0.000005527 0.000011114 -0.000011191 45 1 0.000011171 0.000003169 0.000010232 46 1 -0.000003476 0.000002175 -0.000004774 47 1 -0.000008050 -0.000008354 -0.000001008 48 1 0.000004383 -0.000001266 -0.000000630 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077312 RMS 0.000018251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032298 RMS 0.000008081 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= -2.22D-07 DEPred=-1.96D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 7.09D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00142 0.00290 0.00309 0.00718 0.00958 Eigenvalues --- 0.01063 0.01106 0.01253 0.01492 0.01638 Eigenvalues --- 0.01755 0.01794 0.01868 0.02094 0.02100 Eigenvalues --- 0.02150 0.02157 0.02185 0.02186 0.02197 Eigenvalues --- 0.02206 0.02210 0.02215 0.02220 0.02233 Eigenvalues --- 0.02242 0.02255 0.02265 0.02266 0.02292 Eigenvalues --- 0.02370 0.02452 0.02473 0.02547 0.02948 Eigenvalues --- 0.03513 0.04460 0.04843 0.05009 0.05432 Eigenvalues --- 0.05576 0.05662 0.05664 0.05870 0.06419 Eigenvalues --- 0.07019 0.08059 0.08395 0.09348 0.12690 Eigenvalues --- 0.15560 0.15919 0.15987 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16023 0.16069 0.16157 0.16608 0.17451 Eigenvalues --- 0.18624 0.19444 0.20616 0.22022 0.22363 Eigenvalues --- 0.22639 0.22973 0.23424 0.23531 0.23990 Eigenvalues --- 0.24306 0.24585 0.24735 0.24863 0.24993 Eigenvalues --- 0.24999 0.25057 0.25233 0.25965 0.26421 Eigenvalues --- 0.26621 0.28569 0.28900 0.29440 0.30668 Eigenvalues --- 0.31057 0.32951 0.34023 0.34498 0.34581 Eigenvalues --- 0.34586 0.34652 0.34882 0.35016 0.35354 Eigenvalues --- 0.35431 0.35494 0.35536 0.35543 0.35559 Eigenvalues --- 0.35624 0.35746 0.35829 0.36075 0.36428 Eigenvalues --- 0.37934 0.39652 0.40146 0.41947 0.42557 Eigenvalues --- 0.43078 0.43338 0.44767 0.45806 0.46703 Eigenvalues --- 0.46826 0.46874 0.47124 0.47219 0.47530 Eigenvalues --- 0.47823 0.48200 0.49488 0.50086 0.52816 Eigenvalues --- 0.53434 0.53622 0.54314 0.56214 0.60311 Eigenvalues --- 0.64771 0.68668 1.30513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.20707560D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.36693 -0.16953 -0.13882 -0.07165 -0.01367 RFO-DIIS coefs: -0.01413 0.03022 0.01460 -0.00361 -0.00034 Iteration 1 RMS(Cart)= 0.00057520 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27819 -0.00001 -0.00001 -0.00004 -0.00005 3.27814 R2 3.24511 -0.00000 -0.00001 -0.00000 -0.00002 3.24509 R3 2.55852 -0.00001 -0.00004 -0.00000 -0.00004 2.55848 R4 2.53818 0.00003 0.00006 0.00002 0.00008 2.53826 R5 2.65461 0.00002 0.00007 -0.00001 0.00006 2.65467 R6 1.84069 0.00000 -0.00001 -0.00000 -0.00001 1.84068 R7 2.54735 0.00002 -0.00001 0.00005 0.00004 2.54739 R8 2.54287 -0.00003 -0.00001 -0.00004 -0.00005 2.54281 R9 2.73852 0.00000 0.00007 -0.00001 0.00005 2.73857 R10 2.49347 -0.00001 -0.00002 -0.00000 -0.00002 2.49345 R11 2.56919 -0.00001 0.00004 -0.00004 0.00000 2.56919 R12 2.49450 0.00001 0.00001 0.00002 0.00003 2.49453 R13 2.45930 -0.00001 0.00002 -0.00003 -0.00000 2.45930 R14 2.61011 -0.00001 0.00001 -0.00001 -0.00000 2.61011 R15 2.18795 -0.00003 0.00002 -0.00003 -0.00001 2.18794 R16 2.04213 -0.00000 -0.00001 0.00001 -0.00000 2.04212 R17 2.04378 0.00000 -0.00001 0.00001 0.00000 2.04378 R18 2.92953 -0.00003 -0.00001 -0.00006 -0.00007 2.92945 R19 2.06223 0.00001 -0.00002 0.00004 0.00002 2.06225 R20 2.06261 0.00001 -0.00001 0.00002 0.00001 2.06262 R21 2.94814 -0.00001 0.00009 -0.00007 0.00001 2.94815 R22 2.88004 -0.00002 -0.00008 -0.00001 -0.00009 2.87995 R23 2.89999 -0.00001 -0.00005 -0.00002 -0.00007 2.89992 R24 2.84706 -0.00000 -0.00006 0.00003 -0.00003 2.84704 R25 2.06559 0.00001 -0.00003 0.00003 0.00001 2.06559 R26 2.06345 -0.00001 -0.00002 -0.00001 -0.00003 2.06343 R27 2.06370 0.00001 0.00000 0.00003 0.00003 2.06373 R28 2.06415 -0.00000 -0.00001 0.00001 -0.00000 2.06415 R29 2.58319 -0.00000 0.00001 -0.00001 0.00001 2.58319 R30 2.04058 -0.00000 -0.00000 -0.00000 -0.00001 2.04058 R31 2.78606 -0.00001 0.00003 -0.00003 -0.00000 2.78605 R32 2.71798 0.00003 -0.00001 0.00006 0.00005 2.71803 R33 2.64737 -0.00003 0.00000 -0.00005 -0.00005 2.64732 R34 2.64617 -0.00003 -0.00000 -0.00005 -0.00005 2.64612 R35 2.61893 0.00001 0.00003 -0.00000 0.00003 2.61896 R36 2.04982 0.00000 -0.00001 0.00002 0.00000 2.04983 R37 2.64547 -0.00003 -0.00001 -0.00004 -0.00006 2.64541 R38 2.04853 -0.00000 -0.00001 0.00000 -0.00001 2.04852 R39 2.64362 -0.00002 -0.00000 -0.00002 -0.00003 2.64359 R40 2.62103 0.00001 0.00003 -0.00000 0.00002 2.62106 R41 2.04873 -0.00000 -0.00002 -0.00000 -0.00002 2.04872 R42 2.04810 0.00000 -0.00001 0.00001 0.00000 2.04810 R43 2.63476 0.00000 0.00002 -0.00000 0.00002 2.63478 R44 2.63585 0.00001 -0.00003 0.00004 0.00001 2.63586 R45 2.62008 -0.00002 -0.00003 -0.00002 -0.00005 2.62003 R46 2.04526 -0.00000 0.00001 -0.00001 -0.00000 2.04526 R47 2.61834 -0.00001 0.00001 -0.00003 -0.00002 2.61833 R48 2.62917 0.00001 -0.00002 0.00002 -0.00000 2.62917 R49 2.04713 -0.00001 0.00001 -0.00002 -0.00001 2.04713 R50 2.61668 0.00001 0.00003 -0.00000 0.00003 2.61671 R51 2.04773 0.00000 -0.00001 0.00001 -0.00000 2.04772 A1 1.56220 0.00000 -0.00004 0.00004 0.00001 1.56220 A2 1.87018 -0.00000 0.00014 -0.00013 0.00001 1.87020 A3 1.91396 0.00001 0.00005 -0.00002 0.00003 1.91398 A4 2.11023 -0.00001 -0.00016 0.00004 -0.00013 2.11010 A5 2.25689 0.00000 0.00009 -0.00003 0.00006 2.25695 A6 1.79039 -0.00001 -0.00009 0.00003 -0.00006 1.79033 A7 1.78704 -0.00001 -0.00010 0.00005 -0.00005 1.78699 A8 1.95471 0.00001 -0.00004 0.00003 -0.00000 1.95471 A9 2.00673 0.00001 0.00011 -0.00005 0.00006 2.00679 A10 2.12406 -0.00000 -0.00004 0.00005 0.00000 2.12407 A11 2.15237 -0.00001 -0.00007 0.00000 -0.00007 2.15230 A12 1.92663 0.00000 0.00002 -0.00001 0.00001 1.92665 A13 2.14297 0.00001 -0.00005 0.00008 0.00003 2.14300 A14 2.21356 -0.00001 0.00002 -0.00007 -0.00004 2.21351 A15 1.94482 0.00001 -0.00007 0.00008 0.00000 1.94483 A16 1.90360 -0.00001 0.00004 -0.00008 -0.00004 1.90356 A17 1.85889 -0.00001 -0.00008 -0.00006 -0.00014 1.85875 A18 1.93205 -0.00001 0.00010 -0.00008 0.00002 1.93207 A19 1.91823 0.00001 0.00002 0.00008 0.00010 1.91833 A20 1.90447 0.00001 -0.00001 0.00007 0.00006 1.90453 A21 1.91325 0.00001 -0.00005 0.00003 -0.00002 1.91323 A22 1.93160 -0.00001 -0.00010 -0.00009 -0.00018 1.93142 A23 1.86673 -0.00001 0.00004 -0.00010 -0.00006 1.86667 A24 1.92011 -0.00000 0.00007 0.00001 0.00007 1.92018 A25 1.90616 0.00000 -0.00001 0.00009 0.00008 1.90624 A26 1.92515 0.00001 0.00006 0.00005 0.00011 1.92526 A27 1.93767 0.00000 -0.00001 -0.00000 -0.00001 1.93766 A28 1.92766 0.00001 -0.00024 0.00016 -0.00008 1.92758 A29 1.88703 -0.00000 0.00011 -0.00008 0.00004 1.88707 A30 1.91091 -0.00001 0.00014 -0.00010 0.00004 1.91095 A31 1.91009 0.00000 -0.00001 0.00001 0.00000 1.91010 A32 1.88965 0.00000 -0.00000 0.00000 0.00000 1.88965 A33 1.91700 0.00000 0.00014 -0.00004 0.00010 1.91709 A34 1.92475 0.00000 -0.00008 0.00004 -0.00005 1.92471 A35 1.92856 -0.00000 -0.00008 0.00003 -0.00005 1.92851 A36 1.90015 -0.00000 0.00000 0.00000 0.00000 1.90015 A37 1.89875 -0.00000 0.00004 -0.00004 0.00000 1.89875 A38 1.89409 -0.00000 -0.00002 0.00001 -0.00001 1.89408 A39 1.98776 -0.00000 0.00005 -0.00004 0.00001 1.98777 A40 2.13579 -0.00001 -0.00001 0.00000 -0.00001 2.13579 A41 2.15944 0.00001 -0.00004 0.00004 0.00000 2.15944 A42 1.92601 -0.00000 0.00004 -0.00004 -0.00000 1.92601 A43 2.11007 0.00000 -0.00001 0.00001 0.00000 2.11008 A44 2.24683 0.00000 -0.00003 0.00002 -0.00000 2.24683 A45 1.99401 -0.00001 -0.00001 0.00000 -0.00001 1.99400 A46 2.08479 -0.00000 0.00001 -0.00001 -0.00001 2.08478 A47 2.20430 0.00001 0.00001 0.00001 0.00002 2.20432 A48 2.11085 0.00000 0.00004 -0.00001 0.00003 2.11088 A49 2.09069 0.00000 -0.00003 0.00002 -0.00001 2.09068 A50 2.08164 -0.00001 -0.00001 -0.00001 -0.00002 2.08162 A51 2.10529 0.00000 0.00000 0.00001 0.00001 2.10530 A52 2.09788 -0.00000 0.00000 -0.00001 -0.00000 2.09788 A53 2.07986 -0.00000 -0.00001 -0.00000 -0.00001 2.07986 A54 2.08662 0.00001 -0.00001 0.00003 0.00001 2.08663 A55 2.10324 0.00000 -0.00001 0.00001 -0.00000 2.10323 A56 2.09329 -0.00001 0.00003 -0.00003 -0.00001 2.09328 A57 2.09022 0.00001 -0.00001 0.00003 0.00002 2.09024 A58 2.09186 0.00000 -0.00002 0.00002 0.00000 2.09186 A59 2.10110 -0.00001 0.00003 -0.00006 -0.00002 2.10108 A60 2.08708 0.00001 -0.00003 0.00004 0.00001 2.08708 A61 2.09306 -0.00001 0.00003 -0.00004 -0.00001 2.09305 A62 2.10304 -0.00000 0.00000 0.00000 0.00000 2.10305 A63 2.10459 0.00000 0.00002 -0.00001 0.00001 2.10460 A64 2.08333 -0.00001 -0.00004 -0.00000 -0.00004 2.08329 A65 2.09524 0.00000 0.00002 0.00001 0.00003 2.09527 A66 2.10619 -0.00001 0.00004 -0.00005 -0.00001 2.10618 A67 2.12973 0.00000 -0.00004 0.00004 -0.00001 2.12972 A68 2.04683 0.00000 0.00000 0.00001 0.00002 2.04685 A69 2.08804 -0.00001 -0.00000 -0.00003 -0.00003 2.08801 A70 2.09449 0.00001 0.00004 0.00002 0.00006 2.09454 A71 2.10064 -0.00000 -0.00003 0.00001 -0.00003 2.10062 A72 2.06858 -0.00001 -0.00002 -0.00001 -0.00002 2.06856 A73 2.07367 -0.00001 0.00001 -0.00005 -0.00004 2.07364 A74 2.14093 0.00002 0.00000 0.00005 0.00006 2.14099 A75 2.06279 -0.00001 0.00001 -0.00004 -0.00003 2.06275 A76 2.09673 0.00001 0.00001 0.00004 0.00005 2.09677 A77 2.12367 0.00000 -0.00002 0.00000 -0.00001 2.12366 A78 2.07869 0.00001 -0.00001 0.00003 0.00002 2.07871 A79 2.12411 -0.00000 -0.00002 -0.00001 -0.00003 2.12408 A80 2.08038 -0.00000 0.00003 -0.00002 0.00001 2.08040 A81 2.07883 0.00001 -0.00002 0.00005 0.00003 2.07886 A82 2.05520 -0.00000 0.00002 -0.00002 -0.00000 2.05519 A83 2.14909 -0.00001 0.00000 -0.00003 -0.00003 2.14906 A84 3.14119 -0.00001 -0.00007 -0.00001 -0.00008 3.14112 A85 3.14245 -0.00000 -0.00019 0.00005 -0.00014 3.14231 D1 -0.00043 0.00000 -0.00014 0.00019 0.00005 -0.00038 D2 3.12098 0.00000 0.00020 0.00012 0.00031 3.12129 D3 0.00728 -0.00000 0.00009 -0.00017 -0.00007 0.00720 D4 -3.11176 -0.00000 0.00004 -0.00014 -0.00009 -3.11186 D5 1.22184 0.00000 -0.00020 0.00023 0.00003 1.22187 D6 -0.89917 0.00001 -0.00018 0.00026 0.00008 -0.89909 D7 -2.99675 0.00000 -0.00022 0.00030 0.00008 -2.99666 D8 0.00641 0.00000 0.00004 0.00019 0.00022 0.00664 D9 3.08450 -0.00000 -0.00029 -0.00011 -0.00040 3.08410 D10 -0.00784 -0.00000 -0.00003 -0.00023 -0.00025 -0.00809 D11 3.14136 0.00000 0.00012 -0.00010 0.00002 3.14138 D12 -3.07899 0.00001 0.00035 0.00010 0.00045 -3.07854 D13 0.07021 0.00001 0.00049 0.00023 0.00072 0.07093 D14 -1.57661 -0.00000 -0.00001 -0.00001 -0.00003 -1.57664 D15 2.56840 0.00000 -0.00012 0.00009 -0.00002 2.56838 D16 0.51525 0.00001 -0.00008 0.00009 0.00001 0.51526 D17 1.48766 -0.00001 -0.00041 -0.00037 -0.00079 1.48687 D18 -0.65051 -0.00001 -0.00052 -0.00027 -0.00079 -0.65130 D19 -2.70366 -0.00000 -0.00049 -0.00027 -0.00076 -2.70442 D20 -0.00315 -0.00000 -0.00004 -0.00009 -0.00013 -0.00328 D21 3.13176 -0.00000 0.00001 -0.00013 -0.00012 3.13165 D22 -0.00134 -0.00000 0.00002 -0.00004 -0.00002 -0.00135 D23 -3.13613 0.00000 -0.00003 -0.00000 -0.00003 -3.13616 D24 0.00542 0.00000 0.00000 0.00016 0.00016 0.00559 D25 3.13903 -0.00000 -0.00015 0.00002 -0.00013 3.13890 D26 -0.00655 -0.00000 0.00014 -0.00015 -0.00001 -0.00656 D27 -3.12764 -0.00000 -0.00020 -0.00008 -0.00028 -3.12792 D28 0.01251 -0.00000 -0.00006 0.00001 -0.00005 0.01246 D29 3.14079 0.00000 -0.00008 0.00009 0.00001 3.14080 D30 0.94194 0.00000 -0.00008 -0.00001 -0.00009 0.94185 D31 3.06984 -0.00001 -0.00020 -0.00009 -0.00029 3.06955 D32 -1.09801 0.00001 -0.00009 0.00004 -0.00005 -1.09807 D33 3.06367 -0.00000 -0.00001 -0.00011 -0.00013 3.06354 D34 -1.09162 -0.00001 -0.00013 -0.00020 -0.00032 -1.09194 D35 1.02371 0.00000 -0.00002 -0.00007 -0.00009 1.02362 D36 -1.11448 0.00001 0.00005 -0.00003 0.00002 -1.11446 D37 1.01342 -0.00000 -0.00006 -0.00011 -0.00017 1.01325 D38 3.12875 0.00001 0.00005 0.00001 0.00006 3.12881 D39 -1.00669 0.00001 0.00027 0.00006 0.00033 -1.00636 D40 1.11644 0.00000 0.00028 0.00005 0.00033 1.11676 D41 -3.10212 0.00000 0.00021 0.00009 0.00031 -3.10181 D42 -3.12365 0.00001 0.00036 0.00007 0.00043 -3.12322 D43 -1.00053 0.00000 0.00037 0.00006 0.00043 -1.00010 D44 1.06411 0.00000 0.00030 0.00011 0.00041 1.06451 D45 1.05561 -0.00000 0.00029 -0.00008 0.00021 1.05582 D46 -3.10445 -0.00001 0.00030 -0.00009 0.00021 -3.10424 D47 -1.03982 -0.00000 0.00023 -0.00004 0.00019 -1.03963 D48 -0.02280 -0.00001 -0.00012 -0.00010 -0.00021 -0.02302 D49 -3.13185 -0.00000 -0.00007 -0.00002 -0.00009 -3.13194 D50 2.04642 -0.00000 -0.00017 -0.00006 -0.00023 2.04619 D51 -1.06263 0.00000 -0.00012 0.00001 -0.00011 -1.06274 D52 -2.12450 0.00000 -0.00006 0.00003 -0.00002 -2.12452 D53 1.04963 0.00001 -0.00001 0.00011 0.00010 1.04973 D54 1.01206 0.00000 0.00056 -0.00000 0.00056 1.01262 D55 3.10628 0.00000 0.00060 -0.00000 0.00060 3.10688 D56 -1.08282 0.00000 0.00047 0.00005 0.00052 -1.08230 D57 -1.12083 -0.00000 0.00077 -0.00014 0.00063 -1.12019 D58 0.97339 -0.00000 0.00081 -0.00014 0.00067 0.97406 D59 3.06748 -0.00000 0.00068 -0.00009 0.00060 3.06807 D60 3.09372 0.00000 0.00070 -0.00009 0.00060 3.09433 D61 -1.09524 0.00000 0.00073 -0.00009 0.00064 -1.09460 D62 0.99884 0.00000 0.00061 -0.00004 0.00057 0.99941 D63 2.35238 -0.00000 -0.00125 0.00008 -0.00117 2.35121 D64 -0.81140 -0.00000 -0.00088 0.00000 -0.00088 -0.81228 D65 -1.79193 -0.00000 -0.00132 0.00012 -0.00120 -1.79313 D66 1.32747 0.00000 -0.00095 0.00004 -0.00091 1.32656 D67 0.28935 -0.00000 -0.00125 0.00008 -0.00117 0.28818 D68 -2.87443 -0.00000 -0.00088 0.00000 -0.00088 -2.87531 D69 -0.01261 0.00000 -0.00004 0.00013 0.00008 -0.01252 D70 -3.13981 0.00000 -0.00002 0.00005 0.00003 -3.13979 D71 3.10418 0.00000 0.00002 0.00009 0.00011 3.10429 D72 -0.02303 0.00000 0.00004 0.00001 0.00005 -0.02298 D73 2.85818 0.00000 0.00026 0.00017 0.00043 2.85861 D74 -0.28482 0.00000 0.00028 0.00015 0.00043 -0.28439 D75 -0.29847 0.00000 0.00024 0.00025 0.00049 -0.29798 D76 2.84171 0.00000 0.00026 0.00023 0.00050 2.84221 D77 3.12838 0.00000 0.00006 0.00000 0.00006 3.12844 D78 -0.03209 0.00000 0.00010 -0.00003 0.00007 -0.03202 D79 -0.01181 0.00000 0.00004 0.00002 0.00006 -0.01176 D80 3.11090 0.00000 0.00007 -0.00001 0.00006 3.11097 D81 -3.13184 -0.00000 -0.00005 0.00000 -0.00005 -3.13189 D82 0.00220 -0.00000 -0.00003 0.00001 -0.00003 0.00217 D83 0.00837 -0.00000 -0.00003 -0.00001 -0.00004 0.00833 D84 -3.14078 -0.00000 -0.00001 -0.00001 -0.00002 -3.14080 D85 0.00702 -0.00000 -0.00001 -0.00002 -0.00003 0.00699 D86 3.13918 -0.00000 -0.00001 -0.00002 -0.00002 3.13916 D87 -3.11589 -0.00000 -0.00005 0.00001 -0.00004 -3.11593 D88 0.01627 -0.00000 -0.00005 0.00001 -0.00003 0.01624 D89 3.13913 0.00000 -0.00003 0.00002 -0.00002 3.13912 D90 0.00129 0.00000 -0.00002 0.00002 -0.00001 0.00128 D91 0.00692 0.00000 -0.00003 0.00001 -0.00002 0.00690 D92 -3.13092 0.00000 -0.00002 0.00001 -0.00001 -3.13094 D93 3.14067 0.00000 0.00004 -0.00001 0.00003 3.14070 D94 0.00236 0.00000 0.00002 0.00000 0.00003 0.00239 D95 -0.00468 0.00000 0.00003 -0.00001 0.00002 -0.00466 D96 3.14020 0.00000 0.00001 0.00001 0.00002 3.14022 D97 -0.00021 -0.00000 -0.00000 0.00001 0.00000 -0.00021 D98 -3.13420 -0.00000 -0.00002 0.00000 -0.00002 -3.13421 D99 3.13807 0.00000 0.00001 -0.00001 0.00001 3.13808 D100 0.00409 -0.00000 -0.00000 -0.00001 -0.00001 0.00408 D101 -3.11030 0.00000 0.00003 0.00007 0.00010 -3.11020 D102 0.02537 0.00000 0.00009 -0.00001 0.00007 0.02545 D103 0.00025 -0.00000 -0.00001 0.00000 -0.00001 0.00024 D104 3.13592 -0.00000 0.00005 -0.00009 -0.00004 3.13588 D105 -0.02037 -0.00000 -0.00006 -0.00000 -0.00006 -0.02044 D106 3.10851 -0.00000 -0.00000 -0.00007 -0.00007 3.10845 D107 -3.13047 0.00000 -0.00002 0.00007 0.00005 -3.13042 D108 -0.00159 0.00000 0.00004 0.00001 0.00005 -0.00154 D109 3.14068 -0.00000 0.00001 -0.00005 -0.00004 3.14064 D110 0.00121 0.00000 -0.00004 0.00003 -0.00002 0.00119 D111 0.00503 0.00000 -0.00005 0.00004 -0.00001 0.00502 D112 -3.13444 0.00000 -0.00010 0.00012 0.00001 -3.13443 D113 -3.14081 0.00000 0.00002 0.00001 0.00003 -3.14077 D114 -0.00011 0.00000 -0.00003 0.00007 0.00004 -0.00007 D115 -0.00134 0.00000 0.00007 -0.00006 0.00001 -0.00133 D116 3.13936 0.00000 0.00002 -0.00000 0.00002 3.13938 D117 0.00002 0.00000 -0.00005 0.00007 0.00002 0.00004 D118 3.14048 -0.00000 -0.00006 0.00005 -0.00001 3.14047 D119 -3.14067 0.00000 0.00001 0.00001 0.00002 -3.14065 D120 -0.00021 -0.00000 -0.00001 -0.00001 -0.00001 -0.00022 D121 3.13051 -0.00000 0.00005 -0.00011 -0.00006 3.13045 D122 0.00146 -0.00000 -0.00001 -0.00004 -0.00005 0.00141 D123 -0.00997 -0.00000 0.00006 -0.00009 -0.00003 -0.01000 D124 -3.13902 -0.00000 0.00000 -0.00003 -0.00002 -3.13905 Item Value Threshold Converged? Maximum Force 0.000032 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.003955 0.000006 NO RMS Displacement 0.000575 0.000004 NO Predicted change in Energy=-5.880632D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963036 7.943482 6.660784 2 9 0 -2.017695 10.800234 2.891113 3 9 0 2.344100 9.541381 -0.062559 4 8 0 1.107437 8.410533 4.434337 5 7 0 1.136127 11.165208 5.059671 6 7 0 2.178988 10.894217 5.869710 7 7 0 2.711958 12.542932 4.419789 8 7 0 -0.481798 7.355518 6.489698 9 7 0 3.710760 4.230188 12.044814 10 6 0 3.096799 11.744593 5.450780 11 6 0 1.472960 12.144054 4.199996 12 6 0 -0.086409 10.390786 5.136027 13 6 0 -0.045361 9.171744 4.179275 14 6 0 -1.329317 8.304883 4.363398 15 6 0 -1.300329 7.076149 3.444552 16 6 0 -1.461595 7.858124 5.796128 17 6 0 -2.194791 7.254265 8.033244 18 6 0 -0.875522 7.013254 7.768595 19 6 0 2.937295 4.703055 11.324629 20 6 0 0.107883 6.426474 8.697148 21 6 0 -0.141936 6.377829 10.074736 22 6 0 0.780328 5.810711 10.939901 23 6 0 1.975663 5.289879 10.430393 24 6 0 2.241604 5.341113 9.057932 25 6 0 1.309826 5.907303 8.200612 26 6 0 0.057558 9.665837 2.741267 27 6 0 1.171815 9.358495 1.961561 28 6 0 1.260388 9.850428 0.668337 29 6 0 0.278808 10.648146 0.102721 30 6 0 -0.837663 10.961031 0.871680 31 6 0 -0.925920 10.468034 2.162635 32 1 0 4.074808 11.795203 5.907652 33 1 0 0.791313 12.527691 3.453087 34 1 0 0.984227 7.984297 5.301466 35 1 0 -2.195701 8.923751 4.116067 36 1 0 -2.751401 7.048888 8.935481 37 1 0 -1.055229 6.801088 10.478923 38 1 0 0.586054 5.776114 12.005818 39 1 0 3.170297 4.936652 8.671553 40 1 0 1.505018 5.944800 7.135186 41 1 0 1.964186 8.743633 2.368349 42 1 0 0.391166 11.011978 -0.911440 43 1 0 -1.638655 11.581032 0.486686 44 1 0 -0.933344 11.037500 4.900681 45 1 0 -0.173256 10.049697 6.169212 46 1 0 -0.411047 6.477994 3.653530 47 1 0 -2.186975 6.460003 3.608426 48 1 0 -1.279751 7.382807 2.396382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823393 0.000000 3 F 8.713341 5.416101 0.000000 4 O 4.663041 4.225951 4.798982 0.000000 5 N 5.454009 3.844794 5.507563 2.824907 0.000000 6 N 5.981057 5.147137 6.086809 3.062222 1.348020 7 N 7.640848 5.267207 5.407039 4.432992 2.188793 8 N 2.555683 5.212951 7.462960 2.804145 4.379086 9 N 9.344297 12.640053 13.291540 9.064873 10.174255 10 C 7.254940 5.796702 5.984781 4.013312 2.081559 11 C 6.586224 3.962789 5.069730 3.758684 1.345600 12 C 4.072980 2.989507 5.801220 2.416410 1.449191 13 C 4.022355 2.863816 4.882552 1.404793 2.478893 14 C 2.842117 2.977962 5.883198 2.440075 3.839879 15 C 3.723037 3.832716 5.626638 2.925336 5.026462 16 C 1.734716 4.171854 7.186159 2.959655 4.269348 17 C 1.717227 6.248741 9.558999 5.019342 5.935708 18 C 2.539741 6.279777 8.836536 4.123322 5.350114 19 C 8.189366 11.526131 12.386659 8.035539 9.178961 20 C 3.984800 7.573499 9.562206 4.806989 6.061693 21 C 4.697334 8.641792 10.906566 6.124289 7.050058 22 C 6.072259 9.874576 11.722518 7.013447 7.960800 23 C 6.755909 10.156360 11.327536 6.815055 8.004309 24 C 6.293403 9.272178 10.041719 5.664389 7.150403 25 C 4.977393 7.950090 9.086046 4.526802 6.127091 26 C 5.239571 2.369807 3.620111 2.354681 2.964190 27 C 6.417316 3.621554 2.346223 2.649038 3.586610 28 C 7.575168 4.072922 1.343187 4.034780 4.585619 29 C 7.799548 3.615548 2.348973 4.945345 5.057044 30 C 6.865605 2.344449 3.607191 4.793848 4.634307 31 C 5.545858 1.353887 4.062414 3.678109 3.623659 32 H 8.058177 6.870812 6.611995 4.736237 3.122789 33 H 6.737910 3.345213 4.867130 4.244264 2.134565 34 H 4.174961 4.769784 5.748611 0.974048 3.193702 35 H 2.832899 2.247973 6.200982 3.357888 4.124997 36 H 2.453433 7.151594 10.636793 6.083173 6.861404 37 H 4.418481 8.631011 11.409973 6.618493 7.294921 38 H 6.772216 10.728426 12.763764 8.033636 8.808738 39 H 7.120533 9.731924 9.908121 5.854677 7.481875 40 H 4.917650 7.348257 8.089931 3.678653 5.629964 41 H 6.583521 4.512014 2.586514 2.261257 3.713882 42 H 8.832039 4.506314 2.587896 5.988147 6.019353 43 H 7.287334 2.556284 4.508235 5.759951 5.365120 44 H 4.097629 2.295751 6.133006 3.359051 2.079494 45 H 3.529966 3.835517 6.740210 2.708657 2.046932 46 H 4.207598 4.673795 5.548378 2.578790 5.132344 47 H 3.481360 4.402363 6.595579 3.916611 5.940376 48 H 4.618758 3.531023 4.882430 3.302749 5.218825 6 7 8 9 10 6 N 0.000000 7 N 2.259334 0.000000 8 N 4.470632 6.433806 0.000000 9 N 9.213442 11.324325 7.629190 0.000000 10 C 1.319477 1.359555 5.757576 10.016213 0.000000 11 C 2.201935 1.320049 5.656314 11.365659 2.088273 12 C 2.433877 3.602164 3.346880 10.005139 3.473424 13 C 3.282105 4.361831 2.971061 10.019687 4.255520 14 C 4.613223 5.856291 2.478051 10.050357 5.710036 15 C 5.706546 6.850930 3.165589 10.352536 6.719676 16 C 4.741004 6.423417 1.301405 8.886014 6.000239 17 C 6.087698 8.068658 2.308058 7.753274 7.404937 18 C 5.291282 7.393365 1.381210 6.860429 6.598270 19 C 8.286232 10.449462 6.488630 1.157807 9.171193 20 C 5.678433 7.904939 2.466512 5.386210 6.910493 21 C 6.592927 8.839210 3.731472 4.830821 7.789257 22 C 7.314719 9.569005 4.876854 3.508036 8.408772 23 C 7.228400 9.448612 5.082820 2.596124 8.229023 24 C 6.403565 8.579033 4.250950 3.509136 7.399152 25 C 5.572957 7.764803 2.869576 4.832711 6.695431 26 C 3.974486 4.259219 4.436126 11.377528 4.571616 27 C 4.318156 4.307616 5.220189 11.593868 4.644747 28 C 5.384013 4.840456 6.568716 12.923453 5.461870 29 C 6.076956 5.305422 7.225883 13.985065 6.143696 30 C 5.838232 5.262252 6.684945 13.814171 6.087866 31 C 4.854327 4.757531 5.348689 12.572469 5.350119 32 H 2.099369 2.151789 6.388445 9.748166 1.080646 33 H 3.230162 2.150261 6.131329 12.295914 3.149490 34 H 3.196558 4.954145 1.989092 8.185357 4.315678 35 H 5.108415 6.105394 3.321287 10.944444 6.144035 36 H 6.963780 8.967959 3.350668 7.705359 8.270080 37 H 6.961228 9.158252 4.068185 5.637038 8.182897 38 H 8.147651 10.385428 5.836300 3.486430 9.213853 39 H 6.657747 8.726000 4.893792 3.488564 7.531722 40 H 5.152901 7.236396 2.520757 5.648862 6.245685 41 H 4.114691 4.382036 4.989510 10.819227 4.448590 42 H 7.013856 6.012645 8.301121 14.995896 6.952339 43 H 6.634988 5.943263 7.431651 14.705151 6.862471 44 H 3.262845 3.973136 4.035574 10.906229 4.128515 45 H 2.517134 4.195374 2.730661 9.136464 3.752609 46 H 5.578778 6.864677 2.969664 9.615382 6.578157 47 H 6.620973 7.852380 3.465733 10.532236 7.696715 48 H 6.029667 6.830432 4.170457 11.310900 6.892656 11 12 13 14 15 11 C 0.000000 12 C 2.526210 0.000000 13 C 3.337718 1.550201 0.000000 14 C 4.755911 2.548091 1.560093 0.000000 15 C 5.826275 3.914269 2.550740 1.534570 0.000000 16 C 5.434009 2.956560 2.519033 1.506588 2.483425 17 C 7.215000 4.762028 4.811429 3.914155 4.678448 18 C 6.676479 4.354404 4.269831 3.670096 4.345315 19 C 10.405438 8.932629 8.939882 8.923894 9.256600 20 C 7.401252 5.332457 5.288777 4.937140 5.476760 21 C 8.388672 6.363785 6.524703 6.143516 6.766747 22 C 9.274551 7.444009 7.595023 7.343153 7.881036 23 C 9.276329 7.635555 7.630851 7.538009 7.919902 24 C 8.394663 6.804424 6.610994 6.601066 6.860443 25 C 7.411383 5.607385 5.353901 5.238098 5.549703 26 C 3.205123 2.506222 1.524004 2.531191 3.007482 27 C 3.586170 3.567349 2.536661 3.624166 3.676936 28 C 4.216458 4.697456 3.806872 4.769566 4.686285 29 C 4.522322 5.053096 4.347774 5.121554 5.140104 30 C 4.220925 4.367403 3.843108 4.414628 4.682524 31 C 3.565741 3.090599 2.553936 3.112123 3.645322 32 H 3.131677 4.459094 5.181276 6.616013 7.564947 33 H 1.081523 2.858154 3.534085 4.812260 5.839036 34 H 4.330782 2.639094 1.931164 2.516990 3.080918 35 H 4.882261 2.764349 2.165516 1.093065 2.160152 36 H 8.138228 5.718943 5.869468 4.950130 5.679494 37 H 8.623454 6.509307 6.806277 6.303663 7.044012 38 H 10.112770 8.303097 8.554750 8.274654 8.862494 39 H 8.649996 7.270052 6.961108 7.081788 7.203158 40 H 6.859090 5.127968 4.642655 4.613703 4.771865 41 H 3.893469 3.818126 2.738797 3.875549 3.820441 42 H 5.345900 6.098017 5.430691 6.173520 6.109548 43 H 4.877275 5.044058 4.688120 5.085050 5.399760 44 H 2.739657 1.091296 2.188604 2.812946 4.236424 45 H 3.312729 1.091493 2.178763 2.764384 4.187607 46 H 5.996028 4.196800 2.768830 2.164407 1.091918 47 H 6.786274 4.711368 3.502273 2.170056 1.092077 48 H 5.787911 4.240006 2.811178 2.172978 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430414 0.000000 18 C 2.224390 1.366966 0.000000 19 C 7.737507 6.609099 5.702629 0.000000 20 C 3.595664 2.535412 1.474316 4.228404 0.000000 21 C 4.715852 3.024904 2.502039 3.721392 1.400901 22 C 5.972983 4.402708 3.774273 2.455081 2.421010 23 C 6.315618 5.195942 4.264323 1.438317 2.790088 24 C 5.539711 4.938799 3.764960 2.455406 2.420938 25 C 4.155480 3.758278 2.487069 3.722681 1.400269 26 C 3.861066 6.236487 5.760283 10.324543 6.780009 27 C 4.887726 7.254457 6.588883 10.604578 7.422724 28 C 6.137810 8.539331 7.938849 11.952573 8.804177 29 C 6.574808 8.973868 8.562157 12.974701 9.576841 30 C 5.853846 8.177402 7.946937 12.754478 9.093635 31 C 4.505646 6.811930 6.585198 11.493543 7.752600 32 H 6.794468 8.027835 7.129931 8.996451 7.234710 33 H 5.689490 7.596294 7.197983 11.304483 8.074163 34 H 2.498531 4.254611 3.238567 7.131586 3.837375 35 H 2.120632 4.258105 4.328260 9.804351 5.703437 36 H 3.489125 1.079827 2.209483 6.600926 2.935934 37 H 4.817782 2.735930 2.724553 4.588814 2.160530 38 H 6.862061 5.069454 4.649815 2.672791 3.405717 39 H 6.185264 5.879025 4.636407 2.673512 3.405672 40 H 3.775536 4.026138 2.685101 4.598346 2.150283 41 H 4.926435 7.183755 6.341987 9.873609 6.990620 42 H 7.640091 10.040665 9.640399 14.000238 10.650449 43 H 6.487031 8.716693 8.629783 13.627431 9.850459 44 H 3.345043 5.071200 4.941946 9.817033 6.062910 45 H 2.569437 3.921181 3.503026 8.052355 4.426877 46 H 2.756653 4.792310 4.175644 8.556141 5.070505 47 H 2.695729 4.495545 4.396931 9.427873 5.582346 48 H 3.437625 5.712095 5.400059 10.231234 6.522250 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407146 1.399890 0.000000 24 C 2.791045 2.428510 1.398928 0.000000 25 C 2.416888 2.791667 2.407587 1.387004 0.000000 26 C 8.039313 9.088564 9.052668 7.960751 6.745309 27 C 8.742649 9.661813 9.429789 8.224493 7.131306 28 C 10.124514 11.047841 10.798516 9.575072 8.502108 29 C 10.856044 11.878416 11.758024 10.593062 9.440043 30 C 10.304660 11.424218 11.464980 10.396157 9.157790 31 C 8.941239 10.081783 10.177834 9.157710 7.890246 32 H 8.030782 8.484767 8.196392 7.412164 6.897112 33 H 9.085042 10.058346 10.122816 9.228464 8.163172 34 H 5.160726 6.046322 5.877816 4.762190 3.581196 35 H 6.797456 8.069231 8.395000 7.546324 6.170185 36 H 2.925326 4.245456 5.260610 5.278409 4.282150 37 H 1.084722 2.136029 3.387096 3.875546 3.403386 38 H 2.149676 1.084028 2.156247 3.408827 3.875648 39 H 3.875151 3.409008 2.155328 1.084134 2.150652 40 H 3.397193 3.875438 3.392465 2.145682 1.083807 41 H 8.331937 9.136468 8.770695 7.510301 6.518300 42 H 11.935477 12.948317 12.801962 11.617711 10.484805 43 H 11.011094 12.182684 12.309314 11.289786 10.019450 44 H 7.007832 8.168732 8.489711 7.733813 6.499252 45 H 5.360664 6.452736 6.740281 6.028849 4.846188 46 H 6.427623 7.413221 7.282436 6.126713 4.895206 47 H 6.782485 7.935805 8.076879 7.110650 5.798384 48 H 7.826987 8.927885 8.917590 7.806709 6.524730 26 27 28 29 30 26 C 0.000000 27 C 1.394263 0.000000 28 C 2.403729 1.386460 0.000000 29 C 2.824147 2.432272 1.385559 0.000000 30 C 2.444239 2.791768 2.382563 1.391296 0.000000 31 C 1.394835 2.381596 2.719247 2.393127 1.384702 32 H 5.540622 5.471430 6.257277 7.030119 7.084436 33 H 3.038962 3.523242 3.891349 3.875603 3.430983 34 H 3.200142 3.616431 5.002458 5.883931 5.639435 35 H 2.741887 4.021326 4.968916 5.020326 4.064581 36 H 7.287452 8.328353 9.606703 10.007720 9.164722 37 H 8.325647 9.167634 10.531294 11.146527 10.471464 38 H 10.061866 10.680059 12.066201 12.865255 12.364439 39 H 8.198941 8.280738 9.583549 10.696109 10.639310 40 H 5.936983 6.207312 7.558697 8.548719 8.359559 41 H 2.150525 1.082304 2.147177 3.405985 3.873917 42 H 3.907130 3.405519 2.144864 1.083292 2.166134 43 H 3.410021 3.874748 3.381189 2.166649 1.083609 44 H 2.743431 3.986123 4.912670 4.964003 4.030862 45 H 3.457084 4.471163 5.688116 6.112676 5.416254 46 H 3.348755 3.696687 4.803997 5.520354 5.293233 47 H 4.008399 4.732324 5.658924 5.992544 5.437800 48 H 2.668252 3.178457 3.940507 4.283973 3.914568 31 32 33 34 35 31 C 0.000000 32 H 6.387003 0.000000 33 H 2.975961 4.164465 0.000000 34 H 4.435073 4.943900 4.908783 0.000000 35 H 2.795183 7.125609 4.727598 3.521320 0.000000 36 H 7.803485 8.848298 8.522015 5.294901 5.201025 37 H 9.089766 8.494409 9.250193 5.689062 6.803845 38 H 11.008561 9.251403 10.898400 7.069862 8.938341 39 H 9.473183 7.449632 9.513981 5.042275 8.089707 40 H 7.148102 6.506756 7.576389 2.791648 5.628903 41 H 3.371734 5.127716 4.107479 3.184350 4.515708 42 H 3.388293 7.789908 4.637521 6.936770 6.027305 43 H 2.134376 7.878858 3.949739 6.557295 4.532532 44 H 2.796648 5.164270 2.700118 3.627638 2.584009 45 H 4.098069 4.600136 3.801077 2.521632 3.094098 46 H 4.290488 7.312774 6.171279 2.632761 3.062787 47 H 4.443521 8.541705 6.761003 3.904661 2.515518 48 H 3.114235 7.776217 5.645862 3.731877 2.484107 36 37 38 39 40 36 H 0.000000 37 H 2.306646 0.000000 38 H 4.710152 2.464912 0.000000 39 H 6.292671 4.959615 4.301201 0.000000 40 H 4.751544 4.297519 4.959436 2.479908 0.000000 41 H 8.260516 8.869710 10.177731 7.461782 5.546803 42 H 11.069944 12.229637 13.939433 11.681906 9.574191 43 H 9.651977 11.092026 13.089568 11.587315 9.265653 44 H 5.957681 7.005628 8.970714 8.263153 6.072414 45 H 4.827414 5.468541 7.273653 6.601840 4.538709 46 H 5.805358 6.863333 8.440826 6.354708 4.009679 47 H 5.389144 6.971435 8.869813 7.527033 5.131693 48 H 6.710966 8.106557 9.919876 8.072446 5.681467 41 42 43 44 45 41 H 0.000000 42 H 4.286817 0.000000 43 H 4.957010 2.529575 0.000000 44 H 4.479979 5.961185 4.502915 0.000000 45 H 4.552035 7.167998 6.064939 1.778387 0.000000 46 H 3.525129 6.483788 6.130002 4.755763 4.375187 47 H 4.897437 6.913500 6.022529 4.918841 4.847535 48 H 3.517919 5.186958 4.626104 4.443905 4.750882 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775882 1.773041 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361341 0.0722605 0.0650466 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9174973236 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000570 0.000314 -0.000227 Rot= 1.000000 -0.000008 -0.000007 0.000012 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.33D-15 for 1671. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2399 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1671. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 1611 1394. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005483 A.U. after 7 cycles NFock= 7 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 0.000007212 -0.000000016 -0.000003229 2 9 0.000001597 -0.000001938 0.000003166 3 9 0.000003988 0.000003165 -0.000002915 4 8 0.000015149 -0.000001178 0.000002248 5 7 -0.000025928 0.000009513 -0.000005321 6 7 0.000006721 0.000013120 0.000011085 7 7 0.000002120 -0.000011091 0.000008835 8 7 -0.000014158 0.000001443 0.000000320 9 7 -0.000012842 0.000006288 -0.000011519 10 6 0.000007940 0.000006772 -0.000005759 11 6 -0.000017875 -0.000011168 0.000012656 12 6 0.000011485 -0.000021699 -0.000016566 13 6 -0.000021692 0.000010871 -0.000000085 14 6 0.000025324 0.000008646 0.000004157 15 6 -0.000004976 -0.000000505 0.000004034 16 6 -0.000004105 -0.000013089 0.000004421 17 6 -0.000001942 -0.000006632 -0.000000970 18 6 0.000005232 -0.000000986 0.000000759 19 6 0.000023126 -0.000006303 0.000017237 20 6 0.000003474 -0.000000619 0.000000689 21 6 0.000005092 -0.000006697 -0.000008416 22 6 0.000000633 0.000000559 -0.000012730 23 6 -0.000004210 -0.000000267 0.000000165 24 6 -0.000011411 0.000006829 0.000000464 25 6 0.000002232 0.000001231 0.000003627 26 6 0.000000247 -0.000002204 -0.000007494 27 6 0.000008879 -0.000005006 0.000003237 28 6 -0.000015787 0.000007258 0.000009189 29 6 0.000014763 0.000001426 -0.000012079 30 6 0.000002016 -0.000003644 0.000008561 31 6 -0.000007755 0.000005755 -0.000000093 32 1 -0.000001248 0.000004639 0.000002736 33 1 0.000000794 0.000007782 -0.000000927 34 1 0.000000557 -0.000003226 0.000001874 35 1 -0.000004112 0.000005233 -0.000002205 36 1 -0.000000663 -0.000003275 -0.000002897 37 1 -0.000002212 -0.000001775 0.000001088 38 1 0.000000583 -0.000002268 0.000001261 39 1 0.000003704 0.000000643 0.000001000 40 1 0.000002828 0.000000495 -0.000001342 41 1 -0.000001262 0.000006250 -0.000000189 42 1 -0.000000976 0.000001092 0.000003501 43 1 -0.000003386 -0.000000490 0.000000402 44 1 -0.000009143 0.000003357 -0.000007062 45 1 0.000000875 -0.000001597 0.000003187 46 1 0.000003424 0.000002378 -0.000001830 47 1 0.000001537 -0.000004869 -0.000002337 48 1 0.000004151 -0.000004201 -0.000003931 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025928 RMS 0.000007709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019137 RMS 0.000004385 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= -5.47D-08 DEPred=-5.88D-08 R= 9.30D-01 Trust test= 9.30D-01 RLast= 3.93D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00136 0.00291 0.00308 0.00705 0.00930 Eigenvalues --- 0.01041 0.01103 0.01252 0.01444 0.01631 Eigenvalues --- 0.01741 0.01794 0.01868 0.02094 0.02101 Eigenvalues --- 0.02150 0.02157 0.02185 0.02186 0.02193 Eigenvalues --- 0.02204 0.02209 0.02215 0.02220 0.02233 Eigenvalues --- 0.02242 0.02262 0.02266 0.02272 0.02335 Eigenvalues --- 0.02372 0.02460 0.02506 0.02623 0.02960 Eigenvalues --- 0.03638 0.04509 0.04836 0.05030 0.05484 Eigenvalues --- 0.05613 0.05661 0.05869 0.06068 0.06577 Eigenvalues --- 0.07029 0.08197 0.08432 0.09411 0.12649 Eigenvalues --- 0.15505 0.15934 0.15987 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16007 Eigenvalues --- 0.16023 0.16073 0.16310 0.16607 0.17422 Eigenvalues --- 0.18603 0.19337 0.20607 0.22027 0.22242 Eigenvalues --- 0.22706 0.23018 0.23242 0.23544 0.23999 Eigenvalues --- 0.24259 0.24576 0.24691 0.24810 0.24995 Eigenvalues --- 0.24999 0.25094 0.25208 0.25960 0.26033 Eigenvalues --- 0.26944 0.28227 0.29105 0.29422 0.30682 Eigenvalues --- 0.31012 0.33063 0.34160 0.34545 0.34584 Eigenvalues --- 0.34625 0.34669 0.34882 0.35131 0.35356 Eigenvalues --- 0.35436 0.35493 0.35540 0.35542 0.35572 Eigenvalues --- 0.35619 0.35765 0.35839 0.36075 0.36877 Eigenvalues --- 0.37812 0.39639 0.39916 0.41940 0.42536 Eigenvalues --- 0.42947 0.43453 0.44612 0.45804 0.46715 Eigenvalues --- 0.46801 0.46996 0.47129 0.47185 0.47340 Eigenvalues --- 0.47827 0.48163 0.49569 0.50090 0.52829 Eigenvalues --- 0.53343 0.53614 0.54229 0.56138 0.60215 Eigenvalues --- 0.64860 0.68828 1.30092 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.20352089D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.09628 -0.01132 -0.12718 0.04223 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00023088 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27814 -0.00001 -0.00001 -0.00002 -0.00003 3.27811 R2 3.24509 0.00000 -0.00000 -0.00000 -0.00000 3.24509 R3 2.55848 -0.00000 -0.00001 -0.00000 -0.00001 2.55846 R4 2.53826 0.00000 0.00001 0.00002 0.00003 2.53828 R5 2.65467 0.00002 0.00001 0.00004 0.00005 2.65473 R6 1.84068 0.00000 -0.00000 0.00001 0.00001 1.84069 R7 2.54739 0.00002 0.00001 0.00003 0.00003 2.54742 R8 2.54281 -0.00001 -0.00001 -0.00002 -0.00003 2.54279 R9 2.73857 -0.00000 0.00001 -0.00000 0.00001 2.73858 R10 2.49345 0.00000 -0.00000 0.00000 -0.00000 2.49345 R11 2.56919 -0.00001 0.00000 -0.00002 -0.00002 2.56917 R12 2.49453 0.00001 0.00001 0.00001 0.00001 2.49454 R13 2.45930 -0.00001 0.00000 -0.00002 -0.00001 2.45928 R14 2.61011 -0.00000 -0.00000 -0.00001 -0.00001 2.61010 R15 2.18794 -0.00002 -0.00000 -0.00001 -0.00001 2.18793 R16 2.04212 0.00000 0.00000 0.00000 0.00000 2.04213 R17 2.04378 0.00000 0.00000 0.00000 0.00000 2.04379 R18 2.92945 -0.00002 -0.00001 -0.00005 -0.00006 2.92939 R19 2.06225 0.00001 0.00000 0.00002 0.00002 2.06227 R20 2.06262 0.00000 0.00000 0.00001 0.00001 2.06263 R21 2.94815 -0.00001 0.00000 -0.00003 -0.00003 2.94812 R22 2.87995 -0.00000 -0.00002 0.00000 -0.00002 2.87993 R23 2.89992 0.00000 -0.00001 0.00001 -0.00001 2.89991 R24 2.84704 0.00000 -0.00001 0.00001 0.00000 2.84704 R25 2.06559 0.00001 0.00000 0.00002 0.00002 2.06562 R26 2.06343 -0.00000 -0.00001 -0.00000 -0.00001 2.06342 R27 2.06373 0.00000 0.00001 0.00001 0.00001 2.06374 R28 2.06415 0.00000 -0.00000 0.00001 0.00000 2.06416 R29 2.58319 0.00000 0.00000 0.00000 0.00001 2.58320 R30 2.04058 -0.00000 -0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 -0.00000 0.00000 -0.00001 -0.00000 2.78605 R32 2.71803 0.00001 0.00001 0.00002 0.00003 2.71805 R33 2.64732 -0.00001 -0.00001 -0.00001 -0.00002 2.64730 R34 2.64612 -0.00000 -0.00001 -0.00000 -0.00001 2.64611 R35 2.61896 -0.00000 0.00001 -0.00001 -0.00000 2.61896 R36 2.04983 0.00000 -0.00000 0.00001 0.00001 2.04983 R37 2.64541 -0.00001 -0.00001 -0.00001 -0.00002 2.64539 R38 2.04852 0.00000 -0.00000 0.00001 0.00000 2.04852 R39 2.64359 -0.00000 -0.00001 -0.00000 -0.00001 2.64358 R40 2.62106 -0.00000 0.00001 -0.00001 -0.00000 2.62106 R41 2.04872 0.00000 -0.00000 0.00001 0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63478 -0.00000 0.00000 0.00000 0.00000 2.63478 R44 2.63586 -0.00000 -0.00000 0.00000 0.00000 2.63586 R45 2.62003 0.00000 -0.00001 0.00000 -0.00001 2.62002 R46 2.04526 -0.00000 0.00000 -0.00001 -0.00001 2.04525 R47 2.61833 -0.00001 -0.00000 -0.00001 -0.00001 2.61831 R48 2.62917 0.00001 -0.00000 0.00001 0.00001 2.62918 R49 2.04713 -0.00000 -0.00000 -0.00001 -0.00001 2.04712 R50 2.61671 -0.00000 0.00001 -0.00001 -0.00000 2.61671 R51 2.04772 0.00000 -0.00000 0.00000 0.00000 2.04773 A1 1.56220 0.00000 -0.00000 0.00001 0.00000 1.56221 A2 1.87020 0.00000 0.00001 0.00001 0.00002 1.87022 A3 1.91398 -0.00001 -0.00000 -0.00000 -0.00000 1.91398 A4 2.11010 0.00001 -0.00002 0.00001 -0.00001 2.11009 A5 2.25695 -0.00000 0.00002 -0.00001 0.00000 2.25695 A6 1.79033 0.00001 -0.00000 -0.00000 -0.00001 1.79032 A7 1.78699 0.00001 -0.00001 0.00001 0.00000 1.78699 A8 1.95471 0.00001 0.00000 0.00001 0.00001 1.95472 A9 2.00679 -0.00001 0.00000 0.00000 0.00001 2.00680 A10 2.12407 0.00001 0.00000 0.00000 0.00001 2.12408 A11 2.15230 0.00000 -0.00001 -0.00001 -0.00002 2.15229 A12 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.14300 0.00001 0.00000 0.00005 0.00005 2.14305 A14 2.21351 -0.00001 -0.00000 -0.00005 -0.00006 2.21345 A15 1.94483 0.00001 -0.00000 0.00004 0.00004 1.94487 A16 1.90356 -0.00000 -0.00000 -0.00003 -0.00003 1.90353 A17 1.85875 -0.00001 -0.00003 -0.00001 -0.00004 1.85871 A18 1.93207 -0.00001 0.00001 -0.00006 -0.00005 1.93202 A19 1.91833 0.00000 0.00001 0.00003 0.00004 1.91837 A20 1.90453 0.00000 0.00001 0.00002 0.00003 1.90457 A21 1.91323 0.00000 -0.00000 0.00002 0.00002 1.91325 A22 1.93142 0.00000 -0.00003 0.00005 0.00002 1.93143 A23 1.86667 0.00000 -0.00001 0.00004 0.00003 1.86671 A24 1.92018 -0.00000 0.00001 -0.00005 -0.00004 1.92014 A25 1.90624 -0.00000 0.00001 -0.00003 -0.00002 1.90623 A26 1.92526 -0.00000 0.00002 -0.00003 -0.00001 1.92525 A27 1.93766 0.00000 0.00000 0.00003 0.00003 1.93769 A28 1.92758 0.00001 -0.00002 0.00007 0.00005 1.92763 A29 1.88707 -0.00001 0.00001 -0.00004 -0.00003 1.88704 A30 1.91095 -0.00001 0.00001 -0.00004 -0.00003 1.91092 A31 1.91010 0.00000 0.00000 -0.00000 -0.00000 1.91010 A32 1.88965 -0.00000 0.00000 -0.00002 -0.00002 1.88964 A33 1.91709 -0.00000 0.00002 -0.00003 -0.00000 1.91709 A34 1.92471 0.00000 -0.00001 0.00002 0.00001 1.92472 A35 1.92851 0.00001 -0.00001 0.00004 0.00003 1.92854 A36 1.90015 0.00000 0.00000 -0.00000 -0.00000 1.90015 A37 1.89875 -0.00000 0.00000 -0.00003 -0.00002 1.89872 A38 1.89408 -0.00000 -0.00000 -0.00000 -0.00001 1.89408 A39 1.98777 -0.00000 0.00000 -0.00000 -0.00000 1.98777 A40 2.13579 0.00000 -0.00001 0.00001 0.00000 2.13579 A41 2.15944 0.00000 0.00000 -0.00001 -0.00000 2.15944 A42 1.92601 -0.00000 0.00000 -0.00001 -0.00000 1.92601 A43 2.11008 0.00000 -0.00000 -0.00001 -0.00001 2.11007 A44 2.24683 0.00000 -0.00000 0.00001 0.00001 2.24685 A45 1.99400 -0.00000 -0.00001 -0.00001 -0.00001 1.99399 A46 2.08478 -0.00000 0.00000 -0.00001 -0.00001 2.08477 A47 2.20432 0.00000 0.00000 0.00001 0.00002 2.20434 A48 2.11088 -0.00000 0.00001 -0.00001 -0.00000 2.11088 A49 2.09068 0.00000 -0.00000 0.00001 0.00001 2.09069 A50 2.08162 -0.00000 -0.00001 -0.00000 -0.00001 2.08161 A51 2.10530 0.00000 0.00000 0.00000 0.00001 2.10531 A52 2.09788 0.00000 -0.00000 0.00001 0.00001 2.09788 A53 2.07986 -0.00000 -0.00000 -0.00001 -0.00001 2.07984 A54 2.08663 0.00000 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2.06855 A73 2.07364 -0.00001 -0.00000 -0.00002 -0.00003 2.07361 A74 2.14099 0.00001 0.00001 0.00003 0.00004 2.14102 A75 2.06275 -0.00001 -0.00000 -0.00002 -0.00003 2.06273 A76 2.09677 0.00000 0.00001 0.00002 0.00003 2.09680 A77 2.12366 0.00000 -0.00000 0.00000 -0.00000 2.12366 A78 2.07871 0.00000 0.00000 0.00001 0.00001 2.07872 A79 2.12408 0.00000 -0.00001 0.00000 -0.00000 2.12407 A80 2.08040 -0.00000 0.00000 -0.00001 -0.00001 2.08039 A81 2.07886 -0.00000 0.00000 -0.00001 -0.00001 2.07885 A82 2.05519 0.00001 0.00000 0.00002 0.00002 2.05521 A83 2.14906 -0.00000 -0.00001 -0.00001 -0.00001 2.14905 A84 3.14112 -0.00000 -0.00004 0.00002 -0.00002 3.14110 A85 3.14231 0.00001 0.00011 -0.00005 0.00005 3.14237 D1 -0.00038 -0.00000 -0.00004 -0.00007 -0.00010 -0.00048 D2 3.12129 -0.00000 0.00002 -0.00009 -0.00007 3.12122 D3 0.00720 0.00000 0.00003 0.00007 0.00011 0.00731 D4 -3.11186 0.00000 0.00000 0.00001 0.00001 -3.11185 D5 1.22187 0.00000 -0.00003 0.00011 0.00009 1.22196 D6 -0.89909 0.00000 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0.00007 3.09440 D61 -1.09460 -0.00000 0.00013 -0.00006 0.00007 -1.09453 D62 0.99941 0.00000 0.00011 -0.00002 0.00009 0.99950 D63 2.35121 -0.00000 -0.00021 0.00006 -0.00015 2.35107 D64 -0.81228 -0.00000 -0.00015 0.00004 -0.00011 -0.81239 D65 -1.79313 0.00000 -0.00021 0.00011 -0.00010 -1.79323 D66 1.32656 0.00000 -0.00015 0.00009 -0.00006 1.32650 D67 0.28818 -0.00000 -0.00021 0.00007 -0.00013 0.28805 D68 -2.87531 -0.00000 -0.00015 0.00005 -0.00010 -2.87541 D69 -0.01252 -0.00000 -0.00002 -0.00007 -0.00009 -0.01261 D70 -3.13979 -0.00000 -0.00002 -0.00004 -0.00006 -3.13985 D71 3.10429 -0.00000 0.00001 0.00000 0.00001 3.10430 D72 -0.02298 0.00000 0.00002 0.00003 0.00004 -0.02294 D73 2.85861 0.00000 0.00007 0.00023 0.00030 2.85891 D74 -0.28439 0.00000 0.00007 0.00022 0.00030 -0.28409 D75 -0.29798 0.00000 0.00007 0.00020 0.00027 -0.29771 D76 2.84221 0.00000 0.00007 0.00020 0.00027 2.84247 D77 3.12844 -0.00000 0.00001 -0.00000 0.00001 3.12845 D78 -0.03202 -0.00000 0.00001 -0.00000 0.00001 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D115 -0.00133 -0.00000 0.00001 -0.00002 -0.00001 -0.00134 D116 3.13938 0.00000 0.00000 0.00001 0.00001 3.13939 D117 0.00004 0.00000 -0.00000 0.00002 0.00001 0.00006 D118 3.14047 0.00000 -0.00001 0.00003 0.00002 3.14049 D119 -3.14065 -0.00000 0.00001 -0.00001 -0.00001 -3.14065 D120 -0.00022 -0.00000 -0.00000 0.00000 -0.00000 -0.00022 D121 3.13045 -0.00000 -0.00001 -0.00002 -0.00003 3.13042 D122 0.00141 -0.00000 -0.00001 -0.00001 -0.00002 0.00138 D123 -0.01000 -0.00000 -0.00000 -0.00003 -0.00004 -0.01004 D124 -3.13905 -0.00000 -0.00001 -0.00002 -0.00003 -3.13907 Item Value Threshold Converged? Maximum Force 0.000019 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.001219 0.000006 NO RMS Displacement 0.000231 0.000004 NO Predicted change in Energy=-1.593179D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962913 7.943772 6.660879 2 9 0 -2.017681 10.800147 2.891234 3 9 0 2.344010 9.541510 -0.062671 4 8 0 1.107587 8.410638 4.434394 5 7 0 1.136072 11.165392 5.059595 6 7 0 2.178868 10.894596 5.869812 7 7 0 2.712083 12.542724 4.419321 8 7 0 -0.481758 7.355542 6.489789 9 7 0 3.710590 4.229849 12.044875 10 6 0 3.096802 11.744690 5.450581 11 6 0 1.473017 12.143958 4.199667 12 6 0 -0.086408 10.390871 5.135923 13 6 0 -0.045271 9.171793 4.179275 14 6 0 -1.329190 8.304918 4.363467 15 6 0 -1.300223 7.076124 3.444706 16 6 0 -1.461507 7.858211 5.796211 17 6 0 -2.194766 7.254386 8.033307 18 6 0 -0.875504 7.013303 7.768680 19 6 0 2.937191 4.702810 11.324691 20 6 0 0.107865 6.426443 8.697218 21 6 0 -0.142101 6.377481 10.074757 22 6 0 0.780132 5.810303 10.939916 23 6 0 1.975580 5.289710 10.430458 24 6 0 2.241657 5.341256 9.058040 25 6 0 1.309918 5.907510 8.200722 26 6 0 0.057586 9.665819 2.741250 27 6 0 1.171833 9.358534 1.961504 28 6 0 1.260305 9.850495 0.668290 29 6 0 0.278687 10.648177 0.102706 30 6 0 -0.837768 10.960996 0.871725 31 6 0 -0.925950 10.467991 2.162682 32 1 0 4.074805 11.795363 5.907462 33 1 0 0.791469 12.527482 3.452607 34 1 0 0.984375 7.984374 5.301512 35 1 0 -2.195584 8.923779 4.116103 36 1 0 -2.751409 7.049059 8.935534 37 1 0 -1.055493 6.800541 10.478937 38 1 0 0.585735 5.775469 12.005803 39 1 0 3.170440 4.936974 8.671690 40 1 0 1.505236 5.945245 7.135326 41 1 0 1.964267 8.743732 2.368245 42 1 0 0.390972 11.012019 -0.911456 43 1 0 -1.638814 11.580955 0.486769 44 1 0 -0.933366 11.037525 4.900436 45 1 0 -0.173279 10.049890 6.169145 46 1 0 -0.410980 6.477944 3.653762 47 1 0 -2.186907 6.460022 3.608578 48 1 0 -1.279570 7.382685 2.396506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823127 0.000000 3 F 8.713341 5.416094 0.000000 4 O 4.663064 4.225919 4.799084 0.000000 5 N 5.453863 3.844651 5.507606 2.824954 0.000000 6 N 5.980891 5.147025 6.087074 3.062372 1.348038 7 N 7.640714 5.267095 5.406572 4.432694 2.188791 8 N 2.555664 5.212865 7.463119 2.804263 4.379245 9 N 9.344318 12.640057 13.291875 9.064990 10.174676 10 C 7.254788 5.796581 5.984701 4.013168 2.081567 11 C 6.586091 3.962675 5.069408 3.758499 1.345585 12 C 4.072845 2.989306 5.801183 2.416421 1.449195 13 C 4.022316 2.863736 4.882567 1.404822 2.478906 14 C 2.842108 2.977861 5.883218 2.440099 3.839846 15 C 3.723052 3.832679 5.626745 2.925398 5.026481 16 C 1.734702 4.171715 7.186234 2.959723 4.269364 17 C 1.717226 6.248576 9.559095 5.019425 5.935774 18 C 2.539739 6.279669 8.836694 4.123428 5.350274 19 C 8.189396 11.526121 12.386965 8.035648 9.179348 20 C 3.984801 7.573419 9.562408 4.807093 6.061943 21 C 4.697320 8.641804 10.906845 6.124471 7.050509 22 C 6.072251 9.874592 11.722821 7.013614 7.961272 23 C 6.755922 10.156325 11.327811 6.815159 8.004661 24 C 6.293411 9.272052 10.041912 5.664391 7.150556 25 C 4.977405 7.949935 9.086197 4.526789 6.127171 26 C 5.239499 2.369795 3.620105 2.354722 2.964216 27 C 6.417304 3.621553 2.346224 2.649116 3.586667 28 C 7.575109 4.072900 1.343202 4.034855 4.585624 29 C 7.799449 3.615563 2.348961 4.945420 5.057012 30 C 6.865434 2.344458 3.607181 4.793886 4.634228 31 C 5.545690 1.353881 4.062413 3.678131 3.623591 32 H 8.058031 6.870696 6.611959 4.736104 3.122803 33 H 6.737862 3.345167 4.866579 4.244083 2.134584 34 H 4.174998 4.769733 5.748716 0.974051 3.193808 35 H 2.832859 2.247824 6.200940 3.357910 4.124916 36 H 2.453426 7.151403 10.636884 6.083256 6.861458 37 H 4.418461 8.631100 11.410304 6.618748 7.295488 38 H 6.772198 10.728491 12.764116 8.033846 8.809311 39 H 7.120549 9.731756 9.908269 5.854604 7.481917 40 H 4.917678 7.348015 8.089983 3.678494 5.629820 41 H 6.583596 4.512014 2.586505 2.261376 3.713989 42 H 8.831926 4.506323 2.587893 5.988224 6.019314 43 H 7.287109 2.556297 4.508227 5.759980 5.365018 44 H 4.097502 2.295425 6.132837 3.359051 2.079484 45 H 3.529815 3.835284 6.740232 2.708713 2.046911 46 H 4.207584 4.673797 5.548629 2.578902 5.132437 47 H 3.481414 4.402262 6.595669 3.916703 5.940383 48 H 4.618802 3.531092 4.882459 3.302754 5.218835 6 7 8 9 10 6 N 0.000000 7 N 2.259329 0.000000 8 N 4.470817 6.433842 0.000000 9 N 9.213925 11.324751 7.629201 0.000000 10 C 1.319476 1.359546 5.757662 10.016700 0.000000 11 C 2.201935 1.320056 5.656389 11.366052 2.088272 12 C 2.433887 3.602158 3.347010 10.005448 3.473422 13 C 3.282189 4.361629 2.971155 10.019828 4.255425 14 C 4.613239 5.856108 2.478044 10.050352 5.709926 15 C 5.706658 6.850707 3.165515 10.352411 6.719588 16 C 4.741032 6.423344 1.301397 8.886022 6.000197 17 C 6.087735 8.068741 2.308047 7.753304 7.404999 18 C 5.291439 7.393476 1.381205 6.860445 6.598396 19 C 8.286674 10.449836 6.488642 1.157800 9.171626 20 C 5.678703 7.905141 2.466500 5.386228 6.910727 21 C 6.593390 8.839714 3.731483 4.830829 7.789765 22 C 7.315221 9.569540 4.876859 3.508041 8.409323 23 C 7.228801 9.448938 5.082819 2.596133 8.229404 24 C 6.403775 8.579054 4.250912 3.509155 7.399257 25 C 5.573082 7.764736 2.869528 4.832730 6.695439 26 C 3.974623 4.258974 4.436194 11.377681 4.571544 27 C 4.318388 4.307239 5.220316 11.594095 4.644664 28 C 5.384212 4.840041 6.568822 12.923708 5.461777 29 C 6.077082 5.305082 7.225964 13.985288 6.143605 30 C 5.838268 5.262009 6.684960 13.814310 6.087770 31 C 4.854349 4.757334 5.348692 12.572576 5.350026 32 H 2.099375 2.151772 6.388535 9.748717 1.080647 33 H 3.230182 2.150239 6.131439 12.296302 3.149480 34 H 3.196744 4.953967 1.989215 8.185453 4.315617 35 H 5.108370 6.105235 3.321287 10.944463 6.143917 36 H 6.963794 8.968070 3.350659 7.705412 8.270152 37 H 6.961782 9.158943 4.068231 5.637035 8.183553 38 H 8.148246 10.386135 5.836316 3.486428 9.214553 39 H 6.657852 8.725833 4.893742 3.488576 7.531664 40 H 5.152803 7.236014 2.520674 5.648879 6.245399 41 H 4.115002 4.381608 4.989712 10.819517 4.448503 42 H 7.013983 6.012304 8.301199 14.996139 6.952254 43 H 6.634978 5.943085 7.431631 14.705260 6.862382 44 H 3.262839 3.973209 4.035715 10.906594 4.128559 45 H 2.517086 4.195405 2.730839 9.136821 3.752614 46 H 5.578979 6.864486 2.969551 9.615199 6.578123 47 H 6.621074 7.852177 3.465670 10.532105 7.696641 48 H 6.029773 6.830159 4.170396 11.310750 6.892539 11 12 13 14 15 11 C 0.000000 12 C 2.526201 0.000000 13 C 3.337571 1.550168 0.000000 14 C 4.755777 2.548018 1.560078 0.000000 15 C 5.826128 3.914219 2.550749 1.534567 0.000000 16 C 5.433968 2.956560 2.519068 1.506589 2.483394 17 C 7.215078 4.762095 4.811481 3.914150 4.678381 18 C 6.676603 4.354544 4.269918 3.670092 4.345237 19 C 10.405790 8.932919 8.940015 8.923891 9.256482 20 C 7.401458 5.332659 5.288876 4.937124 5.476648 21 C 8.389133 6.364156 6.524896 6.143535 6.766603 22 C 9.275033 7.444383 7.595207 7.343161 7.880885 23 C 9.276640 7.635820 7.630970 7.537995 7.919778 24 C 8.394722 6.804521 6.611007 6.601004 6.860335 25 C 7.411364 5.607428 5.353888 5.238032 5.549611 26 C 3.204933 2.506171 1.523994 2.531163 3.007493 27 C 3.585899 3.567327 2.536675 3.624175 3.677002 28 C 4.216141 4.697381 3.806860 4.769552 4.686355 29 C 4.522043 5.052997 4.347767 5.121544 5.140184 30 C 4.220701 4.367261 3.843070 4.414579 4.682556 31 C 3.565560 3.090460 2.553894 3.112064 3.645330 32 H 3.131675 4.459099 5.181195 6.615912 7.564873 33 H 1.081525 2.858203 3.533954 4.812162 5.838881 34 H 4.330701 2.639171 1.931204 2.516994 3.080914 35 H 4.882127 2.764238 2.165489 1.093077 2.160156 36 H 8.138317 5.719002 5.869512 4.950120 5.679424 37 H 8.624077 6.509792 6.806550 6.303732 7.043880 38 H 10.113391 8.303552 8.554983 8.274681 8.862332 39 H 8.649905 7.270055 6.961055 7.081702 7.203065 40 H 6.858802 5.127819 4.642512 4.613591 4.771809 41 H 3.893196 3.818164 2.738851 3.875606 3.820546 42 H 5.345623 6.097909 5.430679 6.173504 6.109628 43 H 4.877096 5.043896 4.688074 5.084985 5.399772 44 H 2.739699 1.091308 2.188548 2.812855 4.236323 45 H 3.312741 1.091496 2.178767 2.764332 4.187584 46 H 5.995929 4.196802 2.768886 2.164399 1.091914 47 H 6.786130 4.711312 3.502285 2.170064 1.092083 48 H 5.787732 4.239955 2.811167 2.172995 1.092304 16 17 18 19 20 16 C 0.000000 17 C 2.430406 0.000000 18 C 2.224388 1.366968 0.000000 19 C 7.737518 6.609140 5.702651 0.000000 20 C 3.595654 2.535424 1.474313 4.228429 0.000000 21 C 4.715861 3.024882 2.502027 3.721410 1.400890 22 C 5.972986 4.402700 3.774264 2.455096 2.421005 23 C 6.315616 5.195966 4.264330 1.438333 2.790097 24 C 5.539677 4.938825 3.764954 2.455420 2.420929 25 C 4.155442 3.758312 2.487067 3.722701 1.400261 26 C 3.861072 6.236503 5.760343 10.324681 6.780091 27 C 4.887783 7.254531 6.589005 10.604788 7.422872 28 C 6.137836 8.539367 7.938947 11.952803 8.804314 29 C 6.574815 8.973864 8.562221 12.974898 9.576944 30 C 5.853793 8.177326 7.946930 12.754596 9.093664 31 C 4.505586 6.811857 6.585183 11.493633 7.752616 32 H 6.794431 8.027902 7.130063 8.996936 7.234961 33 H 5.689505 7.596444 7.198156 11.304836 8.074400 34 H 2.498596 4.254706 3.238680 7.131679 3.837478 35 H 2.120629 4.258094 4.328262 9.804371 5.703435 36 H 3.489115 1.079825 2.209490 6.600995 2.935965 37 H 4.817825 2.735877 2.724547 4.588824 2.160526 38 H 6.862073 5.069428 4.649802 2.672799 3.405710 39 H 6.185219 5.879062 4.636403 2.673510 3.405663 40 H 3.775477 4.026193 2.685108 4.598361 2.150280 41 H 4.926563 7.183915 6.342190 9.873883 6.990848 42 H 7.640090 10.040649 9.640459 14.000451 10.650552 43 H 6.486943 8.716566 8.629734 13.627518 9.850449 44 H 3.345054 5.071307 4.942119 9.817377 6.063151 45 H 2.569449 3.921269 3.503212 8.052697 4.427139 46 H 2.756597 4.792199 4.175517 8.555963 5.070335 47 H 2.695715 4.495477 4.396857 9.427756 5.582237 48 H 3.437618 5.712055 5.399996 10.231094 6.522142 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407143 1.399878 0.000000 24 C 2.791017 2.428480 1.398923 0.000000 25 C 2.416865 2.791649 2.407593 1.387003 0.000000 26 C 8.039488 9.088740 9.052787 7.960770 6.745299 27 C 8.742881 9.662052 9.429980 8.224589 7.131372 28 C 10.124732 11.048078 10.798718 9.575187 8.502184 29 C 10.856229 11.878619 11.758192 10.593143 9.440086 30 C 10.304774 11.424347 11.465068 10.396158 9.157755 31 C 8.941344 10.081895 10.177898 9.157681 7.890185 32 H 8.031320 8.485365 8.196815 7.412292 6.897134 33 H 9.085534 10.058848 10.123135 9.228530 8.163174 34 H 5.160903 6.046478 5.877907 4.762178 3.581168 35 H 6.797498 8.069264 8.395007 7.546279 6.170132 36 H 2.925293 4.245450 5.260659 5.278476 4.282226 37 H 1.084725 2.136023 3.387088 3.875521 3.403372 38 H 2.149675 1.084029 2.156233 3.408801 3.875631 39 H 3.875124 3.408977 2.155315 1.084135 2.150650 40 H 3.397175 3.875421 3.392469 2.145682 1.083809 41 H 8.332242 9.136778 8.770956 7.510469 6.518444 42 H 11.935660 12.948525 12.802141 11.617807 10.484858 43 H 11.011167 12.182774 12.309369 11.289756 10.019384 44 H 7.008260 8.169164 8.490023 7.733947 6.499328 45 H 5.361097 6.453165 6.740600 6.029002 4.846286 46 H 6.427407 7.412997 7.282251 6.126563 4.895072 47 H 6.782295 7.935614 8.076756 7.110588 5.798349 48 H 7.826864 8.927743 8.917451 7.806568 6.524608 26 27 28 29 30 26 C 0.000000 27 C 1.394265 0.000000 28 C 2.403706 1.386455 0.000000 29 C 2.824151 2.432287 1.385552 0.000000 30 C 2.444231 2.791774 2.382543 1.391302 0.000000 31 C 1.394835 2.381609 2.719232 2.393140 1.384702 32 H 5.540569 5.471377 6.257224 7.030060 7.084362 33 H 3.038704 3.522825 3.890821 3.875122 3.430632 34 H 3.200177 3.616505 5.002529 5.883997 5.639459 35 H 2.741828 4.021294 4.968842 5.020252 4.064469 36 H 7.287457 8.328420 9.606728 10.007696 9.164621 37 H 8.325897 9.167932 10.531569 11.146772 10.471643 38 H 10.062093 10.680346 12.066486 12.865508 12.364617 39 H 8.198900 8.280774 9.583617 10.696147 10.639268 40 H 5.936856 6.207264 7.558672 8.548669 8.359433 41 H 2.150537 1.082299 2.147169 3.405989 3.873917 42 H 3.907129 3.405533 2.144871 1.083287 2.166135 43 H 3.410015 3.874756 3.381173 2.166655 1.083612 44 H 2.743291 3.986000 4.912463 4.963757 4.030571 45 H 3.457062 4.471191 5.688087 6.112603 5.416117 46 H 3.348848 3.696868 4.804200 5.520551 5.293357 47 H 4.008384 4.732373 5.658964 5.992574 5.437767 48 H 2.668246 3.178456 3.940531 4.284055 3.914646 31 32 33 34 35 31 C 0.000000 32 H 6.386928 0.000000 33 H 2.975725 4.164446 0.000000 34 H 4.435082 4.943842 4.908716 0.000000 35 H 2.795070 7.125499 4.727513 3.521337 0.000000 36 H 7.803391 8.848379 8.522182 5.294999 5.201002 37 H 9.089944 8.495092 9.250861 5.689311 6.803940 38 H 11.008724 9.252162 10.899044 7.070056 8.938398 39 H 9.473107 7.449586 9.513892 5.042185 8.089635 40 H 7.147943 6.506475 7.576128 2.791454 5.628804 41 H 3.371747 5.127659 4.107074 3.184473 4.515726 42 H 3.388299 7.789858 4.637032 6.936838 6.027219 43 H 2.134372 7.878789 3.949478 6.557306 4.532399 44 H 2.796377 5.164320 2.700228 3.627716 2.583852 45 H 4.097936 4.600149 3.801155 2.521766 3.093998 46 H 4.290570 7.312755 6.171163 2.632760 3.062789 47 H 4.443472 8.541650 6.760852 3.904703 2.515504 48 H 3.114295 7.776109 5.645660 3.731827 2.484163 36 37 38 39 40 36 H 0.000000 37 H 2.306509 0.000000 38 H 4.710108 2.464899 0.000000 39 H 6.292759 4.959591 4.301172 0.000000 40 H 4.751650 4.297511 4.959420 2.479906 0.000000 41 H 8.260677 8.870077 10.178087 7.461881 5.546827 42 H 11.069905 12.229875 13.939690 11.681964 9.574156 43 H 9.651817 11.092161 13.089707 11.587249 9.265505 44 H 5.957781 7.006185 8.971240 8.263190 6.072300 45 H 4.827488 5.469083 7.274156 6.601901 4.538615 46 H 5.805247 6.863125 8.440587 6.354586 4.009606 47 H 5.389071 6.971219 8.869586 7.527015 5.131751 48 H 6.710924 8.106466 9.919732 8.072300 5.681354 41 42 43 44 45 41 H 0.000000 42 H 4.286819 0.000000 43 H 4.957013 2.529575 0.000000 44 H 4.479928 5.960923 4.502602 0.000000 45 H 4.552142 7.167913 6.064763 1.778421 0.000000 46 H 3.525357 6.483993 6.130101 4.755719 4.375209 47 H 4.897550 6.913526 6.022462 4.918719 4.847511 48 H 3.517914 5.187040 4.626189 4.443802 4.750860 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775865 1.773044 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361456 0.0722583 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9207592773 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000438 0.000041 0.000021 Rot= 1.000000 0.000000 -0.000006 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= 39945603. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2556. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 3496 3321. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2556. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2387 571. Error on total polarization charges = 0.00950 SCF Done: E(RM062X) = -1794.88005484 A.U. after 6 cycles NFock= 6 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 -0.000001991 -0.000008219 -0.000003099 2 9 -0.000005259 0.000001438 -0.000001636 3 9 -0.000003231 0.000004608 0.000003720 4 8 0.000001814 0.000006539 -0.000001815 5 7 -0.000022720 0.000003766 0.000011915 6 7 0.000005346 -0.000002069 -0.000009661 7 7 -0.000006853 -0.000000977 0.000011342 8 7 -0.000002873 -0.000001806 -0.000002496 9 7 -0.000000310 0.000001078 -0.000001605 10 6 0.000007178 0.000011810 0.000004916 11 6 -0.000000557 -0.000009849 -0.000008677 12 6 0.000004658 0.000006831 -0.000001025 13 6 -0.000004539 -0.000008024 0.000007375 14 6 0.000009058 0.000007660 0.000001898 15 6 -0.000005856 -0.000002768 -0.000001142 16 6 0.000001311 -0.000001073 0.000001674 17 6 0.000001736 0.000001422 0.000002263 18 6 0.000000573 -0.000005031 -0.000002180 19 6 0.000001503 0.000002148 0.000001134 20 6 -0.000000982 0.000000188 -0.000002647 21 6 0.000000982 -0.000004251 0.000001871 22 6 -0.000005329 0.000002013 -0.000002964 23 6 0.000006375 -0.000003648 0.000002039 24 6 -0.000004285 0.000003743 -0.000003306 25 6 0.000007195 -0.000000893 -0.000000784 26 6 0.000005472 -0.000002348 -0.000005760 27 6 -0.000001137 -0.000000856 0.000006040 28 6 0.000004611 0.000002968 -0.000006479 29 6 0.000002308 0.000001142 -0.000000501 30 6 -0.000000812 -0.000000399 0.000004826 31 6 0.000000233 0.000001947 -0.000007296 32 1 -0.000002370 0.000003195 0.000003662 33 1 -0.000001688 0.000002905 0.000000589 34 1 -0.000002380 0.000000941 -0.000002442 35 1 0.000001284 -0.000000972 -0.000000716 36 1 -0.000000978 -0.000002956 -0.000001988 37 1 -0.000000078 -0.000002904 -0.000000139 38 1 -0.000000341 -0.000001846 0.000000530 39 1 0.000003659 0.000001071 -0.000000143 40 1 0.000002790 -0.000000087 0.000000462 41 1 0.000000588 0.000002810 0.000002271 42 1 0.000000897 0.000001518 0.000001272 43 1 -0.000001968 -0.000000332 0.000000848 44 1 -0.000004142 -0.000003004 0.000002135 45 1 -0.000002422 -0.000003151 0.000000038 46 1 0.000005833 0.000000150 -0.000000198 47 1 0.000004833 -0.000002062 -0.000001956 48 1 0.000002866 -0.000002366 -0.000002168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022720 RMS 0.000004406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010620 RMS 0.000002449 Search for a local minimum. Step number 14 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -1.34D-08 DEPred=-1.59D-08 R= 8.42D-01 Trust test= 8.42D-01 RLast= 1.18D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00137 0.00290 0.00309 0.00670 0.00810 Eigenvalues --- 0.00997 0.01106 0.01254 0.01399 0.01624 Eigenvalues --- 0.01726 0.01794 0.01870 0.02095 0.02101 Eigenvalues --- 0.02150 0.02157 0.02185 0.02186 0.02201 Eigenvalues --- 0.02207 0.02209 0.02215 0.02220 0.02233 Eigenvalues --- 0.02244 0.02262 0.02267 0.02277 0.02371 Eigenvalues --- 0.02427 0.02465 0.02510 0.02919 0.03090 Eigenvalues --- 0.03959 0.04529 0.04853 0.05023 0.05511 Eigenvalues --- 0.05604 0.05667 0.05866 0.06581 0.06649 Eigenvalues --- 0.07053 0.08229 0.08443 0.09469 0.12677 Eigenvalues --- 0.15360 0.15814 0.15957 0.15993 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16012 0.16028 0.16240 0.16718 0.17129 Eigenvalues --- 0.18828 0.19240 0.20788 0.22017 0.22300 Eigenvalues --- 0.22734 0.22947 0.23263 0.23541 0.23960 Eigenvalues --- 0.24236 0.24617 0.24754 0.24797 0.24994 Eigenvalues --- 0.25020 0.25111 0.25258 0.25971 0.25989 Eigenvalues --- 0.28047 0.29019 0.29264 0.29605 0.30649 Eigenvalues --- 0.31560 0.33065 0.34508 0.34545 0.34590 Eigenvalues --- 0.34673 0.34720 0.34836 0.35107 0.35354 Eigenvalues --- 0.35415 0.35493 0.35540 0.35551 0.35599 Eigenvalues --- 0.35615 0.35758 0.35799 0.36080 0.36684 Eigenvalues --- 0.37906 0.39751 0.39923 0.41945 0.42530 Eigenvalues --- 0.42948 0.43423 0.45347 0.45801 0.46608 Eigenvalues --- 0.46723 0.46927 0.47209 0.47265 0.47704 Eigenvalues --- 0.47770 0.48135 0.49949 0.51019 0.52584 Eigenvalues --- 0.53534 0.53627 0.54519 0.56220 0.60121 Eigenvalues --- 0.64840 0.67607 1.29727 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-5.57015481D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.32128 -0.33866 0.01737 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00017462 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 3.27811 0.00000 -0.00001 -0.00000 -0.00001 3.27810 R2 3.24509 0.00000 -0.00000 0.00000 0.00000 3.24509 R3 2.55846 0.00000 -0.00000 0.00000 0.00000 2.55846 R4 2.53828 -0.00001 0.00001 -0.00000 0.00000 2.53829 R5 2.65473 -0.00001 0.00002 -0.00000 0.00001 2.65474 R6 1.84069 -0.00000 0.00000 -0.00000 0.00000 1.84069 R7 2.54742 0.00001 0.00001 0.00001 0.00002 2.54744 R8 2.54279 0.00000 -0.00001 0.00000 -0.00001 2.54278 R9 2.73858 -0.00000 0.00000 -0.00001 -0.00001 2.73858 R10 2.49345 0.00000 -0.00000 0.00000 0.00000 2.49345 R11 2.56917 -0.00001 -0.00001 -0.00001 -0.00001 2.56916 R12 2.49454 0.00000 0.00000 0.00000 0.00001 2.49455 R13 2.45928 -0.00000 -0.00000 -0.00000 -0.00001 2.45928 R14 2.61010 -0.00000 -0.00000 -0.00000 -0.00001 2.61009 R15 2.18793 -0.00000 -0.00000 -0.00000 -0.00000 2.18792 R16 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R17 2.04379 0.00000 0.00000 0.00000 0.00000 2.04379 R18 2.92939 0.00000 -0.00002 -0.00000 -0.00002 2.92937 R19 2.06227 -0.00000 0.00001 -0.00000 0.00001 2.06228 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.94812 -0.00001 -0.00001 -0.00002 -0.00002 2.94810 R22 2.87993 0.00001 -0.00000 0.00001 0.00001 2.87994 R23 2.89991 0.00000 -0.00000 0.00001 0.00001 2.89992 R24 2.84704 0.00000 0.00000 -0.00000 0.00000 2.84704 R25 2.06562 -0.00000 0.00001 -0.00000 0.00001 2.06562 R26 2.06342 0.00000 -0.00000 0.00001 0.00000 2.06342 R27 2.06374 -0.00000 0.00000 -0.00000 -0.00000 2.06374 R28 2.06416 0.00000 0.00000 -0.00000 0.00000 2.06416 R29 2.58320 0.00000 0.00000 0.00000 0.00000 2.58320 R30 2.04057 0.00000 -0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 0.00000 -0.00000 0.00000 0.00000 2.78605 R32 2.71805 -0.00000 0.00001 -0.00000 0.00000 2.71806 R33 2.64730 0.00000 -0.00001 0.00000 -0.00000 2.64730 R34 2.64611 0.00000 -0.00000 0.00001 0.00000 2.64611 R35 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04983 -0.00000 0.00000 -0.00000 0.00000 2.04983 R37 2.64539 0.00000 -0.00001 0.00000 -0.00000 2.64538 R38 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R39 2.64358 0.00000 -0.00000 0.00000 -0.00000 2.64358 R40 2.62106 -0.00000 -0.00000 -0.00000 -0.00000 2.62105 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63478 -0.00000 0.00000 -0.00001 -0.00001 2.63477 R44 2.63586 0.00001 -0.00000 0.00001 0.00001 2.63587 R45 2.62002 0.00000 -0.00000 0.00001 0.00000 2.62002 R46 2.04525 -0.00000 -0.00000 0.00000 -0.00000 2.04525 R47 2.61831 -0.00000 -0.00000 -0.00000 -0.00001 2.61831 R48 2.62918 0.00000 0.00000 0.00000 0.00001 2.62919 R49 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 2.04711 R50 2.61671 -0.00000 -0.00000 -0.00001 -0.00001 2.61670 R51 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 A1 1.56221 -0.00000 0.00000 -0.00000 -0.00000 1.56220 A2 1.87022 -0.00000 0.00001 -0.00001 -0.00000 1.87022 A3 1.91398 -0.00001 -0.00000 -0.00002 -0.00002 1.91396 A4 2.11009 0.00001 -0.00000 0.00001 0.00001 2.11010 A5 2.25695 0.00000 -0.00000 0.00000 0.00000 2.25695 A6 1.79032 0.00001 -0.00000 0.00002 0.00002 1.79035 A7 1.78699 0.00001 0.00000 0.00001 0.00002 1.78701 A8 1.95472 0.00000 0.00000 0.00001 0.00001 1.95473 A9 2.00680 -0.00001 0.00000 -0.00002 -0.00002 2.00678 A10 2.12408 0.00000 0.00000 0.00001 0.00001 2.12409 A11 2.15229 0.00000 -0.00000 0.00001 0.00001 2.15230 A12 1.92665 -0.00000 0.00000 0.00000 0.00000 1.92666 A13 2.14305 0.00000 0.00002 0.00001 0.00003 2.14308 A14 2.21345 -0.00000 -0.00002 -0.00001 -0.00003 2.21342 A15 1.94487 -0.00000 0.00001 -0.00000 0.00001 1.94488 A16 1.90353 0.00000 -0.00001 0.00003 0.00002 1.90355 A17 1.85871 0.00000 -0.00001 0.00000 -0.00001 1.85871 A18 1.93202 -0.00000 -0.00002 0.00001 -0.00001 1.93201 A19 1.91837 -0.00000 0.00001 -0.00003 -0.00001 1.91835 A20 1.90457 -0.00000 0.00001 -0.00001 0.00000 1.90457 A21 1.91325 -0.00000 0.00001 -0.00002 -0.00002 1.91323 A22 1.93143 0.00000 0.00001 0.00001 0.00002 1.93145 A23 1.86671 -0.00000 0.00001 -0.00003 -0.00002 1.86668 A24 1.92014 -0.00000 -0.00001 -0.00000 -0.00002 1.92012 A25 1.90623 0.00000 -0.00001 0.00003 0.00002 1.90625 A26 1.92525 0.00000 -0.00000 0.00002 0.00001 1.92526 A27 1.93769 0.00000 0.00001 0.00001 0.00001 1.93771 A28 1.92763 0.00000 0.00002 -0.00000 0.00002 1.92765 A29 1.88704 -0.00000 -0.00001 0.00001 -0.00000 1.88704 A30 1.91092 -0.00000 -0.00001 -0.00003 -0.00004 1.91088 A31 1.91010 0.00000 -0.00000 0.00001 0.00001 1.91011 A32 1.88964 0.00000 -0.00001 0.00001 -0.00000 1.88964 A33 1.91709 -0.00000 -0.00000 -0.00002 -0.00002 1.91707 A34 1.92472 0.00000 0.00000 0.00001 0.00001 1.92473 A35 1.92854 0.00000 0.00001 0.00001 0.00002 1.92856 A36 1.90015 0.00000 -0.00000 -0.00000 -0.00000 1.90015 A37 1.89872 -0.00000 -0.00001 -0.00001 -0.00002 1.89871 A38 1.89408 -0.00000 -0.00000 0.00000 0.00000 1.89408 A39 1.98777 -0.00000 -0.00000 0.00000 0.00000 1.98777 A40 2.13579 0.00000 0.00000 0.00001 0.00001 2.13580 A41 2.15944 -0.00000 -0.00000 -0.00001 -0.00001 2.15943 A42 1.92601 -0.00000 -0.00000 0.00001 0.00000 1.92602 A43 2.11007 -0.00000 -0.00000 -0.00001 -0.00001 2.11006 A44 2.24685 0.00000 0.00000 0.00000 0.00001 2.24685 A45 1.99399 -0.00000 -0.00000 -0.00001 -0.00001 1.99398 A46 2.08477 -0.00000 -0.00000 0.00000 0.00000 2.08477 A47 2.20434 0.00000 0.00001 0.00000 0.00001 2.20435 A48 2.11088 -0.00000 -0.00000 -0.00000 -0.00000 2.11088 A49 2.09069 0.00000 0.00000 0.00001 0.00001 2.09071 A50 2.08161 -0.00000 -0.00000 -0.00000 -0.00001 2.08160 A51 2.10531 0.00000 0.00000 0.00000 0.00001 2.10531 A52 2.09788 0.00000 0.00000 0.00000 0.00000 2.09789 A53 2.07984 -0.00000 -0.00000 -0.00001 -0.00001 2.07983 A54 2.08664 0.00000 0.00000 0.00000 0.00000 2.08665 A55 2.10323 -0.00000 -0.00000 0.00000 0.00000 2.10323 A56 2.09327 -0.00000 -0.00000 -0.00000 -0.00000 2.09327 A57 2.09026 0.00000 0.00000 0.00000 0.00001 2.09026 A58 2.09187 0.00000 0.00000 0.00000 0.00000 2.09187 A59 2.10106 -0.00000 -0.00001 -0.00001 -0.00001 2.10104 A60 2.08710 0.00000 0.00001 0.00001 0.00001 2.08711 A61 2.09304 -0.00000 -0.00000 -0.00001 -0.00001 2.09303 A62 2.10304 -0.00000 -0.00000 -0.00000 -0.00000 2.10304 A63 2.10460 -0.00000 -0.00000 -0.00000 -0.00000 2.10460 A64 2.08329 0.00000 0.00000 0.00001 0.00001 2.08330 A65 2.09527 -0.00000 -0.00000 -0.00001 -0.00001 2.09527 A66 2.10621 -0.00001 0.00001 -0.00003 -0.00002 2.10619 A67 2.12967 0.00001 -0.00002 0.00003 0.00001 2.12969 A68 2.04686 -0.00000 0.00000 -0.00000 0.00000 2.04687 A69 2.08798 0.00000 -0.00001 0.00000 -0.00001 2.08797 A70 2.09457 -0.00000 0.00001 -0.00001 -0.00000 2.09457 A71 2.10062 0.00000 0.00000 0.00001 0.00001 2.10063 A72 2.06855 0.00000 -0.00000 0.00000 -0.00000 2.06855 A73 2.07361 -0.00000 -0.00001 0.00000 -0.00001 2.07360 A74 2.14102 -0.00000 0.00001 -0.00000 0.00001 2.14103 A75 2.06273 -0.00000 -0.00001 -0.00000 -0.00001 2.06272 A76 2.09680 -0.00000 0.00001 -0.00000 0.00001 2.09681 A77 2.12366 0.00000 -0.00000 0.00000 0.00000 2.12366 A78 2.07872 0.00000 0.00000 0.00000 0.00001 2.07873 A79 2.12407 0.00000 -0.00000 0.00000 0.00000 2.12408 A80 2.08039 -0.00000 -0.00000 -0.00001 -0.00001 2.08038 A81 2.07885 0.00001 -0.00000 0.00001 0.00001 2.07886 A82 2.05521 -0.00000 0.00001 -0.00001 -0.00001 2.05521 A83 2.14905 -0.00000 -0.00000 -0.00000 -0.00001 2.14905 A84 3.14110 0.00000 -0.00001 0.00001 0.00000 3.14110 A85 3.14237 0.00000 0.00002 0.00000 0.00002 3.14239 D1 -0.00048 0.00000 -0.00003 0.00010 0.00006 -0.00042 D2 3.12122 0.00000 -0.00003 0.00000 -0.00003 3.12119 D3 0.00731 -0.00000 0.00004 -0.00010 -0.00007 0.00725 D4 -3.11185 -0.00000 0.00001 -0.00004 -0.00003 -3.11188 D5 1.22196 -0.00000 0.00003 0.00007 0.00009 1.22205 D6 -0.89898 0.00000 0.00003 0.00008 0.00011 -0.89887 D7 -2.99657 0.00000 0.00003 0.00007 0.00010 -2.99647 D8 0.00650 0.00001 -0.00005 0.00021 0.00016 0.00666 D9 3.08376 0.00000 -0.00010 0.00008 -0.00002 3.08374 D10 -0.00794 -0.00001 0.00005 -0.00022 -0.00016 -0.00810 D11 3.14145 -0.00000 0.00002 -0.00007 -0.00005 3.14140 D12 -3.07817 -0.00000 0.00011 -0.00008 0.00003 -3.07813 D13 0.07122 0.00000 0.00008 0.00007 0.00015 0.07137 D14 -1.57675 0.00000 -0.00004 0.00006 0.00003 -1.57673 D15 2.56832 0.00000 -0.00002 0.00004 0.00002 2.56834 D16 0.51520 0.00000 -0.00002 0.00003 0.00001 0.51521 D17 1.48651 -0.00000 -0.00010 -0.00009 -0.00019 1.48632 D18 -0.65160 -0.00000 -0.00008 -0.00012 -0.00020 -0.65180 D19 -2.70472 -0.00000 -0.00009 -0.00012 -0.00021 -2.70493 D20 -0.00319 -0.00000 0.00003 -0.00014 -0.00011 -0.00330 D21 3.13167 -0.00000 0.00001 -0.00006 -0.00005 3.13161 D22 -0.00135 0.00000 0.00000 0.00001 0.00001 -0.00134 D23 -3.13609 -0.00000 0.00002 -0.00006 -0.00004 -3.13613 D24 0.00549 0.00000 -0.00003 0.00012 0.00009 0.00558 D25 3.13890 -0.00000 0.00000 -0.00003 -0.00003 3.13887 D26 -0.00649 -0.00000 0.00002 -0.00007 -0.00004 -0.00654 D27 -3.12789 -0.00000 0.00002 0.00003 0.00005 -3.12784 D28 0.01248 -0.00000 0.00001 -0.00001 -0.00001 0.01247 D29 3.14079 0.00000 -0.00000 0.00002 0.00002 3.14080 D30 0.94183 -0.00000 -0.00000 -0.00007 -0.00008 0.94175 D31 3.06954 -0.00000 0.00000 -0.00008 -0.00008 3.06946 D32 -1.09812 0.00000 -0.00002 -0.00004 -0.00006 -1.09818 D33 3.06347 0.00000 -0.00002 -0.00003 -0.00005 3.06342 D34 -1.09200 0.00000 -0.00001 -0.00004 -0.00005 -1.09205 D35 1.02352 0.00000 -0.00003 -0.00000 -0.00003 1.02349 D36 -1.11449 -0.00000 -0.00001 -0.00006 -0.00007 -1.11455 D37 1.01323 -0.00000 -0.00000 -0.00006 -0.00007 1.01316 D38 3.12875 0.00000 -0.00002 -0.00002 -0.00004 3.12870 D39 -1.00638 0.00000 -0.00001 -0.00000 -0.00002 -1.00640 D40 1.11675 -0.00000 -0.00001 -0.00003 -0.00004 1.11671 D41 -3.10183 0.00000 -0.00001 -0.00002 -0.00004 -3.10187 D42 -3.12325 0.00000 -0.00002 0.00002 0.00000 -3.12325 D43 -1.00012 0.00000 -0.00001 -0.00001 -0.00002 -1.00014 D44 1.06448 0.00000 -0.00002 0.00000 -0.00002 1.06447 D45 1.05584 -0.00000 0.00000 -0.00003 -0.00002 1.05582 D46 -3.10421 -0.00000 0.00001 -0.00006 -0.00005 -3.10426 D47 -1.03961 -0.00000 0.00000 -0.00005 -0.00004 -1.03965 D48 -0.02302 0.00000 0.00000 0.00002 0.00002 -0.02300 D49 -3.13188 0.00000 0.00002 0.00003 0.00005 -3.13183 D50 2.04621 -0.00000 0.00001 -0.00000 0.00001 2.04621 D51 -1.06265 -0.00000 0.00003 -0.00000 0.00003 -1.06262 D52 -2.12457 0.00000 -0.00001 0.00002 0.00001 -2.12456 D53 1.04976 0.00000 0.00001 0.00003 0.00004 1.04980 D54 1.01271 -0.00000 0.00002 -0.00010 -0.00009 1.01263 D55 3.10697 -0.00000 0.00002 -0.00011 -0.00009 3.10688 D56 -1.08219 0.00000 0.00003 -0.00009 -0.00007 -1.08225 D57 -1.12017 -0.00000 -0.00000 -0.00009 -0.00009 -1.12026 D58 0.97409 -0.00000 -0.00000 -0.00010 -0.00010 0.97399 D59 3.06812 0.00000 0.00000 -0.00008 -0.00007 3.06804 D60 3.09440 -0.00000 0.00001 -0.00009 -0.00008 3.09432 D61 -1.09453 -0.00000 0.00001 -0.00009 -0.00008 -1.09461 D62 0.99950 0.00000 0.00002 -0.00008 -0.00006 0.99944 D63 2.35107 0.00000 -0.00003 0.00012 0.00010 2.35117 D64 -0.81239 0.00000 -0.00002 0.00002 -0.00000 -0.81239 D65 -1.79323 0.00000 -0.00001 0.00011 0.00010 -1.79313 D66 1.32650 0.00000 -0.00000 0.00001 0.00000 1.32650 D67 0.28805 0.00000 -0.00002 0.00012 0.00009 0.28814 D68 -2.87541 -0.00000 -0.00002 0.00001 -0.00001 -2.87541 D69 -0.01261 0.00000 -0.00003 0.00009 0.00006 -0.01256 D70 -3.13985 0.00000 -0.00002 0.00005 0.00003 -3.13982 D71 3.10430 0.00000 0.00000 0.00002 0.00002 3.10432 D72 -0.02294 -0.00000 0.00001 -0.00002 -0.00001 -0.02294 D73 2.85891 0.00000 0.00009 0.00011 0.00020 2.85911 D74 -0.28409 0.00000 0.00009 0.00011 0.00020 -0.28389 D75 -0.29771 0.00000 0.00008 0.00015 0.00023 -0.29748 D76 2.84247 0.00000 0.00008 0.00015 0.00023 2.84270 D77 3.12845 -0.00000 0.00000 -0.00000 0.00000 3.12845 D78 -0.03201 -0.00000 0.00000 0.00000 0.00000 -0.03201 D79 -0.01174 -0.00000 0.00000 -0.00000 0.00000 -0.01174 D80 3.11098 -0.00000 0.00000 -0.00000 0.00000 3.11098 D81 -3.13189 0.00000 -0.00000 0.00000 0.00000 -3.13189 D82 0.00217 0.00000 0.00000 -0.00000 0.00000 0.00217 D83 0.00832 0.00000 -0.00000 0.00000 -0.00000 0.00832 D84 -3.14081 0.00000 -0.00000 0.00000 0.00000 -3.14081 D85 0.00698 0.00000 -0.00000 -0.00000 -0.00000 0.00697 D86 3.13915 0.00000 -0.00000 0.00000 0.00000 3.13915 D87 -3.11594 -0.00000 -0.00000 -0.00000 -0.00000 -3.11594 D88 0.01623 0.00000 -0.00000 0.00000 0.00000 0.01624 D89 3.13912 0.00000 0.00000 0.00000 0.00001 3.13913 D90 0.00129 0.00000 0.00000 0.00000 0.00000 0.00129 D91 0.00689 0.00000 -0.00000 0.00000 0.00000 0.00690 D92 -3.13094 -0.00000 -0.00000 -0.00000 -0.00000 -3.13094 D93 3.14070 -0.00000 -0.00000 -0.00000 -0.00000 3.14069 D94 0.00239 -0.00000 0.00000 -0.00001 -0.00001 0.00239 D95 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D96 3.14022 -0.00000 0.00000 -0.00000 -0.00000 3.14022 D97 -0.00021 0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D98 -3.13422 0.00000 -0.00000 0.00000 -0.00000 -3.13422 D99 3.13807 0.00000 -0.00000 0.00000 0.00000 3.13807 D100 0.00407 0.00000 -0.00000 0.00000 0.00000 0.00407 D101 -3.11014 -0.00000 0.00001 0.00000 0.00002 -3.11013 D102 0.02547 -0.00000 0.00001 -0.00000 0.00000 0.02548 D103 0.00022 0.00000 -0.00001 0.00000 -0.00001 0.00021 D104 3.13584 -0.00000 -0.00001 -0.00001 -0.00002 3.13582 D105 -0.02048 -0.00000 -0.00001 -0.00002 -0.00003 -0.02050 D106 3.10840 -0.00000 -0.00001 -0.00001 -0.00002 3.10838 D107 -3.13039 -0.00000 0.00001 -0.00001 -0.00000 -3.13039 D108 -0.00151 -0.00000 0.00001 -0.00000 0.00000 -0.00151 D109 3.14064 0.00000 0.00000 0.00001 0.00001 3.14065 D110 0.00120 0.00000 0.00000 0.00000 0.00000 0.00121 D111 0.00505 0.00000 0.00001 0.00001 0.00002 0.00507 D112 -3.13439 0.00000 0.00001 0.00001 0.00002 -3.13438 D113 -3.14077 -0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00005 -0.00000 0.00001 -0.00001 -0.00000 -0.00005 D115 -0.00134 -0.00000 -0.00000 0.00000 -0.00000 -0.00134 D116 3.13939 -0.00000 0.00000 -0.00000 0.00000 3.13939 D117 0.00006 0.00000 0.00000 -0.00001 -0.00000 0.00006 D118 3.14049 0.00000 0.00001 0.00000 0.00001 3.14050 D119 -3.14065 -0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D120 -0.00022 0.00000 0.00000 0.00001 0.00001 -0.00022 D121 3.13042 0.00000 -0.00001 0.00002 0.00001 3.13043 D122 0.00138 0.00000 -0.00001 0.00001 -0.00000 0.00138 D123 -0.01004 -0.00000 -0.00001 0.00001 -0.00000 -0.01004 D124 -3.13907 0.00000 -0.00001 -0.00000 -0.00001 -3.13909 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000951 0.000006 NO RMS Displacement 0.000175 0.000004 NO Predicted change in Energy=-5.552008D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962968 7.943752 6.660919 2 9 0 -2.017698 10.800241 2.891116 3 9 0 2.344020 9.541325 -0.062630 4 8 0 1.107535 8.410720 4.434427 5 7 0 1.136045 11.165419 5.059634 6 7 0 2.178807 10.894581 5.869900 7 7 0 2.712219 12.542565 4.419348 8 7 0 -0.481797 7.355622 6.489813 9 7 0 3.710683 4.229841 12.044771 10 6 0 3.096815 11.744618 5.450712 11 6 0 1.473159 12.143820 4.199591 12 6 0 -0.086467 10.390947 5.135898 13 6 0 -0.045336 9.171859 4.179282 14 6 0 -1.329249 8.305009 4.363517 15 6 0 -1.300327 7.076177 3.444797 16 6 0 -1.461554 7.858305 5.796264 17 6 0 -2.194781 7.254395 8.033342 18 6 0 -0.875517 7.013326 7.768694 19 6 0 2.937276 4.702824 11.324615 20 6 0 0.107880 6.426463 8.697202 21 6 0 -0.142180 6.377228 10.074712 22 6 0 0.780072 5.810053 10.939850 23 6 0 1.975641 5.289730 10.430407 24 6 0 2.241810 5.341550 9.058017 25 6 0 1.310055 5.907800 8.200717 26 6 0 0.057541 9.665822 2.741233 27 6 0 1.171796 9.358468 1.961529 28 6 0 1.260312 9.850383 0.668298 29 6 0 0.278746 10.648081 0.102657 30 6 0 -0.837718 10.960969 0.871644 31 6 0 -0.925954 10.468016 2.162613 32 1 0 4.074785 11.795278 5.907670 33 1 0 0.791720 12.527344 3.452431 34 1 0 0.984288 7.984412 5.301519 35 1 0 -2.195642 8.923882 4.116163 36 1 0 -2.751418 7.049050 8.935566 37 1 0 -1.055669 6.800073 10.478901 38 1 0 0.585596 5.775011 12.005717 39 1 0 3.170690 4.937478 8.671675 40 1 0 1.505461 5.945739 7.135344 41 1 0 1.964201 8.743664 2.368318 42 1 0 0.391066 11.011879 -0.911514 43 1 0 -1.638739 11.580938 0.486650 44 1 0 -0.933402 11.037620 4.900360 45 1 0 -0.173398 10.049974 6.169120 46 1 0 -0.411040 6.478045 3.653811 47 1 0 -2.186969 6.460041 3.608766 48 1 0 -1.279758 7.382675 2.396577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823326 0.000000 3 F 8.713351 5.416094 0.000000 4 O 4.663081 4.225955 4.799030 0.000000 5 N 5.453912 3.844726 5.507674 2.824900 0.000000 6 N 5.980882 5.147106 6.087160 3.062314 1.348049 7 N 7.640777 5.267190 5.406583 4.432536 2.188795 8 N 2.555658 5.212966 7.463046 2.804251 4.379198 9 N 9.344337 12.640170 13.291681 9.064958 10.174632 10 C 7.254803 5.796691 5.984826 4.013097 2.081594 11 C 6.586192 3.962751 5.069311 3.758306 1.345581 12 C 4.072925 2.989351 5.801191 2.416403 1.449192 13 C 4.022355 2.863775 4.882556 1.404829 2.478903 14 C 2.842112 2.977936 5.883211 2.440107 3.839817 15 C 3.722969 3.832732 5.626746 2.925435 5.026480 16 C 1.734697 4.171830 7.186209 2.959727 4.269326 17 C 1.717228 6.248749 9.559055 5.019419 5.935777 18 C 2.539747 6.279814 8.836620 4.123414 5.350258 19 C 8.189418 11.526238 12.386784 8.035617 9.179301 20 C 3.984812 7.573549 9.562288 4.807061 6.061908 21 C 4.697322 8.642029 10.906806 6.124516 7.050649 22 C 6.072254 9.874796 11.722751 7.013646 7.961381 23 C 6.755941 10.156446 11.327647 6.815128 8.004614 24 C 6.293430 9.272076 10.041652 5.664272 7.150331 25 C 4.977430 7.949955 9.085950 4.526650 6.126927 26 C 5.239556 2.369807 3.620101 2.354714 2.964278 27 C 6.417317 3.621562 2.346224 2.649071 3.586726 28 C 7.575146 4.072898 1.343204 4.034810 4.585694 29 C 7.799545 3.615565 2.348954 4.945393 5.057096 30 C 6.865566 2.344452 3.607175 4.793871 4.634306 31 C 5.545817 1.353881 4.062413 3.678136 3.623664 32 H 8.058015 6.870811 6.612135 4.736058 3.122832 33 H 6.738056 3.345263 4.866375 4.243895 2.134596 34 H 4.174979 4.769785 5.748648 0.974052 3.193797 35 H 2.832883 2.247915 6.200974 3.357917 4.124895 36 H 2.453419 7.151584 10.636845 6.083249 6.861465 37 H 4.418459 8.631415 11.410356 6.618860 7.295773 38 H 6.772194 10.728748 12.764098 8.033917 8.809516 39 H 7.120575 9.731712 9.907920 5.854425 7.481569 40 H 4.917723 7.347946 8.089639 3.678238 5.629396 41 H 6.583561 4.512022 2.586511 2.261312 3.714016 42 H 8.832026 4.506321 2.587888 5.988192 6.019400 43 H 7.287270 2.556278 4.508226 5.759969 5.365097 44 H 4.097649 2.295454 6.132835 3.359036 2.079498 45 H 3.529836 3.835316 6.740239 2.708709 2.046904 46 H 4.207533 4.673803 5.548512 2.578888 5.132376 47 H 3.481266 4.402387 6.595705 3.916711 5.940372 48 H 4.618724 3.531130 4.882545 3.302860 5.218920 6 7 8 9 10 6 N 0.000000 7 N 2.259310 0.000000 8 N 4.470720 6.433735 0.000000 9 N 9.213817 11.324548 7.629217 0.000000 10 C 1.319478 1.359538 5.757560 10.016503 0.000000 11 C 2.201924 1.320060 5.656307 11.365933 2.088283 12 C 2.433900 3.602158 3.347025 10.005504 3.473445 13 C 3.282190 4.361582 2.971156 10.019837 4.255437 14 C 4.613191 5.856062 2.478033 10.050352 5.709900 15 C 5.706636 6.850669 3.165470 10.352362 6.719590 16 C 4.740951 6.423283 1.301394 8.886036 6.000131 17 C 6.087668 8.068726 2.308038 7.753321 7.404936 18 C 5.291356 7.393406 1.381202 6.860456 6.598303 19 C 8.286558 10.449637 6.488660 1.157798 9.171427 20 C 5.678596 7.905019 2.466499 5.386238 6.910587 21 C 6.593474 8.839803 3.731501 4.830834 7.789824 22 C 7.315276 9.569579 4.876876 3.508049 8.409340 23 C 7.228683 9.448756 5.082833 2.596133 8.229215 24 C 6.403453 8.578645 4.250905 3.509157 7.398849 25 C 5.572739 7.764336 2.869515 4.832733 6.695035 26 C 3.974692 4.258994 4.436189 11.377661 4.571636 27 C 4.318458 4.307232 5.220260 11.593987 4.644761 28 C 5.384296 4.840067 6.568776 12.923581 5.461900 29 C 6.077178 5.305156 7.225959 13.985210 6.143745 30 C 5.838355 5.262100 6.684986 13.814297 6.087899 31 C 4.854429 4.757406 5.348732 12.572601 5.350139 32 H 2.099384 2.151773 6.388417 9.748457 1.080649 33 H 3.230183 2.150227 6.131415 12.296227 3.149484 34 H 3.196719 4.953860 1.989177 8.185443 4.315574 35 H 5.108331 6.105234 3.321283 10.944475 6.143914 36 H 6.963729 8.968069 3.350652 7.705443 8.270091 37 H 6.962019 9.159223 4.068265 5.637035 8.183785 38 H 8.148409 10.386304 5.836339 3.486438 9.214691 39 H 6.657391 8.725241 4.893731 3.488569 7.531084 40 H 5.152260 7.235400 2.520650 5.648874 6.244790 41 H 4.115042 4.381540 4.989618 10.819359 4.448560 42 H 7.014082 6.012390 8.301190 14.996040 6.952403 43 H 6.635068 5.943204 7.431674 14.705275 6.862520 44 H 3.262868 3.973258 4.035768 10.906695 4.128605 45 H 2.517093 4.195413 2.730841 9.136920 3.752629 46 H 5.578902 6.864342 2.969521 9.615156 6.578047 47 H 6.621017 7.852145 3.465560 10.531964 7.696616 48 H 6.029853 6.830223 4.170379 11.310726 6.892655 11 12 13 14 15 11 C 0.000000 12 C 2.526196 0.000000 13 C 3.337483 1.550155 0.000000 14 C 4.755716 2.547983 1.560065 0.000000 15 C 5.826057 3.914202 2.550755 1.534571 0.000000 16 C 5.433925 2.956557 2.519072 1.506590 2.483367 17 C 7.215116 4.762156 4.811502 3.914147 4.678306 18 C 6.676582 4.354600 4.269935 3.670089 4.345169 19 C 10.405673 8.932972 8.940024 8.923893 9.256436 20 C 7.401396 5.332710 5.288882 4.937115 5.476579 21 C 8.389276 6.364349 6.524986 6.143552 6.766506 22 C 9.275131 7.444551 7.595282 7.343174 7.880795 23 C 9.276535 7.635872 7.630979 7.537995 7.919728 24 C 8.394403 6.804433 6.610927 6.600977 6.860314 25 C 7.411043 5.607317 5.353793 5.238000 5.549592 26 C 3.204880 2.506185 1.523998 2.531167 3.007502 27 C 3.585795 3.567331 2.536664 3.624162 3.676999 28 C 4.216063 4.697389 3.806852 4.769554 4.686367 29 C 4.522027 5.053020 4.347774 5.121578 5.140221 30 C 4.220725 4.367283 3.843079 4.414624 4.682599 31 C 3.565578 3.090486 2.553912 3.112109 3.645370 32 H 3.131688 4.459124 5.181221 6.615888 7.564884 33 H 1.081526 2.858227 3.533873 4.812141 5.838830 34 H 4.330579 2.639196 1.931210 2.516960 3.080872 35 H 4.882116 2.764192 2.165477 1.093080 2.160170 36 H 8.138378 5.719067 5.869534 4.950114 5.679344 37 H 8.624403 6.510101 6.806712 6.303777 7.043770 38 H 10.113610 8.303792 8.555100 8.274706 8.862228 39 H 8.649423 7.269878 6.960920 7.081663 7.203074 40 H 6.858272 5.127563 4.642319 4.613542 4.771841 41 H 3.893037 3.818151 2.738829 3.875571 3.820532 42 H 5.345616 6.097933 5.430684 6.173539 6.109665 43 H 4.877159 5.043920 4.688084 5.085036 5.399817 44 H 2.739761 1.091312 2.188533 2.812838 4.236310 45 H 3.312761 1.091498 2.178747 2.764254 4.187525 46 H 5.995756 4.196753 2.768843 2.164391 1.091916 47 H 6.786086 4.711291 3.502290 2.170078 1.092083 48 H 5.787738 4.239991 2.811230 2.173017 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430400 0.000000 18 C 2.224390 1.366971 0.000000 19 C 7.737535 6.609160 5.702665 0.000000 20 C 3.595655 2.535434 1.474315 4.228441 0.000000 21 C 4.715874 3.024861 2.502024 3.721415 1.400889 22 C 5.972998 4.402688 3.774264 2.455103 2.421007 23 C 6.315630 5.195984 4.264341 1.438335 2.790107 24 C 5.539675 4.938853 3.764959 2.455425 2.420926 25 C 4.155441 3.758351 2.487078 3.722708 1.400262 26 C 3.861086 6.236534 5.760356 10.324664 6.780085 27 C 4.887761 7.254507 6.588956 10.604684 7.422793 28 C 6.137830 8.539361 7.938909 11.952684 8.804239 29 C 6.574850 8.973918 8.562237 12.974830 9.576923 30 C 5.853851 8.177422 7.946988 12.754590 9.093693 31 C 4.505650 6.811956 6.585255 11.493663 7.752665 32 H 6.794352 8.027799 7.129934 8.996673 7.234777 33 H 5.689527 7.596573 7.198208 11.304770 8.074405 34 H 2.498563 4.254674 3.238647 7.131667 3.837441 35 H 2.120632 4.258108 4.328273 9.804385 5.703441 36 H 3.489106 1.079824 2.209495 6.601028 2.935986 37 H 4.817851 2.735826 2.724546 4.588823 2.160528 38 H 6.862088 5.069402 4.649800 2.672804 3.405712 39 H 6.185217 5.879103 4.636411 2.673506 3.405662 40 H 3.775477 4.026260 2.685131 4.598361 2.150285 41 H 4.926507 7.183839 6.342092 9.873729 6.990717 42 H 7.640125 10.040704 9.640471 14.000365 10.650524 43 H 6.487017 8.716692 8.629818 13.627541 9.850505 44 H 3.345091 5.071434 4.942230 9.817476 6.063254 45 H 2.569394 3.921298 3.503262 8.052791 4.427206 46 H 2.756592 4.792154 4.175467 8.555925 5.070278 47 H 2.695647 4.495323 4.396707 9.427620 5.582081 48 H 3.437607 5.711991 5.399951 10.231073 6.522097 21 22 23 24 25 21 C 0.000000 22 C 1.385892 0.000000 23 C 2.407143 1.399877 0.000000 24 C 2.791005 2.428470 1.398923 0.000000 25 C 2.416859 2.791646 2.407599 1.387001 0.000000 26 C 8.039569 9.088802 9.052773 7.960662 6.745183 27 C 8.742887 9.662036 9.429883 8.224397 7.131177 28 C 10.124743 11.048061 10.798612 9.574983 8.501986 29 C 10.856301 11.878661 11.758138 10.592987 9.439939 30 C 10.304898 11.424445 11.465073 10.396060 9.157661 31 C 8.941486 10.082015 10.177933 9.157619 7.890121 32 H 8.031333 8.485333 8.196567 7.411820 6.896680 33 H 9.085742 10.059004 10.123086 9.228272 8.162920 34 H 5.160944 6.046512 5.877889 4.762075 3.581032 35 H 6.797534 8.069294 8.395019 7.546258 6.170109 36 H 2.925256 4.245431 5.260689 5.278530 4.282291 37 H 1.084725 2.136015 3.387083 3.875509 3.403370 38 H 2.149675 1.084031 2.156230 3.408793 3.875629 39 H 3.875113 3.408967 2.155310 1.084137 2.150648 40 H 3.397174 3.875417 3.392470 2.145676 1.083809 41 H 8.332189 9.136705 8.770808 7.510228 6.518198 42 H 11.935724 12.948557 12.802072 11.617635 10.484699 43 H 11.011323 12.182904 12.309401 11.289684 10.019317 44 H 7.008510 8.169387 8.490123 7.733906 6.499270 45 H 5.361315 6.453363 6.740687 6.028948 4.846197 46 H 6.427318 7.412915 7.282210 6.126555 4.895069 47 H 6.782070 7.935402 8.076616 7.110516 5.798289 48 H 7.826799 8.927685 8.917425 7.806563 6.524602 26 27 28 29 30 26 C 0.000000 27 C 1.394262 0.000000 28 C 2.403701 1.386456 0.000000 29 C 2.824154 2.432293 1.385549 0.000000 30 C 2.444229 2.791774 2.382537 1.391306 0.000000 31 C 1.394840 2.381614 2.719229 2.393145 1.384698 32 H 5.540681 5.471509 6.257387 7.030231 7.084512 33 H 3.038606 3.522644 3.890642 3.875018 3.430606 34 H 3.200167 3.616452 5.002477 5.883969 5.639449 35 H 2.741850 4.021311 4.968882 5.020327 4.064552 36 H 7.287490 8.328398 9.606725 10.007757 9.164726 37 H 8.326059 9.168021 10.531670 11.146940 10.471864 38 H 10.062203 10.680380 12.066523 12.865606 12.364771 39 H 8.198725 8.280507 9.583330 10.695906 10.639092 40 H 5.936642 6.206965 7.558375 8.548424 8.359244 41 H 2.150533 1.082297 2.147173 3.405993 3.873916 42 H 3.907130 3.405537 2.144870 1.083285 2.166138 43 H 3.410011 3.874758 3.381170 2.166661 1.083613 44 H 2.743288 3.985992 4.912459 4.963769 4.030581 45 H 3.457068 4.471191 5.688093 6.112621 5.416132 46 H 3.348775 3.696759 4.804099 5.520481 5.293309 47 H 4.008426 4.732396 5.659021 5.992682 5.437893 48 H 2.668318 3.178544 3.940620 4.284143 3.914717 31 32 33 34 35 31 C 0.000000 32 H 6.387055 0.000000 33 H 2.975713 4.164449 0.000000 34 H 4.435093 4.943813 4.908609 0.000000 35 H 2.795141 7.125494 4.727558 3.521310 0.000000 36 H 7.803496 8.848270 8.522341 5.294969 5.201013 37 H 9.090175 8.495280 9.251257 5.689408 6.804009 38 H 11.008896 9.252256 10.899321 7.070126 8.938442 39 H 9.472974 7.448928 9.513468 5.042035 8.089601 40 H 7.147785 6.505822 7.575672 2.791187 5.628762 41 H 3.371751 5.127759 4.106853 3.184394 4.515721 42 H 3.388301 7.790042 4.636936 6.936804 6.027298 43 H 2.134364 7.878944 3.949516 6.557304 4.532488 44 H 2.796384 5.164364 2.700337 3.627746 2.583815 45 H 4.097951 4.600162 3.801212 2.521807 3.093895 46 H 4.290534 7.312692 6.170997 2.632684 3.062792 47 H 4.443578 8.541620 6.760858 3.904611 2.515560 48 H 3.114361 7.776244 5.645659 3.731847 2.484178 36 37 38 39 40 36 H 0.000000 37 H 2.306390 0.000000 38 H 4.710060 2.464888 0.000000 39 H 6.292832 4.959580 4.301164 0.000000 40 H 4.751748 4.297516 4.959418 2.479897 0.000000 41 H 8.260601 8.870102 10.178060 7.461567 5.546473 42 H 11.069969 12.230041 13.939781 11.681703 9.573901 43 H 9.651956 11.092417 13.089896 11.587097 9.265344 44 H 5.957916 7.006559 8.971539 8.263058 6.072105 45 H 4.827521 5.469412 7.274424 6.601767 4.538381 46 H 5.805200 6.863024 8.440490 6.354612 4.009663 47 H 5.388908 6.970955 8.869339 7.527002 5.131793 48 H 6.710847 8.106393 9.919663 8.072319 5.681386 41 42 43 44 45 41 H 0.000000 42 H 4.286823 0.000000 43 H 4.957013 2.529585 0.000000 44 H 4.479907 5.960936 4.502614 0.000000 45 H 4.552128 7.167933 6.064779 1.778427 0.000000 46 H 3.525237 6.483921 6.130063 4.755678 4.375149 47 H 4.897536 6.913641 6.022604 4.918727 4.847422 48 H 3.518006 5.187123 4.626240 4.443818 4.750853 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775857 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361419 0.0722591 0.0650453 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9211985984 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000150 -0.000023 0.000035 Rot= 1.000000 0.000001 -0.000002 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39945603. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2027. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2611 499. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2027. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2787 2668. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 -0.000000957 -0.000003141 0.000001130 2 9 -0.000003426 -0.000000732 0.000000339 3 9 -0.000003132 0.000004636 0.000004572 4 8 -0.000003096 0.000003716 -0.000001014 5 7 -0.000000999 -0.000007921 0.000000502 6 7 -0.000006051 0.000005331 0.000007251 7 7 -0.000007555 0.000000990 0.000000947 8 7 0.000002196 -0.000000335 -0.000001979 9 7 0.000003778 -0.000000498 0.000002170 10 6 -0.000001841 0.000000393 -0.000001454 11 6 -0.000000244 0.000009698 0.000000064 12 6 0.000001912 0.000009271 0.000002562 13 6 0.000004206 -0.000011615 0.000004150 14 6 0.000001711 0.000002889 -0.000000597 15 6 -0.000001720 -0.000002145 -0.000003330 16 6 0.000001062 -0.000005267 -0.000002260 17 6 0.000000853 -0.000003787 0.000000389 18 6 -0.000001196 -0.000001711 -0.000000498 19 6 -0.000004575 0.000004245 -0.000004312 20 6 -0.000001411 0.000000643 -0.000002884 21 6 -0.000000322 -0.000002927 0.000003521 22 6 -0.000004817 0.000001384 0.000000628 23 6 0.000006773 -0.000003103 0.000001228 24 6 0.000000571 0.000001286 -0.000002639 25 6 0.000005057 -0.000000337 -0.000001411 26 6 0.000002120 0.000000677 -0.000001960 27 6 -0.000002348 0.000001777 0.000002720 28 6 0.000008513 0.000000814 -0.000008302 29 6 -0.000001999 0.000001628 0.000003845 30 6 -0.000001069 0.000000697 0.000000760 31 6 0.000002023 -0.000001245 -0.000005009 32 1 -0.000003736 0.000002350 0.000003234 33 1 -0.000003002 0.000000856 0.000001558 34 1 -0.000001692 0.000002160 -0.000001986 35 1 0.000002376 -0.000001779 -0.000001322 36 1 -0.000001205 -0.000003526 -0.000001569 37 1 0.000000176 -0.000003300 -0.000000792 38 1 -0.000000644 -0.000001548 -0.000000471 39 1 0.000002620 0.000001522 -0.000000435 40 1 0.000002380 -0.000000026 0.000000267 41 1 0.000000844 0.000002138 0.000001692 42 1 0.000001161 0.000001914 0.000000171 43 1 -0.000000896 -0.000000329 0.000000588 44 1 -0.000000860 -0.000002387 0.000003466 45 1 -0.000002599 -0.000001637 -0.000000767 46 1 0.000004458 -0.000000105 0.000000128 47 1 0.000004407 -0.000001146 -0.000001589 48 1 0.000002198 -0.000000468 -0.000001301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011615 RMS 0.000003176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007733 RMS 0.000001478 Search for a local minimum. Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -5.30D-09 DEPred=-5.55D-09 R= 9.55D-01 Trust test= 9.55D-01 RLast= 7.88D-04 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00144 0.00294 0.00306 0.00552 0.00731 Eigenvalues --- 0.00982 0.01107 0.01254 0.01499 0.01626 Eigenvalues --- 0.01717 0.01794 0.01870 0.02094 0.02100 Eigenvalues --- 0.02150 0.02157 0.02185 0.02186 0.02203 Eigenvalues --- 0.02207 0.02210 0.02215 0.02220 0.02233 Eigenvalues --- 0.02243 0.02264 0.02267 0.02279 0.02371 Eigenvalues --- 0.02436 0.02465 0.02524 0.02955 0.03519 Eigenvalues --- 0.04206 0.04540 0.04867 0.05102 0.05511 Eigenvalues --- 0.05570 0.05665 0.05872 0.06639 0.06836 Eigenvalues --- 0.07066 0.08268 0.08435 0.09437 0.12745 Eigenvalues --- 0.15343 0.15624 0.15969 0.15995 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16012 Eigenvalues --- 0.16023 0.16102 0.16173 0.16656 0.17279 Eigenvalues --- 0.18738 0.19310 0.20659 0.22000 0.22363 Eigenvalues --- 0.22756 0.22949 0.23482 0.23633 0.23945 Eigenvalues --- 0.24306 0.24632 0.24774 0.24830 0.24996 Eigenvalues --- 0.25010 0.25118 0.25309 0.25910 0.25978 Eigenvalues --- 0.28749 0.28945 0.29288 0.29539 0.30635 Eigenvalues --- 0.31445 0.33113 0.34318 0.34543 0.34575 Eigenvalues --- 0.34608 0.34675 0.35020 0.35085 0.35368 Eigenvalues --- 0.35433 0.35494 0.35543 0.35556 0.35584 Eigenvalues --- 0.35634 0.35768 0.35825 0.36101 0.36430 Eigenvalues --- 0.37958 0.39851 0.40562 0.41964 0.42557 Eigenvalues --- 0.43141 0.43568 0.45797 0.45897 0.46642 Eigenvalues --- 0.46758 0.46968 0.47257 0.47335 0.47693 Eigenvalues --- 0.47921 0.48121 0.50223 0.50717 0.52677 Eigenvalues --- 0.53591 0.53642 0.54666 0.56425 0.60293 Eigenvalues --- 0.64825 0.69587 1.30535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.67451421D-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: 1.33473 -0.33473 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00013930 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 3.27810 0.00000 -0.00000 0.00001 0.00000 3.27811 R2 3.24509 -0.00000 0.00000 0.00000 0.00000 3.24509 R3 2.55846 0.00000 0.00000 0.00000 0.00000 2.55847 R4 2.53829 -0.00001 0.00000 -0.00001 -0.00001 2.53828 R5 2.65474 -0.00001 0.00000 -0.00002 -0.00001 2.65473 R6 1.84069 -0.00000 0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 -0.00000 0.00001 -0.00000 0.00000 2.54745 R8 2.54278 0.00000 -0.00000 0.00001 0.00000 2.54278 R9 2.73858 -0.00000 -0.00000 -0.00001 -0.00001 2.73856 R10 2.49345 -0.00000 0.00000 -0.00000 0.00000 2.49345 R11 2.56916 0.00000 -0.00000 0.00000 -0.00000 2.56915 R12 2.49455 -0.00000 0.00000 -0.00001 -0.00000 2.49455 R13 2.45928 -0.00000 -0.00000 0.00000 -0.00000 2.45928 R14 2.61009 0.00000 -0.00000 0.00000 0.00000 2.61009 R15 2.18792 0.00000 -0.00000 0.00000 0.00000 2.18792 R16 2.04213 -0.00000 0.00000 -0.00000 0.00000 2.04213 R17 2.04379 -0.00000 0.00000 -0.00000 0.00000 2.04379 R18 2.92937 0.00001 -0.00001 0.00002 0.00001 2.92938 R19 2.06228 -0.00000 0.00000 -0.00001 -0.00000 2.06228 R20 2.06263 -0.00000 0.00000 -0.00000 0.00000 2.06263 R21 2.94810 -0.00000 -0.00001 -0.00001 -0.00002 2.94808 R22 2.87994 0.00001 0.00000 0.00001 0.00001 2.87995 R23 2.89992 0.00000 0.00000 0.00000 0.00001 2.89993 R24 2.84704 0.00000 0.00000 0.00001 0.00001 2.84705 R25 2.06562 -0.00000 0.00000 -0.00000 -0.00000 2.06562 R26 2.06342 0.00000 0.00000 0.00000 0.00001 2.06343 R27 2.06374 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R28 2.06416 0.00000 0.00000 -0.00000 0.00000 2.06416 R29 2.58320 -0.00000 0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 0.00000 -0.00000 0.00000 0.00000 2.04057 R31 2.78605 -0.00000 0.00000 -0.00000 -0.00000 2.78605 R32 2.71806 -0.00000 0.00000 -0.00001 -0.00001 2.71805 R33 2.64730 0.00000 -0.00000 0.00000 0.00000 2.64730 R34 2.64611 0.00000 0.00000 0.00000 0.00000 2.64612 R35 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61895 R36 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R37 2.64538 0.00000 -0.00000 0.00001 0.00000 2.64539 R38 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R39 2.64358 0.00000 -0.00000 0.00000 0.00000 2.64358 R40 2.62105 -0.00000 -0.00000 -0.00000 -0.00000 2.62105 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63477 -0.00000 -0.00000 -0.00000 -0.00000 2.63477 R44 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R45 2.62002 0.00000 0.00000 0.00001 0.00001 2.62003 R46 2.04525 0.00000 -0.00000 0.00000 0.00000 2.04525 R47 2.61831 0.00000 -0.00000 0.00000 -0.00000 2.61831 R48 2.62919 -0.00000 0.00000 -0.00000 0.00000 2.62919 R49 2.04711 0.00000 -0.00000 0.00000 0.00000 2.04711 R50 2.61670 -0.00000 -0.00000 -0.00000 -0.00000 2.61670 R51 2.04773 -0.00000 0.00000 -0.00000 0.00000 2.04773 A1 1.56220 0.00000 -0.00000 0.00000 0.00000 1.56221 A2 1.87022 -0.00000 -0.00000 -0.00002 -0.00002 1.87019 A3 1.91396 0.00000 -0.00001 0.00001 0.00000 1.91396 A4 2.11010 -0.00000 0.00000 0.00000 0.00000 2.11010 A5 2.25695 -0.00000 0.00000 -0.00000 -0.00000 2.25695 A6 1.79035 -0.00000 0.00001 -0.00001 0.00000 1.79035 A7 1.78701 0.00000 0.00001 0.00000 0.00001 1.78701 A8 1.95473 -0.00000 0.00000 0.00000 0.00001 1.95473 A9 2.00678 0.00000 -0.00001 0.00000 -0.00000 2.00678 A10 2.12409 -0.00000 0.00000 -0.00001 -0.00001 2.12408 A11 2.15230 0.00000 0.00000 0.00000 0.00001 2.15230 A12 1.92666 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A13 2.14308 0.00000 0.00001 -0.00000 0.00001 2.14308 A14 2.21342 0.00000 -0.00001 0.00001 -0.00000 2.21342 A15 1.94488 0.00000 0.00000 0.00001 0.00001 1.94489 A16 1.90355 -0.00000 0.00001 -0.00000 0.00000 1.90355 A17 1.85871 0.00000 -0.00000 0.00001 0.00000 1.85871 A18 1.93201 0.00000 -0.00000 0.00001 0.00000 1.93202 A19 1.91835 -0.00000 -0.00000 -0.00001 -0.00001 1.91834 A20 1.90457 -0.00000 0.00000 -0.00001 -0.00001 1.90456 A21 1.91323 -0.00000 -0.00001 0.00001 -0.00000 1.91323 A22 1.93145 0.00000 0.00001 -0.00000 0.00000 1.93145 A23 1.86668 -0.00000 -0.00001 -0.00001 -0.00002 1.86667 A24 1.92012 -0.00000 -0.00001 0.00000 -0.00000 1.92012 A25 1.90625 0.00000 0.00001 0.00001 0.00002 1.90627 A26 1.92526 -0.00000 0.00000 -0.00000 -0.00000 1.92526 A27 1.93771 -0.00000 0.00000 -0.00001 -0.00000 1.93770 A28 1.92765 0.00000 0.00001 0.00001 0.00002 1.92767 A29 1.88704 -0.00000 -0.00000 -0.00001 -0.00001 1.88703 A30 1.91088 -0.00000 -0.00001 -0.00000 -0.00002 1.91086 A31 1.91011 0.00000 0.00000 0.00000 0.00000 1.91011 A32 1.88964 0.00000 -0.00000 0.00001 0.00001 1.88964 A33 1.91707 -0.00000 -0.00001 -0.00001 -0.00002 1.91705 A34 1.92473 0.00000 0.00000 0.00000 0.00001 1.92474 A35 1.92856 0.00000 0.00001 0.00000 0.00001 1.92857 A36 1.90015 0.00000 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Maximum Force 0.000008 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000802 0.000006 NO RMS Displacement 0.000139 0.000004 NO Predicted change in Energy=-1.705445D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963034 7.943649 6.660933 2 9 0 -2.017655 10.800349 2.891076 3 9 0 2.344024 9.541123 -0.062598 4 8 0 1.107475 8.410697 4.434440 5 7 0 1.136074 11.165424 5.059642 6 7 0 2.178836 10.894611 5.869918 7 7 0 2.712264 12.542512 4.419280 8 7 0 -0.481830 7.355671 6.489837 9 7 0 3.710763 4.229930 12.044737 10 6 0 3.096872 11.744581 5.450650 11 6 0 1.473186 12.143804 4.199571 12 6 0 -0.086439 10.390969 5.135936 13 6 0 -0.045365 9.171877 4.179311 14 6 0 -1.329304 8.305084 4.363556 15 6 0 -1.300456 7.076274 3.444799 16 6 0 -1.461605 7.858319 5.796289 17 6 0 -2.194830 7.254268 8.033336 18 6 0 -0.875547 7.013293 7.768698 19 6 0 2.937338 4.702904 11.324593 20 6 0 0.107876 6.426462 8.697197 21 6 0 -0.142264 6.377032 10.074688 22 6 0 0.780009 5.809888 10.939819 23 6 0 1.975685 5.289785 10.430394 24 6 0 2.241933 5.341803 9.058026 25 6 0 1.310158 5.908023 8.200730 26 6 0 0.057534 9.665816 2.741247 27 6 0 1.171773 9.358378 1.961557 28 6 0 1.260330 9.850258 0.668312 29 6 0 0.278817 10.648006 0.102651 30 6 0 -0.837637 10.960972 0.871623 31 6 0 -0.925916 10.468048 2.162597 32 1 0 4.074851 11.795229 5.907590 33 1 0 0.791744 12.527329 3.452414 34 1 0 0.984183 7.984371 5.301516 35 1 0 -2.195669 8.924009 4.116238 36 1 0 -2.751474 7.048861 8.935543 37 1 0 -1.055837 6.799701 10.478869 38 1 0 0.585467 5.774694 12.005670 39 1 0 3.170894 4.937902 8.671698 40 1 0 1.505633 5.946106 7.135375 41 1 0 1.964138 8.743541 2.368374 42 1 0 0.391172 11.011780 -0.911525 43 1 0 -1.638622 11.580978 0.486613 44 1 0 -0.933377 11.037652 4.900443 45 1 0 -0.173343 10.049980 6.169155 46 1 0 -0.411134 6.478158 3.653724 47 1 0 -2.187068 6.460114 3.608835 48 1 0 -1.279984 7.382792 2.396582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823515 0.000000 3 F 8.713361 5.416095 0.000000 4 O 4.663095 4.225973 4.798986 0.000000 5 N 5.454049 3.844732 5.507707 2.824927 0.000000 6 N 5.981030 5.147128 6.087196 3.062391 1.348050 7 N 7.640914 5.267132 5.406585 4.432547 2.188793 8 N 2.555654 5.213027 7.462979 2.804216 4.379188 9 N 9.344336 12.640201 13.291512 9.064907 10.174558 10 C 7.254953 5.796671 5.984807 4.013124 2.081596 11 C 6.586324 3.962702 5.069358 3.758323 1.345584 12 C 4.073057 2.989412 5.801219 2.416403 1.449185 13 C 4.022411 2.863809 4.882552 1.404822 2.478912 14 C 2.842121 2.977981 5.883194 2.440097 3.839814 15 C 3.722905 3.832716 5.626681 2.925442 5.026484 16 C 1.734699 4.171929 7.186180 2.959717 4.269370 17 C 1.717229 6.248913 9.559029 5.019422 5.935900 18 C 2.539745 6.279920 8.836558 4.123396 5.350307 19 C 8.189417 11.526275 12.386626 8.035567 9.179233 20 C 3.984810 7.573625 9.562189 4.807024 6.061909 21 C 4.697313 8.642170 10.906771 6.124544 7.050781 22 C 6.072246 9.874912 11.722689 7.013658 7.961471 23 C 6.755943 10.156495 11.327507 6.815082 8.004564 24 C 6.293436 9.272059 10.041439 5.664155 7.150144 25 C 4.977441 7.949944 9.085751 4.526521 6.126744 26 C 5.239622 2.369816 3.620100 2.354698 2.964292 27 C 6.417338 3.621566 2.346225 2.649034 3.586756 28 C 7.575188 4.072903 1.343200 4.034776 4.585726 29 C 7.799629 3.615565 2.348952 4.945364 5.057111 30 C 6.865688 2.344448 3.607174 4.793854 4.634312 31 C 5.545942 1.353884 4.062411 3.678130 3.623673 32 H 8.058166 6.870792 6.612103 4.736090 3.122833 33 H 6.738181 3.345189 4.866447 4.243904 2.134604 34 H 4.174949 4.769799 5.748596 0.974051 3.193849 35 H 2.832919 2.247968 6.200992 3.357901 4.124859 36 H 2.453416 7.151764 10.636823 6.083256 6.861612 37 H 4.418445 8.631621 11.410389 6.618939 7.296028 38 H 6.772181 10.728899 12.764074 8.033961 8.809679 39 H 7.120587 9.731645 9.907637 5.854260 7.481274 40 H 4.917749 7.347878 8.089367 3.678015 5.629078 41 H 6.583534 4.512024 2.586517 2.261258 3.714045 42 H 8.832115 4.506320 2.587884 5.988160 6.019412 43 H 7.287418 2.556265 4.508227 5.759954 5.365093 44 H 4.097767 2.295545 6.132922 3.359037 2.079494 45 H 3.529994 3.835407 6.740239 2.708686 2.046902 46 H 4.207513 4.673743 5.548305 2.578837 5.132340 47 H 3.481135 4.402444 6.595667 3.916684 5.940375 48 H 4.618648 3.531059 4.882560 3.302941 5.218958 6 7 8 9 10 6 N 0.000000 7 N 2.259308 0.000000 8 N 4.470743 6.433721 0.000000 9 N 9.213749 11.324469 7.629220 0.000000 10 C 1.319479 1.359537 5.757565 10.016428 0.000000 11 C 2.201927 1.320059 5.656291 11.365860 2.088285 12 C 2.433898 3.602148 3.347002 10.005432 3.473440 13 C 3.282230 4.361569 2.971134 10.019793 4.255439 14 C 4.613223 5.856038 2.478038 10.050358 5.709900 15 C 5.706696 6.850642 3.165513 10.352436 6.719601 16 C 4.741023 6.423317 1.301393 8.886039 6.000185 17 C 6.087810 8.068860 2.308038 7.753320 7.405086 18 C 5.291432 7.393460 1.381202 6.860456 6.598375 19 C 8.286498 10.449568 6.488663 1.157798 9.171362 20 C 5.678621 7.905028 2.466499 5.386239 6.910611 21 C 6.593642 8.839972 3.731513 4.830834 7.790013 22 C 7.315397 9.569706 4.876886 3.508052 8.409484 23 C 7.228644 9.448708 5.082838 2.596130 8.229174 24 C 6.403257 8.578426 4.250899 3.509155 7.398625 25 C 5.572553 7.764130 2.869504 4.832731 6.694826 26 C 3.974725 4.258963 4.436171 11.377604 4.571620 27 C 4.318503 4.307229 5.220207 11.593876 4.644755 28 C 5.384332 4.840052 6.568732 12.923457 5.461877 29 C 6.077192 5.305102 7.225940 13.985113 6.143697 30 C 5.838362 5.262028 6.684993 13.814245 6.087849 31 C 4.854449 4.757349 5.348749 12.572573 5.350108 32 H 2.099382 2.151776 6.388430 9.748378 1.080649 33 H 3.230189 2.150223 6.131393 12.296159 3.149486 34 H 3.196838 4.953913 1.989112 8.185419 4.315655 35 H 5.108323 6.105179 3.321281 10.944469 6.143881 36 H 6.963893 8.968236 3.350655 7.705450 8.270273 37 H 6.962315 9.159535 4.068287 5.637033 8.184120 38 H 8.148609 10.386527 5.836353 3.486444 9.214933 39 H 6.657066 8.724877 4.893721 3.488564 7.530704 40 H 5.151921 7.235033 2.520635 5.648866 6.244410 41 H 4.115095 4.381562 4.989530 10.819214 4.448568 42 H 7.014089 6.012328 8.301170 14.995929 6.952344 43 H 6.635063 5.943117 7.431695 14.705239 6.862459 44 H 3.262853 3.973263 4.035723 10.906606 4.128606 45 H 2.517080 4.195415 2.730806 9.136833 3.752630 46 H 5.578935 6.864261 2.969607 9.615283 6.578014 47 H 6.621056 7.852123 3.465550 10.531979 7.696616 48 H 6.029956 6.830231 4.170435 11.310835 6.892707 11 12 13 14 15 11 C 0.000000 12 C 2.526191 0.000000 13 C 3.337478 1.550162 0.000000 14 C 4.755693 2.547980 1.560057 0.000000 15 C 5.826031 3.914203 2.550748 1.534575 0.000000 16 C 5.433957 2.956596 2.519085 1.506594 2.483359 17 C 7.215238 4.762261 4.811541 3.914158 4.678276 18 C 6.676627 4.354632 4.269940 3.670097 4.345184 19 C 10.405608 8.932905 8.939983 8.923899 9.256509 20 C 7.401398 5.332696 5.288863 4.937119 5.476617 21 C 8.389418 6.364438 6.525029 6.143572 6.766519 22 C 9.275232 7.444602 7.595306 7.343190 7.880825 23 C 9.276488 7.635818 7.630944 7.538004 7.919797 24 C 8.394211 6.804277 6.610829 6.600971 6.860411 25 C 7.410858 5.607161 5.353690 5.237992 5.549684 26 C 3.204872 2.506214 1.524006 2.531166 3.007466 27 C 3.585827 3.567355 2.536659 3.624143 3.676945 28 C 4.216094 4.697427 3.806856 4.769549 4.686309 29 C 4.522023 5.053062 4.347782 5.121587 5.140168 30 C 4.220692 4.367330 3.843093 4.414644 4.682555 31 C 3.565545 3.090535 2.553932 3.112131 3.645333 32 H 3.131692 4.459118 5.181226 6.615894 7.564907 33 H 1.081526 2.858231 3.533863 4.812108 5.838781 34 H 4.330623 2.639198 1.931187 2.516912 3.080847 35 H 4.882061 2.764165 2.165462 1.093080 2.160176 36 H 8.138527 5.719188 5.869579 4.950124 5.679302 37 H 8.624672 6.510290 6.806813 6.303810 7.043755 38 H 10.113792 8.303897 8.555156 8.274728 8.862242 39 H 8.649112 7.269647 6.960776 7.081651 7.203200 40 H 6.857949 5.127305 4.642145 4.613526 4.771978 41 H 3.893084 3.818152 2.738808 3.875533 3.820478 42 H 5.345609 6.097975 5.430692 6.173550 6.109613 43 H 4.877108 5.043967 4.688098 5.085061 5.399776 44 H 2.739770 1.091311 2.188541 2.812817 4.236292 45 H 3.312766 1.091498 2.178743 2.764254 4.187533 46 H 5.995678 4.196721 2.768781 2.164383 1.091919 47 H 6.786071 4.711295 3.502284 2.170087 1.092081 48 H 5.787741 4.240016 2.811269 2.173026 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224394 1.366971 0.000000 19 C 7.737538 6.609159 5.702665 0.000000 20 C 3.595657 2.535434 1.474314 4.228442 0.000000 21 C 4.715884 3.024845 2.502023 3.721413 1.400891 22 C 5.973006 4.402674 3.774263 2.455103 2.421008 23 C 6.315636 5.195986 4.264344 1.438332 2.790111 24 C 5.539673 4.938864 3.764961 2.455424 2.420926 25 C 4.155437 3.758369 2.487083 3.722708 1.400264 26 C 3.861102 6.236579 5.760363 10.324611 6.780065 27 C 4.887742 7.254501 6.588917 10.604579 7.422725 28 C 6.137825 8.539372 7.938880 11.952570 8.804176 29 C 6.574871 8.973971 8.562241 12.974743 9.576892 30 C 5.853899 8.177516 7.947028 12.754546 9.093700 31 C 4.505704 6.812056 6.585305 11.493642 7.752686 32 H 6.794409 8.027953 7.130012 8.996607 7.234808 33 H 5.689551 7.596686 7.198247 11.304708 8.074404 34 H 2.498513 4.254646 3.238607 7.131641 3.837400 35 H 2.120641 4.258133 4.328281 9.804380 5.703441 36 H 3.489111 1.079825 2.209500 6.601034 2.935995 37 H 4.817871 2.735794 2.724547 4.588819 2.160531 38 H 6.862100 5.069381 4.649798 2.672807 3.405715 39 H 6.185213 5.879120 4.636415 2.673505 3.405663 40 H 3.775475 4.026294 2.685145 4.598356 2.150291 41 H 4.926453 7.183784 6.342009 9.873588 6.990605 42 H 7.640148 10.040759 9.640474 14.000267 10.650489 43 H 6.487078 8.716812 8.629878 13.627514 9.850532 44 H 3.345105 5.071516 4.942236 9.817392 6.063218 45 H 2.569441 3.921426 3.503297 8.052708 4.427184 46 H 2.756614 4.792173 4.175532 8.556052 5.070371 47 H 2.695595 4.495215 4.396653 9.427632 5.582054 48 H 3.437604 5.711958 5.399975 10.231178 6.522152 21 22 23 24 25 21 C 0.000000 22 C 1.385890 0.000000 23 C 2.407144 1.399879 0.000000 24 C 2.791003 2.428470 1.398923 0.000000 25 C 2.416861 2.791648 2.407602 1.386999 0.000000 26 C 8.039613 9.088825 9.052730 7.960552 6.745074 27 C 8.742883 9.662010 9.429789 8.224232 7.131015 28 C 10.124745 11.048038 10.798513 9.574811 8.501824 29 C 10.856337 11.878670 11.758068 10.592845 9.439808 30 C 10.304973 11.424493 11.465045 10.395962 9.157572 31 C 8.941572 10.082076 10.177925 9.157543 7.890051 32 H 8.031539 8.485495 8.196527 7.411582 6.896464 33 H 9.085870 10.059095 10.123041 9.228094 8.162749 34 H 5.160968 6.046530 5.877861 4.761981 3.580910 35 H 6.797550 8.069304 8.395019 7.546243 6.170094 36 H 2.925232 4.245415 5.260699 5.278556 4.282325 37 H 1.084725 2.136009 3.387082 3.875506 3.403372 38 H 2.149674 1.084031 2.156232 3.408794 3.875632 39 H 3.875112 3.408968 2.155309 1.084138 2.150647 40 H 3.397178 3.875419 3.392470 2.145671 1.083808 41 H 8.332141 9.136638 8.770674 7.510023 6.517993 42 H 11.935757 12.948561 12.801993 11.617483 10.484563 43 H 11.011418 12.182971 12.309391 11.289603 10.019248 44 H 7.008569 8.169411 8.490051 7.733744 6.499110 45 H 5.361408 6.453409 6.740618 6.028770 4.846017 46 H 6.427386 7.413001 7.282334 6.126708 4.895218 47 H 6.781989 7.935343 8.076623 7.110580 5.798352 48 H 7.826830 8.927738 8.917522 7.806688 6.524715 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403704 1.386460 0.000000 29 C 2.824155 2.432292 1.385548 0.000000 30 C 2.444229 2.791773 2.382538 1.391307 0.000000 31 C 1.394843 2.381613 2.719232 2.393145 1.384696 32 H 5.540665 5.471497 6.257354 7.030172 7.084454 33 H 3.038598 3.522687 3.890695 3.875031 3.430574 34 H 3.200143 3.616409 5.002436 5.883935 5.639427 35 H 2.741861 4.021317 4.968909 5.020371 4.064603 36 H 7.287543 8.328397 9.606742 10.007821 9.164835 37 H 8.326164 9.168079 10.531740 11.147047 10.472009 38 H 10.062260 10.680391 12.066538 12.865655 12.364858 39 H 8.198562 8.280282 9.583093 10.695698 10.638932 40 H 5.936463 6.206727 7.558140 8.548225 8.359091 41 H 2.150526 1.082297 2.147179 3.405994 3.873914 42 H 3.907131 3.405536 2.144867 1.083285 2.166141 43 H 3.410010 3.874756 3.381173 2.166665 1.083613 44 H 2.743350 3.986059 4.912554 4.963874 4.030687 45 H 3.457086 4.471189 5.688109 6.112656 5.416184 46 H 3.348645 3.696578 4.803908 5.520306 5.293167 47 H 4.008425 4.732364 5.659002 5.992691 5.437924 48 H 2.668323 3.178568 3.940622 4.284110 3.914658 31 32 33 34 35 31 C 0.000000 32 H 6.387022 0.000000 33 H 2.975672 4.164451 0.000000 34 H 4.435081 4.943905 4.908633 0.000000 35 H 2.795182 7.125466 4.727496 3.521259 0.000000 36 H 7.803608 8.848459 8.522482 5.294947 5.201038 37 H 9.090327 8.495637 9.251505 5.689474 6.804041 38 H 11.008994 9.252526 10.899487 7.070172 8.938459 39 H 9.472843 7.448514 9.513184 5.041904 8.089577 40 H 7.147651 6.505428 7.575377 2.790963 5.628742 41 H 3.371747 5.127764 4.106909 3.184333 4.515705 42 H 3.388301 7.789969 4.636950 6.936768 6.027348 43 H 2.134358 7.878876 3.949461 6.557285 4.532545 44 H 2.796481 5.164360 2.700364 3.627730 2.583766 45 H 4.098007 4.600159 3.801228 2.521786 3.093878 46 H 4.290417 7.312675 6.170892 2.632642 3.062788 47 H 4.443607 8.541625 6.760835 3.904531 2.515613 48 H 3.114308 7.776313 5.645627 3.731889 2.484159 36 37 38 39 40 36 H 0.000000 37 H 2.306322 0.000000 38 H 4.710027 2.464881 0.000000 39 H 6.292869 4.959579 4.301165 0.000000 40 H 4.751802 4.297523 4.959421 2.479890 0.000000 41 H 8.260547 8.870113 10.178029 7.461303 5.546186 42 H 11.070035 12.230148 13.939826 11.681481 9.573697 43 H 9.652095 11.092585 13.090003 11.586955 9.265213 44 H 5.958017 7.006716 8.971615 8.262829 6.071864 45 H 4.827667 5.469620 7.274529 6.601513 4.538097 46 H 5.805213 6.863064 8.440562 6.354792 4.009859 47 H 5.388784 6.970823 8.869250 7.527116 5.131932 48 H 6.710797 8.106393 9.919701 8.072477 5.681540 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529593 0.000000 44 H 4.479946 5.961046 4.502718 0.000000 45 H 4.552093 7.167968 6.064840 1.778420 0.000000 46 H 3.525054 6.483742 6.129934 4.755632 4.375140 47 H 4.897479 6.913655 6.022650 4.918725 4.847418 48 H 3.518063 5.187088 4.626161 4.443811 4.750879 46 47 48 46 H 0.000000 47 H 1.776593 0.000000 48 H 1.775857 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361374 0.0722598 0.0650453 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9187788659 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000018 -0.000059 0.000070 Rot= 1.000000 0.000002 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39945603. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 637. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 3346 3303. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2140. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2345 1313. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 A.U. after 5 cycles NFock= 5 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 -0.000001539 -0.000003869 -0.000000232 2 9 -0.000000755 -0.000002350 0.000001522 3 9 -0.000000679 0.000003785 0.000002875 4 8 -0.000000492 0.000001749 0.000002685 5 7 -0.000000283 -0.000001015 0.000003529 6 7 -0.000003131 -0.000001843 -0.000000675 7 7 -0.000004627 0.000002122 -0.000000945 8 7 0.000002034 -0.000001818 -0.000001891 9 7 0.000003294 0.000000114 0.000001912 10 6 -0.000006077 0.000004682 0.000004962 11 6 0.000001170 0.000004782 -0.000001021 12 6 -0.000002196 0.000005335 0.000002001 13 6 0.000005006 -0.000005652 -0.000000181 14 6 -0.000002072 -0.000000384 -0.000001264 15 6 0.000001570 -0.000001925 -0.000003067 16 6 0.000001451 -0.000000699 -0.000000972 17 6 0.000001065 -0.000002522 -0.000001338 18 6 -0.000000496 -0.000001727 -0.000000510 19 6 -0.000002683 0.000002635 -0.000002976 20 6 -0.000000345 -0.000000516 -0.000002165 21 6 -0.000000345 -0.000002128 0.000001798 22 6 -0.000002488 0.000000088 0.000000940 23 6 0.000003635 -0.000001167 -0.000000250 24 6 0.000002557 0.000000359 -0.000001228 25 6 0.000002635 0.000000165 -0.000000811 26 6 -0.000001729 0.000002723 0.000000127 27 6 -0.000000738 0.000002719 0.000000458 28 6 0.000005545 0.000001293 -0.000003592 29 6 -0.000002216 0.000001647 0.000003197 30 6 -0.000000720 0.000000727 -0.000000804 31 6 0.000001285 -0.000001529 -0.000001226 32 1 -0.000003576 0.000002767 0.000002606 33 1 -0.000003328 0.000000167 0.000001863 34 1 0.000001063 0.000000740 0.000000474 35 1 0.000000728 -0.000002030 -0.000000989 36 1 -0.000000790 -0.000003589 -0.000001706 37 1 -0.000000097 -0.000003246 -0.000000965 38 1 -0.000000569 -0.000001519 -0.000000793 39 1 0.000002033 0.000001710 -0.000000286 40 1 0.000002046 0.000000241 0.000000065 41 1 0.000000941 0.000002222 0.000000734 42 1 0.000000733 0.000002039 0.000000132 43 1 -0.000000480 -0.000000374 0.000000161 44 1 -0.000002052 -0.000001671 0.000001499 45 1 -0.000002328 -0.000001567 -0.000000787 46 1 0.000002716 -0.000000254 -0.000000540 47 1 0.000003330 -0.000001230 -0.000001544 48 1 0.000001995 -0.000000189 -0.000000779 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006077 RMS 0.000002190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004627 RMS 0.000000985 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -1.73D-09 DEPred=-1.71D-09 R= 1.01D+00 Trust test= 1.01D+00 RLast= 5.41D-04 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00153 0.00267 0.00304 0.00414 0.00729 Eigenvalues --- 0.00976 0.01107 0.01255 0.01476 0.01631 Eigenvalues --- 0.01747 0.01794 0.01871 0.02097 0.02100 Eigenvalues --- 0.02150 0.02157 0.02185 0.02186 0.02205 Eigenvalues --- 0.02208 0.02210 0.02215 0.02220 0.02233 Eigenvalues --- 0.02243 0.02263 0.02266 0.02280 0.02376 Eigenvalues --- 0.02457 0.02476 0.02592 0.02964 0.03826 Eigenvalues --- 0.04526 0.04789 0.04919 0.05460 0.05494 Eigenvalues --- 0.05632 0.05667 0.05882 0.06690 0.06871 Eigenvalues --- 0.07208 0.08366 0.08439 0.09454 0.12709 Eigenvalues --- 0.15544 0.15576 0.15970 0.15995 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16013 Eigenvalues --- 0.16029 0.16117 0.16226 0.16834 0.17351 Eigenvalues --- 0.19062 0.19322 0.20537 0.22002 0.22327 Eigenvalues --- 0.22820 0.23071 0.23426 0.23561 0.24020 Eigenvalues --- 0.24331 0.24636 0.24777 0.24845 0.24973 Eigenvalues --- 0.25005 0.25131 0.25391 0.25969 0.26091 Eigenvalues --- 0.28328 0.29091 0.29415 0.30511 0.30855 Eigenvalues --- 0.33042 0.33170 0.34464 0.34544 0.34608 Eigenvalues --- 0.34669 0.34817 0.35027 0.35210 0.35352 Eigenvalues --- 0.35448 0.35494 0.35544 0.35557 0.35593 Eigenvalues --- 0.35680 0.35814 0.35848 0.36095 0.36625 Eigenvalues --- 0.37991 0.39865 0.40322 0.41973 0.42551 Eigenvalues --- 0.43000 0.43519 0.45804 0.45982 0.46682 Eigenvalues --- 0.46923 0.47119 0.47337 0.47469 0.47704 Eigenvalues --- 0.48020 0.48853 0.49614 0.50336 0.53020 Eigenvalues --- 0.53237 0.53806 0.54288 0.56306 0.60352 Eigenvalues --- 0.64891 0.70943 1.30578 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-7.50491944D-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= 1.53031520D-03 Quartic linear search produced a step of -0.04374. Iteration 1 RMS(Cart)= 0.00009731 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 -0.00000 0.00000 0.00000 3.27811 R2 3.24509 -0.00000 -0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 0.00000 -0.00000 0.00000 0.00000 2.55847 R4 2.53828 -0.00000 0.00000 -0.00001 -0.00001 2.53827 R5 2.65473 -0.00000 0.00000 -0.00001 -0.00001 2.65472 R6 1.84069 0.00000 0.00000 -0.00000 -0.00000 1.84069 R7 2.54745 -0.00000 -0.00000 -0.00000 -0.00000 2.54745 R8 2.54278 0.00000 -0.00000 0.00001 0.00001 2.54279 R9 2.73856 -0.00000 0.00000 -0.00001 -0.00001 2.73856 R10 2.49345 -0.00000 -0.00000 -0.00000 -0.00000 2.49345 R11 2.56915 0.00000 0.00000 0.00000 0.00000 2.56915 R12 2.49455 -0.00000 0.00000 -0.00000 -0.00000 2.49455 R13 2.45928 0.00000 0.00000 -0.00000 -0.00000 2.45928 R14 2.61009 0.00000 -0.00000 0.00000 0.00000 2.61010 R15 2.18792 0.00000 -0.00000 0.00000 0.00000 2.18792 R16 2.04213 -0.00000 -0.00000 -0.00000 -0.00000 2.04213 R17 2.04379 -0.00000 -0.00000 -0.00000 -0.00000 2.04379 R18 2.92938 0.00000 -0.00000 0.00001 0.00001 2.92939 R19 2.06228 -0.00000 0.00000 -0.00000 -0.00000 2.06228 R20 2.06263 -0.00000 -0.00000 -0.00000 -0.00000 2.06263 R21 2.94808 0.00000 0.00000 -0.00001 -0.00001 2.94807 R22 2.87995 0.00000 -0.00000 0.00001 0.00001 2.87996 R23 2.89993 0.00000 -0.00000 0.00000 0.00000 2.89993 R24 2.84705 0.00000 -0.00000 0.00000 0.00000 2.84705 R25 2.06562 -0.00000 0.00000 -0.00000 -0.00000 2.06562 R26 2.06343 0.00000 -0.00000 0.00000 0.00000 2.06343 R27 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R28 2.06416 -0.00000 -0.00000 -0.00000 -0.00000 2.06416 R29 2.58320 0.00000 0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 0.00000 -0.00000 0.00000 0.00000 2.04057 R31 2.78605 -0.00000 0.00000 -0.00000 -0.00000 2.78605 R32 2.71805 -0.00000 0.00000 -0.00001 -0.00001 2.71805 R33 2.64730 0.00000 -0.00000 0.00000 0.00000 2.64730 R34 2.64612 0.00000 -0.00000 0.00000 0.00000 2.64612 R35 2.61895 -0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R37 2.64539 0.00000 -0.00000 0.00001 0.00001 2.64539 R38 2.04852 -0.00000 -0.00000 0.00000 0.00000 2.04852 R39 2.64358 0.00000 -0.00000 0.00000 0.00000 2.64358 R40 2.62105 -0.00000 0.00000 -0.00000 -0.00000 2.62105 R41 2.04872 0.00000 -0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63477 0.00000 0.00000 -0.00000 -0.00000 2.63477 R44 2.63587 -0.00000 -0.00000 -0.00000 -0.00000 2.63587 R45 2.62003 0.00000 -0.00000 0.00001 0.00001 2.62003 R46 2.04525 -0.00000 -0.00000 -0.00000 -0.00000 2.04525 R47 2.61831 0.00000 0.00000 0.00000 0.00000 2.61831 R48 2.62919 -0.00000 -0.00000 0.00000 0.00000 2.62919 R49 2.04711 0.00000 -0.00000 0.00000 0.00000 2.04711 R50 2.61670 -0.00000 0.00000 -0.00000 -0.00000 2.61669 R51 2.04773 -0.00000 -0.00000 -0.00000 -0.00000 2.04773 A1 1.56221 -0.00000 -0.00000 0.00000 0.00000 1.56221 A2 1.87019 0.00000 0.00000 -0.00001 -0.00001 1.87019 A3 1.91396 0.00000 -0.00000 0.00000 0.00000 1.91396 A4 2.11010 -0.00000 -0.00000 -0.00000 -0.00000 2.11010 A5 2.25695 0.00000 0.00000 0.00000 0.00000 2.25695 A6 1.79035 -0.00000 -0.00000 -0.00000 -0.00000 1.79034 A7 1.78701 -0.00000 -0.00000 0.00000 0.00000 1.78701 A8 1.95473 -0.00000 -0.00000 0.00000 0.00000 1.95474 A9 2.00678 0.00000 0.00000 0.00000 0.00000 2.00678 A10 2.12408 -0.00000 0.00000 -0.00001 -0.00001 2.12408 A11 2.15230 -0.00000 -0.00000 0.00001 0.00000 2.15231 A12 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A13 2.14308 -0.00000 -0.00000 0.00000 0.00000 2.14309 A14 2.21342 0.00000 0.00000 0.00000 0.00000 2.21342 A15 1.94489 -0.00000 -0.00000 0.00000 0.00000 1.94489 A16 1.90355 0.00000 -0.00000 0.00001 0.00001 1.90356 A17 1.85871 0.00000 -0.00000 0.00001 0.00001 1.85871 A18 1.93202 0.00000 -0.00000 0.00000 0.00000 1.93202 A19 1.91834 -0.00000 0.00000 -0.00001 -0.00001 1.91833 A20 1.90456 -0.00000 0.00000 -0.00001 -0.00001 1.90455 A21 1.91323 -0.00000 0.00000 0.00000 0.00000 1.91323 A22 1.93145 0.00000 -0.00000 0.00001 0.00001 1.93146 A23 1.86667 0.00000 0.00000 0.00001 0.00002 1.86668 A24 1.92012 0.00000 0.00000 -0.00001 -0.00001 1.92011 A25 1.90627 -0.00000 -0.00000 -0.00000 -0.00000 1.90627 A26 1.92526 -0.00000 0.00000 -0.00001 -0.00001 1.92525 A27 1.93770 -0.00000 0.00000 -0.00000 -0.00000 1.93770 A28 1.92767 -0.00000 -0.00000 0.00001 0.00001 1.92768 A29 1.88703 0.00000 0.00000 -0.00001 -0.00001 1.88702 A30 1.91086 0.00000 0.00000 -0.00000 -0.00000 1.91086 A31 1.91011 -0.00000 -0.00000 -0.00000 -0.00000 1.91011 A32 1.88964 -0.00000 -0.00000 0.00000 0.00000 1.88965 A33 1.91705 -0.00000 0.00000 -0.00001 -0.00001 1.91704 A34 1.92474 -0.00000 -0.00000 0.00000 0.00000 1.92474 A35 1.92857 -0.00000 -0.00000 0.00000 0.00000 1.92857 A36 1.90015 0.00000 -0.00000 0.00000 0.00000 1.90015 A37 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A38 1.89408 0.00000 -0.00000 0.00000 0.00000 1.89409 A39 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Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000548 0.000006 NO RMS Displacement 0.000097 0.000004 NO Predicted change in Energy=-7.547994D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963042 7.943648 6.660947 2 9 0 -2.017614 10.800370 2.891122 3 9 0 2.343961 9.541028 -0.062654 4 8 0 1.107486 8.410695 4.434471 5 7 0 1.136107 11.165436 5.059627 6 7 0 2.178844 10.894663 5.869947 7 7 0 2.712327 12.542466 4.419218 8 7 0 -0.481834 7.355686 6.489852 9 7 0 3.710764 4.229925 12.044732 10 6 0 3.096887 11.744623 5.450674 11 6 0 1.473256 12.143753 4.199494 12 6 0 -0.086408 10.390993 5.135932 13 6 0 -0.045341 9.171881 4.179325 14 6 0 -1.329300 8.305124 4.363576 15 6 0 -1.300499 7.076324 3.444800 16 6 0 -1.461607 7.858339 5.796305 17 6 0 -2.194840 7.254258 8.033346 18 6 0 -0.875555 7.013292 7.768708 19 6 0 2.937338 4.702906 11.324594 20 6 0 0.107871 6.426462 8.697203 21 6 0 -0.142344 6.376873 10.074677 22 6 0 0.779930 5.809732 10.939806 23 6 0 1.975686 5.289788 10.430398 24 6 0 2.242007 5.341964 9.058050 25 6 0 1.310230 5.908181 8.200755 26 6 0 0.057548 9.665802 2.741248 27 6 0 1.171758 9.358330 1.961533 28 6 0 1.260296 9.850194 0.668277 29 6 0 0.278785 10.647962 0.102638 30 6 0 -0.837645 10.960958 0.871633 31 6 0 -0.925901 10.468043 2.162611 32 1 0 4.074848 11.795294 5.907648 33 1 0 0.791841 12.527232 3.452288 34 1 0 0.984170 7.984371 5.301545 35 1 0 -2.195643 8.924083 4.116270 36 1 0 -2.751491 7.048848 8.935547 37 1 0 -1.055981 6.799411 10.478850 38 1 0 0.585327 5.774414 12.005642 39 1 0 3.171029 4.938186 8.671735 40 1 0 1.505767 5.946379 7.135416 41 1 0 1.964119 8.743481 2.368340 42 1 0 0.391126 11.011728 -0.911543 43 1 0 -1.638627 11.580978 0.486642 44 1 0 -0.933348 11.037673 4.900442 45 1 0 -0.173313 10.050008 6.169153 46 1 0 -0.411159 6.478215 3.653675 47 1 0 -2.187095 6.460155 3.608878 48 1 0 -1.280083 7.382854 2.396586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823512 0.000000 3 F 8.713364 5.416094 0.000000 4 O 4.663103 4.225959 4.799027 0.000000 5 N 5.454096 3.844690 5.507756 2.824932 0.000000 6 N 5.981067 5.147091 6.087311 3.062433 1.348050 7 N 7.640961 5.267098 5.406617 4.432526 2.188791 8 N 2.555654 5.212996 7.462987 2.804206 4.379209 9 N 9.344334 12.640160 13.291530 9.064875 10.174570 10 C 7.254992 5.796640 5.984941 4.013161 2.081594 11 C 6.586377 3.962662 5.069341 3.758288 1.345586 12 C 4.073106 2.989368 5.801244 2.416405 1.449181 13 C 4.022435 2.863791 4.882563 1.404819 2.478913 14 C 2.842128 2.977944 5.883181 2.440102 3.839805 15 C 3.722889 3.832666 5.626641 2.925472 5.026485 16 C 1.734702 4.171903 7.186181 2.959717 4.269391 17 C 1.717228 6.248902 9.559040 5.019422 5.935951 18 C 2.539744 6.279897 8.836570 4.123387 5.350346 19 C 8.189414 11.526234 12.386644 8.035537 9.179245 20 C 3.984808 7.573594 9.562203 4.807004 6.061939 21 C 4.697305 8.642188 10.906836 6.124575 7.050922 22 C 6.072238 9.874919 11.722751 7.013678 7.961591 23 C 6.755943 10.156458 11.327525 6.815054 8.004581 24 C 6.293441 9.271978 10.041403 5.664073 7.150051 25 C 4.977448 7.949859 9.085709 4.526430 6.126642 26 C 5.239639 2.369811 3.620100 2.354712 2.964299 27 C 6.417351 3.621562 2.346225 2.649069 3.586793 28 C 7.575196 4.072906 1.343196 4.034814 4.585764 29 C 7.799626 3.615566 2.348952 4.945391 5.057125 30 C 6.865684 2.344451 3.607175 4.793870 4.634306 31 C 5.545948 1.353885 4.062409 3.678137 3.623663 32 H 8.058197 6.870764 6.612276 4.736138 3.122829 33 H 6.738240 3.345145 4.866344 4.243842 2.134607 34 H 4.174939 4.769769 5.748638 0.974051 3.193867 35 H 2.832937 2.247918 6.200971 3.357899 4.124821 36 H 2.453412 7.151753 10.636833 6.083257 6.861667 37 H 4.418432 8.631687 11.410494 6.619013 7.296259 38 H 6.772168 10.728933 12.764166 8.034006 8.809858 39 H 7.120596 9.731531 9.907560 5.854137 7.481101 40 H 4.917769 7.347753 8.089270 3.677850 5.628863 41 H 6.583549 4.512016 2.586522 2.261297 3.714094 42 H 8.832109 4.506325 2.587882 5.988189 6.019426 43 H 7.287406 2.556268 4.508229 5.759965 5.365074 44 H 4.097807 2.295498 6.132945 3.359039 2.079496 45 H 3.530043 3.835358 6.740263 2.708673 2.046902 46 H 4.207527 4.673672 5.548208 2.578837 5.132326 47 H 3.481087 4.402427 6.595635 3.916692 5.940371 48 H 4.618616 3.530996 4.882548 3.303017 5.218974 6 7 8 9 10 6 N 0.000000 7 N 2.259309 0.000000 8 N 4.470777 6.433730 0.000000 9 N 9.213765 11.324473 7.629217 0.000000 10 C 1.319479 1.359537 5.757595 10.016443 0.000000 11 C 2.201930 1.320056 5.656298 11.365865 2.088285 12 C 2.433891 3.602143 3.347021 10.005438 3.473433 13 C 3.282252 4.361551 2.971133 10.019775 4.255458 14 C 4.613235 5.856015 2.478039 10.050355 5.709909 15 C 5.706740 6.850619 3.165532 10.352467 6.719639 16 C 4.741051 6.423328 1.301393 8.886037 6.000210 17 C 6.087852 8.068913 2.308040 7.753320 7.405129 18 C 5.291473 7.393494 1.381203 6.860455 6.598414 19 C 8.286515 10.449572 6.488660 1.157799 9.171378 20 C 5.678655 7.905053 2.466497 5.386239 6.910644 21 C 6.593791 8.840130 3.731527 4.830833 7.790170 22 C 7.315527 9.569845 4.876896 3.508054 8.409624 23 C 7.228666 9.448718 5.082838 2.596128 8.229194 24 C 6.403160 8.578298 4.250886 3.509152 7.398515 25 C 5.572446 7.763996 2.869487 4.832729 6.694710 26 C 3.974765 4.258948 4.436170 11.377590 4.571659 27 C 4.318592 4.307237 5.220213 11.593878 4.644848 28 C 5.384423 4.840070 6.568738 12.923465 5.461982 29 C 6.077248 5.305105 7.225934 13.985109 6.143765 30 C 5.838385 5.262017 6.684981 13.814230 6.087880 31 C 4.854460 4.757332 5.348736 12.572553 5.350125 32 H 2.099379 2.151779 6.388461 9.748393 1.080649 33 H 3.230191 2.150221 6.131389 12.296158 3.149486 34 H 3.196893 4.953914 1.989092 8.185399 4.315704 35 H 5.108298 6.105133 3.321280 10.944463 6.143855 36 H 6.963935 8.968298 3.350659 7.705459 8.270318 37 H 6.962554 9.159801 4.068315 5.637030 8.184374 38 H 8.148803 10.386745 5.836368 3.486450 9.215146 39 H 6.656880 8.724642 4.893702 3.488561 7.530492 40 H 5.151694 7.234769 2.520606 5.648859 6.244169 41 H 4.115208 4.381576 4.989541 10.819220 4.448685 42 H 7.014146 6.012333 8.301165 14.995929 6.952415 43 H 6.635065 5.943098 7.431676 14.705218 6.862469 44 H 3.262841 3.973276 4.035730 10.906608 4.128598 45 H 2.517063 4.195418 2.730825 9.136840 3.752617 46 H 5.578977 6.864209 2.969655 9.615347 6.578042 47 H 6.621081 7.852102 3.465530 10.531966 7.696640 48 H 6.030027 6.830226 4.170464 11.310891 6.892775 11 12 13 14 15 11 C 0.000000 12 C 2.526190 0.000000 13 C 3.337449 1.550167 0.000000 14 C 4.755662 2.547973 1.560053 0.000000 15 C 5.825987 3.914202 2.550747 1.534577 0.000000 16 C 5.433967 2.956620 2.519092 1.506597 2.483360 17 C 7.215296 4.762310 4.811559 3.914165 4.678275 18 C 6.676664 4.354668 4.269946 3.670100 4.345196 19 C 10.405614 8.932912 8.939966 8.923897 9.256540 20 C 7.401424 5.332720 5.288859 4.937119 5.476638 21 C 8.389567 6.364549 6.525079 6.143589 6.766522 22 C 9.275361 7.444692 7.595342 7.343202 7.880834 23 C 9.276499 7.635830 7.630932 7.538004 7.919828 24 C 8.394098 6.804206 6.610763 6.600957 6.860461 25 C 7.410737 5.607080 5.353617 5.237976 5.549736 26 C 3.204833 2.506220 1.524010 2.531154 3.007436 27 C 3.585799 3.567378 2.536670 3.624134 3.676913 28 C 4.216071 4.697447 3.806869 4.769537 4.686268 29 C 4.521989 5.053063 4.347786 5.121564 5.140115 30 C 4.220654 4.367317 3.843092 4.414617 4.682499 31 C 3.565509 3.090521 2.553929 3.112105 3.645283 32 H 3.131692 4.459109 5.181251 6.615910 7.564963 33 H 1.081526 2.858233 3.533813 4.812056 5.838693 34 H 4.330610 2.639203 1.931179 2.516905 3.080871 35 H 4.882010 2.764130 2.165451 1.093079 2.160177 36 H 8.138596 5.719237 5.869597 4.950129 5.679299 37 H 8.624925 6.510476 6.806910 6.303843 7.043744 38 H 10.113992 8.304031 8.555219 8.274748 8.862241 39 H 8.648905 7.269518 6.960672 7.081628 7.203266 40 H 6.857707 5.127138 4.642012 4.613499 4.772060 41 H 3.893061 3.818183 2.738818 3.875530 3.820460 42 H 5.345576 6.097975 5.430697 6.173528 6.109560 43 H 4.877069 5.043942 4.688093 5.085030 5.399717 44 H 2.739796 1.091310 2.188548 2.812797 4.236269 45 H 3.312780 1.091498 2.178738 2.764242 4.187534 46 H 5.995603 4.196710 2.768748 2.164379 1.091920 47 H 6.786036 4.711292 3.502282 2.170090 1.092080 48 H 5.787704 4.240022 2.811293 2.173029 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430411 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737535 6.609157 5.702663 0.000000 20 C 3.595656 2.535434 1.474313 4.228441 0.000000 21 C 4.715895 3.024826 2.502023 3.721411 1.400893 22 C 5.973013 4.402661 3.774261 2.455104 2.421010 23 C 6.315636 5.195988 4.264345 1.438329 2.790113 24 C 5.539665 4.938876 3.764962 2.455423 2.420927 25 C 4.155428 3.758386 2.487086 3.722706 1.400266 26 C 3.861104 6.236593 5.760369 10.324600 6.780063 27 C 4.887746 7.254517 6.588929 10.604582 7.422733 28 C 6.137826 8.539384 7.938891 11.952579 8.804185 29 C 6.574861 8.973972 8.562240 12.974740 9.576890 30 C 5.853884 8.177513 7.947021 12.754532 9.093689 31 C 4.505692 6.812059 6.585299 11.493622 7.752674 32 H 6.794435 8.027987 7.130048 8.996622 7.234838 33 H 5.689552 7.596750 7.198280 11.304709 8.074425 34 H 2.498499 4.254633 3.238590 7.131620 3.837379 35 H 2.120645 4.258144 4.328286 9.804374 5.703440 36 H 3.489114 1.079825 2.209505 6.601042 2.936004 37 H 4.817892 2.735759 2.724549 4.588814 2.160534 38 H 6.862110 5.069359 4.649796 2.672809 3.405716 39 H 6.185200 5.879138 4.636417 2.673505 3.405664 40 H 3.775462 4.026327 2.685154 4.598351 2.150295 41 H 4.926461 7.183802 6.342025 9.873596 6.990618 42 H 7.640137 10.040758 9.640473 14.000267 10.650488 43 H 6.487057 8.716801 8.629863 13.627492 9.850513 44 H 3.345114 5.071556 4.942260 9.817393 6.063233 45 H 2.569461 3.921480 3.503337 8.052715 4.427210 46 H 2.756637 4.792210 4.175580 8.556118 5.070428 47 H 2.695568 4.495172 4.396621 9.427619 5.582029 48 H 3.437605 5.711951 5.399992 10.231231 6.522184 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399882 0.000000 24 C 2.791003 2.428473 1.398924 0.000000 25 C 2.416863 2.791650 2.407602 1.386998 0.000000 26 C 8.039663 9.088864 9.052722 7.960491 6.745009 27 C 8.742943 9.662063 9.429794 8.224183 7.130960 28 C 10.124806 11.048094 10.798523 9.574768 8.501775 29 C 10.856385 11.878713 11.758066 10.592793 9.439751 30 C 10.305012 11.424525 11.465033 10.395901 9.157507 31 C 8.941611 10.082106 10.177909 9.157478 7.889981 32 H 8.031695 8.485638 8.196546 7.411465 6.896344 33 H 9.086014 10.059218 10.123048 9.227980 8.162628 34 H 5.160995 6.046549 5.877841 4.761911 3.580824 35 H 6.797567 8.069315 8.395016 7.546224 6.170075 36 H 2.925203 4.245397 5.260710 5.278588 4.282362 37 H 1.084724 2.136004 3.387080 3.875506 3.403375 38 H 2.149672 1.084031 2.156236 3.408798 3.875634 39 H 3.875113 3.408972 2.155310 1.084138 2.150647 40 H 3.397182 3.875421 3.392468 2.145667 1.083808 41 H 8.332205 9.136696 8.770685 7.509977 6.517942 42 H 11.935807 12.948605 12.801994 11.617433 10.484508 43 H 11.011448 12.182994 12.309372 11.289538 10.019178 44 H 7.008670 8.169492 8.490057 7.733672 6.499031 45 H 5.361529 6.453506 6.740631 6.028696 4.845930 46 H 6.427425 7.413047 7.282401 6.126795 4.895309 47 H 6.781924 7.935287 8.076610 7.110610 5.798387 48 H 7.826847 8.927764 8.917572 7.806757 6.524781 26 27 28 29 30 26 C 0.000000 27 C 1.394259 0.000000 28 C 2.403708 1.386463 0.000000 29 C 2.824154 2.432291 1.385548 0.000000 30 C 2.444229 2.791773 2.382541 1.391307 0.000000 31 C 1.394842 2.381611 2.719233 2.393142 1.384694 32 H 5.540715 5.471613 6.257486 7.030264 7.084501 33 H 3.038510 3.522587 3.890590 3.874924 3.430483 34 H 3.200150 3.616439 5.002470 5.883954 5.639432 35 H 2.741843 4.021300 4.968889 5.020339 4.064565 36 H 7.287557 8.328413 9.606754 10.007821 9.164830 37 H 8.326261 9.168183 10.531844 11.147139 10.472094 38 H 10.062328 10.680472 12.066623 12.865727 12.364919 39 H 8.198462 8.280191 9.583009 10.695608 10.638835 40 H 5.936342 6.206613 7.558036 8.548119 8.358980 41 H 2.150523 1.082297 2.147183 3.405995 3.873914 42 H 3.907131 3.405536 2.144865 1.083286 2.166142 43 H 3.410009 3.874756 3.381177 2.166667 1.083613 44 H 2.743359 3.986081 4.912575 4.963875 4.030675 45 H 3.457085 4.471207 5.688127 6.112654 5.416168 46 H 3.348570 3.696489 4.803811 5.520206 5.293073 47 H 4.008413 4.732342 5.658975 5.992663 5.437899 48 H 2.668315 3.178570 3.940602 4.284063 3.914596 31 32 33 34 35 31 C 0.000000 32 H 6.387049 0.000000 33 H 2.975594 4.164452 0.000000 34 H 4.435076 4.943965 4.908597 0.000000 35 H 2.795146 7.125444 4.727433 3.521242 0.000000 36 H 7.803610 8.848493 8.522560 5.294935 5.201048 37 H 9.090413 8.495889 9.251754 5.689537 6.804078 38 H 11.009051 9.252744 10.899681 7.070212 8.938478 39 H 9.472742 7.448288 9.512979 5.041802 8.089548 40 H 7.147534 6.505182 7.575140 2.790799 5.628712 41 H 3.371743 5.127908 4.106817 3.184374 4.515695 42 H 3.388300 7.790067 4.636846 6.936789 6.027316 43 H 2.134356 7.878898 3.949383 6.557282 4.532501 44 H 2.796471 5.164347 2.700410 3.627728 2.583714 45 H 4.097989 4.600139 3.801252 2.521778 3.093841 46 H 4.290333 7.312727 6.170767 2.632664 3.062784 47 H 4.443587 8.541662 6.760769 3.904520 2.515643 48 H 3.114255 7.776406 5.645529 3.731951 2.484140 36 37 38 39 40 36 H 0.000000 37 H 2.306243 0.000000 38 H 4.709991 2.464874 0.000000 39 H 6.292911 4.959580 4.301170 0.000000 40 H 4.751858 4.297529 4.959423 2.479884 0.000000 41 H 8.260567 8.870219 10.178114 7.461212 5.546069 42 H 11.070033 12.230240 13.939900 11.681394 9.573595 43 H 9.652082 11.092659 13.090054 11.586856 9.265102 44 H 5.958057 7.006892 8.971741 8.262705 6.071710 45 H 4.827722 5.469824 7.274671 6.601383 4.537922 46 H 5.805252 6.863088 8.440596 6.354894 4.009984 47 H 5.388739 6.970726 8.869171 7.527177 5.132023 48 H 6.710784 8.106394 9.919717 8.072564 5.681631 41 42 43 44 45 41 H 0.000000 42 H 4.286826 0.000000 43 H 4.957011 2.529597 0.000000 44 H 4.479974 5.961046 4.502691 0.000000 45 H 4.552120 7.167966 6.064812 1.778416 0.000000 46 H 3.524977 6.483642 6.129843 4.755603 4.375145 47 H 4.897458 6.913627 6.022625 4.918708 4.847408 48 H 3.518090 5.187040 4.626088 4.443785 4.750886 46 47 48 46 H 0.000000 47 H 1.776593 0.000000 48 H 1.775859 1.773047 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361367 0.0722598 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9183620432 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000112 -0.000029 0.000044 Rot= 1.000000 0.000001 -0.000002 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= 39945603. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3072 1614. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2200 1154. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 A.U. after 5 cycles NFock= 5 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 -0.000001361 -0.000003210 -0.000001406 2 9 -0.000000971 -0.000001571 -0.000000797 3 9 0.000001134 0.000003323 0.000001445 4 8 0.000000102 0.000001994 0.000000403 5 7 0.000001328 -0.000001484 0.000000705 6 7 -0.000005044 0.000003660 0.000002472 7 7 -0.000003907 0.000005894 0.000002604 8 7 0.000001650 -0.000001213 -0.000001013 9 7 0.000002342 0.000000876 0.000001228 10 6 -0.000002819 -0.000000925 0.000000619 11 6 -0.000000446 0.000002678 0.000000893 12 6 -0.000004019 0.000001183 0.000001378 13 6 0.000002413 -0.000000441 -0.000001353 14 6 -0.000003717 -0.000003293 -0.000001335 15 6 0.000003491 -0.000001386 -0.000001942 16 6 0.000001544 0.000000378 -0.000001269 17 6 0.000000725 -0.000002524 -0.000002628 18 6 0.000000301 -0.000001927 -0.000000403 19 6 -0.000000613 0.000001141 -0.000001512 20 6 0.000000719 -0.000001328 -0.000001374 21 6 -0.000000212 -0.000001695 0.000000063 22 6 0.000000087 -0.000001202 0.000000488 23 6 0.000001144 0.000000303 -0.000000930 24 6 0.000003172 -0.000000160 0.000000492 25 6 0.000000827 0.000000519 -0.000000394 26 6 -0.000000604 0.000000850 0.000001728 27 6 -0.000000300 0.000002684 0.000000335 28 6 0.000002675 0.000001750 0.000000589 29 6 -0.000001389 0.000001430 0.000001905 30 6 -0.000000837 0.000000787 -0.000000887 31 6 0.000000251 -0.000000554 0.000000797 32 1 -0.000003353 0.000003341 0.000002274 33 1 -0.000003378 0.000000034 0.000001660 34 1 0.000001581 0.000000109 0.000001019 35 1 0.000000115 -0.000002848 -0.000000270 36 1 -0.000000285 -0.000003714 -0.000001900 37 1 -0.000000332 -0.000003044 -0.000001129 38 1 -0.000000333 -0.000001575 -0.000000930 39 1 0.000001673 0.000001843 -0.000000020 40 1 0.000001694 0.000000521 -0.000000099 41 1 0.000001501 0.000001866 0.000000699 42 1 0.000000368 0.000001990 0.000000411 43 1 -0.000000334 -0.000000379 -0.000000179 44 1 -0.000001572 -0.000001410 0.000000927 45 1 -0.000001593 -0.000000947 -0.000000293 46 1 0.000002045 -0.000000471 -0.000000948 47 1 0.000002572 -0.000001575 -0.000001612 48 1 0.000001965 -0.000000278 -0.000000508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005894 RMS 0.000001790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002709 RMS 0.000000593 Search for a local minimum. Step number 17 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -7.13D-10 DEPred=-7.55D-10 R= 9.45D-01 Trust test= 9.45D-01 RLast= 4.12D-04 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00153 0.00237 0.00310 0.00369 0.00724 Eigenvalues --- 0.00972 0.01117 0.01254 0.01432 0.01626 Eigenvalues --- 0.01753 0.01794 0.01870 0.02098 0.02101 Eigenvalues --- 0.02150 0.02157 0.02184 0.02186 0.02202 Eigenvalues --- 0.02208 0.02209 0.02216 0.02223 0.02233 Eigenvalues --- 0.02245 0.02263 0.02266 0.02286 0.02378 Eigenvalues --- 0.02455 0.02489 0.02807 0.03018 0.03973 Eigenvalues --- 0.04540 0.04800 0.05112 0.05489 0.05613 Eigenvalues --- 0.05661 0.05739 0.05960 0.06700 0.06906 Eigenvalues --- 0.07409 0.08419 0.08457 0.09465 0.12693 Eigenvalues --- 0.15498 0.15680 0.15959 0.15979 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16005 0.16006 Eigenvalues --- 0.16023 0.16059 0.16268 0.17038 0.17168 Eigenvalues --- 0.19037 0.19531 0.20700 0.22026 0.22172 Eigenvalues --- 0.22755 0.22984 0.23225 0.23550 0.23993 Eigenvalues --- 0.24474 0.24630 0.24791 0.24863 0.24961 Eigenvalues --- 0.25006 0.25190 0.25478 0.25962 0.26354 Eigenvalues --- 0.28489 0.29182 0.29400 0.30669 0.31948 Eigenvalues --- 0.32899 0.33125 0.34491 0.34598 0.34655 Eigenvalues --- 0.34698 0.34851 0.34916 0.35273 0.35371 Eigenvalues --- 0.35473 0.35493 0.35543 0.35559 0.35594 Eigenvalues --- 0.35693 0.35817 0.35986 0.36123 0.37049 Eigenvalues --- 0.38318 0.39879 0.40058 0.42003 0.42532 Eigenvalues --- 0.43046 0.43553 0.45800 0.46029 0.46669 Eigenvalues --- 0.46820 0.46938 0.47286 0.47458 0.47791 Eigenvalues --- 0.48048 0.49018 0.49766 0.50456 0.52785 Eigenvalues --- 0.53424 0.54042 0.54370 0.56114 0.60249 Eigenvalues --- 0.64981 0.68994 1.29927 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-3.24300392D-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= 1.53475184D-03 Quartic linear search produced a step of -0.10942. Iteration 1 RMS(Cart)= 0.00006232 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 -0.00000 0.00000 0.00000 3.27811 R2 3.24509 -0.00000 0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 -0.00000 -0.00000 0.00000 0.00000 2.55847 R4 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 0.00000 0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 0.00000 0.00000 0.00000 0.00000 1.84069 R7 2.54745 -0.00000 0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 0.00000 -0.00000 0.00000 0.00000 2.54279 R9 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 -0.00000 0.00000 -0.00000 -0.00000 2.49345 R11 2.56915 0.00000 -0.00000 0.00000 0.00000 2.56916 R12 2.49455 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 0.00000 0.00000 0.00000 0.00000 2.45928 R14 2.61010 0.00000 -0.00000 0.00000 0.00000 2.61010 R15 2.18792 0.00000 -0.00000 0.00000 0.00000 2.18792 R16 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 R17 2.04379 -0.00000 0.00000 -0.00000 -0.00000 2.04379 R18 2.92939 0.00000 -0.00000 0.00001 0.00001 2.92940 R19 2.06228 -0.00000 0.00000 -0.00000 -0.00000 2.06228 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.94807 0.00000 0.00000 0.00001 0.00001 2.94808 R22 2.87996 -0.00000 -0.00000 0.00000 0.00000 2.87996 R23 2.89993 0.00000 -0.00000 0.00000 0.00000 2.89993 R24 2.84705 -0.00000 -0.00000 -0.00000 -0.00000 2.84705 R25 2.06562 -0.00000 0.00000 -0.00000 -0.00000 2.06562 R26 2.06343 -0.00000 -0.00000 0.00000 -0.00000 2.06343 R27 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R28 2.06416 -0.00000 0.00000 -0.00000 -0.00000 2.06416 R29 2.58320 0.00000 0.00000 0.00000 0.00000 2.58320 R30 2.04057 -0.00000 -0.00000 0.00000 0.00000 2.04057 R31 2.78605 0.00000 0.00000 0.00000 0.00000 2.78605 R32 2.71805 -0.00000 0.00000 -0.00000 -0.00000 2.71805 R33 2.64730 0.00000 -0.00000 0.00000 0.00000 2.64731 R34 2.64612 0.00000 -0.00000 0.00000 0.00000 2.64612 R35 2.61895 0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R37 2.64539 0.00000 -0.00000 0.00000 0.00000 2.64540 R38 2.04852 -0.00000 -0.00000 -0.00000 -0.00000 2.04852 R39 2.64358 -0.00000 -0.00000 0.00000 0.00000 2.64358 R40 2.62105 0.00000 0.00000 -0.00000 0.00000 2.62105 R41 2.04872 -0.00000 -0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63477 -0.00000 0.00000 -0.00000 -0.00000 2.63477 R44 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R45 2.62003 -0.00000 -0.00000 0.00000 0.00000 2.62004 R46 2.04525 0.00000 0.00000 0.00000 0.00000 2.04525 R47 2.61831 0.00000 -0.00000 0.00000 0.00000 2.61831 R48 2.62919 -0.00000 -0.00000 -0.00000 -0.00000 2.62919 R49 2.04711 0.00000 -0.00000 0.00000 0.00000 2.04712 R50 2.61669 0.00000 0.00000 0.00000 0.00000 2.61669 R51 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 A1 1.56221 -0.00000 -0.00000 -0.00000 -0.00000 1.56221 A2 1.87019 0.00000 0.00000 0.00000 0.00001 1.87019 A3 1.91396 0.00000 -0.00000 -0.00000 -0.00000 1.91396 A4 2.11010 -0.00000 0.00000 -0.00000 -0.00000 2.11010 A5 2.25695 0.00000 -0.00000 0.00000 0.00000 2.25695 A6 1.79034 -0.00000 0.00000 0.00000 0.00000 1.79035 A7 1.78701 -0.00000 -0.00000 -0.00000 -0.00000 1.78701 A8 1.95474 -0.00000 -0.00000 -0.00000 -0.00000 1.95473 A9 2.00678 0.00000 -0.00000 0.00000 0.00000 2.00678 A10 2.12408 -0.00000 0.00000 -0.00000 -0.00000 2.12408 A11 2.15231 -0.00000 -0.00000 0.00000 0.00000 2.15231 A12 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.14309 -0.00000 -0.00000 -0.00001 -0.00001 2.14308 A14 2.21342 0.00000 -0.00000 0.00001 0.00001 2.21342 A15 1.94489 -0.00000 -0.00000 -0.00000 -0.00000 1.94489 A16 1.90356 0.00000 -0.00000 0.00001 0.00001 1.90357 A17 1.85871 0.00000 -0.00000 -0.00000 -0.00000 1.85871 A18 1.93202 0.00000 -0.00000 0.00001 0.00001 1.93203 A19 1.91833 -0.00000 0.00000 -0.00001 -0.00001 1.91832 A20 1.90455 -0.00000 0.00000 -0.00000 -0.00000 1.90455 A21 1.91323 -0.00000 -0.00000 -0.00001 -0.00001 1.91323 A22 1.93146 0.00000 -0.00000 0.00001 0.00001 1.93147 A23 1.86668 0.00000 -0.00000 0.00001 0.00000 1.86668 A24 1.92011 0.00000 0.00000 -0.00000 0.00000 1.92011 A25 1.90627 0.00000 0.00000 -0.00000 -0.00000 1.90626 A26 1.92525 -0.00000 0.00000 -0.00000 -0.00000 1.92524 A27 1.93770 0.00000 0.00000 0.00000 0.00000 1.93770 A28 1.92768 -0.00000 -0.00000 -0.00001 -0.00001 1.92767 A29 1.88702 0.00000 0.00000 0.00000 0.00000 1.88702 A30 1.91086 0.00000 0.00000 0.00001 0.00001 1.91087 A31 1.91011 -0.00000 0.00000 -0.00000 -0.00000 1.91011 A32 1.88965 -0.00000 -0.00000 -0.00000 -0.00000 1.88964 A33 1.91704 0.00000 0.00000 0.00000 0.00000 1.91704 A34 1.92474 -0.00000 -0.00000 -0.00000 -0.00000 1.92474 A35 1.92857 -0.00000 -0.00000 -0.00000 -0.00000 1.92857 A36 1.90015 -0.00000 -0.00000 -0.00000 -0.00000 1.90015 A37 1.89870 0.00000 -0.00000 0.00000 0.00000 1.89871 A38 1.89409 0.00000 -0.00000 0.00000 -0.00000 1.89408 A39 1.98776 0.00000 0.00000 0.00000 0.00000 1.98777 A40 2.13581 -0.00000 -0.00000 -0.00000 -0.00000 2.13581 A41 2.15943 -0.00000 0.00000 -0.00000 -0.00000 2.15943 A42 1.92601 0.00000 0.00000 0.00000 0.00000 1.92601 A43 2.11004 -0.00000 0.00000 -0.00001 -0.00001 2.11004 A44 2.24687 -0.00000 -0.00000 0.00000 0.00000 2.24687 A45 1.99398 -0.00000 -0.00000 -0.00000 -0.00000 1.99398 A46 2.08477 0.00000 0.00000 -0.00000 -0.00000 2.08477 A47 2.20435 0.00000 -0.00000 0.00000 0.00000 2.20435 A48 2.11087 0.00000 0.00000 -0.00000 -0.00000 2.11087 A49 2.09071 0.00000 -0.00000 0.00000 0.00000 2.09071 A50 2.08160 -0.00000 0.00000 -0.00000 -0.00000 2.08160 A51 2.10532 0.00000 -0.00000 0.00000 0.00000 2.10532 A52 2.09789 0.00000 -0.00000 0.00000 0.00000 2.09789 A53 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A54 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A55 2.10323 -0.00000 0.00000 -0.00000 -0.00000 2.10323 A56 2.09327 0.00000 -0.00000 0.00000 0.00000 2.09327 A57 2.09027 -0.00000 0.00000 -0.00000 -0.00000 2.09026 A58 2.09187 -0.00000 -0.00000 -0.00000 -0.00000 2.09187 A59 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A60 2.08712 -0.00000 -0.00000 -0.00000 -0.00000 2.08712 A61 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A62 2.10304 0.00000 0.00000 -0.00000 -0.00000 2.10304 A63 2.10459 0.00000 -0.00000 0.00000 0.00000 2.10460 A64 2.08331 -0.00000 -0.00000 0.00000 0.00000 2.08331 A65 2.09526 -0.00000 0.00000 -0.00000 -0.00000 2.09525 A66 2.10619 -0.00000 -0.00000 0.00000 0.00000 2.10619 A67 2.12969 0.00000 0.00000 0.00000 0.00000 2.12969 A68 2.04686 -0.00000 0.00000 -0.00000 -0.00000 2.04686 A69 2.08798 0.00000 -0.00000 0.00000 0.00000 2.08798 A70 2.09456 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A71 2.10063 -0.00000 -0.00000 -0.00000 -0.00000 2.10063 A72 2.06855 0.00000 -0.00000 0.00000 0.00000 2.06855 A73 2.07361 0.00000 -0.00000 0.00000 0.00000 2.07361 A74 2.14102 -0.00000 0.00000 -0.00000 -0.00000 2.14102 A75 2.06272 0.00000 -0.00000 0.00000 0.00000 2.06273 A76 2.09680 -0.00000 0.00000 -0.00000 -0.00000 2.09680 A77 2.12366 -0.00000 -0.00000 -0.00000 -0.00000 2.12366 A78 2.07873 -0.00000 0.00000 -0.00000 -0.00000 2.07872 A79 2.12409 -0.00000 -0.00000 0.00000 -0.00000 2.12409 A80 2.08037 0.00000 0.00000 0.00000 0.00000 2.08037 A81 2.07886 0.00000 0.00000 -0.00000 -0.00000 2.07886 A82 2.05521 -0.00000 -0.00000 -0.00000 -0.00000 2.05521 A83 2.14905 0.00000 -0.00000 0.00000 0.00000 2.14905 A84 3.14111 -0.00000 -0.00000 0.00000 0.00000 3.14111 A85 3.14240 -0.00000 -0.00000 -0.00000 -0.00000 3.14240 D1 -0.00043 -0.00000 -0.00000 0.00000 0.00000 -0.00043 D2 3.12119 -0.00000 -0.00000 -0.00000 -0.00000 3.12118 D3 0.00725 0.00000 0.00000 -0.00000 -0.00000 0.00725 D4 -3.11190 0.00000 0.00000 -0.00000 -0.00000 -3.11190 D5 1.22212 -0.00000 -0.00000 -0.00001 -0.00001 1.22211 D6 -0.89880 -0.00000 -0.00000 -0.00000 -0.00001 -0.89881 D7 -2.99639 -0.00000 -0.00000 -0.00001 -0.00001 -2.99640 D8 0.00663 -0.00000 -0.00000 -0.00001 -0.00002 0.00661 D9 3.08371 -0.00000 -0.00000 -0.00000 -0.00001 3.08370 D10 -0.00806 -0.00000 0.00000 -0.00001 -0.00001 -0.00807 D11 3.14142 0.00000 0.00000 0.00001 0.00001 3.14143 D12 -3.07809 -0.00000 -0.00000 -0.00002 -0.00002 -3.07811 D13 0.07139 -0.00000 -0.00000 -0.00000 -0.00000 0.07139 D14 -1.57683 0.00000 0.00001 -0.00003 -0.00003 -1.57686 D15 2.56821 -0.00000 0.00001 -0.00005 -0.00004 2.56817 D16 0.51508 -0.00000 0.00001 -0.00005 -0.00004 0.51504 D17 1.48621 0.00000 0.00001 -0.00002 -0.00002 1.48620 D18 -0.65193 0.00000 0.00001 -0.00004 -0.00003 -0.65196 D19 -2.70506 -0.00000 0.00001 -0.00004 -0.00003 -2.70509 D20 -0.00328 0.00000 0.00001 0.00003 0.00004 -0.00325 D21 3.13162 0.00000 0.00000 -0.00000 -0.00000 3.13162 D22 -0.00133 -0.00000 -0.00000 -0.00004 -0.00004 -0.00137 D23 -3.13611 -0.00000 0.00000 -0.00000 -0.00000 -3.13612 D24 0.00556 0.00000 0.00000 0.00003 0.00003 0.00558 D25 3.13886 0.00000 0.00000 0.00001 0.00001 3.13887 D26 -0.00653 0.00000 0.00000 -0.00000 -0.00000 -0.00653 D27 -3.12783 0.00000 0.00000 0.00001 0.00001 -3.12783 D28 0.01247 -0.00000 0.00000 -0.00000 -0.00000 0.01247 D29 3.14082 -0.00000 -0.00000 0.00000 0.00000 3.14082 D30 0.94179 -0.00000 -0.00000 -0.00003 -0.00004 0.94175 D31 3.06951 -0.00000 -0.00000 -0.00003 -0.00003 3.06948 D32 -1.09815 -0.00000 0.00000 -0.00004 -0.00004 -1.09818 D33 3.06349 -0.00000 -0.00000 -0.00002 -0.00002 3.06347 D34 -1.09197 0.00000 -0.00000 -0.00002 -0.00002 -1.09199 D35 1.02355 0.00000 -0.00000 -0.00002 -0.00002 1.02353 D36 -1.11451 -0.00000 -0.00000 -0.00003 -0.00003 -1.11454 D37 1.01321 0.00000 -0.00000 -0.00002 -0.00002 1.01319 D38 3.12873 0.00000 0.00000 -0.00003 -0.00003 3.12871 D39 -1.00647 -0.00000 0.00000 -0.00001 -0.00001 -1.00648 D40 1.11663 0.00000 0.00000 -0.00001 -0.00001 1.11663 D41 -3.10192 -0.00000 0.00000 -0.00001 -0.00001 -3.10194 D42 -3.12332 -0.00000 0.00000 -0.00001 -0.00000 -3.12333 D43 -1.00022 0.00000 0.00000 -0.00001 -0.00000 -1.00022 D44 1.06441 0.00000 0.00000 -0.00001 -0.00001 1.06440 D45 1.05574 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0.00000 -0.00000 0.00002 0.00002 2.35133 D64 -0.81224 -0.00000 -0.00000 0.00001 0.00001 -0.81223 D65 -1.79298 0.00000 -0.00000 0.00002 0.00002 -1.79296 D66 1.32665 0.00000 -0.00000 0.00001 0.00001 1.32666 D67 0.28829 0.00000 -0.00000 0.00002 0.00002 0.28831 D68 -2.87526 0.00000 -0.00000 0.00002 0.00001 -2.87525 D69 -0.01256 0.00000 -0.00000 0.00000 0.00000 -0.01256 D70 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D71 3.10434 0.00000 -0.00000 0.00000 0.00000 3.10434 D72 -0.02294 0.00000 -0.00000 0.00000 0.00000 -0.02294 D73 2.85936 0.00000 -0.00001 0.00008 0.00007 2.85943 D74 -0.28365 0.00000 -0.00001 0.00009 0.00007 -0.28357 D75 -0.29722 0.00000 -0.00002 0.00009 0.00007 -0.29715 D76 2.84296 0.00000 -0.00002 0.00009 0.00007 2.84303 D77 3.12845 0.00000 -0.00000 0.00000 0.00000 3.12845 D78 -0.03201 0.00000 -0.00000 0.00001 0.00001 -0.03200 D79 -0.01174 0.00000 -0.00000 0.00000 0.00000 -0.01174 D80 3.11099 0.00000 -0.00000 0.00001 0.00001 3.11100 D81 -3.13188 -0.00000 -0.00000 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0.00000 3.13807 D100 0.00408 -0.00000 -0.00000 0.00000 0.00000 0.00408 D101 -3.11013 -0.00000 0.00000 -0.00000 -0.00000 -3.11014 D102 0.02546 0.00000 0.00000 -0.00000 -0.00000 0.02546 D103 0.00023 -0.00000 -0.00000 0.00000 0.00000 0.00023 D104 3.13582 0.00000 -0.00000 0.00001 0.00001 3.13583 D105 -0.02049 -0.00000 -0.00000 0.00000 0.00000 -0.02049 D106 3.10837 0.00000 0.00000 0.00000 0.00000 3.10838 D107 -3.13041 -0.00000 0.00000 -0.00000 -0.00000 -3.13041 D108 -0.00154 0.00000 0.00000 -0.00000 -0.00000 -0.00154 D109 3.14065 0.00000 0.00000 0.00000 0.00000 3.14065 D110 0.00121 -0.00000 -0.00000 -0.00000 -0.00000 0.00121 D111 0.00507 -0.00000 -0.00000 -0.00000 -0.00000 0.00507 D112 -3.13436 -0.00000 -0.00000 -0.00000 -0.00000 -3.13436 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D114 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00006 D115 -0.00136 0.00000 0.00000 -0.00000 -0.00000 -0.00136 D116 3.13937 0.00000 0.00000 -0.00000 -0.00000 3.13937 D117 0.00006 -0.00000 -0.00000 0.00000 -0.00000 0.00006 D118 3.14051 -0.00000 -0.00000 -0.00000 -0.00000 3.14050 D119 -3.14065 -0.00000 -0.00000 0.00000 -0.00000 -3.14065 D120 -0.00021 -0.00000 -0.00000 -0.00000 -0.00000 -0.00021 D121 3.13043 0.00000 0.00000 0.00000 0.00000 3.13043 D122 0.00140 -0.00000 -0.00000 0.00000 0.00000 0.00140 D123 -0.01004 0.00000 0.00000 0.00000 0.00000 -0.01004 D124 -3.13907 -0.00000 -0.00000 0.00000 0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000363 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-2.819200D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963056 7.943642 6.660941 2 9 0 -2.017622 10.800380 2.891119 3 9 0 2.343933 9.541002 -0.062672 4 8 0 1.107471 8.410693 4.434467 5 7 0 1.136127 11.165400 5.059648 6 7 0 2.178823 10.894614 5.870016 7 7 0 2.712405 12.542390 4.419291 8 7 0 -0.481841 7.355703 6.489843 9 7 0 3.710801 4.229997 12.044720 10 6 0 3.096911 11.744531 5.450755 11 6 0 1.473337 12.143697 4.199514 12 6 0 -0.086413 10.390993 5.135926 13 6 0 -0.045355 9.171879 4.179317 14 6 0 -1.329321 8.305127 4.363569 15 6 0 -1.300532 7.076329 3.444788 16 6 0 -1.461620 7.858348 5.796299 17 6 0 -2.194844 7.254262 8.033339 18 6 0 -0.875558 7.013305 7.768700 19 6 0 2.937365 4.702965 11.324581 20 6 0 0.107875 6.426484 8.697194 21 6 0 -0.142374 6.376817 10.074660 22 6 0 0.779907 5.809688 10.939787 23 6 0 1.975707 5.289834 10.430386 24 6 0 2.242063 5.342086 9.058048 25 6 0 1.310277 5.908291 8.200754 26 6 0 0.057533 9.665801 2.741240 27 6 0 1.171737 9.358319 1.961520 28 6 0 1.260275 9.850180 0.668263 29 6 0 0.278765 10.647954 0.102628 30 6 0 -0.837659 10.960959 0.871626 31 6 0 -0.925913 10.468046 2.162605 32 1 0 4.074856 11.795181 5.907768 33 1 0 0.791957 12.527182 3.452280 34 1 0 0.984161 7.984376 5.301545 35 1 0 -2.195664 8.924089 4.116271 36 1 0 -2.751495 7.048852 8.935541 37 1 0 -1.056047 6.799281 10.478829 38 1 0 0.585275 5.774309 12.005616 39 1 0 3.171117 4.938378 8.671738 40 1 0 1.505841 5.946547 7.135423 41 1 0 1.964093 8.743462 2.368324 42 1 0 0.391106 11.011718 -0.911554 43 1 0 -1.638637 11.580986 0.486636 44 1 0 -0.933335 11.037692 4.900429 45 1 0 -0.173343 10.050000 6.169141 46 1 0 -0.411191 6.478218 3.653651 47 1 0 -2.187127 6.460162 3.608876 48 1 0 -1.280131 7.382864 2.396575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823521 0.000000 3 F 8.713362 5.416094 0.000000 4 O 4.663102 4.225959 4.799031 0.000000 5 N 5.454096 3.844722 5.507779 2.824904 0.000000 6 N 5.981030 5.147121 6.087390 3.062428 1.348048 7 N 7.640965 5.267168 5.406671 4.432490 2.188793 8 N 2.555656 5.212987 7.462974 2.804191 4.379163 9 N 9.344335 12.640141 13.291502 9.064849 10.174477 10 C 7.254965 5.796689 5.985015 4.013127 2.081594 11 C 6.586400 3.962725 5.069339 3.758242 1.345588 12 C 4.073116 2.989368 5.801249 2.416401 1.449182 13 C 4.022438 2.863792 4.882563 1.404818 2.478913 14 C 2.842127 2.977944 5.883179 2.440108 3.839807 15 C 3.722883 3.832665 5.626635 2.925486 5.026488 16 C 1.734703 4.171901 7.186174 2.959712 4.269371 17 C 1.717227 6.248902 9.559031 5.019412 5.935924 18 C 2.539745 6.279892 8.836558 4.123373 5.350301 19 C 8.189414 11.526216 12.386618 8.035511 9.179156 20 C 3.984810 7.573586 9.562187 4.806986 6.061878 21 C 4.697304 8.642206 10.906846 6.124585 7.050917 22 C 6.072237 9.874929 11.722755 7.013681 7.961568 23 C 6.755945 10.156443 11.327502 6.815031 8.004498 24 C 6.293448 9.271941 10.041355 5.664022 7.149914 25 C 4.977455 7.949822 9.085662 4.526375 6.126506 26 C 5.239642 2.369810 3.620100 2.354715 2.964317 27 C 6.417351 3.621561 2.346225 2.649074 3.586810 28 C 7.575197 4.072908 1.343195 4.034819 4.585792 29 C 7.799627 3.615565 2.348953 4.945393 5.057160 30 C 6.865689 2.344451 3.607176 4.793874 4.634346 31 C 5.545953 1.353886 4.062408 3.678140 3.623696 32 H 8.058153 6.870814 6.612381 4.736111 3.122829 33 H 6.738283 3.345217 4.866291 4.243786 2.134604 34 H 4.174943 4.769773 5.748642 0.974051 3.193825 35 H 2.832934 2.247924 6.200975 3.357905 4.124835 36 H 2.453408 7.151752 10.636824 6.083247 6.861640 37 H 4.418429 8.631730 11.410528 6.619046 7.296310 38 H 6.772164 10.728957 12.764185 8.034022 8.809867 39 H 7.120603 9.731476 9.907487 5.854064 7.480920 40 H 4.917781 7.347694 8.089196 3.677755 5.628673 41 H 6.583546 4.512015 2.586521 2.261301 3.714100 42 H 8.832111 4.506324 2.587883 5.988192 6.019463 43 H 7.287414 2.556270 4.508230 5.759969 5.365116 44 H 4.097843 2.295501 6.132939 3.359038 2.079503 45 H 3.530030 3.835344 6.740271 2.708673 2.046901 46 H 4.207527 4.673667 5.548190 2.578850 5.132319 47 H 3.481075 4.402431 6.595631 3.916701 5.940372 48 H 4.618607 3.530989 4.882550 3.303041 5.218988 6 7 8 9 10 6 N 0.000000 7 N 2.259310 0.000000 8 N 4.470706 6.433671 0.000000 9 N 9.213634 11.324303 7.629216 0.000000 10 C 1.319479 1.359538 5.757515 10.016259 0.000000 11 C 2.201929 1.320056 5.656254 11.365744 2.088284 12 C 2.433889 3.602146 3.347005 10.005405 3.473433 13 C 3.282263 4.361556 2.971119 10.019754 4.255459 14 C 4.613231 5.856027 2.478038 10.050353 5.709904 15 C 5.706745 6.850631 3.165543 10.352482 6.719637 16 C 4.741009 6.423308 1.301393 8.886035 6.000168 17 C 6.087782 8.068874 2.308040 7.753321 7.405060 18 C 5.291390 7.393430 1.381204 6.860454 6.598324 19 C 8.286386 10.449413 6.488658 1.157800 9.171201 20 C 5.678551 7.904957 2.466497 5.386238 6.910523 21 C 6.593745 8.840094 3.731537 4.830831 7.790110 22 C 7.315464 9.569781 4.876902 3.508053 8.409538 23 C 7.228541 9.448575 5.082837 2.596127 8.229030 24 C 6.402977 8.578092 4.250880 3.509151 7.398285 25 C 5.572265 7.763807 2.869478 4.832727 6.694494 26 C 3.974807 4.258986 4.436158 11.377568 4.571697 27 C 4.318653 4.307273 5.220201 11.593854 4.644897 28 C 5.384497 4.840133 6.568727 12.923440 5.462054 29 C 6.077320 5.305192 7.225922 13.985084 6.143850 30 C 5.838447 5.262110 6.684971 13.814208 6.087960 31 C 4.854507 4.757404 5.348726 12.572532 5.350183 32 H 2.099378 2.151780 6.388369 9.748165 1.080648 33 H 3.230189 2.150223 6.131357 12.296053 3.149486 34 H 3.196852 4.953856 1.989081 8.185373 4.315639 35 H 5.108299 6.105167 3.321275 10.944456 6.143866 36 H 6.963861 8.968259 3.350660 7.705466 8.270247 37 H 6.962564 9.159833 4.068332 5.637026 8.184381 38 H 8.148773 10.386719 5.836377 3.486450 9.215100 39 H 6.656654 8.724375 4.893692 3.488563 7.530202 40 H 5.151459 7.234523 2.520590 5.648856 6.243895 41 H 4.115266 4.381585 4.989527 10.819195 4.448716 42 H 7.014224 6.012428 8.301154 14.995904 6.952509 43 H 6.635125 5.943201 7.431668 14.705197 6.862554 44 H 3.262835 3.973290 4.035732 10.906585 4.128603 45 H 2.517048 4.195417 2.730798 9.136817 3.752609 46 H 5.578979 6.864200 2.969673 9.615370 6.578025 47 H 6.621075 7.852113 3.465540 10.531982 7.696631 48 H 6.030053 6.830259 4.170473 11.310909 6.892797 11 12 13 14 15 11 C 0.000000 12 C 2.526194 0.000000 13 C 3.337444 1.550170 0.000000 14 C 4.755673 2.547978 1.560057 0.000000 15 C 5.825991 3.914209 2.550751 1.534578 0.000000 16 C 5.433958 2.956616 2.519087 1.506595 2.483365 17 C 7.215284 4.762306 4.811553 3.914161 4.678274 18 C 6.676624 4.354656 4.269936 3.670099 4.345203 19 C 10.405501 8.932880 8.939945 8.923894 9.256553 20 C 7.401360 5.332702 5.288845 4.937118 5.476648 21 C 8.389562 6.364576 6.525094 6.143597 6.766524 22 C 9.275332 7.444707 7.595350 7.343208 7.880838 23 C 9.276399 7.635802 7.630913 7.538002 7.919841 24 C 8.393938 6.804138 6.610719 6.600949 6.860486 25 C 7.410587 5.607008 5.353570 5.237967 5.549761 26 C 3.204845 2.506221 1.524011 2.531155 3.007438 27 C 3.585793 3.567381 2.536670 3.624133 3.676912 28 C 4.216083 4.697453 3.806870 4.769537 4.686265 29 C 4.522027 5.053066 4.347786 5.121562 5.140109 30 C 4.220712 4.367320 3.843094 4.414617 4.682496 31 C 3.565558 3.090524 2.553930 3.112105 3.645282 32 H 3.131692 4.459108 5.181254 6.615902 7.564961 33 H 1.081526 2.858233 3.533798 4.812069 5.838695 34 H 4.330556 2.639198 1.931182 2.516919 3.080896 35 H 4.882046 2.764135 2.165457 1.093078 2.160177 36 H 8.138586 5.719234 5.869591 4.950124 5.679296 37 H 8.624985 6.510545 6.806951 6.303861 7.043739 38 H 10.113999 8.304070 8.555240 8.274757 8.862240 39 H 8.648691 7.269420 6.960608 7.081614 7.203296 40 H 6.857498 5.127023 4.641933 4.613483 4.772099 41 H 3.893032 3.818187 2.738817 3.875528 3.820456 42 H 5.345617 6.097978 5.430697 6.173526 6.109553 43 H 4.877140 5.043945 4.688095 5.085031 5.399714 44 H 2.739817 1.091309 2.188555 2.812816 4.236286 45 H 3.312786 1.091497 2.178734 2.764228 4.187526 46 H 5.995587 4.196717 2.768749 2.164381 1.091920 47 H 6.786046 4.711296 3.502285 2.170090 1.092079 48 H 5.787720 4.240029 2.811301 2.173028 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430409 0.000000 18 C 2.224395 1.366971 0.000000 19 C 7.737533 6.609158 5.702662 0.000000 20 C 3.595655 2.535435 1.474313 4.228440 0.000000 21 C 4.715900 3.024820 2.502024 3.721409 1.400894 22 C 5.973016 4.402656 3.774262 2.455103 2.421010 23 C 6.315635 5.195990 4.264345 1.438328 2.790113 24 C 5.539661 4.938886 3.764964 2.455422 2.420929 25 C 4.155423 3.758396 2.487087 3.722704 1.400267 26 C 3.861100 6.236588 5.760360 10.324578 6.780051 27 C 4.887740 7.254509 6.588918 10.604560 7.422719 28 C 6.137822 8.539378 7.938882 11.952555 8.804172 29 C 6.574855 8.973965 8.562230 12.974717 9.576877 30 C 5.853881 8.177511 7.947014 12.754512 9.093679 31 C 4.505689 6.812056 6.585292 11.493602 7.752664 32 H 6.794383 8.027897 7.129937 8.996404 7.234690 33 H 5.689555 7.596759 7.198258 11.304613 8.074379 34 H 2.498501 4.254625 3.238578 7.131594 3.837360 35 H 2.120641 4.258138 4.328281 9.804367 5.703435 36 H 3.489112 1.079825 2.209507 6.601048 2.936009 37 H 4.817904 2.735743 2.724552 4.588810 2.160536 38 H 6.862115 5.069350 4.649796 2.672810 3.405716 39 H 6.185194 5.879150 4.636418 2.673507 3.405666 40 H 3.775455 4.026343 2.685158 4.598348 2.150297 41 H 4.926453 7.183792 6.342012 9.873572 6.990602 42 H 7.640132 10.040752 9.640464 14.000243 10.650475 43 H 6.487055 8.716802 8.629859 13.627474 9.850505 44 H 3.345130 5.071574 4.942267 9.817373 6.063231 45 H 2.569437 3.921460 3.503314 8.052692 4.427189 46 H 2.756647 4.792216 4.175594 8.556140 5.070447 47 H 2.695571 4.495167 4.396625 9.427633 5.582037 48 H 3.437607 5.711947 5.399998 10.231248 6.522194 21 22 23 24 25 21 C 0.000000 22 C 1.385887 0.000000 23 C 2.407144 1.399884 0.000000 24 C 2.791005 2.428476 1.398924 0.000000 25 C 2.416865 2.791651 2.407601 1.386998 0.000000 26 C 8.039678 9.088872 9.052704 7.960448 6.744964 27 C 8.742956 9.662070 9.429774 8.224137 7.130914 28 C 10.124820 11.048101 10.798503 9.574722 8.501730 29 C 10.856398 11.878719 11.758046 10.592748 9.439707 30 C 10.305028 11.424534 11.465016 10.395861 9.157467 31 C 8.941627 10.082115 10.177892 9.157438 7.889941 32 H 8.031605 8.485519 8.196344 7.411196 6.896098 33 H 9.086026 10.059206 10.122965 9.227840 8.162498 34 H 5.161003 6.046549 5.877817 4.761861 3.580767 35 H 6.797572 8.069318 8.395010 7.546212 6.170062 36 H 2.925190 4.245390 5.260717 5.278606 4.282381 37 H 1.084724 2.136002 3.387080 3.875508 3.403377 38 H 2.149670 1.084031 2.156239 3.408800 3.875635 39 H 3.875116 3.408975 2.155312 1.084138 2.150646 40 H 3.397184 3.875422 3.392466 2.145665 1.083807 41 H 8.332216 9.136701 8.770663 7.509928 6.517892 42 H 11.935820 12.948612 12.801973 11.617389 10.484465 43 H 11.011466 12.183005 12.309356 11.289500 10.019141 44 H 7.008711 8.169521 8.490043 7.733619 6.498977 45 H 5.361558 6.453526 6.740609 6.028633 4.845858 46 H 6.427434 7.413058 7.282423 6.126831 4.895347 47 H 6.781911 7.935280 8.076624 7.110646 5.798426 48 H 7.826851 8.927772 8.917588 7.806782 6.524805 26 27 28 29 30 26 C 0.000000 27 C 1.394259 0.000000 28 C 2.403709 1.386463 0.000000 29 C 2.824153 2.432290 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391307 0.000000 31 C 1.394842 2.381610 2.719234 2.393140 1.384694 32 H 5.540762 5.471679 6.257580 7.030368 7.084593 33 H 3.038496 3.522540 3.890555 3.874924 3.430521 34 H 3.200155 3.616445 5.002476 5.883958 5.639438 35 H 2.741850 4.021305 4.968895 5.020342 4.064571 36 H 7.287552 8.328406 9.606749 10.007815 9.164828 37 H 8.326300 9.168220 10.531882 11.147177 10.472135 38 H 10.062349 10.680493 12.066645 12.865748 12.364943 39 H 8.198398 8.280122 9.582939 10.695540 10.638774 40 H 5.936269 6.206536 7.557964 8.548049 8.358916 41 H 2.150523 1.082298 2.147183 3.405994 3.873915 42 H 3.907130 3.405535 2.144865 1.083287 2.166142 43 H 3.410010 3.874756 3.381179 2.166666 1.083613 44 H 2.743356 3.986077 4.912570 4.963867 4.030670 45 H 3.457082 4.471212 5.688133 6.112653 5.416164 46 H 3.348564 3.696478 4.803797 5.520190 5.293062 47 H 4.008418 4.732342 5.658976 5.992662 5.437902 48 H 2.668322 3.178578 3.940606 4.284059 3.914590 31 32 33 34 35 31 C 0.000000 32 H 6.387114 0.000000 33 H 2.975631 4.164453 0.000000 34 H 4.435082 4.943899 4.908544 0.000000 35 H 2.795153 7.125451 4.727477 3.521253 0.000000 36 H 7.803608 8.848396 8.522575 5.294928 5.201040 37 H 9.090454 8.495869 9.251830 5.689567 6.804093 38 H 11.009075 9.252666 10.899704 7.070224 8.938484 39 H 9.472681 7.447954 9.512785 5.041733 8.089530 40 H 7.147469 6.504883 7.574954 2.790700 5.628692 41 H 3.371743 5.127960 4.106751 3.184378 4.515697 42 H 3.388299 7.790185 4.636848 6.936794 6.027321 43 H 2.134358 7.878995 3.949446 6.557288 4.532508 44 H 2.796468 5.164348 2.700434 3.627730 2.583737 45 H 4.097982 4.600127 3.801258 2.521774 3.093822 46 H 4.290325 7.312712 6.170744 2.632694 3.062784 47 H 4.443591 8.541649 6.760783 3.904539 2.515643 48 H 3.114252 7.776433 5.645535 3.731982 2.484135 36 37 38 39 40 36 H 0.000000 37 H 2.306202 0.000000 38 H 4.709974 2.464870 0.000000 39 H 6.292934 4.959582 4.301174 0.000000 40 H 4.751885 4.297533 4.959423 2.479881 0.000000 41 H 8.260557 8.870252 10.178133 7.461138 5.545986 42 H 11.070028 12.230278 13.939922 11.681327 9.573528 43 H 9.652082 11.092702 13.090080 11.586797 9.265043 44 H 5.958076 7.006977 8.971792 8.262622 6.071617 45 H 4.827703 5.469895 7.274715 6.601294 4.537807 46 H 5.805257 6.863088 8.440602 6.354937 4.010041 47 H 5.388731 6.970695 8.869151 7.527228 5.132090 48 H 6.710778 8.106393 9.919720 8.072595 5.681666 41 42 43 44 45 41 H 0.000000 42 H 4.286826 0.000000 43 H 4.957011 2.529596 0.000000 44 H 4.479971 5.961038 4.502688 0.000000 45 H 4.552130 7.167967 6.064806 1.778413 0.000000 46 H 3.524964 6.483625 6.129833 4.755618 4.375145 47 H 4.897454 6.913627 6.022629 4.918728 4.847393 48 H 3.518099 5.187035 4.626081 4.443796 4.750879 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361358 0.0722605 0.0650454 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9198691220 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000032 -0.000013 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3228 384. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 2767 371. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 A.U. after 4 cycles NFock= 4 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 -0.000000223 -0.000003039 -0.000001774 2 9 -0.000000856 -0.000001662 -0.000000811 3 9 0.000001871 0.000003295 0.000000818 4 8 0.000000251 0.000001215 -0.000000925 5 7 0.000000360 0.000000345 0.000000183 6 7 -0.000002831 0.000000638 0.000000253 7 7 -0.000002016 0.000001494 -0.000000364 8 7 0.000000278 -0.000001058 0.000000020 9 7 0.000001437 0.000001270 0.000000469 10 6 -0.000004840 0.000003544 0.000004501 11 6 -0.000003196 0.000003329 0.000003275 12 6 -0.000003517 -0.000000736 0.000001075 13 6 0.000000897 0.000001377 -0.000001071 14 6 -0.000001260 -0.000002890 -0.000001123 15 6 0.000003431 -0.000000606 -0.000001100 16 6 0.000000945 -0.000001108 -0.000001565 17 6 0.000000509 -0.000003070 -0.000002206 18 6 0.000000556 -0.000002112 -0.000000225 19 6 0.000000970 0.000000456 -0.000000223 20 6 0.000001114 -0.000001354 -0.000000933 21 6 0.000000036 -0.000001730 -0.000001205 22 6 0.000001219 -0.000001626 -0.000000314 23 6 0.000000224 0.000000642 -0.000000854 24 6 0.000002321 0.000000065 0.000001094 25 6 0.000000079 0.000000722 -0.000000127 26 6 -0.000000228 0.000000275 0.000001549 27 6 0.000000619 0.000002216 0.000000070 28 6 0.000000552 0.000002114 0.000001919 29 6 -0.000000096 0.000001291 0.000000695 30 6 -0.000000396 0.000000435 -0.000000328 31 6 -0.000000386 -0.000000005 0.000001252 32 1 -0.000003167 0.000003369 0.000002178 33 1 -0.000003101 0.000000437 0.000001404 34 1 0.000000828 0.000000451 0.000000694 35 1 0.000000038 -0.000002118 -0.000000808 36 1 -0.000000023 -0.000003732 -0.000001857 37 1 -0.000000475 -0.000002795 -0.000001175 38 1 -0.000000087 -0.000001646 -0.000000888 39 1 0.000001662 0.000001804 0.000000205 40 1 0.000001556 0.000000604 -0.000000229 41 1 0.000001354 0.000002139 0.000000664 42 1 0.000000251 0.000001915 0.000000701 43 1 -0.000000511 -0.000000399 -0.000000108 44 1 -0.000001608 -0.000000868 0.000000244 45 1 -0.000001235 -0.000000363 0.000000216 46 1 0.000002230 -0.000000338 -0.000000973 47 1 0.000002296 -0.000001809 -0.000001621 48 1 0.000002169 -0.000000381 -0.000000673 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004840 RMS 0.000001613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001676 RMS 0.000000374 Search for a local minimum. Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -2.11D-10 DEPred=-2.82D-10 R= 7.50D-01 Trust test= 7.50D-01 RLast= 2.07D-04 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00157 0.00244 0.00315 0.00340 0.00723 Eigenvalues --- 0.00971 0.01108 0.01253 0.01351 0.01625 Eigenvalues --- 0.01728 0.01794 0.01869 0.02092 0.02100 Eigenvalues --- 0.02150 0.02156 0.02184 0.02186 0.02202 Eigenvalues --- 0.02208 0.02210 0.02216 0.02222 0.02233 Eigenvalues --- 0.02244 0.02265 0.02267 0.02287 0.02380 Eigenvalues --- 0.02453 0.02490 0.02874 0.03587 0.04521 Eigenvalues --- 0.04721 0.04886 0.05204 0.05534 0.05585 Eigenvalues --- 0.05666 0.05894 0.06425 0.06688 0.06919 Eigenvalues --- 0.07422 0.08407 0.08454 0.09566 0.12716 Eigenvalues --- 0.15138 0.15652 0.15699 0.15972 0.15996 Eigenvalues --- 0.15999 0.16000 0.16001 0.16005 0.16006 Eigenvalues --- 0.16022 0.16065 0.16196 0.16813 0.17224 Eigenvalues --- 0.18962 0.19387 0.20637 0.21988 0.22079 Eigenvalues --- 0.22660 0.22905 0.23229 0.23564 0.23949 Eigenvalues --- 0.24392 0.24648 0.24832 0.24875 0.25003 Eigenvalues --- 0.25012 0.25153 0.25430 0.25952 0.26197 Eigenvalues --- 0.28703 0.29231 0.29398 0.30627 0.31931 Eigenvalues --- 0.33091 0.33181 0.34432 0.34595 0.34599 Eigenvalues --- 0.34649 0.34754 0.34952 0.35290 0.35388 Eigenvalues --- 0.35474 0.35494 0.35545 0.35564 0.35597 Eigenvalues --- 0.35674 0.35797 0.35967 0.36149 0.36596 Eigenvalues --- 0.38505 0.39858 0.40460 0.41978 0.42536 Eigenvalues --- 0.43142 0.43580 0.45804 0.45974 0.46623 Eigenvalues --- 0.46800 0.46938 0.47297 0.47659 0.47787 Eigenvalues --- 0.48025 0.48907 0.50071 0.51661 0.52451 Eigenvalues --- 0.53552 0.53870 0.54994 0.56067 0.60160 Eigenvalues --- 0.65019 0.68384 1.29991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.47363032D-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= 1.56569520D-03 Quartic linear search produced a step of -0.20960. Iteration 1 RMS(Cart)= 0.00001508 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 -0.00000 -0.00000 0.00000 0.00000 3.27811 R2 3.24509 0.00000 0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 -0.00000 -0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 0.00000 0.00000 -0.00000 0.00000 2.53827 R5 2.65472 -0.00000 0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 0.00000 -0.00000 0.00000 0.00000 1.84069 R7 2.54744 -0.00000 0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 -0.00000 -0.00000 0.00000 0.00000 2.54279 R9 2.73856 0.00000 -0.00000 0.00000 0.00000 2.73856 R10 2.49345 -0.00000 0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 0.00000 -0.00000 0.00000 0.00000 2.56916 R12 2.49454 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 0.00000 -0.00000 0.00000 0.00000 2.45928 R14 2.61010 0.00000 -0.00000 0.00000 0.00000 2.61010 R15 2.18792 0.00000 -0.00000 0.00000 0.00000 2.18792 R16 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 R17 2.04379 -0.00000 0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 0.00000 -0.00000 0.00000 0.00000 2.92940 R19 2.06228 -0.00000 0.00000 -0.00000 -0.00000 2.06227 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.94808 0.00000 -0.00000 0.00001 0.00001 2.94809 R22 2.87996 -0.00000 -0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 -0.00000 -0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 -0.00000 0.00000 -0.00000 -0.00000 2.84705 R25 2.06562 -0.00000 0.00000 -0.00000 -0.00000 2.06562 R26 2.06343 -0.00000 0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R28 2.06416 -0.00000 0.00000 -0.00000 -0.00000 2.06416 R29 2.58320 -0.00000 -0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 -0.00000 -0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 0.00000 -0.00000 0.00000 0.00000 2.78605 R32 2.71805 0.00000 0.00000 -0.00000 -0.00000 2.71805 R33 2.64731 -0.00000 -0.00000 0.00000 0.00000 2.64731 R34 2.64612 -0.00000 -0.00000 -0.00000 -0.00000 2.64612 R35 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R37 2.64540 -0.00000 -0.00000 0.00000 -0.00000 2.64540 R38 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 R39 2.64358 -0.00000 -0.00000 -0.00000 -0.00000 2.64358 R40 2.62105 0.00000 -0.00000 0.00000 0.00000 2.62105 R41 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63477 0.00000 0.00000 0.00000 0.00000 2.63477 R44 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R45 2.62004 -0.00000 -0.00000 -0.00000 -0.00000 2.62003 R46 2.04525 0.00000 -0.00000 0.00000 0.00000 2.04525 R47 2.61831 0.00000 -0.00000 0.00000 0.00000 2.61831 R48 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R49 2.04712 0.00000 -0.00000 0.00000 0.00000 2.04712 R50 2.61669 0.00000 -0.00000 0.00000 0.00000 2.61669 R51 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 A1 1.56221 -0.00000 0.00000 -0.00000 -0.00000 1.56220 A2 1.87019 0.00000 -0.00000 0.00000 0.00000 1.87019 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11010 -0.00000 0.00000 -0.00000 -0.00000 2.11010 A5 2.25695 -0.00000 -0.00000 0.00000 0.00000 2.25696 A6 1.79035 -0.00000 -0.00000 -0.00000 -0.00000 1.79034 A7 1.78701 -0.00000 0.00000 -0.00000 -0.00000 1.78701 A8 1.95473 0.00000 0.00000 -0.00000 -0.00000 1.95473 A9 2.00678 0.00000 -0.00000 0.00000 0.00000 2.00678 A10 2.12408 -0.00000 0.00000 0.00000 0.00000 2.12408 A11 2.15231 -0.00000 -0.00000 -0.00000 -0.00000 2.15231 A12 1.92665 0.00000 -0.00000 0.00000 0.00000 1.92665 A13 2.14308 -0.00000 0.00000 -0.00001 -0.00000 2.14307 A14 2.21342 0.00000 -0.00000 0.00001 0.00000 2.21343 A15 1.94489 -0.00000 0.00000 -0.00001 -0.00000 1.94488 A16 1.90357 -0.00000 -0.00000 0.00000 0.00000 1.90357 A17 1.85871 -0.00000 0.00000 -0.00000 -0.00000 1.85871 A18 1.93203 0.00000 -0.00000 0.00001 0.00000 1.93203 A19 1.91832 0.00000 0.00000 -0.00000 0.00000 1.91832 A20 1.90455 -0.00000 0.00000 0.00000 0.00000 1.90455 A21 1.91323 0.00000 0.00000 -0.00000 -0.00000 1.91323 A22 1.93147 -0.00000 -0.00000 0.00000 -0.00000 1.93147 A23 1.86668 -0.00000 -0.00000 -0.00000 -0.00000 1.86668 A24 1.92011 0.00000 -0.00000 0.00000 0.00000 1.92012 A25 1.90626 -0.00000 0.00000 -0.00000 -0.00000 1.90626 A26 1.92524 0.00000 0.00000 0.00000 0.00000 1.92525 A27 1.93770 -0.00000 -0.00000 -0.00000 -0.00000 1.93770 A28 1.92767 -0.00000 0.00000 -0.00001 -0.00001 1.92767 A29 1.88702 0.00000 -0.00000 0.00000 0.00000 1.88702 A30 1.91087 0.00000 -0.00000 0.00001 0.00001 1.91087 A31 1.91011 -0.00000 0.00000 -0.00000 -0.00000 1.91011 A32 1.88964 -0.00000 0.00000 -0.00000 -0.00000 1.88964 A33 1.91704 0.00000 -0.00000 0.00000 0.00000 1.91705 A34 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A35 1.92857 -0.00000 0.00000 -0.00000 -0.00000 1.92857 A36 1.90015 -0.00000 0.00000 -0.00000 -0.00000 1.90015 A37 1.89871 0.00000 -0.00000 0.00000 0.00000 1.89871 A38 1.89408 0.00000 0.00000 -0.00000 -0.00000 1.89408 A39 1.98777 -0.00000 -0.00000 0.00000 0.00000 1.98777 A40 2.13581 -0.00000 0.00000 -0.00000 -0.00000 2.13580 A41 2.15943 0.00000 0.00000 0.00000 0.00000 2.15943 A42 1.92601 0.00000 -0.00000 0.00000 0.00000 1.92602 A43 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A44 2.24687 -0.00000 -0.00000 -0.00000 -0.00000 2.24687 A45 1.99398 -0.00000 0.00000 -0.00000 -0.00000 1.99398 A46 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A47 2.20435 0.00000 -0.00000 0.00000 0.00000 2.20435 A48 2.11087 0.00000 0.00000 0.00000 0.00000 2.11087 A49 2.09071 0.00000 -0.00000 0.00000 -0.00000 2.09071 A50 2.08160 -0.00000 0.00000 -0.00000 -0.00000 2.08160 A51 2.10532 0.00000 -0.00000 0.00000 0.00000 2.10532 A52 2.09789 -0.00000 -0.00000 0.00000 -0.00000 2.09789 A53 2.07982 -0.00000 0.00000 -0.00000 0.00000 2.07982 A54 2.08665 0.00000 0.00000 -0.00000 -0.00000 2.08665 A55 2.10323 0.00000 0.00000 -0.00000 -0.00000 2.10323 A56 2.09327 -0.00000 -0.00000 0.00000 0.00000 2.09327 A57 2.09026 -0.00000 0.00000 -0.00000 -0.00000 2.09026 A58 2.09187 0.00000 0.00000 -0.00000 -0.00000 2.09187 A59 2.10104 0.00000 -0.00000 0.00000 0.00000 2.10104 A60 2.08712 -0.00000 0.00000 -0.00000 -0.00000 2.08711 A61 2.09302 0.00000 -0.00000 0.00000 0.00000 2.09303 A62 2.10304 -0.00000 0.00000 -0.00000 -0.00000 2.10304 A63 2.10460 0.00000 -0.00000 0.00000 0.00000 2.10460 A64 2.08331 -0.00000 -0.00000 -0.00000 -0.00000 2.08331 A65 2.09525 -0.00000 0.00000 -0.00000 -0.00000 2.09525 A66 2.10619 -0.00000 -0.00000 -0.00000 -0.00000 2.10619 A67 2.12969 0.00000 -0.00000 0.00000 0.00000 2.12970 A68 2.04686 0.00000 0.00000 -0.00000 -0.00000 2.04686 A69 2.08798 0.00000 -0.00000 0.00000 0.00000 2.08798 A70 2.09455 0.00000 0.00000 0.00000 0.00000 2.09456 A71 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A72 2.06855 -0.00000 -0.00000 0.00000 0.00000 2.06855 A73 2.07361 0.00000 -0.00000 0.00000 0.00000 2.07361 A74 2.14102 -0.00000 0.00000 -0.00000 -0.00000 2.14102 A75 2.06273 0.00000 -0.00000 0.00000 0.00000 2.06273 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3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 D119 -3.14065 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D120 -0.00021 0.00000 0.00000 -0.00000 -0.00000 -0.00021 D121 3.13043 0.00000 -0.00000 0.00000 0.00000 3.13044 D122 0.00140 -0.00000 -0.00000 -0.00000 -0.00000 0.00140 D123 -0.01004 0.00000 -0.00000 0.00000 0.00000 -0.01003 D124 -3.13907 -0.00000 -0.00000 -0.00000 -0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.303315D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963050 7.943659 6.660943 2 9 0 -2.017632 10.800370 2.891118 3 9 0 2.343941 9.541028 -0.062663 4 8 0 1.107473 8.410690 4.434455 5 7 0 1.136130 11.165394 5.059638 6 7 0 2.178833 10.894612 5.869996 7 7 0 2.712395 12.542395 4.419269 8 7 0 -0.481839 7.355694 6.489841 9 7 0 3.710790 4.229993 12.044731 10 6 0 3.096909 11.744542 5.450737 11 6 0 1.473323 12.143703 4.199510 12 6 0 -0.086408 10.390985 5.135931 13 6 0 -0.045355 9.171875 4.179314 14 6 0 -1.329320 8.305115 4.363565 15 6 0 -1.300523 7.076317 3.444785 16 6 0 -1.461616 7.858344 5.796296 17 6 0 -2.194839 7.254278 8.033341 18 6 0 -0.875556 7.013307 7.768701 19 6 0 2.937357 4.702957 11.324589 20 6 0 0.107873 6.426481 8.697197 21 6 0 -0.142372 6.376826 10.074665 22 6 0 0.779907 5.809694 10.939793 23 6 0 1.975701 5.289826 10.430391 24 6 0 2.242054 5.342066 9.058052 25 6 0 1.310269 5.908273 8.200758 26 6 0 0.057531 9.665805 2.741243 27 6 0 1.171739 9.358333 1.961525 28 6 0 1.260279 9.850198 0.668270 29 6 0 0.278764 10.647966 0.102635 30 6 0 -0.837663 10.960964 0.871630 31 6 0 -0.925918 10.468048 2.162608 32 1 0 4.074859 11.795195 5.907738 33 1 0 0.791931 12.527182 3.452285 34 1 0 0.984177 7.984375 5.301536 35 1 0 -2.195667 8.924070 4.116266 36 1 0 -2.751490 7.048878 8.935545 37 1 0 -1.056040 6.799299 10.478833 38 1 0 0.585278 5.774324 12.005622 39 1 0 3.171102 4.938347 8.671741 40 1 0 1.505830 5.946520 7.135426 41 1 0 1.964098 8.743477 2.368328 42 1 0 0.391105 11.011733 -0.911547 43 1 0 -1.638643 11.580987 0.486637 44 1 0 -0.933335 11.037683 4.900450 45 1 0 -0.173321 10.049988 6.169146 46 1 0 -0.411190 6.478197 3.653660 47 1 0 -2.187125 6.460157 3.608858 48 1 0 -1.280105 7.382855 2.396574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823504 0.000000 3 F 8.713358 5.416095 0.000000 4 O 4.663102 4.225961 4.799019 0.000000 5 N 5.454083 3.844729 5.507753 2.824902 0.000000 6 N 5.981026 5.147127 6.087355 3.062427 1.348047 7 N 7.640952 5.267168 5.406632 4.432493 2.188793 8 N 2.555658 5.212990 7.462977 2.804201 4.379168 9 N 9.344337 12.640147 13.291515 9.064866 10.174487 10 C 7.254958 5.796693 5.984982 4.013135 2.081592 11 C 6.586382 3.962727 5.069321 3.758248 1.345588 12 C 4.073098 2.989383 5.801241 2.416400 1.449183 13 C 4.022429 2.863795 4.882559 1.404817 2.478911 14 C 2.842124 2.977947 5.883181 2.440110 3.839813 15 C 3.722895 3.832670 5.626643 2.925481 5.026488 16 C 1.734703 4.171898 7.186174 2.959716 4.269371 17 C 1.717227 6.248890 9.559028 5.019416 5.935915 18 C 2.539747 6.279889 8.836561 4.123383 5.350302 19 C 8.189416 11.526222 12.386629 8.035528 9.179167 20 C 3.984812 7.573588 9.562194 4.807001 6.061884 21 C 4.697306 8.642204 10.906848 6.124597 7.050918 22 C 6.072239 9.874930 11.722760 7.013694 7.961572 23 C 6.755948 10.156449 11.327511 6.815047 8.004509 24 C 6.293451 9.271952 10.041370 5.664043 7.149933 25 C 4.977457 7.949831 9.085676 4.526396 6.126523 26 C 5.239632 2.369811 3.620100 2.354710 2.964304 27 C 6.417345 3.621561 2.346225 2.649064 3.586787 28 C 7.575191 4.072908 1.343195 4.034809 4.585768 29 C 7.799618 3.615564 2.348954 4.945384 5.057143 30 C 6.865678 2.344451 3.607177 4.793868 4.634336 31 C 5.545941 1.353885 4.062409 3.678136 3.623688 32 H 8.058151 6.870817 6.612339 4.736117 3.122827 33 H 6.738252 3.345211 4.866282 4.243787 2.134601 34 H 4.174954 4.769780 5.748631 0.974051 3.193820 35 H 2.832925 2.247929 6.200978 3.357907 4.124847 36 H 2.453407 7.151736 10.636821 6.083251 6.861629 37 H 4.418431 8.631724 11.410526 6.619055 7.296306 38 H 6.772167 10.728955 12.764187 8.034033 8.809868 39 H 7.120606 9.731489 9.907507 5.854087 7.480944 40 H 4.917782 7.347707 8.089216 3.677780 5.628696 41 H 6.583542 4.512016 2.586520 2.261290 3.714077 42 H 8.832102 4.506323 2.587884 5.988183 6.019446 43 H 7.287404 2.556271 4.508230 5.759965 5.365112 44 H 4.097811 2.295525 6.132944 3.359039 2.079504 45 H 3.530024 3.835365 6.740259 2.708668 2.046900 46 H 4.207531 4.673682 5.548219 2.578858 5.132328 47 H 3.481100 4.402422 6.595634 3.916704 5.940374 48 H 4.618620 3.530995 4.882547 3.303019 5.218975 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470718 6.433682 0.000000 9 N 9.213653 11.324333 7.629217 0.000000 10 C 1.319479 1.359539 5.757531 10.016290 0.000000 11 C 2.201929 1.320056 5.656262 11.365762 2.088283 12 C 2.433888 3.602148 3.347003 10.005402 3.473432 13 C 3.282261 4.361556 2.971121 10.019761 4.255462 14 C 4.613238 5.856032 2.478039 10.050356 5.709913 15 C 5.706745 6.850630 3.165543 10.352482 6.719641 16 C 4.741015 6.423309 1.301393 8.886037 6.000175 17 C 6.087783 8.068869 2.308039 7.753323 7.405060 18 C 5.291399 7.393437 1.381204 6.860455 6.598335 19 C 8.286407 10.449442 6.488659 1.157800 9.171233 20 C 5.678568 7.904973 2.466499 5.386238 6.910543 21 C 6.593757 8.840104 3.731538 4.830830 7.790124 22 C 7.315478 9.569797 4.876904 3.508051 8.409557 23 C 7.228561 9.448602 5.082839 2.596127 8.229060 24 C 6.403005 8.578128 4.250882 3.509152 7.398325 25 C 5.572291 7.763839 2.869480 4.832728 6.694530 26 C 3.974793 4.258972 4.436161 11.377577 4.571687 27 C 4.318627 4.307247 5.220204 11.593865 4.644876 28 C 5.384468 4.840099 6.568730 12.923451 5.462027 29 C 6.077298 5.305162 7.225924 13.985094 6.143827 30 C 5.838434 5.262089 6.684974 13.814217 6.087945 31 C 4.854498 4.757389 5.348729 12.572539 5.350174 32 H 2.099378 2.151780 6.388388 9.748205 1.080648 33 H 3.230187 2.150226 6.131356 12.296065 3.149486 34 H 3.196847 4.953855 1.989098 8.185383 4.315640 35 H 5.108313 6.105175 3.321276 10.944458 6.143879 36 H 6.963860 8.968251 3.350659 7.705467 8.270243 37 H 6.962570 9.159836 4.068334 5.637024 8.184386 38 H 8.148784 10.386731 5.836378 3.486447 9.215113 39 H 6.656687 8.724419 4.893693 3.488566 7.530250 40 H 5.151491 7.234561 2.520591 5.648858 6.243939 41 H 4.115237 4.381562 4.989531 10.819208 4.448696 42 H 7.014201 6.012396 8.301156 14.995915 6.952484 43 H 6.635117 5.943183 7.431672 14.705206 6.862542 44 H 3.262832 3.973291 4.035722 10.906571 4.128600 45 H 2.517043 4.195416 2.730796 9.136803 3.752603 46 H 5.578986 6.864214 2.969666 9.615364 6.578041 47 H 6.621082 7.852113 3.465552 10.531999 7.696639 48 H 6.030037 6.830242 4.170468 11.310903 6.892784 11 12 13 14 15 11 C 0.000000 12 C 2.526196 0.000000 13 C 3.337448 1.550171 0.000000 14 C 4.755679 2.547986 1.560060 0.000000 15 C 5.825996 3.914214 2.550753 1.534578 0.000000 16 C 5.433957 2.956610 2.519084 1.506594 2.483369 17 C 7.215272 4.762288 4.811546 3.914158 4.678281 18 C 6.676625 4.354646 4.269935 3.670099 4.345206 19 C 10.405519 8.932877 8.939952 8.923897 9.256552 20 C 7.401369 5.332696 5.288849 4.937120 5.476650 21 C 8.389564 6.364566 6.525095 6.143599 6.766528 22 C 9.275338 7.444699 7.595353 7.343211 7.880841 23 C 9.276416 7.635799 7.630919 7.538005 7.919841 24 C 8.393965 6.804142 6.610731 6.600953 6.860484 25 C 7.410611 5.607011 5.353580 5.237971 5.549760 26 C 3.204839 2.506219 1.524009 2.531158 3.007446 27 C 3.585780 3.567374 2.536667 3.624136 3.676920 28 C 4.216066 4.697447 3.806867 4.769540 4.686273 29 C 4.522012 5.053065 4.347783 5.121564 5.140116 30 C 4.220701 4.367324 3.843094 4.414620 4.682505 31 C 3.565550 3.090528 2.553930 3.112109 3.645291 32 H 3.131690 4.459107 5.181256 6.615911 7.564963 33 H 1.081526 2.858231 3.533795 4.812067 5.838694 34 H 4.330558 2.639194 1.931184 2.516929 3.080900 35 H 4.882055 2.764151 2.165462 1.093078 2.160176 36 H 8.138569 5.719213 5.869583 4.950121 5.679304 37 H 8.624977 6.510530 6.806948 6.303862 7.043745 38 H 10.114000 8.304058 8.555241 8.274759 8.862243 39 H 8.648726 7.269429 6.960622 7.081618 7.203292 40 H 6.857531 5.127033 4.641948 4.613487 4.772094 41 H 3.893023 3.818178 2.738813 3.875530 3.820462 42 H 5.345602 6.097978 5.430695 6.173528 6.109560 43 H 4.877132 5.043954 4.688097 5.085036 5.399724 44 H 2.739818 1.091308 2.188558 2.812824 4.236296 45 H 3.312785 1.091497 2.178735 2.764243 4.187534 46 H 5.995606 4.196727 2.768762 2.164383 1.091920 47 H 6.786048 4.711302 3.502286 2.170087 1.092079 48 H 5.787713 4.240027 2.811292 2.173025 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224395 1.366971 0.000000 19 C 7.737535 6.609159 5.702662 0.000000 20 C 3.595657 2.535436 1.474314 4.228440 0.000000 21 C 4.715902 3.024822 2.502026 3.721408 1.400895 22 C 5.973018 4.402659 3.774263 2.455101 2.421011 23 C 6.315637 5.195991 4.264346 1.438328 2.790113 24 C 5.539664 4.938887 3.764965 2.455421 2.420930 25 C 4.155425 3.758396 2.487088 3.722703 1.400267 26 C 3.861097 6.236580 5.760359 10.324586 6.780055 27 C 4.887740 7.254505 6.588920 10.604570 7.422725 28 C 6.137821 8.539374 7.938884 11.952565 8.804178 29 C 6.574853 8.973958 8.562230 12.974725 9.576880 30 C 5.853880 8.177502 7.947014 12.754520 9.093683 31 C 4.505687 6.812046 6.585291 11.493609 7.752666 32 H 6.794392 8.027903 7.129954 8.996445 7.234717 33 H 5.689544 7.596735 7.198248 11.304623 8.074378 34 H 2.498514 4.254638 3.238593 7.131604 3.837376 35 H 2.120638 4.258131 4.328279 9.804369 5.703436 36 H 3.489110 1.079825 2.209506 6.601050 2.936009 37 H 4.817906 2.735746 2.724553 4.588809 2.160536 38 H 6.862116 5.069353 4.649797 2.672809 3.405716 39 H 6.185195 5.879151 4.636419 2.673508 3.405666 40 H 3.775457 4.026342 2.685157 4.598348 2.150296 41 H 4.926453 7.183790 6.342015 9.873583 6.990610 42 H 7.640130 10.040746 9.640464 14.000252 10.650479 43 H 6.487056 8.716794 8.629859 13.627482 9.850510 44 H 3.345118 5.071543 4.942247 9.817360 6.063215 45 H 2.569440 3.921448 3.503304 8.052679 4.427179 46 H 2.756645 4.792213 4.175589 8.556132 5.070440 47 H 2.695585 4.495190 4.396645 9.427649 5.582056 48 H 3.437608 5.711953 5.399998 10.231241 6.522192 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399884 0.000000 24 C 2.791006 2.428476 1.398924 0.000000 25 C 2.416865 2.791651 2.407601 1.386999 0.000000 26 C 8.039678 9.088874 9.052711 7.960461 6.744976 27 C 8.742958 9.662074 9.429783 8.224152 7.130928 28 C 10.124822 11.048105 10.798511 9.574737 8.501744 29 C 10.856398 11.878721 11.758053 10.592761 9.439719 30 C 10.305028 11.424536 11.465023 10.395874 9.157479 31 C 8.941626 10.082116 10.177898 9.157450 7.889951 32 H 8.031627 8.485546 8.196382 7.411243 6.896139 33 H 9.086018 10.059203 10.122974 9.227859 8.162513 34 H 5.161016 6.046561 5.877829 4.761877 3.580786 35 H 6.797573 8.069319 8.395012 7.546216 6.170065 36 H 2.925191 4.245392 5.260719 5.278608 4.282380 37 H 1.084724 2.136002 3.387079 3.875509 3.403377 38 H 2.149670 1.084031 2.156238 3.408800 3.875635 39 H 3.875116 3.408976 2.155312 1.084138 2.150646 40 H 3.397183 3.875421 3.392465 2.145666 1.083807 41 H 8.332219 9.136706 8.770673 7.509945 6.517907 42 H 11.935820 12.948615 12.801981 11.617403 10.484477 43 H 11.011466 12.183007 12.309364 11.289513 10.019153 44 H 7.008688 8.169499 8.490029 7.733615 6.498972 45 H 5.361544 6.453511 6.740597 6.028627 4.845852 46 H 6.427429 7.413052 7.282415 6.126822 4.895338 47 H 6.781933 7.935300 8.076640 7.110659 5.798439 48 H 7.826852 8.927770 8.917582 7.806774 6.524798 26 27 28 29 30 26 C 0.000000 27 C 1.394259 0.000000 28 C 2.403710 1.386463 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444231 2.791773 2.382544 1.391306 0.000000 31 C 1.394842 2.381610 2.719235 2.393140 1.384695 32 H 5.540750 5.471654 6.257547 7.030340 7.084575 33 H 3.038486 3.522530 3.890543 3.874912 3.430509 34 H 3.200153 3.616437 5.002468 5.883953 5.639437 35 H 2.741854 4.021308 4.968899 5.020345 4.064575 36 H 7.287543 8.328401 9.606743 10.007806 9.164817 37 H 8.326296 9.168217 10.531879 11.147172 10.472130 38 H 10.062349 10.680494 12.066646 12.865747 12.364942 39 H 8.198414 8.280141 9.582958 10.695558 10.638790 40 H 5.936286 6.206557 7.557983 8.548067 8.358933 41 H 2.150523 1.082298 2.147182 3.405994 3.873915 42 H 3.907130 3.405534 2.144865 1.083287 2.166141 43 H 3.410011 3.874756 3.381179 2.166665 1.083613 44 H 2.743363 3.986080 4.912577 4.963880 4.030686 45 H 3.457081 4.471202 5.688125 6.112652 5.416171 46 H 3.348589 3.696508 4.803827 5.520217 5.293087 47 H 4.008418 4.732346 5.658978 5.992659 5.437897 48 H 2.668319 3.178572 3.940605 4.284061 3.914597 31 32 33 34 35 31 C 0.000000 32 H 6.387102 0.000000 33 H 2.975618 4.164453 0.000000 34 H 4.435083 4.943899 4.908541 0.000000 35 H 2.795158 7.125463 4.727476 3.521264 0.000000 36 H 7.803596 8.848399 8.522546 5.294939 5.201032 37 H 9.090448 8.495882 9.251812 5.689578 6.804092 38 H 11.009073 9.252688 10.899696 7.070235 8.938484 39 H 9.472696 7.448010 9.512812 5.041747 8.089534 40 H 7.147484 6.504930 7.574978 2.790722 5.628696 41 H 3.371743 5.127935 4.106745 3.184367 4.515700 42 H 3.388299 7.790154 4.636838 6.936788 6.027323 43 H 2.134359 7.878980 3.949435 6.557290 4.532514 44 H 2.796483 5.164345 2.700432 3.627728 2.583755 45 H 4.097990 4.600120 3.801254 2.521766 3.093848 46 H 4.290348 7.312726 6.170759 2.632701 3.062786 47 H 4.443587 8.541657 6.760775 3.904556 2.515631 48 H 3.114258 7.776416 5.645525 3.731970 2.484137 36 37 38 39 40 36 H 0.000000 37 H 2.306205 0.000000 38 H 4.709977 2.464870 0.000000 39 H 6.292935 4.959582 4.301174 0.000000 40 H 4.751883 4.297532 4.959423 2.479881 0.000000 41 H 8.260555 8.870252 10.178136 7.461159 5.546008 42 H 11.070019 12.230273 13.939921 11.681345 9.573545 43 H 9.652071 11.092698 13.090079 11.586814 9.265059 44 H 5.958040 7.006947 8.971767 8.262623 6.071621 45 H 4.827689 5.469879 7.274698 6.601289 4.537807 46 H 5.805255 6.863084 8.440596 6.354927 4.010030 47 H 5.388756 6.970719 8.869173 7.527237 5.132097 48 H 6.710787 8.106396 9.919720 8.072583 5.681656 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957012 2.529594 0.000000 44 H 4.479971 5.961051 4.502709 0.000000 45 H 4.552114 7.167966 6.064819 1.778413 0.000000 46 H 3.524991 6.483651 6.129856 4.755631 4.375150 47 H 4.897460 6.913622 6.022623 4.918733 4.847408 48 H 3.518087 5.187037 4.626091 4.443806 4.750881 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775862 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361365 0.0722604 0.0650453 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9198699507 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000002 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2008. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1278 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2008. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3122 1512. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000152 -0.000003441 -0.000001657 2 9 -0.000000664 -0.000001540 -0.000000203 3 9 0.000001765 0.000003374 0.000000803 4 8 0.000000480 0.000000496 0.000000306 5 7 -0.000001632 0.000001142 0.000000897 6 7 -0.000002576 0.000001829 0.000001389 7 7 -0.000003234 0.000003078 0.000002847 8 7 0.000000083 -0.000000947 -0.000000475 9 7 0.000000986 0.000001385 -0.000000044 10 6 -0.000002790 0.000001957 0.000001758 11 6 -0.000003002 0.000000881 0.000001487 12 6 -0.000002356 -0.000001140 0.000000483 13 6 -0.000000235 0.000001088 -0.000000551 14 6 0.000000747 -0.000001614 -0.000000759 15 6 0.000002647 -0.000000514 -0.000000775 16 6 0.000001045 -0.000001879 -0.000001097 17 6 0.000000134 -0.000003072 -0.000001473 18 6 0.000000545 -0.000001975 -0.000000671 19 6 0.000001683 0.000000304 0.000000560 20 6 0.000000953 -0.000001242 -0.000000792 21 6 0.000000099 -0.000001813 -0.000001335 22 6 0.000000677 -0.000001375 -0.000000719 23 6 0.000000475 0.000000346 -0.000000589 24 6 0.000001562 0.000000591 0.000000486 25 6 0.000000448 0.000000547 -0.000000222 26 6 -0.000000358 0.000000454 0.000000384 27 6 0.000001030 0.000001813 0.000000207 28 6 0.000000032 0.000002254 0.000001631 29 6 0.000000567 0.000001477 0.000000199 30 6 -0.000000203 0.000000189 0.000000189 31 6 -0.000000691 -0.000000256 0.000000672 32 1 -0.000003214 0.000003444 0.000002403 33 1 -0.000002876 0.000000861 0.000001136 34 1 0.000000443 0.000000690 0.000000181 35 1 0.000000128 -0.000001674 -0.000001099 36 1 -0.000000044 -0.000003751 -0.000001737 37 1 -0.000000532 -0.000002738 -0.000001121 38 1 -0.000000083 -0.000001706 -0.000000727 39 1 0.000001878 0.000001742 0.000000220 40 1 0.000001628 0.000000639 -0.000000275 41 1 0.000001057 0.000002462 0.000000600 42 1 0.000000264 0.000001884 0.000000796 43 1 -0.000000714 -0.000000387 0.000000008 44 1 -0.000002086 -0.000000715 -0.000000178 45 1 -0.000001492 -0.000000525 0.000000347 46 1 0.000002523 -0.000000189 -0.000000949 47 1 0.000002434 -0.000001878 -0.000001617 48 1 0.000002317 -0.000000556 -0.000000924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003751 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000832 RMS 0.000000192 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -1.29D-10 DEPred=-1.30D-10 R= 9.91D-01 Trust test= 9.91D-01 RLast= 1.08D-04 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00164 0.00267 0.00290 0.00327 0.00741 Eigenvalues --- 0.00949 0.01061 0.01227 0.01316 0.01632 Eigenvalues --- 0.01716 0.01794 0.01867 0.02086 0.02100 Eigenvalues --- 0.02150 0.02156 0.02184 0.02186 0.02203 Eigenvalues --- 0.02208 0.02210 0.02216 0.02221 0.02233 Eigenvalues --- 0.02244 0.02264 0.02267 0.02284 0.02376 Eigenvalues --- 0.02444 0.02492 0.02898 0.03796 0.04531 Eigenvalues --- 0.04795 0.05079 0.05407 0.05484 0.05567 Eigenvalues --- 0.05667 0.05970 0.06679 0.06861 0.07196 Eigenvalues --- 0.07441 0.08437 0.08670 0.09516 0.12749 Eigenvalues --- 0.14873 0.15589 0.15757 0.15972 0.15996 Eigenvalues --- 0.15999 0.16000 0.16002 0.16006 0.16006 Eigenvalues --- 0.16023 0.16080 0.16169 0.16866 0.17174 Eigenvalues --- 0.18897 0.20171 0.20604 0.22017 0.22278 Eigenvalues --- 0.22569 0.22906 0.23284 0.23547 0.24090 Eigenvalues --- 0.24399 0.24662 0.24819 0.24878 0.24999 Eigenvalues --- 0.25035 0.25115 0.25455 0.25958 0.26948 Eigenvalues --- 0.28620 0.29386 0.29559 0.30554 0.31260 Eigenvalues --- 0.33158 0.33808 0.34443 0.34573 0.34622 Eigenvalues --- 0.34695 0.34917 0.34972 0.35353 0.35394 Eigenvalues --- 0.35494 0.35508 0.35547 0.35565 0.35596 Eigenvalues --- 0.35637 0.35813 0.36093 0.36376 0.37105 Eigenvalues --- 0.38627 0.39911 0.40824 0.42053 0.42530 Eigenvalues --- 0.43091 0.43593 0.45798 0.45976 0.46531 Eigenvalues --- 0.46853 0.46983 0.47302 0.47669 0.47794 Eigenvalues --- 0.48080 0.49943 0.50217 0.51099 0.52424 Eigenvalues --- 0.53404 0.53705 0.54506 0.56197 0.60298 Eigenvalues --- 0.65049 0.69421 1.30400 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-3.12684822D-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= 1.63763902D-03 Quartic linear search produced a step of -0.09282. Iteration 1 RMS(Cart)= 0.00004743 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 -0.00000 -0.00000 0.00000 0.00000 3.27812 R2 3.24509 0.00000 0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 0.00000 -0.00000 0.00000 0.00000 2.53827 R5 2.65472 0.00000 0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 0.00000 -0.00000 0.00000 0.00000 1.84069 R7 2.54744 -0.00000 0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 -0.00000 -0.00000 0.00000 0.00000 2.54279 R9 2.73856 0.00000 -0.00000 0.00000 0.00000 2.73856 R10 2.49345 -0.00000 0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 -0.00000 -0.00000 0.00000 0.00000 2.56916 R12 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 -0.00000 -0.00000 0.00000 -0.00000 2.45928 R14 2.61010 0.00000 -0.00000 0.00000 0.00000 2.61010 R15 2.18792 -0.00000 -0.00000 0.00000 0.00000 2.18792 R16 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 R17 2.04379 0.00000 0.00000 0.00000 0.00000 2.04379 R18 2.92940 -0.00000 -0.00000 0.00000 0.00000 2.92940 R19 2.06227 0.00000 0.00000 -0.00000 -0.00000 2.06227 R20 2.06263 0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.94809 -0.00000 -0.00000 0.00000 0.00000 2.94809 R22 2.87996 -0.00000 0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 -0.00000 0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 0.00000 0.00000 -0.00000 0.00000 2.84705 R25 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 R26 2.06343 -0.00000 0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 0.00000 -0.00000 0.00000 0.00000 2.06373 R28 2.06416 -0.00000 0.00000 -0.00000 -0.00000 2.06416 R29 2.58320 -0.00000 0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 -0.00000 -0.00000 0.00000 0.00000 2.78605 R32 2.71805 0.00000 0.00000 0.00000 0.00000 2.71805 R33 2.64731 -0.00000 -0.00000 0.00000 0.00000 2.64731 R34 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R35 2.61895 0.00000 -0.00000 0.00000 0.00000 2.61895 R36 2.04983 0.00000 0.00000 -0.00000 -0.00000 2.04983 R37 2.64540 -0.00000 0.00000 -0.00000 -0.00000 2.64540 R38 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 R39 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R40 2.62105 0.00000 -0.00000 0.00000 0.00000 2.62105 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63477 0.00000 -0.00000 0.00000 0.00000 2.63477 R44 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R45 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R46 2.04525 -0.00000 -0.00000 0.00000 0.00000 2.04525 R47 2.61831 -0.00000 -0.00000 0.00000 0.00000 2.61831 R48 2.62919 0.00000 0.00000 -0.00000 -0.00000 2.62919 R49 2.04712 -0.00000 -0.00000 0.00000 0.00000 2.04712 R50 2.61669 0.00000 -0.00000 0.00000 0.00000 2.61670 R51 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 A1 1.56220 0.00000 0.00000 -0.00000 -0.00000 1.56220 A2 1.87019 -0.00000 -0.00000 -0.00000 -0.00000 1.87019 A3 1.91396 0.00000 -0.00000 0.00000 0.00000 1.91396 A4 2.11010 0.00000 0.00000 -0.00000 -0.00000 2.11009 A5 2.25696 -0.00000 -0.00000 0.00000 0.00000 2.25696 A6 1.79034 0.00000 0.00000 -0.00000 -0.00000 1.79034 A7 1.78701 -0.00000 0.00000 -0.00000 -0.00000 1.78701 A8 1.95473 0.00000 0.00000 0.00000 0.00000 1.95473 A9 2.00678 -0.00000 -0.00000 0.00000 0.00000 2.00678 A10 2.12408 0.00000 -0.00000 0.00000 0.00000 2.12408 A11 2.15231 -0.00000 0.00000 -0.00000 -0.00000 2.15231 A12 1.92665 -0.00000 -0.00000 0.00000 0.00000 1.92665 A13 2.14307 -0.00000 0.00000 -0.00000 -0.00000 2.14307 A14 2.21343 0.00000 -0.00000 0.00000 0.00000 2.21343 A15 1.94488 -0.00000 0.00000 -0.00000 -0.00000 1.94488 A16 1.90357 -0.00000 -0.00000 0.00000 0.00000 1.90357 A17 1.85871 -0.00000 0.00000 -0.00000 -0.00000 1.85871 A18 1.93203 -0.00000 -0.00000 0.00000 0.00000 1.93203 A19 1.91832 0.00000 -0.00000 0.00000 0.00000 1.91832 A20 1.90455 0.00000 -0.00000 0.00000 0.00000 1.90455 A21 1.91323 0.00000 0.00000 0.00000 0.00000 1.91323 A22 1.93147 -0.00000 0.00000 -0.00000 -0.00000 1.93146 A23 1.86668 0.00000 0.00000 0.00000 0.00000 1.86668 A24 1.92012 0.00000 -0.00000 0.00000 0.00000 1.92012 A25 1.90626 -0.00000 0.00000 -0.00000 -0.00000 1.90626 A26 1.92525 0.00000 -0.00000 -0.00000 -0.00000 1.92525 A27 1.93770 -0.00000 0.00000 -0.00000 -0.00000 1.93770 A28 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A29 1.88702 -0.00000 -0.00000 0.00000 0.00000 1.88702 A30 1.91087 -0.00000 -0.00000 0.00000 0.00000 1.91087 A31 1.91011 0.00000 0.00000 -0.00000 -0.00000 1.91011 A32 1.88964 0.00000 0.00000 0.00000 0.00000 1.88964 A33 1.91705 0.00000 -0.00000 0.00000 0.00000 1.91705 A34 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A35 1.92857 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A36 1.90015 -0.00000 0.00000 0.00000 0.00000 1.90015 A37 1.89871 -0.00000 -0.00000 0.00000 0.00000 1.89871 A38 1.89408 0.00000 0.00000 -0.00000 -0.00000 1.89408 A39 1.98777 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2.09026 A58 2.09187 0.00000 0.00000 0.00000 0.00000 2.09188 A59 2.10104 -0.00000 -0.00000 -0.00000 -0.00000 2.10104 A60 2.08711 0.00000 0.00000 -0.00000 -0.00000 2.08711 A61 2.09303 -0.00000 -0.00000 0.00000 0.00000 2.09303 A62 2.10304 -0.00000 0.00000 -0.00000 -0.00000 2.10304 A63 2.10460 0.00000 -0.00000 0.00000 0.00000 2.10460 A64 2.08331 -0.00000 0.00000 0.00000 0.00000 2.08331 A65 2.09525 0.00000 0.00000 -0.00000 -0.00000 2.09525 A66 2.10619 0.00000 0.00000 0.00000 0.00000 2.10619 A67 2.12970 -0.00000 -0.00000 -0.00000 -0.00000 2.12969 A68 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 A69 2.08798 -0.00000 -0.00000 0.00000 0.00000 2.08798 A70 2.09456 0.00000 -0.00000 0.00000 0.00000 2.09456 A71 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A72 2.06855 -0.00000 -0.00000 0.00000 0.00000 2.06855 A73 2.07361 -0.00000 -0.00000 0.00000 0.00000 2.07361 A74 2.14102 0.00000 0.00000 -0.00000 -0.00000 2.14102 A75 2.06273 -0.00000 -0.00000 0.00000 0.00000 2.06273 A76 2.09680 0.00000 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0.00000 -0.00000 -0.00000 3.14050 D119 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D120 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D121 3.13044 -0.00000 -0.00000 0.00000 0.00000 3.13044 D122 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D123 -0.01003 -0.00000 -0.00000 0.00000 0.00000 -0.01003 D124 -3.13907 -0.00000 0.00000 -0.00000 -0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000288 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-4.252062D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963066 7.943619 6.660927 2 9 0 -2.017626 10.800390 2.891140 3 9 0 2.343910 9.541020 -0.062683 4 8 0 1.107463 8.410671 4.434439 5 7 0 1.136160 11.165368 5.059634 6 7 0 2.178853 10.894579 5.870000 7 7 0 2.712444 12.542347 4.419265 8 7 0 -0.481841 7.355708 6.489845 9 7 0 3.710808 4.230061 12.044755 10 6 0 3.096942 11.744495 5.450741 11 6 0 1.473370 12.143667 4.199501 12 6 0 -0.086391 10.390977 5.135931 13 6 0 -0.045358 9.171870 4.179310 14 6 0 -1.329330 8.305121 4.363565 15 6 0 -1.300549 7.076330 3.444777 16 6 0 -1.461621 7.858344 5.796295 17 6 0 -2.194855 7.254239 8.033325 18 6 0 -0.875563 7.013298 7.768698 19 6 0 2.937369 4.703008 11.324607 20 6 0 0.107870 6.426485 8.697199 21 6 0 -0.142409 6.376769 10.074658 22 6 0 0.779876 5.809653 10.939791 23 6 0 1.975708 5.289860 10.430404 24 6 0 2.242094 5.342160 9.058074 25 6 0 1.310303 5.908352 8.200774 26 6 0 0.057524 9.665806 2.741242 27 6 0 1.171723 9.358327 1.961513 28 6 0 1.260257 9.850197 0.668260 29 6 0 0.278746 10.647978 0.102637 30 6 0 -0.837672 10.960984 0.871643 31 6 0 -0.925921 10.468062 2.162620 32 1 0 4.074889 11.795140 5.907747 33 1 0 0.791986 12.527145 3.452268 34 1 0 0.984172 7.984365 5.301526 35 1 0 -2.195673 8.924086 4.116274 36 1 0 -2.751511 7.048822 8.935521 37 1 0 -1.056109 6.799181 10.478818 38 1 0 0.585220 5.774235 12.005614 39 1 0 3.171171 4.938499 8.671772 40 1 0 1.505890 5.946644 7.135449 41 1 0 1.964078 8.743459 2.368305 42 1 0 0.391081 11.011748 -0.911544 43 1 0 -1.638647 11.581018 0.486659 44 1 0 -0.933308 11.037689 4.900457 45 1 0 -0.173300 10.049980 6.169146 46 1 0 -0.411228 6.478193 3.653649 47 1 0 -2.187163 6.460185 3.608843 48 1 0 -1.280125 7.382877 2.396569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823514 0.000000 3 F 8.713359 5.416095 0.000000 4 O 4.663110 4.225957 4.799021 0.000000 5 N 5.454123 3.844729 5.507749 2.824898 0.000000 6 N 5.981059 5.147127 6.087373 3.062436 1.348046 7 N 7.640992 5.267177 5.406630 4.432488 2.188793 8 N 2.555657 5.212979 7.462981 2.804199 4.379149 9 N 9.344340 12.640128 13.291530 9.064867 10.174439 10 C 7.254992 5.796697 5.984999 4.013139 2.081591 11 C 6.586424 3.962734 5.069303 3.758237 1.345588 12 C 4.073135 2.989377 5.801240 2.416401 1.449184 13 C 4.022442 2.863792 4.882559 1.404817 2.478909 14 C 2.842121 2.977944 5.883180 2.440108 3.839813 15 C 3.722872 3.832667 5.626638 2.925478 5.026484 16 C 1.734704 4.171894 7.186173 2.959714 4.269373 17 C 1.717227 6.248893 9.559032 5.019424 5.935944 18 C 2.539748 6.279884 8.836567 4.123388 5.350304 19 C 8.189419 11.526205 12.386643 8.035529 9.179124 20 C 3.984813 7.573578 9.562203 4.807005 6.061870 21 C 4.697306 8.642210 10.906877 6.124623 7.050949 22 C 6.072240 9.874931 11.722788 7.013716 7.961588 23 C 6.755951 10.156433 11.327524 6.815049 8.004473 24 C 6.293455 9.271923 10.041364 5.664021 7.149850 25 C 4.977462 7.949803 9.085667 4.526370 6.126444 26 C 5.239640 2.369810 3.620101 2.354709 2.964302 27 C 6.417349 3.621560 2.346224 2.649065 3.586784 28 C 7.575194 4.072908 1.343195 4.034810 4.585765 29 C 7.799620 3.615564 2.348955 4.945384 5.057141 30 C 6.865683 2.344451 3.607177 4.793868 4.634335 31 C 5.545948 1.353885 4.062410 3.678135 3.623687 32 H 8.058182 6.870822 6.612367 4.736126 3.122825 33 H 6.738294 3.345216 4.866241 4.243766 2.134600 34 H 4.174963 4.769775 5.748635 0.974052 3.193805 35 H 2.832926 2.247926 6.200976 3.357906 4.124850 36 H 2.453405 7.151741 10.636826 6.083261 6.861665 37 H 4.418429 8.631746 11.410568 6.619098 7.296382 38 H 6.772166 10.728964 12.764226 8.034066 8.809908 39 H 7.120611 9.731448 9.907485 5.854046 7.480822 40 H 4.917789 7.347665 8.089186 3.677720 5.628569 41 H 6.583547 4.512016 2.586519 2.261293 3.714074 42 H 8.832102 4.506323 2.587885 5.988184 6.019444 43 H 7.287410 2.556274 4.508229 5.759965 5.365112 44 H 4.097858 2.295520 6.132939 3.359040 2.079505 45 H 3.530070 3.835359 6.740259 2.708671 2.046899 46 H 4.207502 4.673684 5.548227 2.578861 5.132330 47 H 3.481066 4.402411 6.595625 3.916704 5.940372 48 H 4.618601 3.530992 4.882533 3.303007 5.218964 6 7 8 9 10 6 N 0.000000 7 N 2.259312 0.000000 8 N 4.470695 6.433661 0.000000 9 N 9.213592 11.324263 7.629220 0.000000 10 C 1.319478 1.359540 5.757507 10.016216 0.000000 11 C 2.201929 1.320056 5.656242 11.365707 2.088283 12 C 2.433887 3.602150 3.346988 10.005371 3.473432 13 C 3.282267 4.361556 2.971117 10.019754 4.255466 14 C 4.613241 5.856033 2.478042 10.050363 5.709915 15 C 5.706748 6.850627 3.165561 10.352515 6.719642 16 C 4.741014 6.423311 1.301393 8.886040 6.000173 17 C 6.087805 8.068897 2.308038 7.753326 7.405083 18 C 5.291395 7.393436 1.381205 6.860457 6.598330 19 C 8.286352 10.449381 6.488661 1.157800 9.171167 20 C 5.678546 7.904954 2.466500 5.386240 6.910519 21 C 6.593786 8.840137 3.731544 4.830829 7.790154 22 C 7.315490 9.569810 4.876908 3.508050 8.409568 23 C 7.228514 9.448552 5.082841 2.596127 8.229005 24 C 6.402904 8.578023 4.250881 3.509153 7.398210 25 C 5.572195 7.763743 2.869477 4.832729 6.694426 26 C 3.974803 4.258974 4.436158 11.377573 4.571696 27 C 4.318641 4.307245 5.220206 11.593871 4.644888 28 C 5.384483 4.840099 6.568732 12.923458 5.462042 29 C 6.077311 5.305168 7.225923 13.985095 6.143842 30 C 5.838443 5.262097 6.684971 13.814211 6.087957 31 C 4.854504 4.757395 5.348723 12.572530 5.350182 32 H 2.099378 2.151779 6.388364 9.748120 1.080648 33 H 3.230186 2.150227 6.131335 12.296014 3.149485 34 H 3.196838 4.953838 1.989097 8.185382 4.315628 35 H 5.108315 6.105181 3.321276 10.944460 6.143882 36 H 6.963890 8.968289 3.350659 7.705473 8.270275 37 H 6.962648 9.159920 4.068343 5.637023 8.184469 38 H 8.148825 10.386776 5.836384 3.486446 9.215157 39 H 6.656539 8.724262 4.893690 3.488568 7.530082 40 H 5.151340 7.234413 2.520583 5.648859 6.243778 41 H 4.115254 4.381557 4.989536 10.819220 4.448709 42 H 7.014214 6.012403 8.301156 14.995918 6.952501 43 H 6.635124 5.943193 7.431668 14.705197 6.862554 44 H 3.262828 3.973293 4.035711 10.906540 4.128596 45 H 2.517035 4.195415 2.730778 9.136768 3.752596 46 H 5.578996 6.864216 2.969684 9.615401 6.578050 47 H 6.621087 7.852111 3.465582 10.532053 7.696642 48 H 6.030034 6.830230 4.170481 11.310931 6.892779 11 12 13 14 15 11 C 0.000000 12 C 2.526198 0.000000 13 C 3.337442 1.550171 0.000000 14 C 4.755678 2.547988 1.560060 0.000000 15 C 5.825988 3.914214 2.550751 1.534577 0.000000 16 C 5.433959 2.956615 2.519085 1.506594 2.483370 17 C 7.215302 4.762314 4.811556 3.914157 4.678269 18 C 6.676627 4.354650 4.269939 3.670102 4.345213 19 C 10.405470 8.932850 8.939946 8.923903 9.256582 20 C 7.401354 5.332688 5.288850 4.937125 5.476666 21 C 8.389596 6.364592 6.525116 6.143608 6.766535 22 C 9.275353 7.444713 7.595368 7.343220 7.880855 23 C 9.276376 7.635776 7.630915 7.538011 7.919868 24 C 8.393876 6.804087 6.610707 6.600956 6.860522 25 C 7.410529 5.606956 5.353554 5.237972 5.549796 26 C 3.204831 2.506217 1.524007 2.531157 3.007442 27 C 3.585764 3.567373 2.536666 3.624136 3.676916 28 C 4.216051 4.697445 3.806866 4.769539 4.686269 29 C 4.522003 5.053061 4.347781 5.121561 5.140111 30 C 4.220699 4.367320 3.843092 4.414618 4.682501 31 C 3.565548 3.090523 2.553928 3.112107 3.645287 32 H 3.131689 4.459106 5.181262 6.615914 7.564967 33 H 1.081526 2.858230 3.533781 4.812060 5.838676 34 H 4.330539 2.639188 1.931183 2.516933 3.080908 35 H 4.882059 2.764153 2.165462 1.093078 2.160175 36 H 8.138609 5.719244 5.869595 4.950119 5.679289 37 H 8.625057 6.510591 6.806987 6.303874 7.043742 38 H 10.114043 8.304090 8.555266 8.274769 8.862252 39 H 8.648594 7.269346 6.960582 7.081618 7.203338 40 H 6.857400 5.126942 4.641897 4.613484 4.772143 41 H 3.893005 3.818180 2.738815 3.875531 3.820458 42 H 5.345594 6.097975 5.430693 6.173525 6.109555 43 H 4.877133 5.043950 4.688096 5.085034 5.399721 44 H 2.739822 1.091308 2.188559 2.812830 4.236300 45 H 3.312786 1.091497 2.178736 2.764247 4.187537 46 H 5.995603 4.196732 2.768768 2.164384 1.091919 47 H 6.786041 4.711303 3.502285 2.170086 1.092080 48 H 5.787696 4.240021 2.811283 2.173023 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737537 6.609163 5.702664 0.000000 20 C 3.595659 2.535437 1.474314 4.228441 0.000000 21 C 4.715907 3.024819 2.502027 3.721408 1.400895 22 C 5.973023 4.402658 3.774264 2.455101 2.421012 23 C 6.315639 5.195994 4.264347 1.438328 2.790114 24 C 5.539665 4.938893 3.764967 2.455421 2.420931 25 C 4.155425 3.758402 2.487088 3.722704 1.400267 26 C 3.861097 6.236586 5.760362 10.324583 6.780056 27 C 4.887740 7.254511 6.588926 10.604576 7.422731 28 C 6.137820 8.539378 7.938889 11.952572 8.804184 29 C 6.574852 8.973961 8.562233 12.974727 9.576883 30 C 5.853878 8.177506 7.947014 12.754515 9.093682 31 C 4.505685 6.812051 6.585290 11.493601 7.752663 32 H 6.794390 8.027923 7.129946 8.996368 7.234690 33 H 5.689544 7.596765 7.198250 11.304578 8.074364 34 H 2.498516 4.254647 3.238600 7.131604 3.837380 35 H 2.120639 4.258131 4.328280 9.804370 5.703436 36 H 3.489110 1.079825 2.209507 6.601055 2.936011 37 H 4.817914 2.735737 2.724554 4.588808 2.160536 38 H 6.862122 5.069350 4.649798 2.672808 3.405717 39 H 6.185194 5.879157 4.636420 2.673509 3.405666 40 H 3.775454 4.026350 2.685159 4.598348 2.150296 41 H 4.926454 7.183797 6.342024 9.873595 6.990620 42 H 7.640128 10.040748 9.640467 14.000256 10.650482 43 H 6.487054 8.716797 8.629859 13.627474 9.850507 44 H 3.345127 5.071574 4.942254 9.817333 6.063209 45 H 2.569446 3.921481 3.503309 8.052648 4.427168 46 H 2.756641 4.792194 4.175592 8.556165 5.070456 47 H 2.695590 4.495178 4.396661 9.427699 5.582085 48 H 3.437608 5.711944 5.400003 10.231266 6.522204 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399884 0.000000 24 C 2.791006 2.428475 1.398923 0.000000 25 C 2.416863 2.791650 2.407601 1.387000 0.000000 26 C 8.039698 9.088890 9.052709 7.960441 6.744955 27 C 8.742984 9.662097 9.429789 8.224139 7.130913 28 C 10.124846 11.048128 10.798518 9.574726 8.501731 29 C 10.856418 11.878739 11.758055 10.592747 9.439703 30 C 10.305043 11.424548 11.465019 10.395855 9.157460 31 C 8.941640 10.082126 10.177891 9.157427 7.889928 32 H 8.031656 8.485555 8.196319 7.411117 6.896027 33 H 9.086048 10.059217 10.122937 9.227778 8.162438 34 H 5.161041 6.046582 5.877830 4.761855 3.580759 35 H 6.797578 8.069323 8.395013 7.546214 6.170062 36 H 2.925185 4.245390 5.260724 5.278618 4.282390 37 H 1.084723 2.136001 3.387079 3.875508 3.403376 38 H 2.149670 1.084031 2.156238 3.408800 3.875634 39 H 3.875115 3.408975 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332250 9.136735 8.770685 7.509936 6.517895 42 H 11.935840 12.948633 12.801985 11.617390 10.484463 43 H 11.011479 12.183017 12.309358 11.289493 10.019133 44 H 7.008713 8.169512 8.490007 7.733564 6.498923 45 H 5.361572 6.453524 6.740570 6.028565 4.845790 46 H 6.427434 7.413065 7.282444 6.126866 4.895379 47 H 6.781943 7.935321 8.076685 7.110725 5.798502 48 H 7.826858 8.927782 8.917604 7.806804 6.524825 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403710 1.386462 0.000000 29 C 2.824152 2.432288 1.385550 0.000000 30 C 2.444230 2.791773 2.382545 1.391306 0.000000 31 C 1.394841 2.381610 2.719236 2.393140 1.384695 32 H 5.540763 5.471673 6.257570 7.030363 7.084591 33 H 3.038463 3.522494 3.890505 3.874883 3.430491 34 H 3.200153 3.616439 5.002470 5.883953 5.639436 35 H 2.741853 4.021307 4.968897 5.020342 4.064573 36 H 7.287550 8.328408 9.606748 10.007809 9.164820 37 H 8.326332 9.168258 10.531918 11.147207 10.472160 38 H 10.062375 10.680528 12.066679 12.865775 12.364963 39 H 8.198379 8.280112 9.582932 10.695529 10.638758 40 H 5.936244 6.206518 7.557949 8.548033 8.358897 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405533 2.144866 1.083287 2.166141 43 H 3.410011 3.874755 3.381178 2.166664 1.083612 44 H 2.743360 3.986077 4.912572 4.963873 4.030679 45 H 3.457080 4.471202 5.688124 6.112649 5.416167 46 H 3.348595 3.696516 4.803834 5.520223 5.293093 47 H 4.008411 4.732340 5.658968 5.992645 5.437884 48 H 2.668308 3.178558 3.940591 4.284050 3.914590 31 32 33 34 35 31 C 0.000000 32 H 6.387114 0.000000 33 H 2.975604 4.164453 0.000000 34 H 4.435081 4.943890 4.908517 0.000000 35 H 2.795156 7.125467 4.727477 3.521266 0.000000 36 H 7.803601 8.848429 8.522585 5.294950 5.201030 37 H 9.090478 8.495966 9.251888 5.689619 6.804102 38 H 11.009092 9.252733 10.899737 7.070264 8.938491 39 H 9.472660 7.447823 9.512691 5.041708 8.089529 40 H 7.147444 6.504761 7.574858 2.790658 5.628690 41 H 3.371744 5.127956 4.106709 3.184372 4.515700 42 H 3.388299 7.790179 4.636810 6.936789 6.027319 43 H 2.134360 7.878994 3.949427 6.557289 4.532513 44 H 2.796477 5.164340 2.700439 3.627724 2.583762 45 H 4.097985 4.600112 3.801256 2.521760 3.093850 46 H 4.290354 7.312738 6.170745 2.632716 3.062786 47 H 4.443577 8.541664 6.760758 3.904570 2.515625 48 H 3.114251 7.776414 5.645497 3.731971 2.484138 36 37 38 39 40 36 H 0.000000 37 H 2.306182 0.000000 38 H 4.709970 2.464869 0.000000 39 H 6.292948 4.959581 4.301174 0.000000 40 H 4.751897 4.297531 4.959422 2.479880 0.000000 41 H 8.260563 8.870297 10.178176 7.461132 5.545969 42 H 11.070021 12.230308 13.939950 11.681318 9.573514 43 H 9.652075 11.092726 13.090097 11.586781 9.265026 44 H 5.958076 7.007007 8.971796 8.262547 6.071542 45 H 4.827727 5.469947 7.274730 6.601201 4.537707 46 H 5.805232 6.863078 8.440603 6.354982 4.010089 47 H 5.388737 6.970708 8.869183 7.527319 5.132185 48 H 6.710773 8.106395 9.919727 8.072620 5.681693 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479970 5.961043 4.502702 0.000000 45 H 4.552118 7.167963 6.064815 1.778413 0.000000 46 H 3.524999 6.483657 6.129862 4.755639 4.375156 47 H 4.897456 6.913607 6.022610 4.918737 4.847414 48 H 3.518072 5.187026 4.626087 4.443804 4.750877 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775862 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361364 0.0722606 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9202354001 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000006 -0.000018 0.000022 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 606. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 2577 2505. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 606. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 2860 2405. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 A.U. after 4 cycles NFock= 4 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 0.000000318 -0.000003567 -0.000001586 2 9 -0.000000949 -0.000001284 -0.000000265 3 9 0.000001539 0.000003443 0.000000916 4 8 0.000000794 0.000000637 0.000000555 5 7 -0.000002570 0.000001215 0.000000869 6 7 -0.000002104 0.000001955 0.000001314 7 7 -0.000003397 0.000002465 0.000002962 8 7 0.000000245 -0.000001134 -0.000000735 9 7 0.000000779 0.000001379 -0.000000239 10 6 -0.000002156 0.000002394 0.000001822 11 6 -0.000003501 0.000000785 0.000001656 12 6 -0.000001506 -0.000001179 0.000000064 13 6 -0.000000875 0.000000810 0.000000087 14 6 0.000001598 -0.000000988 -0.000000570 15 6 0.000002029 -0.000000857 -0.000000697 16 6 0.000000502 -0.000002126 -0.000000741 17 6 -0.000000037 -0.000002981 -0.000001204 18 6 0.000000520 -0.000001764 -0.000001059 19 6 0.000001827 0.000000434 0.000000676 20 6 0.000000742 -0.000001138 -0.000000643 21 6 0.000000194 -0.000001879 -0.000001207 22 6 0.000000350 -0.000001143 -0.000000971 23 6 0.000000667 0.000000123 -0.000000378 24 6 0.000001027 0.000000894 -0.000000012 25 6 0.000001084 0.000000207 -0.000000209 26 6 0.000000082 0.000000502 -0.000000097 27 6 0.000001078 0.000001574 0.000000472 28 6 0.000000013 0.000002303 0.000001296 29 6 0.000000739 0.000001624 0.000000149 30 6 -0.000000177 0.000000076 0.000000366 31 6 -0.000000713 -0.000000252 0.000000075 32 1 -0.000003086 0.000003413 0.000002512 33 1 -0.000002677 0.000001085 0.000001171 34 1 0.000000432 0.000000743 0.000000021 35 1 0.000000139 -0.000001744 -0.000000980 36 1 -0.000000040 -0.000003799 -0.000001652 37 1 -0.000000558 -0.000002627 -0.000001042 38 1 -0.000000120 -0.000001666 -0.000000643 39 1 0.000001985 0.000001640 0.000000185 40 1 0.000001669 0.000000594 -0.000000322 41 1 0.000000988 0.000002538 0.000000705 42 1 0.000000294 0.000001858 0.000000853 43 1 -0.000000845 -0.000000390 0.000000066 44 1 -0.000002224 -0.000000866 -0.000000175 45 1 -0.000001673 -0.000000603 0.000000367 46 1 0.000002616 -0.000000074 -0.000000985 47 1 0.000002571 -0.000001921 -0.000001646 48 1 0.000002385 -0.000000709 -0.000001098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003799 RMS 0.000001470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000699 RMS 0.000000171 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= -3.18D-12 DEPred=-4.25D-11 R= 7.49D-02 Trust test= 7.49D-02 RLast= 1.31D-04 DXMaxT set to 1.06D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00157 0.00269 0.00286 0.00339 0.00739 Eigenvalues --- 0.00968 0.01045 0.01253 0.01301 0.01627 Eigenvalues --- 0.01719 0.01794 0.01866 0.02087 0.02100 Eigenvalues --- 0.02150 0.02157 0.02184 0.02188 0.02200 Eigenvalues --- 0.02206 0.02210 0.02216 0.02226 0.02234 Eigenvalues --- 0.02244 0.02263 0.02268 0.02292 0.02383 Eigenvalues --- 0.02449 0.02492 0.02906 0.03712 0.04529 Eigenvalues --- 0.04798 0.05082 0.05418 0.05478 0.05573 Eigenvalues --- 0.05663 0.05956 0.06704 0.06859 0.07209 Eigenvalues --- 0.07458 0.08442 0.08711 0.09470 0.12705 Eigenvalues --- 0.15400 0.15674 0.15710 0.15971 0.15996 Eigenvalues --- 0.15999 0.16000 0.16002 0.16006 0.16007 Eigenvalues --- 0.16027 0.16032 0.16197 0.17086 0.17237 Eigenvalues --- 0.18872 0.19686 0.20549 0.22020 0.22266 Eigenvalues --- 0.22846 0.22987 0.23227 0.23531 0.24132 Eigenvalues --- 0.24466 0.24663 0.24775 0.24873 0.24951 Eigenvalues --- 0.25016 0.25161 0.25601 0.25965 0.26568 Eigenvalues --- 0.28115 0.29410 0.29449 0.30584 0.31208 Eigenvalues --- 0.33131 0.33855 0.34443 0.34579 0.34627 Eigenvalues --- 0.34685 0.34906 0.34961 0.35342 0.35401 Eigenvalues --- 0.35493 0.35512 0.35544 0.35582 0.35597 Eigenvalues --- 0.35619 0.35809 0.36069 0.36354 0.37306 Eigenvalues --- 0.38539 0.39878 0.40471 0.42116 0.42537 Eigenvalues --- 0.43083 0.43710 0.45813 0.46052 0.46529 Eigenvalues --- 0.46931 0.46983 0.47292 0.47359 0.47703 Eigenvalues --- 0.48070 0.49056 0.50029 0.50760 0.52560 Eigenvalues --- 0.52979 0.53737 0.54179 0.56116 0.60248 Eigenvalues --- 0.65236 0.69584 1.30229 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-2.44143495D-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= 1.57292015D-03 Quartic linear search produced a step of -0.53053. Iteration 1 RMS(Cart)= 0.00003591 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27812 -0.00000 -0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 -0.00000 0.00000 0.00000 0.00000 3.24509 R3 2.55847 -0.00000 0.00000 -0.00000 0.00000 2.55847 R4 2.53827 0.00000 -0.00000 0.00000 0.00000 2.53827 R5 2.65472 0.00000 0.00000 0.00000 0.00000 2.65472 R6 1.84069 -0.00000 -0.00000 0.00000 -0.00000 1.84069 R7 2.54744 0.00000 0.00000 0.00000 0.00000 2.54744 R8 2.54279 -0.00000 -0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 0.00000 -0.00000 0.00000 -0.00000 2.73856 R10 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R11 2.56916 -0.00000 -0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 0.00000 -0.00000 0.00000 0.00000 2.49454 R13 2.45928 -0.00000 0.00000 -0.00000 -0.00000 2.45928 R14 2.61010 -0.00000 -0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 -0.00000 -0.00000 -0.00000 -0.00000 2.18792 R16 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R17 2.04379 0.00000 -0.00000 0.00000 0.00000 2.04379 R18 2.92940 -0.00000 -0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.94809 -0.00000 -0.00000 -0.00000 -0.00000 2.94809 R22 2.87996 0.00000 0.00000 -0.00000 0.00000 2.87996 R23 2.89993 -0.00000 0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 0.00000 -0.00000 -0.00000 -0.00000 2.84705 R25 2.06562 0.00000 -0.00000 0.00000 0.00000 2.06562 R26 2.06343 -0.00000 0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 0.00000 -0.00000 0.00000 0.00000 2.06373 R28 2.06416 0.00000 0.00000 -0.00000 0.00000 2.06416 R29 2.58320 -0.00000 0.00000 -0.00000 0.00000 2.58320 R30 2.04057 0.00000 0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 -0.00000 -0.00000 -0.00000 -0.00000 2.78605 R32 2.71805 0.00000 -0.00000 0.00000 0.00000 2.71805 R33 2.64731 -0.00000 -0.00000 -0.00000 -0.00000 2.64731 R34 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R35 2.61895 -0.00000 -0.00000 0.00000 0.00000 2.61895 R36 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R37 2.64540 -0.00000 0.00000 -0.00000 -0.00000 2.64540 R38 2.04852 0.00000 0.00000 -0.00000 0.00000 2.04852 R39 2.64358 -0.00000 0.00000 -0.00000 0.00000 2.64358 R40 2.62105 -0.00000 -0.00000 0.00000 -0.00000 2.62105 R41 2.04872 0.00000 0.00000 -0.00000 0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63477 0.00000 -0.00000 0.00000 0.00000 2.63477 R44 2.63587 0.00000 0.00000 -0.00000 0.00000 2.63587 R45 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R46 2.04525 -0.00000 -0.00000 -0.00000 -0.00000 2.04525 R47 2.61831 -0.00000 -0.00000 -0.00000 -0.00000 2.61831 R48 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R49 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61670 -0.00000 -0.00000 0.00000 -0.00000 2.61669 R51 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 A1 1.56220 0.00000 0.00000 0.00000 0.00000 1.56220 A2 1.87019 -0.00000 0.00000 -0.00000 0.00000 1.87019 A3 1.91396 -0.00000 -0.00000 0.00000 -0.00000 1.91396 A4 2.11009 0.00000 0.00000 0.00000 0.00000 2.11010 A5 2.25696 -0.00000 -0.00000 -0.00000 -0.00000 2.25696 A6 1.79034 0.00000 0.00000 0.00000 0.00000 1.79034 A7 1.78701 0.00000 0.00000 0.00000 0.00000 1.78701 A8 1.95473 0.00000 -0.00000 0.00000 -0.00000 1.95473 A9 2.00678 -0.00000 -0.00000 -0.00000 -0.00000 2.00678 A10 2.12408 0.00000 -0.00000 0.00000 0.00000 2.12408 A11 2.15231 0.00000 0.00000 -0.00000 0.00000 2.15231 A12 1.92665 -0.00000 -0.00000 -0.00000 -0.00000 1.92665 A13 2.14307 0.00000 0.00000 0.00000 0.00000 2.14307 A14 2.21343 -0.00000 -0.00000 -0.00000 -0.00000 2.21343 A15 1.94488 0.00000 0.00000 0.00000 0.00000 1.94488 A16 1.90357 -0.00000 -0.00000 -0.00000 -0.00000 1.90357 A17 1.85871 -0.00000 0.00000 -0.00000 0.00000 1.85871 A18 1.93203 -0.00000 -0.00000 -0.00000 -0.00000 1.93203 A19 1.91832 -0.00000 -0.00000 0.00000 0.00000 1.91832 A20 1.90455 0.00000 -0.00000 0.00000 0.00000 1.90455 A21 1.91323 0.00000 -0.00000 0.00000 0.00000 1.91323 A22 1.93146 -0.00000 0.00000 -0.00000 -0.00000 1.93146 A23 1.86668 0.00000 -0.00000 0.00000 0.00000 1.86668 A24 1.92012 -0.00000 -0.00000 -0.00000 -0.00000 1.92012 A25 1.90626 -0.00000 0.00000 -0.00000 0.00000 1.90626 A26 1.92525 0.00000 0.00000 0.00000 0.00000 1.92525 A27 1.93770 0.00000 0.00000 0.00000 0.00000 1.93770 A28 1.92767 0.00000 -0.00000 0.00000 0.00000 1.92767 A29 1.88702 -0.00000 -0.00000 -0.00000 -0.00000 1.88702 A30 1.91087 -0.00000 -0.00000 -0.00000 -0.00000 1.91087 A31 1.91011 0.00000 0.00000 0.00000 0.00000 1.91011 A32 1.88964 0.00000 -0.00000 0.00000 0.00000 1.88964 A33 1.91705 -0.00000 -0.00000 0.00000 -0.00000 1.91705 A34 1.92474 0.00000 0.00000 -0.00000 0.00000 1.92474 A35 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A36 1.90015 -0.00000 -0.00000 -0.00000 -0.00000 1.90015 A37 1.89871 -0.00000 -0.00000 -0.00000 -0.00000 1.89871 A38 1.89408 -0.00000 0.00000 -0.00000 0.00000 1.89408 A39 1.98777 -0.00000 0.00000 -0.00000 0.00000 1.98777 A40 2.13580 0.00000 0.00000 0.00000 0.00000 2.13580 A41 2.15943 -0.00000 -0.00000 0.00000 -0.00000 2.15943 A42 1.92602 -0.00000 -0.00000 -0.00000 -0.00000 1.92602 A43 2.11003 0.00000 0.00000 0.00000 0.00000 2.11004 A44 2.24687 0.00000 -0.00000 -0.00000 -0.00000 2.24687 A45 1.99397 0.00000 0.00000 -0.00000 0.00000 1.99397 A46 2.08477 -0.00000 -0.00000 0.00000 -0.00000 2.08477 A47 2.20435 -0.00000 -0.00000 0.00000 -0.00000 2.20435 A48 2.11087 -0.00000 -0.00000 0.00000 -0.00000 2.11087 A49 2.09072 0.00000 -0.00000 0.00000 -0.00000 2.09071 A50 2.08159 0.00000 0.00000 -0.00000 0.00000 2.08160 A51 2.10532 0.00000 -0.00000 0.00000 -0.00000 2.10532 A52 2.09789 -0.00000 -0.00000 -0.00000 -0.00000 2.09789 A53 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A54 2.08665 0.00000 -0.00000 0.00000 0.00000 2.08665 A55 2.10323 0.00000 -0.00000 0.00000 0.00000 2.10323 A56 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A57 2.09026 0.00000 0.00000 0.00000 0.00000 2.09026 A58 2.09188 0.00000 -0.00000 0.00000 -0.00000 2.09188 A59 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A60 2.08711 0.00000 0.00000 0.00000 0.00000 2.08711 A61 2.09303 -0.00000 -0.00000 -0.00000 -0.00000 2.09303 A62 2.10304 -0.00000 0.00000 0.00000 0.00000 2.10304 A63 2.10460 -0.00000 -0.00000 0.00000 -0.00000 2.10460 A64 2.08331 0.00000 -0.00000 -0.00000 -0.00000 2.08331 A65 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 A66 2.10619 0.00000 -0.00000 0.00000 0.00000 2.10619 A67 2.12969 -0.00000 0.00000 -0.00000 -0.00000 2.12969 A68 2.04686 0.00000 -0.00000 0.00000 0.00000 2.04686 A69 2.08798 -0.00000 -0.00000 -0.00000 -0.00000 2.08798 A70 2.09456 0.00000 -0.00000 0.00000 0.00000 2.09456 A71 2.10063 0.00000 0.00000 -0.00000 0.00000 2.10063 A72 2.06855 -0.00000 -0.00000 -0.00000 -0.00000 2.06855 A73 2.07361 -0.00000 -0.00000 -0.00000 -0.00000 2.07361 A74 2.14102 0.00000 0.00000 0.00000 0.00000 2.14102 A75 2.06273 -0.00000 -0.00000 -0.00000 -0.00000 2.06273 A76 2.09680 0.00000 -0.00000 0.00000 0.00000 2.09680 A77 2.12366 0.00000 0.00000 -0.00000 0.00000 2.12366 A78 2.07872 0.00000 0.00000 0.00000 0.00000 2.07872 A79 2.12408 -0.00000 0.00000 -0.00000 0.00000 2.12408 A80 2.08038 -0.00000 -0.00000 -0.00000 -0.00000 2.08038 A81 2.07886 0.00000 0.00000 -0.00000 0.00000 2.07886 A82 2.05521 0.00000 -0.00000 0.00000 0.00000 2.05521 A83 2.14905 -0.00000 0.00000 -0.00000 -0.00000 2.14905 A84 3.14111 0.00000 0.00000 -0.00000 0.00000 3.14111 A85 3.14239 0.00000 0.00000 -0.00000 0.00000 3.14239 D1 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D2 3.12117 0.00000 0.00001 0.00000 0.00001 3.12118 D3 0.00725 -0.00000 -0.00000 -0.00000 -0.00000 0.00725 D4 -3.11190 -0.00000 0.00000 -0.00000 0.00000 -3.11190 D5 1.22208 -0.00000 0.00001 0.00000 0.00001 1.22210 D6 -0.89884 0.00000 0.00001 0.00001 0.00001 -0.89882 D7 -2.99643 -0.00000 0.00001 0.00001 0.00001 -2.99641 D8 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00661 D9 3.08372 0.00000 -0.00000 0.00000 -0.00000 3.08372 D10 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D11 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D12 -3.07812 -0.00000 0.00000 -0.00001 -0.00000 -3.07812 D13 0.07136 -0.00000 0.00001 -0.00000 0.00000 0.07136 D14 -1.57689 -0.00000 0.00001 0.00000 0.00001 -1.57687 D15 2.56814 0.00000 0.00001 0.00001 0.00002 2.56816 D16 0.51501 0.00000 0.00001 0.00001 0.00002 0.51503 D17 1.48620 0.00000 0.00001 0.00001 0.00001 1.48621 D18 -0.65196 0.00000 0.00001 0.00001 0.00002 -0.65195 D19 -2.70509 0.00000 0.00001 0.00001 0.00002 -2.70507 D20 -0.00326 0.00000 -0.00000 0.00000 0.00000 -0.00326 D21 3.13163 -0.00000 -0.00000 -0.00000 -0.00000 3.13163 D22 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D23 -3.13612 0.00000 0.00000 0.00000 0.00000 -3.13612 D24 0.00556 0.00000 -0.00000 0.00000 0.00000 0.00557 D25 3.13887 0.00000 -0.00000 0.00000 0.00000 3.13887 D26 -0.00652 -0.00000 -0.00000 -0.00000 -0.00000 -0.00653 D27 -3.12782 -0.00000 -0.00001 -0.00000 -0.00001 -3.12782 D28 0.01247 0.00000 0.00000 -0.00000 0.00000 0.01247 D29 3.14082 0.00000 -0.00000 0.00000 -0.00000 3.14082 D30 0.94176 0.00000 0.00000 0.00000 0.00000 0.94176 D31 3.06948 -0.00000 0.00000 -0.00000 0.00000 3.06948 D32 -1.09818 -0.00000 0.00000 -0.00000 0.00000 -1.09818 D33 3.06347 0.00000 0.00000 -0.00000 -0.00000 3.06347 D34 -1.09199 -0.00000 0.00000 -0.00001 -0.00000 -1.09199 D35 1.02354 -0.00000 0.00000 -0.00001 -0.00000 1.02353 D36 -1.11453 0.00000 0.00000 -0.00000 -0.00000 -1.11453 D37 1.01320 -0.00000 0.00000 -0.00000 -0.00000 1.01319 D38 3.12872 -0.00000 0.00000 -0.00000 -0.00000 3.12872 D39 -1.00647 0.00000 0.00000 0.00000 0.00000 -1.00646 D40 1.11664 -0.00000 0.00000 0.00000 0.00000 1.11664 D41 -3.10193 -0.00000 -0.00000 0.00000 0.00000 -3.10192 D42 -3.12332 0.00000 0.00000 0.00000 0.00000 -3.12332 D43 -1.00021 -0.00000 0.00000 0.00000 0.00000 -1.00021 D44 1.06441 -0.00000 0.00000 0.00000 0.00000 1.06441 D45 1.05575 0.00000 0.00000 0.00000 0.00000 1.05575 D46 -3.10433 -0.00000 0.00000 0.00000 0.00000 -3.10433 D47 -1.03971 0.00000 -0.00000 0.00000 0.00000 -1.03971 D48 -0.02296 -0.00000 0.00000 -0.00000 -0.00000 -0.02296 D49 -3.13182 -0.00000 0.00000 0.00000 0.00000 -3.13182 D50 2.04625 0.00000 0.00000 0.00000 0.00000 2.04625 D51 -1.06261 0.00000 -0.00000 0.00000 0.00000 -1.06261 D52 -2.12453 -0.00000 -0.00000 -0.00000 -0.00000 -2.12453 D53 1.04980 -0.00000 -0.00000 0.00000 0.00000 1.04980 D54 1.01251 0.00000 -0.00001 -0.00000 -0.00001 1.01250 D55 3.10675 0.00000 -0.00001 -0.00000 -0.00001 3.10674 D56 -1.08237 0.00000 -0.00001 -0.00000 -0.00001 -1.08238 D57 -1.12039 -0.00000 -0.00001 -0.00000 -0.00001 -1.12040 D58 0.97385 -0.00000 -0.00001 -0.00000 -0.00001 0.97384 D59 3.06792 -0.00000 -0.00001 -0.00000 -0.00001 3.06791 D60 3.09419 -0.00000 -0.00001 -0.00000 -0.00001 3.09418 D61 -1.09476 -0.00000 -0.00001 -0.00000 -0.00001 -1.09476 D62 0.99931 0.00000 -0.00000 -0.00000 -0.00001 0.99930 D63 2.35135 -0.00000 -0.00002 -0.00001 -0.00003 2.35132 D64 -0.81222 -0.00000 -0.00002 -0.00001 -0.00002 -0.81224 D65 -1.79294 -0.00000 -0.00002 -0.00001 -0.00003 -1.79297 D66 1.32667 0.00000 -0.00001 -0.00001 -0.00002 1.32665 D67 0.28833 -0.00000 -0.00002 -0.00001 -0.00003 0.28830 D68 -2.87523 -0.00000 -0.00001 -0.00001 -0.00002 -2.87526 D69 -0.01256 0.00000 0.00000 0.00000 0.00000 -0.01256 D70 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13984 D71 3.10435 0.00000 -0.00000 0.00000 -0.00000 3.10435 D72 -0.02294 -0.00000 -0.00000 0.00000 -0.00000 -0.02294 D73 2.85947 -0.00000 -0.00002 -0.00001 -0.00003 2.85944 D74 -0.28354 -0.00000 -0.00002 -0.00001 -0.00003 -0.28357 D75 -0.29711 -0.00000 -0.00002 -0.00001 -0.00003 -0.29714 D76 2.84307 -0.00000 -0.00002 -0.00001 -0.00003 2.84304 D77 3.12846 -0.00000 -0.00000 0.00000 -0.00000 3.12845 D78 -0.03199 -0.00000 -0.00000 -0.00000 -0.00000 -0.03200 D79 -0.01173 0.00000 -0.00000 0.00000 -0.00000 -0.01173 D80 3.11100 -0.00000 -0.00000 -0.00000 -0.00000 3.11100 D81 -3.13189 0.00000 0.00000 0.00000 0.00000 -3.13189 D82 0.00216 0.00000 0.00000 0.00000 0.00000 0.00216 D83 0.00832 0.00000 0.00000 -0.00000 0.00000 0.00832 D84 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D85 0.00697 -0.00000 0.00000 -0.00000 -0.00000 0.00697 D86 3.13916 -0.00000 -0.00000 -0.00000 -0.00000 3.13916 D87 -3.11596 0.00000 0.00000 0.00000 0.00000 -3.11596 D88 0.01623 0.00000 0.00000 0.00000 0.00000 0.01623 D89 3.13914 0.00000 0.00000 -0.00000 0.00000 3.13914 D90 0.00129 0.00000 0.00000 0.00000 0.00000 0.00129 D91 0.00689 0.00000 0.00000 0.00000 0.00000 0.00689 D92 -3.13096 0.00000 0.00000 0.00000 0.00000 -3.13095 D93 3.14069 0.00000 -0.00000 0.00000 -0.00000 3.14069 D94 0.00238 0.00000 -0.00000 0.00000 -0.00000 0.00238 D95 -0.00465 0.00000 -0.00000 0.00000 -0.00000 -0.00465 D96 3.14022 0.00000 -0.00000 -0.00000 -0.00000 3.14022 D97 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D98 -3.13421 0.00000 0.00000 -0.00000 -0.00000 -3.13421 D99 3.13807 -0.00000 -0.00000 0.00000 -0.00000 3.13807 D100 0.00408 0.00000 -0.00000 -0.00000 -0.00000 0.00408 D101 -3.11014 0.00000 -0.00000 0.00000 0.00000 -3.11014 D102 0.02546 0.00000 -0.00000 0.00000 -0.00000 0.02546 D103 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D104 3.13583 -0.00000 -0.00000 -0.00000 -0.00000 3.13583 D105 -0.02050 0.00000 0.00000 -0.00000 0.00000 -0.02050 D106 3.10838 -0.00000 -0.00000 -0.00000 -0.00000 3.10838 D107 -3.13041 0.00000 0.00000 0.00000 0.00000 -3.13041 D108 -0.00154 -0.00000 -0.00000 0.00000 0.00000 -0.00154 D109 3.14065 -0.00000 -0.00000 -0.00000 -0.00000 3.14065 D110 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D111 0.00507 0.00000 0.00000 0.00000 0.00000 0.00507 D112 -3.13437 0.00000 0.00000 0.00000 0.00000 -3.13437 D113 -3.14079 0.00000 -0.00000 0.00000 0.00000 -3.14079 D114 -0.00006 0.00000 -0.00000 0.00000 0.00000 -0.00006 D115 -0.00135 -0.00000 -0.00000 0.00000 -0.00000 -0.00135 D116 3.13938 -0.00000 -0.00000 0.00000 -0.00000 3.13938 D117 0.00006 0.00000 0.00000 -0.00000 0.00000 0.00006 D118 3.14050 0.00000 0.00000 -0.00000 0.00000 3.14050 D119 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D120 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D121 3.13044 -0.00000 -0.00000 -0.00000 -0.00000 3.13044 D122 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D123 -0.01003 -0.00000 -0.00000 -0.00000 -0.00000 -0.01003 D124 -3.13907 0.00000 0.00000 -0.00000 -0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000223 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-3.212650D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963051 7.943650 6.660937 2 9 0 -2.017629 10.800376 2.891129 3 9 0 2.343928 9.541030 -0.062674 4 8 0 1.107471 8.410683 4.434448 5 7 0 1.136140 11.165386 5.059634 6 7 0 2.178839 10.894602 5.869995 7 7 0 2.712407 12.542388 4.419273 8 7 0 -0.481838 7.355696 6.489843 9 7 0 3.710792 4.230011 12.044744 10 6 0 3.096918 11.744531 5.450739 11 6 0 1.473337 12.143695 4.199509 12 6 0 -0.086403 10.390982 5.135927 13 6 0 -0.045355 9.171873 4.179311 14 6 0 -1.329320 8.305115 4.363564 15 6 0 -1.300526 7.076318 3.444784 16 6 0 -1.461614 7.858344 5.796295 17 6 0 -2.194842 7.254269 8.033336 18 6 0 -0.875557 7.013304 7.768701 19 6 0 2.937358 4.702969 11.324598 20 6 0 0.107872 6.426481 8.697198 21 6 0 -0.142382 6.376811 10.074664 22 6 0 0.779899 5.809684 10.939794 23 6 0 1.975701 5.289833 10.430398 24 6 0 2.242062 5.342087 9.058061 25 6 0 1.310277 5.908290 8.200765 26 6 0 0.057529 9.665804 2.741240 27 6 0 1.171734 9.358332 1.961517 28 6 0 1.260269 9.850200 0.668264 29 6 0 0.278755 10.647972 0.102634 30 6 0 -0.837669 10.960972 0.871635 31 6 0 -0.925919 10.468052 2.162613 32 1 0 4.074866 11.795184 5.907744 33 1 0 0.791947 12.527173 3.452280 34 1 0 0.984174 7.984370 5.301531 35 1 0 -2.195667 8.924072 4.116265 36 1 0 -2.751495 7.048867 8.935538 37 1 0 -1.056058 6.799270 10.478829 38 1 0 0.585263 5.774303 12.005622 39 1 0 3.171118 4.938381 8.671754 40 1 0 1.505845 5.946548 7.135435 41 1 0 1.964092 8.743472 2.368315 42 1 0 0.391091 11.011741 -0.911547 43 1 0 -1.638647 11.580998 0.486647 44 1 0 -0.933325 11.037686 4.900443 45 1 0 -0.173316 10.049988 6.169143 46 1 0 -0.411196 6.478194 3.653659 47 1 0 -2.187132 6.460162 3.608856 48 1 0 -1.280106 7.382858 2.396573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823501 0.000000 3 F 8.713357 5.416095 0.000000 4 O 4.663102 4.225958 4.799023 0.000000 5 N 5.454092 3.844725 5.507752 2.824901 0.000000 6 N 5.981032 5.147122 6.087362 3.062430 1.348047 7 N 7.640960 5.267169 5.406642 4.432498 2.188793 8 N 2.555657 5.212985 7.462983 2.804202 4.379165 9 N 9.344339 12.640142 13.291532 9.064872 10.174479 10 C 7.254964 5.796691 5.984993 4.013140 2.081591 11 C 6.586391 3.962727 5.069319 3.758249 1.345588 12 C 4.073106 2.989374 5.801240 2.416401 1.449184 13 C 4.022431 2.863791 4.882559 1.404818 2.478910 14 C 2.842122 2.977945 5.883181 2.440107 3.839812 15 C 3.722888 3.832672 5.626643 2.925476 5.026485 16 C 1.734703 4.171894 7.186175 2.959714 4.269371 17 C 1.717227 6.248886 9.559032 5.019418 5.935923 18 C 2.539747 6.279885 8.836567 4.123386 5.350304 19 C 8.189419 11.526217 12.386645 8.035533 9.179161 20 C 3.984812 7.573583 9.562203 4.807005 6.061883 21 C 4.697306 8.642202 10.906862 6.124606 7.050928 22 C 6.072240 9.874927 11.722775 7.013703 7.961579 23 C 6.755949 10.156443 11.327525 6.815052 8.004504 24 C 6.293452 9.271944 10.041380 5.664043 7.149916 25 C 4.977458 7.949824 9.085684 4.526394 6.126507 26 C 5.239632 2.369810 3.620100 2.354711 2.964304 27 C 6.417345 3.621561 2.346225 2.649067 3.586787 28 C 7.575190 4.072908 1.343195 4.034811 4.585767 29 C 7.799615 3.615565 2.348954 4.945386 5.057141 30 C 6.865675 2.344451 3.607177 4.793869 4.634333 31 C 5.545939 1.353885 4.062410 3.678136 3.623686 32 H 8.058156 6.870815 6.612356 4.736125 3.122826 33 H 6.738262 3.345211 4.866271 4.243784 2.134601 34 H 4.174953 4.769774 5.748636 0.974052 3.193817 35 H 2.832924 2.247926 6.200975 3.357905 4.124848 36 H 2.453406 7.151731 10.636825 6.083253 6.861637 37 H 4.418431 8.631725 11.410541 6.619067 7.296326 38 H 6.772167 10.728953 12.764204 8.034045 8.809880 39 H 7.120607 9.731480 9.907515 5.854082 7.480918 40 H 4.917783 7.347697 8.089219 3.677770 5.628668 41 H 6.583545 4.512016 2.586519 2.261295 3.714077 42 H 8.832099 4.506323 2.587884 5.988186 6.019444 43 H 7.287401 2.556273 4.508229 5.759966 5.365109 44 H 4.097827 2.295512 6.132936 3.359039 2.079503 45 H 3.530034 3.835355 6.740260 2.708672 2.046900 46 H 4.207523 4.673685 5.548225 2.578855 5.132327 47 H 3.481090 4.402422 6.595633 3.916700 5.940372 48 H 4.618613 3.530999 4.882543 3.303012 5.218971 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470712 6.433680 0.000000 9 N 9.213641 11.324319 7.629219 0.000000 10 C 1.319479 1.359539 5.757526 10.016275 0.000000 11 C 2.201929 1.320056 5.656259 11.365752 2.088283 12 C 2.433888 3.602149 3.347001 10.005399 3.473433 13 C 3.282263 4.361560 2.971123 10.019765 4.255465 14 C 4.613238 5.856035 2.478041 10.050360 5.709914 15 C 5.706743 6.850633 3.165546 10.352492 6.719641 16 C 4.741012 6.423310 1.301393 8.886040 6.000173 17 C 6.087787 8.068875 2.308038 7.753325 7.405065 18 C 5.291399 7.393438 1.381204 6.860457 6.598335 19 C 8.286396 10.449431 6.488661 1.157800 9.171220 20 C 5.678564 7.904971 2.466499 5.386240 6.910539 21 C 6.593765 8.840113 3.731540 4.830830 7.790132 22 C 7.315483 9.569801 4.876905 3.508051 8.409561 23 C 7.228553 9.448593 5.082840 2.596128 8.229049 24 C 6.402983 8.578107 4.250883 3.509153 7.398300 25 C 5.572270 7.763820 2.869480 4.832729 6.694508 26 C 3.974797 4.258980 4.436162 11.377582 4.571693 27 C 4.318633 4.307256 5.220209 11.593876 4.644885 28 C 5.384474 4.840109 6.568734 12.923463 5.462036 29 C 6.077302 5.305172 7.225927 13.985103 6.143836 30 C 5.838435 5.262096 6.684974 13.814221 6.087950 31 C 4.854498 4.757395 5.348728 12.572541 5.350177 32 H 2.099378 2.151779 6.388383 9.748188 1.080648 33 H 3.230186 2.150226 6.131353 12.296056 3.149486 34 H 3.196846 4.953857 1.989097 8.185389 4.315641 35 H 5.108312 6.105179 3.321277 10.944462 6.143880 36 H 6.963866 8.968258 3.350659 7.705470 8.270249 37 H 6.962590 9.159856 4.068335 5.637024 8.184406 38 H 8.148796 10.386742 5.836380 3.486446 9.215125 39 H 6.656653 8.724387 4.893693 3.488567 7.530213 40 H 5.151456 7.234531 2.520589 5.648859 6.243903 41 H 4.115245 4.381571 4.989538 10.819223 4.448706 42 H 7.014205 6.012407 8.301159 14.995924 6.952494 43 H 6.635118 5.943189 7.431672 14.705208 6.862546 44 H 3.262831 3.973287 4.035725 10.906571 4.128597 45 H 2.517042 4.195414 2.730796 9.136801 3.752601 46 H 5.578986 6.864220 2.969670 9.615375 6.578044 47 H 6.621081 7.852116 3.465558 10.532013 7.696640 48 H 6.030034 6.830244 4.170470 11.310911 6.892784 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337448 1.550170 0.000000 14 C 4.755680 2.547985 1.560060 0.000000 15 C 5.825996 3.914212 2.550751 1.534577 0.000000 16 C 5.433958 2.956611 2.519085 1.506594 2.483368 17 C 7.215279 4.762296 4.811550 3.914158 4.678277 18 C 6.676627 4.354650 4.269939 3.670101 4.345207 19 C 10.405511 8.932876 8.939956 8.923901 9.256561 20 C 7.401368 5.332698 5.288853 4.937122 5.476653 21 C 8.389574 6.364576 6.525103 6.143602 6.766528 22 C 9.275344 7.444706 7.595360 7.343214 7.880844 23 C 9.276409 7.635798 7.630923 7.538008 7.919848 24 C 8.393947 6.804134 6.610730 6.600956 6.860493 25 C 7.410595 5.607002 5.353579 5.237973 5.549768 26 C 3.204840 2.506217 1.524008 2.531157 3.007445 27 C 3.585780 3.567373 2.536667 3.624136 3.676919 28 C 4.216065 4.697444 3.806866 4.769539 4.686273 29 C 4.522012 5.053061 4.347782 5.121563 5.140117 30 C 4.220702 4.367319 3.843092 4.414619 4.682506 31 C 3.565551 3.090522 2.553927 3.112108 3.645292 32 H 3.131690 4.459108 5.181260 6.615913 7.564965 33 H 1.081526 2.858230 3.533792 4.812067 5.838691 34 H 4.330556 2.639193 1.931184 2.516926 3.080896 35 H 4.882057 2.764150 2.165461 1.093078 2.160176 36 H 8.138578 5.719221 5.869587 4.950120 5.679299 37 H 8.624998 6.510548 6.806960 6.303865 7.043742 38 H 10.114012 8.304070 8.555250 8.274762 8.862245 39 H 8.648698 7.269413 6.960617 7.081620 7.203303 40 H 6.857503 5.127015 4.641940 4.613488 4.772106 41 H 3.893023 3.818180 2.738816 3.875531 3.820461 42 H 5.345602 6.097974 5.430693 6.173526 6.109561 43 H 4.877132 5.043948 4.688095 5.085035 5.399726 44 H 2.739815 1.091309 2.188557 2.812827 4.236297 45 H 3.312783 1.091497 2.178737 2.764244 4.187534 46 H 5.995608 4.196727 2.768764 2.164384 1.091919 47 H 6.786048 4.711301 3.502285 2.170087 1.092080 48 H 5.787711 4.240023 2.811288 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737537 6.609162 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228441 0.000000 21 C 4.715904 3.024822 2.502026 3.721409 1.400894 22 C 5.973020 4.402659 3.774264 2.455102 2.421011 23 C 6.315638 5.195993 4.264347 1.438328 2.790114 24 C 5.539665 4.938889 3.764966 2.455422 2.420930 25 C 4.155426 3.758397 2.487088 3.722704 1.400266 26 C 3.861097 6.236581 5.760362 10.324591 6.780058 27 C 4.887741 7.254508 6.588925 10.604580 7.422732 28 C 6.137821 8.539375 7.938888 11.952576 8.804184 29 C 6.574853 8.973958 8.562233 12.974733 9.576885 30 C 5.853878 8.177501 7.947014 12.754523 9.093684 31 C 4.505685 6.812045 6.585290 11.493610 7.752666 32 H 6.794390 8.027907 7.129953 8.996429 7.234712 33 H 5.689545 7.596743 7.198251 11.304616 8.074378 34 H 2.498511 4.254639 3.238595 7.131610 3.837380 35 H 2.120639 4.258131 4.328280 9.804372 5.703438 36 H 3.489110 1.079825 2.209506 6.601053 2.936009 37 H 4.817908 2.735743 2.724553 4.588810 2.160535 38 H 6.862118 5.069353 4.649797 2.672808 3.405716 39 H 6.185196 5.879153 4.636419 2.673508 3.405666 40 H 3.775456 4.026344 2.685157 4.598349 2.150295 41 H 4.926456 7.183796 6.342024 9.873597 6.990620 42 H 7.640129 10.040745 9.640467 14.000261 10.650484 43 H 6.487054 8.716791 8.629858 13.627483 9.850510 44 H 3.345125 5.071556 4.942256 9.817362 6.063221 45 H 2.569442 3.921457 3.503310 8.052679 4.427182 46 H 2.756643 4.792208 4.175589 8.556141 5.070443 47 H 2.695585 4.495185 4.396647 9.427662 5.582061 48 H 3.437607 5.711949 5.399999 10.231248 6.522194 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428475 1.398923 0.000000 25 C 2.416863 2.791650 2.407601 1.387000 0.000000 26 C 8.039685 9.088882 9.052715 7.960462 6.744976 27 C 8.742969 9.662086 9.429792 8.224158 7.130932 28 C 10.124832 11.048116 10.798521 9.574743 8.501748 29 C 10.856406 11.878730 11.758060 10.592765 9.439722 30 C 10.305032 11.424540 11.465025 10.395874 9.157478 31 C 8.941629 10.082119 10.177899 9.157447 7.889948 32 H 8.031635 8.485550 8.196370 7.411217 6.896116 33 H 9.086027 10.059209 10.122969 9.227843 8.162499 34 H 5.161024 6.046570 5.877834 4.761877 3.580783 35 H 6.797575 8.069322 8.395015 7.546218 6.170066 36 H 2.925190 4.245393 5.260721 5.278610 4.282383 37 H 1.084724 2.136002 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156237 3.408799 3.875634 39 H 3.875115 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332235 9.136722 8.770686 7.509954 6.517914 42 H 11.935828 12.948624 12.801989 11.617408 10.484481 43 H 11.011469 12.183010 12.309365 11.289512 10.019151 44 H 7.008702 8.169511 8.490032 7.733610 6.498967 45 H 5.361556 6.453520 6.740597 6.028619 4.845844 46 H 6.427429 7.413055 7.282422 6.126833 4.895348 47 H 6.781933 7.935304 8.076651 7.110675 5.798453 48 H 7.826852 8.927772 8.917588 7.806782 6.524804 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540758 5.471666 6.257561 7.030352 7.084582 33 H 3.038483 3.522523 3.890534 3.874905 3.430505 34 H 3.200153 3.616440 5.002470 5.883954 5.639436 35 H 2.741851 4.021306 4.968895 5.020341 4.064572 36 H 7.287544 8.328404 9.606744 10.007805 9.164815 37 H 8.326306 9.168231 10.531892 11.147182 10.472136 38 H 10.062358 10.680508 12.066659 12.865758 12.364948 39 H 8.198411 8.280143 9.582962 10.695560 10.638788 40 H 5.936281 6.206555 7.557983 8.548065 8.358929 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874755 3.381178 2.166665 1.083613 44 H 2.743357 3.986074 4.912567 4.963868 4.030674 45 H 3.457080 4.471204 5.688124 6.112649 5.416165 46 H 3.348592 3.696512 4.803832 5.520222 5.293092 47 H 4.008416 4.732345 5.658976 5.992657 5.437896 48 H 2.668315 3.178567 3.940601 4.284061 3.914599 31 32 33 34 35 31 C 0.000000 32 H 6.387107 0.000000 33 H 2.975615 4.164453 0.000000 34 H 4.435080 4.943902 4.908537 0.000000 35 H 2.795155 7.125465 4.727478 3.521261 0.000000 36 H 7.803594 8.848404 8.522555 5.294941 5.201031 37 H 9.090454 8.495902 9.251832 5.689590 6.804095 38 H 11.009077 9.252700 10.899708 7.070245 8.938488 39 H 9.472692 7.447970 9.512787 5.041743 8.089535 40 H 7.147478 6.504893 7.574953 2.790710 5.628696 41 H 3.371744 5.127949 4.106738 3.184373 4.515700 42 H 3.388299 7.790167 4.636831 6.936790 6.027319 43 H 2.134360 7.878985 3.949433 6.557289 4.532511 44 H 2.796472 5.164342 2.700428 3.627728 2.583758 45 H 4.097984 4.600118 3.801253 2.521768 3.093848 46 H 4.290352 7.312730 6.170758 2.632699 3.062786 47 H 4.443586 8.541660 6.760773 3.904553 2.515629 48 H 3.114259 7.776417 5.645521 3.731964 2.484137 36 37 38 39 40 36 H 0.000000 37 H 2.306199 0.000000 38 H 4.709977 2.464870 0.000000 39 H 6.292938 4.959580 4.301173 0.000000 40 H 4.751886 4.297530 4.959422 2.479881 0.000000 41 H 8.260561 8.870269 10.178154 7.461164 5.546009 42 H 11.070018 12.230283 13.939932 11.681348 9.573545 43 H 9.652068 11.092703 13.090083 11.586810 9.265055 44 H 5.958054 7.006970 8.971782 8.262611 6.071608 45 H 4.827699 5.469900 7.274711 6.601275 4.537789 46 H 5.805249 6.863081 8.440597 6.354941 4.010044 47 H 5.388750 6.970714 8.869174 7.527256 5.132118 48 H 6.710782 8.106395 9.919721 8.072592 5.681665 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479968 5.961038 4.502696 0.000000 45 H 4.552120 7.167963 6.064812 1.778414 0.000000 46 H 3.524995 6.483657 6.129862 4.755634 4.375152 47 H 4.897459 6.913620 6.022623 4.918735 4.847409 48 H 3.518081 5.187037 4.626095 4.443804 4.750879 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775862 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361366 0.0722604 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9198103160 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000003 0.000014 -0.000017 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2905. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1106 588. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2905. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2751 387. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000041 -0.000003435 -0.000001458 2 9 -0.000001025 -0.000001407 -0.000000357 3 9 0.000001391 0.000003439 0.000001079 4 8 0.000000590 0.000000855 0.000000318 5 7 -0.000002121 0.000000725 0.000000966 6 7 -0.000002379 0.000001685 0.000001325 7 7 -0.000003213 0.000002368 0.000002302 8 7 0.000000590 -0.000001020 -0.000000805 9 7 0.000001158 0.000001242 0.000000100 10 6 -0.000002790 0.000002618 0.000002097 11 6 -0.000002999 0.000001460 0.000001614 12 6 -0.000001696 -0.000000392 0.000000443 13 6 -0.000000207 0.000000204 -0.000000014 14 6 0.000000705 -0.000001275 -0.000000724 15 6 0.000002102 -0.000000872 -0.000001023 16 6 0.000000681 -0.000001872 -0.000000873 17 6 0.000000006 -0.000003037 -0.000001365 18 6 0.000000414 -0.000001738 -0.000000903 19 6 0.000001177 0.000000684 0.000000103 20 6 0.000000626 -0.000001126 -0.000000770 21 6 0.000000055 -0.000001834 -0.000000778 22 6 0.000000102 -0.000001100 -0.000000644 23 6 0.000000986 0.000000028 -0.000000363 24 6 0.000001402 0.000000748 -0.000000065 25 6 0.000001251 0.000000191 -0.000000359 26 6 0.000000087 0.000000586 0.000000160 27 6 0.000000761 0.000001734 0.000000551 28 6 0.000000668 0.000002193 0.000000902 29 6 0.000000288 0.000001564 0.000000518 30 6 -0.000000300 0.000000211 0.000000222 31 6 -0.000000475 -0.000000240 0.000000051 32 1 -0.000003183 0.000003327 0.000002471 33 1 -0.000002840 0.000000964 0.000001249 34 1 0.000000594 0.000000703 0.000000126 35 1 0.000000195 -0.000001923 -0.000000897 36 1 -0.000000094 -0.000003816 -0.000001683 37 1 -0.000000508 -0.000002749 -0.000001056 38 1 -0.000000199 -0.000001668 -0.000000666 39 1 0.000001982 0.000001697 0.000000121 40 1 0.000001703 0.000000603 -0.000000275 41 1 0.000001062 0.000002397 0.000000735 42 1 0.000000338 0.000001880 0.000000752 43 1 -0.000000763 -0.000000382 0.000000057 44 1 -0.000002090 -0.000000991 0.000000149 45 1 -0.000001688 -0.000000660 0.000000264 46 1 0.000002615 -0.000000161 -0.000000886 47 1 0.000002656 -0.000001787 -0.000001672 48 1 0.000002342 -0.000000622 -0.000001039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003816 RMS 0.000001445 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 0.000000047 Search for a local minimum. Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 21 DE= -3.77D-11 DEPred=-3.21D-11 R= 1.17D+00 Trust test= 1.17D+00 RLast= 1.04D-04 DXMaxT set to 1.06D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00161 0.00243 0.00286 0.00327 0.00721 Eigenvalues --- 0.00927 0.01020 0.01243 0.01361 0.01625 Eigenvalues --- 0.01711 0.01794 0.01867 0.02085 0.02100 Eigenvalues --- 0.02150 0.02156 0.02185 0.02187 0.02203 Eigenvalues --- 0.02206 0.02210 0.02217 0.02225 0.02233 Eigenvalues --- 0.02244 0.02264 0.02268 0.02293 0.02380 Eigenvalues --- 0.02426 0.02490 0.02908 0.03749 0.04531 Eigenvalues --- 0.04804 0.05072 0.05425 0.05470 0.05571 Eigenvalues --- 0.05663 0.05976 0.06700 0.06840 0.07319 Eigenvalues --- 0.07463 0.08439 0.08737 0.09504 0.12729 Eigenvalues --- 0.15384 0.15546 0.15794 0.15973 0.15995 Eigenvalues --- 0.15999 0.16000 0.16001 0.16007 0.16007 Eigenvalues --- 0.16015 0.16032 0.16213 0.16849 0.17305 Eigenvalues --- 0.18870 0.19810 0.20627 0.22017 0.22237 Eigenvalues --- 0.22638 0.22931 0.23342 0.23531 0.24038 Eigenvalues --- 0.24471 0.24623 0.24739 0.24862 0.24974 Eigenvalues --- 0.25013 0.25121 0.25669 0.25967 0.26631 Eigenvalues --- 0.28262 0.29403 0.29526 0.30572 0.31421 Eigenvalues --- 0.33152 0.33928 0.34417 0.34594 0.34617 Eigenvalues --- 0.34696 0.34799 0.34961 0.35324 0.35406 Eigenvalues --- 0.35493 0.35519 0.35543 0.35583 0.35598 Eigenvalues --- 0.35624 0.35826 0.36076 0.36334 0.37239 Eigenvalues --- 0.38610 0.39796 0.40038 0.42137 0.42539 Eigenvalues --- 0.43095 0.43665 0.45812 0.46100 0.46482 Eigenvalues --- 0.46927 0.46968 0.47298 0.47379 0.47686 Eigenvalues --- 0.48076 0.49423 0.50062 0.51009 0.52481 Eigenvalues --- 0.52992 0.53794 0.54179 0.56177 0.60199 Eigenvalues --- 0.65383 0.69054 1.30239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-4.28892656D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.51603 0.48397 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001809 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 -0.00000 0.00000 3.27811 R2 3.24509 -0.00000 -0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 -0.00000 -0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 0.00000 -0.00000 0.00000 -0.00000 2.53827 R5 2.65472 0.00000 -0.00000 0.00000 0.00000 2.65472 R6 1.84069 -0.00000 0.00000 0.00000 0.00000 1.84069 R7 2.54744 0.00000 -0.00000 0.00000 -0.00000 2.54744 R8 2.54279 -0.00000 0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 0.00000 -0.00000 0.00000 -0.00000 2.49345 R11 2.56916 -0.00000 0.00000 -0.00000 0.00000 2.56916 R12 2.49454 0.00000 -0.00000 0.00000 0.00000 2.49454 R13 2.45928 -0.00000 0.00000 -0.00000 -0.00000 2.45928 R14 2.61010 0.00000 0.00000 -0.00000 0.00000 2.61010 R15 2.18792 -0.00000 0.00000 -0.00000 -0.00000 2.18792 R16 2.04213 0.00000 -0.00000 0.00000 0.00000 2.04213 R17 2.04379 0.00000 -0.00000 0.00000 0.00000 2.04379 R18 2.92940 -0.00000 0.00000 -0.00000 0.00000 2.92940 R19 2.06227 0.00000 -0.00000 0.00000 -0.00000 2.06227 R20 2.06263 0.00000 -0.00000 0.00000 -0.00000 2.06263 R21 2.94809 0.00000 0.00000 -0.00000 0.00000 2.94809 R22 2.87996 0.00000 -0.00000 0.00000 0.00000 2.87996 R23 2.89993 -0.00000 0.00000 -0.00000 0.00000 2.89993 R24 2.84705 0.00000 0.00000 0.00000 0.00000 2.84705 R25 2.06562 -0.00000 -0.00000 0.00000 0.00000 2.06562 R26 2.06343 -0.00000 0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 0.00000 -0.00000 0.00000 0.00000 2.06373 R28 2.06416 0.00000 -0.00000 0.00000 -0.00000 2.06416 R29 2.58320 0.00000 -0.00000 0.00000 0.00000 2.58320 R30 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R31 2.78605 -0.00000 0.00000 -0.00000 -0.00000 2.78605 R32 2.71805 0.00000 -0.00000 0.00000 0.00000 2.71805 R33 2.64731 0.00000 0.00000 -0.00000 0.00000 2.64731 R34 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R35 2.61895 -0.00000 -0.00000 -0.00000 -0.00000 2.61895 R36 2.04983 0.00000 -0.00000 0.00000 -0.00000 2.04983 R37 2.64540 0.00000 0.00000 -0.00000 0.00000 2.64540 R38 2.04852 0.00000 -0.00000 0.00000 -0.00000 2.04852 R39 2.64358 -0.00000 -0.00000 -0.00000 -0.00000 2.64358 R40 2.62105 -0.00000 0.00000 -0.00000 0.00000 2.62105 R41 2.04872 0.00000 -0.00000 0.00000 0.00000 2.04872 R42 2.04810 0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63477 0.00000 -0.00000 0.00000 0.00000 2.63477 R44 2.63587 0.00000 -0.00000 0.00000 0.00000 2.63587 R45 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R46 2.04525 -0.00000 0.00000 -0.00000 -0.00000 2.04525 R47 2.61831 0.00000 0.00000 -0.00000 0.00000 2.61831 R48 2.62919 -0.00000 -0.00000 0.00000 -0.00000 2.62919 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61669 0.00000 0.00000 -0.00000 0.00000 2.61669 R51 2.04773 0.00000 -0.00000 0.00000 0.00000 2.04773 A1 1.56220 0.00000 -0.00000 0.00000 0.00000 1.56220 A2 1.87019 0.00000 -0.00000 -0.00000 -0.00000 1.87019 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11010 0.00000 -0.00000 0.00000 -0.00000 2.11010 A5 2.25696 -0.00000 0.00000 -0.00000 0.00000 2.25696 A6 1.79034 0.00000 -0.00000 0.00000 0.00000 1.79034 A7 1.78701 0.00000 -0.00000 0.00000 0.00000 1.78701 A8 1.95473 -0.00000 0.00000 0.00000 0.00000 1.95473 A9 2.00678 -0.00000 0.00000 -0.00000 -0.00000 2.00678 A10 2.12408 0.00000 -0.00000 0.00000 0.00000 2.12408 A11 2.15231 0.00000 -0.00000 0.00000 -0.00000 2.15231 A12 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A13 2.14307 0.00000 -0.00000 0.00000 -0.00000 2.14307 A14 2.21343 0.00000 0.00000 -0.00000 0.00000 2.21343 A15 1.94488 -0.00000 -0.00000 0.00000 0.00000 1.94488 A16 1.90357 0.00000 0.00000 -0.00000 0.00000 1.90357 A17 1.85871 0.00000 -0.00000 -0.00000 -0.00000 1.85871 A18 1.93203 -0.00000 0.00000 -0.00000 0.00000 1.93203 A19 1.91832 0.00000 -0.00000 0.00000 -0.00000 1.91832 A20 1.90455 0.00000 -0.00000 0.00000 0.00000 1.90455 A21 1.91323 -0.00000 -0.00000 -0.00000 -0.00000 1.91323 A22 1.93146 -0.00000 0.00000 -0.00000 0.00000 1.93146 A23 1.86668 0.00000 -0.00000 0.00000 0.00000 1.86668 A24 1.92012 0.00000 0.00000 -0.00000 -0.00000 1.92012 A25 1.90626 -0.00000 -0.00000 0.00000 -0.00000 1.90626 A26 1.92525 -0.00000 -0.00000 0.00000 0.00000 1.92525 A27 1.93770 -0.00000 -0.00000 0.00000 0.00000 1.93770 A28 1.92767 0.00000 -0.00000 0.00000 0.00000 1.92767 A29 1.88702 0.00000 0.00000 -0.00000 -0.00000 1.88702 A30 1.91087 -0.00000 0.00000 -0.00000 -0.00000 1.91087 A31 1.91011 0.00000 -0.00000 0.00000 -0.00000 1.91011 A32 1.88964 -0.00000 -0.00000 -0.00000 -0.00000 1.88964 A33 1.91705 -0.00000 0.00000 -0.00000 -0.00000 1.91705 A34 1.92474 0.00000 -0.00000 0.00000 0.00000 1.92474 A35 1.92856 0.00000 -0.00000 0.00000 0.00000 1.92856 A36 1.90015 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0.00000 -0.00000 -0.00000 -0.00135 D116 3.13938 -0.00000 0.00000 -0.00000 -0.00000 3.13938 D117 0.00006 0.00000 -0.00000 0.00000 0.00000 0.00006 D118 3.14050 0.00000 -0.00000 0.00000 -0.00000 3.14050 D119 -3.14066 0.00000 -0.00000 0.00000 0.00000 -3.14066 D120 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D121 3.13044 -0.00000 0.00000 -0.00000 -0.00000 3.13044 D122 0.00140 0.00000 0.00000 -0.00000 -0.00000 0.00140 D123 -0.01003 -0.00000 0.00000 -0.00000 -0.00000 -0.01003 D124 -3.13907 0.00000 0.00000 -0.00000 0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.475184D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963059 7.943634 6.660932 2 9 0 -2.017628 10.800382 2.891132 3 9 0 2.343921 9.541028 -0.062679 4 8 0 1.107466 8.410673 4.434442 5 7 0 1.136150 11.165373 5.059636 6 7 0 2.178846 10.894584 5.870000 7 7 0 2.712426 12.542368 4.419281 8 7 0 -0.481841 7.355699 6.489842 9 7 0 3.710803 4.230041 12.044748 10 6 0 3.096930 11.744509 5.450748 11 6 0 1.473354 12.143681 4.199513 12 6 0 -0.086398 10.390976 5.135927 13 6 0 -0.045357 9.171869 4.179308 14 6 0 -1.329327 8.305117 4.363563 15 6 0 -1.300542 7.076322 3.444780 16 6 0 -1.461619 7.858341 5.796294 17 6 0 -2.194848 7.254257 8.033331 18 6 0 -0.875560 7.013301 7.768699 19 6 0 2.937367 4.702993 11.324601 20 6 0 0.107872 6.426485 8.697197 21 6 0 -0.142393 6.376794 10.074660 22 6 0 0.779890 5.809673 10.939792 23 6 0 1.975707 5.289851 10.430399 24 6 0 2.242078 5.342124 9.058066 25 6 0 1.310290 5.908321 8.200768 26 6 0 0.057525 9.665803 2.741239 27 6 0 1.171728 9.358329 1.961513 28 6 0 1.260264 9.850200 0.668261 29 6 0 0.278752 10.647977 0.102635 30 6 0 -0.837669 10.960978 0.871638 31 6 0 -0.925920 10.468056 2.162614 32 1 0 4.074877 11.795156 5.907755 33 1 0 0.791969 12.527162 3.452281 34 1 0 0.984170 7.984364 5.301526 35 1 0 -2.195670 8.924079 4.116269 36 1 0 -2.751501 7.048850 8.935532 37 1 0 -1.056080 6.799230 10.478823 38 1 0 0.585246 5.774276 12.005617 39 1 0 3.171144 4.938440 8.671761 40 1 0 1.505866 5.946594 7.135440 41 1 0 1.964086 8.743465 2.368308 42 1 0 0.391089 11.011749 -0.911545 43 1 0 -1.638646 11.581009 0.486652 44 1 0 -0.933315 11.037686 4.900445 45 1 0 -0.173313 10.049980 6.169142 46 1 0 -0.411217 6.478190 3.653653 47 1 0 -2.187153 6.460173 3.608849 48 1 0 -1.280120 7.382864 2.396570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823509 0.000000 3 F 8.713360 5.416095 0.000000 4 O 4.663105 4.225958 4.799023 0.000000 5 N 5.454105 3.844729 5.507751 2.824900 0.000000 6 N 5.981041 5.147127 6.087368 3.062433 1.348047 7 N 7.640973 5.267177 5.406644 4.432496 2.188793 8 N 2.555657 5.212983 7.462983 2.804199 4.379155 9 N 9.344340 12.640134 13.291529 9.064867 10.174451 10 C 7.254974 5.796698 5.985000 4.013141 2.081592 11 C 6.586405 3.962734 5.069316 3.758246 1.345588 12 C 4.073119 2.989375 5.801238 2.416401 1.449184 13 C 4.022437 2.863792 4.882559 1.404818 2.478910 14 C 2.842121 2.977945 5.883183 2.440107 3.839812 15 C 3.722879 3.832670 5.626647 2.925478 5.026486 16 C 1.734703 4.171895 7.186176 2.959714 4.269370 17 C 1.717227 6.248889 9.559033 5.019420 5.935928 18 C 2.539747 6.279885 8.836568 4.123386 5.350299 19 C 8.189419 11.526210 12.386642 8.035529 9.179135 20 C 3.984812 7.573580 9.562203 4.807002 6.061870 21 C 4.697306 8.642205 10.906868 6.124612 7.050930 22 C 6.072240 9.874928 11.722779 7.013707 7.961574 23 C 6.755949 10.156438 11.327523 6.815048 8.004481 24 C 6.293453 9.271933 10.041372 5.664030 7.149877 25 C 4.977459 7.949813 9.085676 4.526380 6.126469 26 C 5.239636 2.369810 3.620100 2.354711 2.964306 27 C 6.417348 3.621561 2.346225 2.649067 3.586787 28 C 7.575193 4.072908 1.343195 4.034811 4.585767 29 C 7.799620 3.615565 2.348954 4.945387 5.057143 30 C 6.865681 2.344451 3.607177 4.793869 4.634336 31 C 5.545945 1.353885 4.062410 3.678136 3.623689 32 H 8.058166 6.870822 6.612366 4.736128 3.122827 33 H 6.738279 3.345219 4.866261 4.243779 2.134601 34 H 4.174956 4.769775 5.748637 0.974052 3.193810 35 H 2.832925 2.247926 6.200978 3.357905 4.124848 36 H 2.453406 7.151736 10.636826 6.083256 6.861644 37 H 4.418429 8.631734 11.410553 6.619080 7.296345 38 H 6.772166 10.728957 12.764213 8.034052 8.809885 39 H 7.120608 9.731463 9.907500 5.854062 7.480864 40 H 4.917785 7.347681 8.089203 3.677743 5.628614 41 H 6.583547 4.512016 2.586519 2.261295 3.714076 42 H 8.832103 4.506323 2.587884 5.988186 6.019446 43 H 7.287407 2.556273 4.508229 5.759966 5.365113 44 H 4.097844 2.295514 6.132933 3.359039 2.079503 45 H 3.530047 3.835355 6.740259 2.708672 2.046899 46 H 4.207511 4.673685 5.548232 2.578860 5.132330 47 H 3.481077 4.402417 6.595636 3.916704 5.940373 48 H 4.618607 3.530997 4.882545 3.303011 5.218970 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470700 6.433669 0.000000 9 N 9.213606 11.324279 7.629219 0.000000 10 C 1.319479 1.359539 5.757514 10.016232 0.000000 11 C 2.201929 1.320056 5.656250 11.365720 2.088283 12 C 2.433888 3.602149 3.346994 10.005382 3.473433 13 C 3.282265 4.361561 2.971120 10.019758 4.255467 14 C 4.613238 5.856036 2.478041 10.050361 5.709915 15 C 5.706746 6.850636 3.165553 10.352505 6.719645 16 C 4.741011 6.423310 1.301393 8.886040 6.000172 17 C 6.087789 8.068879 2.308038 7.753326 7.405066 18 C 5.291390 7.393431 1.381205 6.860457 6.598325 19 C 8.286363 10.449394 6.488661 1.157800 9.171180 20 C 5.678546 7.904954 2.466499 5.386240 6.910519 21 C 6.593765 8.840113 3.731541 4.830830 7.790131 22 C 7.315475 9.569793 4.876906 3.508051 8.409551 23 C 7.228523 9.448561 5.082840 2.596128 8.229015 24 C 6.402934 8.578057 4.250881 3.509153 7.398245 25 C 5.572224 7.763775 2.869478 4.832729 6.694458 26 C 3.974802 4.258984 4.436161 11.377576 4.571700 27 C 4.318638 4.307258 5.220208 11.593872 4.644891 28 C 5.384479 4.840112 6.568734 12.923459 5.462044 29 C 6.077308 5.305178 7.225926 13.985098 6.143844 30 C 5.838442 5.262104 6.684974 13.814215 6.087959 31 C 4.854504 4.757402 5.348726 12.572534 5.350185 32 H 2.099379 2.151779 6.388371 9.748139 1.080648 33 H 3.230186 2.150226 6.131345 12.296028 3.149486 34 H 3.196841 4.953849 1.989096 8.185384 4.315635 35 H 5.108312 6.105181 3.321276 10.944460 6.143881 36 H 6.963869 8.968264 3.350659 7.705471 8.270252 37 H 6.962608 9.159875 4.068338 5.637024 8.184425 38 H 8.148798 10.386744 5.836381 3.486446 9.215126 39 H 6.656588 8.724318 4.893691 3.488568 7.530139 40 H 5.151392 7.234468 2.520586 5.648859 6.243835 41 H 4.115250 4.381570 4.989538 10.819220 4.448711 42 H 7.014211 6.012413 8.301159 14.995920 6.952502 43 H 6.635124 5.943198 7.431671 14.705201 6.862555 44 H 3.262830 3.973288 4.035720 10.906555 4.128597 45 H 2.517040 4.195414 2.730786 9.136783 3.752600 46 H 5.578992 6.864224 2.969677 9.615389 6.578051 47 H 6.621084 7.852118 3.465570 10.532035 7.696644 48 H 6.030036 6.830245 4.170475 11.310922 6.892787 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337448 1.550170 0.000000 14 C 4.755681 2.547985 1.560060 0.000000 15 C 5.825997 3.914212 2.550752 1.534577 0.000000 16 C 5.433959 2.956612 2.519086 1.506594 2.483368 17 C 7.215285 4.762302 4.811552 3.914158 4.678274 18 C 6.676622 4.354647 4.269939 3.670101 4.345211 19 C 10.405482 8.932860 8.939950 8.923902 9.256573 20 C 7.401354 5.332690 5.288850 4.937123 5.476660 21 C 8.389576 6.364580 6.525108 6.143604 6.766532 22 C 9.275339 7.444705 7.595362 7.343216 7.880850 23 C 9.276384 7.635784 7.630918 7.538009 7.919859 24 C 8.393905 6.804108 6.610717 6.600956 6.860509 25 C 7.410556 5.606976 5.353565 5.237972 5.549783 26 C 3.204842 2.506217 1.524008 2.531158 3.007445 27 C 3.585778 3.567372 2.536667 3.624137 3.676921 28 C 4.216064 4.697443 3.806866 4.769540 4.686276 29 C 4.522014 5.053060 4.347782 5.121564 5.140119 30 C 4.220707 4.367319 3.843092 4.414620 4.682506 31 C 3.565556 3.090522 2.553928 3.112108 3.645291 32 H 3.131690 4.459108 5.181264 6.615914 7.564970 33 H 1.081526 2.858230 3.533790 4.812068 5.838691 34 H 4.330549 2.639190 1.931183 2.516928 3.080902 35 H 4.882060 2.764149 2.165461 1.093078 2.160176 36 H 8.138586 5.719229 5.869590 4.950120 5.679296 37 H 8.625017 6.510565 6.806971 6.303869 7.043742 38 H 10.114016 8.304075 8.555256 8.274765 8.862249 39 H 8.648641 7.269377 6.960598 7.081618 7.203322 40 H 6.857449 5.126976 4.641918 4.613486 4.772126 41 H 3.893018 3.818179 2.738815 3.875533 3.820464 42 H 5.345604 6.097973 5.430693 6.173528 6.109563 43 H 4.877138 5.043948 4.688095 5.085036 5.399726 44 H 2.739816 1.091309 2.188557 2.812828 4.236298 45 H 3.312783 1.091497 2.178736 2.764242 4.187534 46 H 5.995611 4.196729 2.768767 2.164384 1.091919 47 H 6.786049 4.711301 3.502286 2.170087 1.092080 48 H 5.787710 4.240022 2.811286 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737537 6.609162 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228441 0.000000 21 C 4.715905 3.024820 2.502026 3.721408 1.400894 22 C 5.973021 4.402658 3.774264 2.455102 2.421011 23 C 6.315638 5.195994 4.264347 1.438328 2.790114 24 C 5.539664 4.938891 3.764966 2.455422 2.420930 25 C 4.155425 3.758399 2.487088 3.722704 1.400266 26 C 3.861098 6.236584 5.760362 10.324586 6.780056 27 C 4.887742 7.254510 6.588926 10.604576 7.422731 28 C 6.137822 8.539378 7.938889 11.952573 8.804183 29 C 6.574854 8.973961 8.562234 12.974729 9.576884 30 C 5.853879 8.177504 7.947015 12.754518 9.093682 31 C 4.505686 6.812048 6.585290 11.493604 7.752664 32 H 6.794389 8.027907 7.129942 8.996384 7.234691 33 H 5.689546 7.596751 7.198248 11.304590 8.074366 34 H 2.498512 4.254641 3.238595 7.131606 3.837378 35 H 2.120639 4.258131 4.328279 9.804370 5.703436 36 H 3.489110 1.079825 2.209506 6.601054 2.936010 37 H 4.817910 2.735739 2.724553 4.588809 2.160535 38 H 6.862119 5.069351 4.649797 2.672808 3.405716 39 H 6.185194 5.879155 4.636419 2.673508 3.405666 40 H 3.775455 4.026347 2.685158 4.598349 2.150295 41 H 4.926457 7.183798 6.342024 9.873595 6.990620 42 H 7.640131 10.040748 9.640468 14.000257 10.650483 43 H 6.487055 8.716795 8.629859 13.627477 9.850508 44 H 3.345128 5.071565 4.942255 9.817346 6.063215 45 H 2.569442 3.921463 3.503306 8.052661 4.427171 46 H 2.756641 4.792202 4.175591 8.556155 5.070450 47 H 2.695587 4.495183 4.396655 9.427683 5.582075 48 H 3.437607 5.711948 5.400001 10.231258 6.522200 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428474 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039690 9.088884 9.052711 7.960450 6.744964 27 C 8.742975 9.662089 9.429789 8.224148 7.130922 28 C 10.124837 11.048120 10.798518 9.574734 8.501739 29 C 10.856411 11.878733 11.758057 10.592755 9.439712 30 C 10.305036 11.424542 11.465021 10.395863 9.157468 31 C 8.941633 10.082121 10.177894 9.157436 7.889938 32 H 8.031632 8.485537 8.196330 7.411156 6.896062 33 H 9.086031 10.059205 10.122946 9.227806 8.162465 34 H 5.161030 6.046573 5.877830 4.761864 3.580769 35 H 6.797575 8.069321 8.395013 7.546215 6.170063 36 H 2.925187 4.245391 5.260723 5.278614 4.282386 37 H 1.084724 2.136002 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875633 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332241 9.136727 8.770684 7.509944 6.517904 42 H 11.935833 12.948627 12.801986 11.617398 10.484472 43 H 11.011472 12.183011 12.309360 11.289501 10.019142 44 H 7.008707 8.169510 8.490018 7.733586 6.498944 45 H 5.361560 6.453518 6.740581 6.028590 4.845815 46 H 6.427432 7.413061 7.282435 6.126851 4.895365 47 H 6.781939 7.935314 8.076670 7.110702 5.798479 48 H 7.826855 8.927778 8.917597 7.806794 6.524815 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540766 5.471675 6.257571 7.030363 7.084592 33 H 3.038481 3.522515 3.890526 3.874901 3.430506 34 H 3.200153 3.616441 5.002471 5.883955 5.639437 35 H 2.741853 4.021308 4.968898 5.020344 4.064574 36 H 7.287547 8.328406 9.606747 10.007808 9.164818 37 H 8.326317 9.168243 10.531903 11.147193 10.472147 38 H 10.062364 10.680516 12.066667 12.865764 12.364953 39 H 8.198394 8.280127 9.582946 10.695544 10.638772 40 H 5.936262 6.206536 7.557966 8.548050 8.358913 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874755 3.381178 2.166664 1.083613 44 H 2.743356 3.986072 4.912565 4.963866 4.030673 45 H 3.457080 4.471203 5.688123 6.112649 5.416165 46 H 3.348595 3.696518 4.803838 5.520227 5.293095 47 H 4.008415 4.732347 5.658977 5.992657 5.437893 48 H 2.668314 3.178567 3.940602 4.284061 3.914598 31 32 33 34 35 31 C 0.000000 32 H 6.387116 0.000000 33 H 2.975618 4.164453 0.000000 34 H 4.435081 4.943897 4.908530 0.000000 35 H 2.795156 7.125466 4.727481 3.521262 0.000000 36 H 7.803597 8.848406 8.522565 5.294943 5.201031 37 H 9.090465 8.495920 9.251852 5.689601 6.804097 38 H 11.009082 9.252699 10.899713 7.070252 8.938487 39 H 9.472675 7.447887 9.512736 5.041724 8.089531 40 H 7.147461 6.504821 7.574904 2.790683 5.628692 41 H 3.371744 5.127957 4.106728 3.184374 4.515701 42 H 3.388299 7.790178 4.636827 6.936790 6.027322 43 H 2.134360 7.878995 3.949437 6.557289 4.532513 44 H 2.796471 5.164342 2.700430 3.627726 2.583758 45 H 4.097984 4.600117 3.801254 2.521764 3.093844 46 H 4.290354 7.312738 6.170759 2.632708 3.062786 47 H 4.443583 8.541664 6.760772 3.904562 2.515628 48 H 3.114257 7.776421 5.645518 3.731968 2.484138 36 37 38 39 40 36 H 0.000000 37 H 2.306189 0.000000 38 H 4.709973 2.464870 0.000000 39 H 6.292943 4.959580 4.301173 0.000000 40 H 4.751892 4.297530 4.959421 2.479880 0.000000 41 H 8.260563 8.870282 10.178163 7.461148 5.545989 42 H 11.070021 12.230294 13.939939 11.681333 9.573530 43 H 9.652071 11.092712 13.090088 11.586795 9.265040 44 H 5.958064 7.006987 8.971788 8.262579 6.071575 45 H 4.827706 5.469918 7.274716 6.601237 4.537747 46 H 5.805242 6.863080 8.440601 6.354963 4.010068 47 H 5.388746 6.970712 8.869180 7.527290 5.132153 48 H 6.710779 8.106395 9.919725 8.072607 5.681679 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479966 5.961036 4.502695 0.000000 45 H 4.552119 7.167962 6.064812 1.778415 0.000000 46 H 3.525002 6.483662 6.129864 4.755636 4.375154 47 H 4.897463 6.913620 6.022619 4.918735 4.847409 48 H 3.518082 5.187038 4.626094 4.443803 4.750877 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775862 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361364 0.0722606 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9200164524 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000005 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 2734 370. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2200 1154. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 A.U. after 3 cycles NFock= 3 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 0.000000113 -0.000003271 -0.000001476 2 9 -0.000001024 -0.000001455 -0.000000344 3 9 0.000001411 0.000003426 0.000001074 4 8 0.000000603 0.000000834 0.000000244 5 7 -0.000002287 0.000000924 0.000000947 6 7 -0.000002289 0.000001497 0.000001462 7 7 -0.000003323 0.000002518 0.000002318 8 7 0.000000589 -0.000001076 -0.000000696 9 7 0.000001140 0.000001215 0.000000093 10 6 -0.000002876 0.000002608 0.000001952 11 6 -0.000002861 0.000001308 0.000001519 12 6 -0.000001656 -0.000000405 0.000000405 13 6 -0.000000214 0.000000144 0.000000112 14 6 0.000000753 -0.000001248 -0.000000769 15 6 0.000002142 -0.000000849 -0.000001036 16 6 0.000000485 -0.000001827 -0.000000937 17 6 0.000000064 -0.000003093 -0.000001405 18 6 0.000000436 -0.000001746 -0.000000858 19 6 0.000001371 0.000000585 0.000000254 20 6 0.000000610 -0.000001135 -0.000000711 21 6 0.000000095 -0.000001740 -0.000000861 22 6 0.000000011 -0.000001023 -0.000000570 23 6 0.000000855 0.000000095 -0.000000358 24 6 0.000001385 0.000000725 -0.000000322 25 6 0.000001226 0.000000110 -0.000000345 26 6 0.000000116 0.000000550 0.000000224 27 6 0.000000776 0.000001740 0.000000560 28 6 0.000000642 0.000002239 0.000000883 29 6 0.000000300 0.000001511 0.000000514 30 6 -0.000000300 0.000000218 0.000000211 31 6 -0.000000471 -0.000000185 0.000000089 32 1 -0.000003199 0.000003314 0.000002491 33 1 -0.000002811 0.000000978 0.000001307 34 1 0.000000557 0.000000706 0.000000077 35 1 0.000000166 -0.000001928 -0.000000942 36 1 -0.000000081 -0.000003835 -0.000001707 37 1 -0.000000461 -0.000002700 -0.000001041 38 1 -0.000000157 -0.000001630 -0.000000637 39 1 0.000001993 0.000001621 0.000000136 40 1 0.000001684 0.000000556 -0.000000249 41 1 0.000001062 0.000002405 0.000000741 42 1 0.000000340 0.000001871 0.000000751 43 1 -0.000000779 -0.000000393 0.000000064 44 1 -0.000002082 -0.000000987 0.000000153 45 1 -0.000001709 -0.000000618 0.000000268 46 1 0.000002645 -0.000000154 -0.000000901 47 1 0.000002674 -0.000001778 -0.000001642 48 1 0.000002337 -0.000000623 -0.000001044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003835 RMS 0.000001442 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 0.000000067 Search for a local minimum. Step number 22 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 22 DE= 4.14D-11 DEPred=-1.48D-11 R=-2.81D+00 Trust test=-2.81D+00 RLast= 5.19D-05 DXMaxT set to 5.30D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00148 0.00278 0.00321 0.00446 0.00714 Eigenvalues --- 0.00986 0.01025 0.01198 0.01280 0.01625 Eigenvalues --- 0.01702 0.01797 0.01869 0.02090 0.02100 Eigenvalues --- 0.02150 0.02159 0.02184 0.02190 0.02199 Eigenvalues --- 0.02207 0.02211 0.02219 0.02227 0.02234 Eigenvalues --- 0.02244 0.02262 0.02269 0.02295 0.02380 Eigenvalues --- 0.02424 0.02489 0.02897 0.03677 0.04520 Eigenvalues --- 0.04784 0.05116 0.05389 0.05491 0.05603 Eigenvalues --- 0.05662 0.05946 0.06700 0.06883 0.07118 Eigenvalues --- 0.07484 0.08455 0.08659 0.09451 0.12681 Eigenvalues --- 0.15334 0.15623 0.15726 0.15970 0.15975 Eigenvalues --- 0.15997 0.16000 0.16001 0.16003 0.16007 Eigenvalues --- 0.16009 0.16030 0.16218 0.17095 0.17244 Eigenvalues --- 0.18942 0.19408 0.20579 0.22016 0.22217 Eigenvalues --- 0.22848 0.22892 0.23207 0.23538 0.24005 Eigenvalues --- 0.24400 0.24627 0.24747 0.24875 0.24944 Eigenvalues --- 0.25012 0.25115 0.25715 0.25975 0.26408 Eigenvalues --- 0.28050 0.29417 0.29474 0.30556 0.31335 Eigenvalues --- 0.33146 0.33882 0.34421 0.34570 0.34616 Eigenvalues --- 0.34689 0.34711 0.34934 0.35306 0.35401 Eigenvalues --- 0.35491 0.35518 0.35541 0.35576 0.35600 Eigenvalues --- 0.35636 0.35802 0.36073 0.36347 0.37065 Eigenvalues --- 0.38476 0.39322 0.40032 0.42208 0.42540 Eigenvalues --- 0.43104 0.43649 0.45810 0.46016 0.46499 Eigenvalues --- 0.46722 0.46960 0.47267 0.47364 0.47684 Eigenvalues --- 0.48059 0.49287 0.50088 0.51050 0.52468 Eigenvalues --- 0.52961 0.53833 0.54114 0.56118 0.60103 Eigenvalues --- 0.65318 0.68154 1.29944 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.09479710D-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= 1.48293566D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005607 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 -0.00000 0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 -0.00000 0.00000 0.00000 0.00000 3.24509 R3 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 0.00000 0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 -0.00000 0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 0.00000 0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 -0.00000 0.00000 0.00000 0.00000 2.54279 R9 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 0.00000 0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 -0.00000 0.00000 0.00000 0.00000 2.56916 R12 2.49454 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 -0.00000 0.00000 0.00000 0.00000 2.45928 R14 2.61010 0.00000 0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 -0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 R17 2.04379 -0.00000 0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 -0.00000 0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.94809 -0.00000 0.00000 0.00000 0.00000 2.94809 R22 2.87996 -0.00000 0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 -0.00000 0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 0.00000 0.00000 -0.00000 -0.00000 2.84705 R25 2.06562 0.00000 0.00000 -0.00000 -0.00000 2.06562 R26 2.06343 0.00000 0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 -0.00000 0.00000 0.00000 0.00000 2.06373 R28 2.06416 0.00000 0.00000 -0.00000 -0.00000 2.06416 R29 2.58320 -0.00000 0.00000 0.00000 0.00000 2.58320 R30 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 -0.00000 0.00000 0.00000 0.00000 2.78605 R32 2.71805 0.00000 0.00000 0.00000 0.00000 2.71805 R33 2.64731 -0.00000 0.00000 -0.00000 -0.00000 2.64731 R34 2.64612 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 1.87019 A3 1.91396 -0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11010 0.00000 0.00000 0.00000 0.00000 2.11010 A5 2.25696 -0.00000 0.00000 -0.00000 -0.00000 2.25696 A6 1.79034 -0.00000 0.00000 -0.00000 -0.00000 1.79034 A7 1.78701 0.00000 0.00000 -0.00000 -0.00000 1.78701 A8 1.95473 0.00000 0.00000 -0.00000 -0.00000 1.95473 A9 2.00678 -0.00000 0.00000 0.00000 0.00000 2.00678 A10 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A11 2.15231 0.00000 0.00000 -0.00000 -0.00000 2.15231 A12 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.14307 0.00000 0.00000 -0.00000 -0.00000 2.14307 A14 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94488 0.00000 0.00000 -0.00000 -0.00000 1.94488 A16 1.90357 -0.00000 0.00000 -0.00000 -0.00000 1.90357 A17 1.85871 -0.00000 0.00000 -0.00000 -0.00000 1.85871 A18 1.93203 -0.00000 0.00000 0.00000 0.00000 1.93203 A19 1.91832 0.00000 0.00000 0.00000 0.00000 1.91832 A20 1.90455 0.00000 0.00000 0.00000 0.00000 1.90455 A21 1.91323 0.00000 0.00000 -0.00000 -0.00000 1.91323 A22 1.93146 0.00000 0.00000 -0.00000 -0.00000 1.93146 A23 1.86668 -0.00000 0.00000 -0.00000 -0.00000 1.86668 A24 1.92012 -0.00000 0.00000 0.00000 0.00000 1.92012 A25 1.90626 0.00000 0.00000 -0.00000 -0.00000 1.90626 A26 1.92525 0.00000 0.00000 0.00000 0.00000 1.92525 A27 1.93770 0.00000 0.00000 -0.00000 -0.00000 1.93770 A28 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92766 A29 1.88702 -0.00000 0.00000 0.00000 0.00000 1.88702 A30 1.91087 0.00000 0.00000 0.00000 0.00000 1.91088 A31 1.91011 -0.00000 0.00000 0.00000 0.00000 1.91011 A32 1.88964 0.00000 0.00000 0.00000 0.00000 1.88964 A33 1.91705 -0.00000 0.00000 0.00000 0.00000 1.91705 A34 1.92474 0.00000 0.00000 -0.00000 -0.00000 1.92474 A35 1.92856 0.00000 0.00000 -0.00000 -0.00000 1.92856 A36 1.90015 0.00000 0.00000 -0.00000 -0.00000 1.90015 A37 1.89871 -0.00000 0.00000 0.00000 0.00000 1.89871 A38 1.89408 -0.00000 0.00000 0.00000 0.00000 1.89408 A39 1.98777 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.02546 D103 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D104 3.13583 -0.00000 0.00000 -0.00000 -0.00000 3.13583 D105 -0.02050 -0.00000 0.00000 0.00000 0.00000 -0.02050 D106 3.10838 0.00000 0.00000 0.00000 0.00000 3.10838 D107 -3.13041 -0.00000 0.00000 0.00000 0.00000 -3.13041 D108 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00153 D109 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D110 0.00121 -0.00000 0.00000 -0.00000 -0.00000 0.00121 D111 0.00507 0.00000 0.00000 -0.00000 -0.00000 0.00507 D112 -3.13437 0.00000 0.00000 -0.00000 -0.00000 -3.13437 D113 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D115 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D116 3.13938 0.00000 0.00000 0.00000 0.00000 3.13938 D117 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 3.14050 0.00000 0.00000 -0.00000 -0.00000 3.14050 D119 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D120 -0.00021 0.00000 0.00000 -0.00000 -0.00000 -0.00021 D121 3.13044 0.00000 0.00000 0.00000 0.00000 3.13044 D122 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D123 -0.01003 0.00000 0.00000 0.00000 0.00000 -0.01003 D124 -3.13907 -0.00000 0.00000 -0.00000 -0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000325 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-4.436968D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963027 7.943713 6.660956 2 9 0 -2.017638 10.800350 2.891116 3 9 0 2.343949 9.541054 -0.062663 4 8 0 1.107482 8.410693 4.434452 5 7 0 1.136123 11.165402 5.059624 6 7 0 2.178826 10.894636 5.869985 7 7 0 2.712363 12.542436 4.419268 8 7 0 -0.481834 7.355681 6.489840 9 7 0 3.710767 4.229939 12.044732 10 6 0 3.096889 11.744584 5.450732 11 6 0 1.473301 12.143720 4.199502 12 6 0 -0.086411 10.390983 5.135923 13 6 0 -0.045350 9.171873 4.179309 14 6 0 -1.329309 8.305103 4.363562 15 6 0 -1.300497 7.076299 3.444793 16 6 0 -1.461604 7.858346 5.796297 17 6 0 -2.194822 7.254330 8.033356 18 6 0 -0.875547 7.013319 7.768708 19 6 0 2.937340 4.702912 11.324589 20 6 0 0.107875 6.426479 8.697202 21 6 0 -0.142360 6.376841 10.074672 22 6 0 0.779913 5.809696 10.939798 23 6 0 1.975690 5.289795 10.430393 24 6 0 2.242032 5.342014 9.058051 25 6 0 1.310254 5.908237 8.200759 26 6 0 0.057534 9.665802 2.741239 27 6 0 1.171746 9.358343 1.961522 28 6 0 1.260282 9.850211 0.668269 29 6 0 0.278760 10.647969 0.102633 30 6 0 -0.837671 10.960955 0.871627 31 6 0 -0.925921 10.468038 2.162606 32 1 0 4.074836 11.795253 5.907736 33 1 0 0.791904 12.527185 3.452274 34 1 0 0.984186 7.984377 5.301533 35 1 0 -2.195660 8.924049 4.116254 36 1 0 -2.751470 7.048958 8.935568 37 1 0 -1.056016 6.799338 10.478844 38 1 0 0.585293 5.774341 12.005629 39 1 0 3.171066 4.938268 8.671736 40 1 0 1.505806 5.946469 7.135425 41 1 0 1.964111 8.743494 2.368324 42 1 0 0.391097 11.011737 -0.911549 43 1 0 -1.638655 11.580971 0.486633 44 1 0 -0.933341 11.037676 4.900440 45 1 0 -0.173317 10.049991 6.169140 46 1 0 -0.411170 6.478177 3.653686 47 1 0 -2.187105 6.460143 3.608855 48 1 0 -1.280061 7.382830 2.396580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823467 0.000000 3 F 8.713355 5.416095 0.000000 4 O 4.663093 4.225958 4.799022 0.000000 5 N 5.454042 3.844724 5.507739 2.824904 0.000000 6 N 5.980990 5.147122 6.087345 3.062435 1.348046 7 N 7.640908 5.267165 5.406638 4.432513 2.188793 8 N 2.555657 5.212989 7.462989 2.804211 4.379187 9 N 9.344340 12.640159 13.291545 9.064887 10.174536 10 C 7.254919 5.796689 5.984981 4.013152 2.081591 11 C 6.586336 3.962723 5.069316 3.758260 1.345588 12 C 4.073055 2.989377 5.801235 2.416400 1.449184 13 C 4.022410 2.863791 4.882559 1.404818 2.478909 14 C 2.842122 2.977944 5.883185 2.440108 3.839814 15 C 3.722918 3.832676 5.626656 2.925473 5.026486 16 C 1.734703 4.171886 7.186178 2.959715 4.269366 17 C 1.717227 6.248863 9.559031 5.019412 5.935887 18 C 2.539747 6.279879 8.836571 4.123388 5.350303 19 C 8.189419 11.526232 12.386656 8.035547 9.179213 20 C 3.984813 7.573585 9.562209 4.807011 6.061902 21 C 4.697308 8.642197 10.906857 6.124601 7.050924 22 C 6.072241 9.874928 11.722773 7.013702 7.961590 23 C 6.755949 10.156455 11.327535 6.815064 8.004548 24 C 6.293452 9.271964 10.041402 5.664068 7.149986 25 C 4.977457 7.949839 9.085705 4.526420 6.126568 26 C 5.239614 2.369810 3.620101 2.354710 2.964298 27 C 6.417337 3.621561 2.346224 2.649066 3.586777 28 C 7.575182 4.072908 1.343195 4.034810 4.585755 29 C 7.799602 3.615564 2.348955 4.945386 5.057131 30 C 6.865655 2.344451 3.607177 4.793868 4.634326 31 C 5.545915 1.353885 4.062410 3.678135 3.623680 32 H 8.058115 6.870813 6.612341 4.736138 3.122826 33 H 6.738202 3.345203 4.866273 4.243792 2.134600 34 H 4.174946 4.769776 5.748634 0.974052 3.193826 35 H 2.832918 2.247923 6.200975 3.357906 4.124850 36 H 2.453406 7.151703 10.636823 6.083246 6.861591 37 H 4.418433 8.631710 11.410527 6.619053 7.296295 38 H 6.772169 10.728950 12.764196 8.034038 8.809877 39 H 7.120606 9.731507 9.907547 5.854118 7.481012 40 H 4.917781 7.347719 8.089253 3.677815 5.628755 41 H 6.583542 4.512017 2.586519 2.261294 3.714068 42 H 8.832086 4.506323 2.587885 5.988185 6.019434 43 H 7.287378 2.556273 4.508229 5.759965 5.365104 44 H 4.097762 2.295519 6.132936 3.359039 2.079503 45 H 3.529982 3.835362 6.740254 2.708669 2.046900 46 H 4.207546 4.673696 5.548256 2.578860 5.132334 47 H 3.481143 4.402416 6.595643 3.916703 5.940373 48 H 4.618643 3.531009 4.882546 3.302996 5.218965 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470742 6.433708 0.000000 9 N 9.213715 11.324404 7.629219 0.000000 10 C 1.319478 1.359540 5.757558 10.016365 0.000000 11 C 2.201929 1.320056 5.656282 11.365819 2.088283 12 C 2.433889 3.602150 3.347015 10.005432 3.473434 13 C 3.282264 4.361567 2.971132 10.019781 4.255470 14 C 4.613243 5.856041 2.478039 10.050359 5.709921 15 C 5.706745 6.850643 3.165529 10.352462 6.719649 16 C 4.741014 6.423310 1.301393 8.886040 6.000176 17 C 6.087758 8.068839 2.308038 7.753326 7.405034 18 C 5.291405 7.393442 1.381204 6.860457 6.598343 19 C 8.286465 10.449508 6.488661 1.157800 9.171303 20 C 5.678594 7.904999 2.466499 5.386240 6.910572 21 C 6.593767 8.840113 3.731539 4.830830 7.790136 22 C 7.315502 9.569821 4.876905 3.508051 8.409584 23 C 7.228612 9.448657 5.082840 2.596128 8.229119 24 C 6.403075 8.578205 4.250883 3.509153 7.398407 25 C 5.572352 7.763903 2.869480 4.832730 6.694599 26 C 3.974791 4.258981 4.436168 11.377597 4.571692 27 C 4.318621 4.307257 5.220215 11.593890 4.644879 28 C 5.384459 4.840105 6.568740 12.923477 5.462026 29 C 6.077290 5.305165 7.225931 13.985118 6.143825 30 C 5.838427 5.262089 6.684979 13.814237 6.087942 31 C 4.854493 4.757391 5.348732 12.572557 5.350173 32 H 2.099379 2.151779 6.388418 9.748295 1.080648 33 H 3.230186 2.150227 6.131368 12.296114 3.149486 34 H 3.196860 4.953876 1.989107 8.185401 4.315661 35 H 5.108319 6.105181 3.321279 10.944466 6.143885 36 H 6.963825 8.968208 3.350659 7.705471 8.270205 37 H 6.962560 9.159820 4.068335 5.637024 8.184374 38 H 8.148798 10.386743 5.836379 3.486445 9.215128 39 H 6.656776 8.724521 4.893693 3.488568 7.530358 40 H 5.151568 7.234644 2.520589 5.648860 6.244027 41 H 4.115233 4.381576 4.989545 10.819235 4.448703 42 H 7.014192 6.012397 8.301163 14.995940 6.952481 43 H 6.635111 5.943180 7.431676 14.705225 6.862538 44 H 3.262830 3.973284 4.035734 10.906601 4.128595 45 H 2.517041 4.195412 2.730813 9.136832 3.752599 46 H 5.578994 6.864242 2.969642 9.615331 6.578061 47 H 6.621087 7.852124 3.465547 10.531986 7.696650 48 H 6.030027 6.830246 4.170453 11.310876 6.892781 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337452 1.550170 0.000000 14 C 4.755683 2.547986 1.560061 0.000000 15 C 5.826002 3.914212 2.550752 1.534577 0.000000 16 C 5.433953 2.956602 2.519082 1.506594 2.483370 17 C 7.215241 4.762259 4.811536 3.914157 4.678293 18 C 6.676626 4.354642 4.269937 3.670099 4.345203 19 C 10.405571 8.932906 8.939970 8.923899 9.256533 20 C 7.401388 5.332706 5.288858 4.937121 5.476639 21 C 8.389569 6.364566 6.525098 6.143600 6.766521 22 C 9.275356 7.444708 7.595360 7.343212 7.880830 23 C 9.276459 7.635823 7.630935 7.538006 7.919823 24 C 8.394025 6.804177 6.610753 6.600955 6.860460 25 C 7.410661 5.607041 5.353600 5.237971 5.549739 26 C 3.204841 2.506216 1.524007 2.531159 3.007451 27 C 3.585780 3.567370 2.536666 3.624140 3.676929 28 C 4.216062 4.697441 3.806865 4.769542 4.686285 29 C 4.522006 5.053059 4.347781 5.121565 5.140128 30 C 4.220696 4.367319 3.843091 4.414620 4.682515 31 C 3.565547 3.090522 2.553927 3.112108 3.645299 32 H 3.131690 4.459109 5.181266 6.615921 7.564974 33 H 1.081526 2.858229 3.533794 4.812065 5.838695 34 H 4.330571 2.639197 1.931185 2.516926 3.080887 35 H 4.882058 2.764155 2.165462 1.093078 2.160175 36 H 8.138526 5.719176 5.869570 4.950120 5.679320 37 H 8.624963 6.510518 6.806945 6.303863 7.043745 38 H 10.114009 8.304061 8.555245 8.274760 8.862235 39 H 8.648805 7.269473 6.960649 7.081619 7.203262 40 H 6.857597 5.127073 4.641975 4.613487 4.772066 41 H 3.893025 3.818175 2.738815 3.875536 3.820470 42 H 5.345596 6.097972 5.430692 6.173528 6.109572 43 H 4.877125 5.043949 4.688095 5.085035 5.399735 44 H 2.739812 1.091309 2.188557 2.812826 4.236299 45 H 3.312782 1.091497 2.178737 2.764248 4.187535 46 H 5.995626 4.196730 2.768772 2.164384 1.091919 47 H 6.786051 4.711301 3.502286 2.170086 1.092080 48 H 5.787712 4.240022 2.811282 2.173023 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737537 6.609162 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228441 0.000000 21 C 4.715904 3.024823 2.502026 3.721409 1.400894 22 C 5.973020 4.402661 3.774264 2.455102 2.421011 23 C 6.315638 5.195993 4.264347 1.438329 2.790113 24 C 5.539665 4.938889 3.764966 2.455422 2.420930 25 C 4.155425 3.758397 2.487087 3.722705 1.400266 26 C 3.861095 6.236570 5.760360 10.324605 6.780062 27 C 4.887742 7.254503 6.588927 10.604593 7.422738 28 C 6.137822 8.539371 7.938889 11.952588 8.804189 29 C 6.574852 8.973949 8.562232 12.974747 9.576889 30 C 5.853875 8.177487 7.947012 12.754537 9.093687 31 C 4.505681 6.812029 6.585287 11.493624 7.752669 32 H 6.794396 8.027880 7.129966 8.996527 7.234752 33 H 5.689534 7.596700 7.198244 11.304667 8.074391 34 H 2.498513 4.254635 3.238598 7.131622 3.837387 35 H 2.120638 4.258128 4.328280 9.804376 5.703439 36 H 3.489110 1.079825 2.209506 6.601053 2.936009 37 H 4.817908 2.735746 2.724553 4.588810 2.160535 38 H 6.862118 5.069355 4.649798 2.672808 3.405716 39 H 6.185195 5.879152 4.636419 2.673509 3.405666 40 H 3.775455 4.026341 2.685156 4.598349 2.150294 41 H 4.926460 7.183795 6.342028 9.873609 6.990627 42 H 7.640129 10.040737 9.640466 14.000275 10.650488 43 H 6.487050 8.716775 8.629855 13.627498 9.850512 44 H 3.345110 5.071510 4.942242 9.817388 6.063223 45 H 2.569436 3.921416 3.503302 8.052707 4.427189 46 H 2.756640 4.792216 4.175576 8.556099 5.070417 47 H 2.695594 4.495220 4.396654 9.427637 5.582055 48 H 3.437608 5.711965 5.399994 10.231216 6.522178 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428475 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039680 9.088881 9.052726 7.960483 6.744995 27 C 8.742964 9.662084 9.429803 8.224180 7.130953 28 C 10.124827 11.048114 10.798531 9.574765 8.501768 29 C 10.856401 11.878728 11.758071 10.592786 9.439740 30 C 10.305027 11.424540 11.465036 10.395894 9.157495 31 C 8.941624 10.082119 10.177910 9.157468 7.889966 32 H 8.031643 8.485579 8.196452 7.411340 6.896219 33 H 9.086019 10.059216 10.123009 9.227909 8.162554 34 H 5.161021 6.046569 5.877845 4.761900 3.580809 35 H 6.797577 8.069324 8.395017 7.546221 6.170068 36 H 2.925192 4.245395 5.260722 5.278610 4.282381 37 H 1.084724 2.136002 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156237 3.408799 3.875633 39 H 3.875115 3.408974 2.155312 1.084138 2.150647 40 H 3.397181 3.875420 3.392465 2.145667 1.083807 41 H 8.332230 9.136720 8.770697 7.509977 6.517937 42 H 11.935823 12.948622 12.801999 11.617428 10.484499 43 H 11.011464 12.183010 12.309376 11.289532 10.019167 44 H 7.008688 8.169508 8.490052 7.733647 6.498998 45 H 5.361545 6.453520 6.740621 6.028662 4.845883 46 H 6.427409 7.413027 7.282383 6.126786 4.895304 47 H 6.781939 7.935301 8.076630 7.110640 5.798422 48 H 7.826843 8.927755 8.917559 7.806745 6.524772 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824152 2.432289 1.385550 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384696 32 H 5.540757 5.471660 6.257550 7.030340 7.084573 33 H 3.038484 3.522525 3.890534 3.874902 3.430499 34 H 3.200153 3.616439 5.002469 5.883953 5.639437 35 H 2.741851 4.021306 4.968894 5.020340 4.064569 36 H 7.287529 8.328397 9.606738 10.007793 9.164796 37 H 8.326291 9.168216 10.531877 11.147167 10.472122 38 H 10.062352 10.680500 12.066651 12.865751 12.364942 39 H 8.198442 8.280176 9.582993 10.695590 10.638817 40 H 5.936312 6.206590 7.558015 8.548094 8.358955 41 H 2.150525 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166140 43 H 3.410011 3.874755 3.381178 2.166664 1.083613 44 H 2.743359 3.986075 4.912569 4.963871 4.030679 45 H 3.457079 4.471199 5.688120 6.112648 5.416167 46 H 3.348611 3.696539 4.803861 5.520249 5.293114 47 H 4.008418 4.732352 5.658983 5.992660 5.437895 48 H 2.668316 3.178567 3.940605 4.284069 3.914610 31 32 33 34 35 31 C 0.000000 32 H 6.387103 0.000000 33 H 2.975610 4.164453 0.000000 34 H 4.435081 4.943923 4.908548 0.000000 35 H 2.795153 7.125472 4.727473 3.521263 0.000000 36 H 7.803573 8.848364 8.522499 5.294936 5.201027 37 H 9.090439 8.495871 9.251796 5.689577 6.804097 38 H 11.009072 9.252708 10.899701 7.070240 8.938490 39 H 9.472720 7.448137 9.512879 5.041775 8.089538 40 H 7.147504 6.505030 7.575031 2.790756 5.628697 41 H 3.371744 5.127946 4.106743 3.184371 4.515701 42 H 3.388299 7.790153 4.636828 6.936789 6.027317 43 H 2.134360 7.878976 3.949425 6.557289 4.532509 44 H 2.796476 5.164340 2.700424 3.627730 2.583761 45 H 4.097987 4.600117 3.801251 2.521769 3.093859 46 H 4.290370 7.312749 6.170774 2.632690 3.062787 47 H 4.443585 8.541672 6.760770 3.904553 2.515623 48 H 3.114268 7.776415 5.645522 3.731946 2.484140 36 37 38 39 40 36 H 0.000000 37 H 2.306204 0.000000 38 H 4.709980 2.464871 0.000000 39 H 6.292937 4.959581 4.301173 0.000000 40 H 4.751883 4.297530 4.959421 2.479881 0.000000 41 H 8.260560 8.870255 10.178146 7.461199 5.546048 42 H 11.070007 12.230268 13.939925 11.681378 9.573573 43 H 9.652046 11.092689 13.090079 11.586839 9.265079 44 H 5.957997 7.006935 8.971770 8.262664 6.071655 45 H 4.827649 5.469867 7.274701 6.601333 4.537847 46 H 5.805262 6.863071 8.440573 6.354885 4.009990 47 H 5.388792 6.970736 8.869179 7.527208 5.132070 48 H 6.710803 8.106395 9.919708 8.072546 5.681623 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479968 5.961042 4.502702 0.000000 45 H 4.552113 7.167961 6.064817 1.778415 0.000000 46 H 3.525022 6.483684 6.129882 4.755638 4.375150 47 H 4.897469 6.913623 6.022620 4.918733 4.847413 48 H 3.518076 5.187046 4.626108 4.443808 4.750878 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775862 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361373 0.0722600 0.0650453 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9194598548 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000029 0.000025 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3092. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3228 384. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 111. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1630 132. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 A.U. after 5 cycles NFock= 5 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 0.000000068 -0.000003527 -0.000001480 2 9 -0.000001007 -0.000001366 -0.000000241 3 9 0.000001371 0.000003434 0.000001095 4 8 0.000000616 0.000000797 0.000000542 5 7 -0.000002622 0.000001049 0.000001105 6 7 -0.000002137 0.000001552 0.000001657 7 7 -0.000003303 0.000002362 0.000002382 8 7 0.000000621 -0.000000991 -0.000000883 9 7 0.000001155 0.000001234 0.000000080 10 6 -0.000002750 0.000002646 0.000001807 11 6 -0.000003046 0.000001164 0.000001451 12 6 -0.000001260 -0.000000366 0.000000193 13 6 -0.000000513 -0.000000073 0.000000218 14 6 0.000001173 -0.000000857 -0.000000694 15 6 0.000001893 -0.000000860 -0.000000989 16 6 0.000000621 -0.000001982 -0.000000740 17 6 0.000000006 -0.000003097 -0.000001236 18 6 0.000000377 -0.000001685 -0.000000976 19 6 0.000001066 0.000000766 -0.000000008 20 6 0.000000515 -0.000001121 -0.000000727 21 6 0.000000097 -0.000001771 -0.000000741 22 6 0.000000093 -0.000001163 -0.000000695 23 6 0.000001077 -0.000000030 -0.000000156 24 6 0.000001251 0.000000887 -0.000000199 25 6 0.000001417 -0.000000002 -0.000000388 26 6 0.000000140 0.000000555 -0.000000065 27 6 0.000000787 0.000001634 0.000000664 28 6 0.000000559 0.000002294 0.000000696 29 6 0.000000458 0.000001539 0.000000458 30 6 -0.000000291 0.000000186 0.000000378 31 6 -0.000000524 -0.000000266 -0.000000177 32 1 -0.000003176 0.000003284 0.000002532 33 1 -0.000002753 0.000001125 0.000001284 34 1 0.000000493 0.000000703 -0.000000048 35 1 0.000000207 -0.000001879 -0.000000978 36 1 -0.000000106 -0.000003833 -0.000001649 37 1 -0.000000535 -0.000002722 -0.000001045 38 1 -0.000000211 -0.000001662 -0.000000659 39 1 0.000002021 0.000001700 0.000000125 40 1 0.000001725 0.000000634 -0.000000280 41 1 0.000000998 0.000002443 0.000000724 42 1 0.000000349 0.000001874 0.000000766 43 1 -0.000000808 -0.000000378 0.000000098 44 1 -0.000002191 -0.000000994 0.000000141 45 1 -0.000001742 -0.000000683 0.000000251 46 1 0.000002732 -0.000000129 -0.000000870 47 1 0.000002728 -0.000001780 -0.000001641 48 1 0.000002362 -0.000000647 -0.000001082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003833 RMS 0.000001449 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 0.000000091 Search for a local minimum. Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 23 DE= -5.82D-11 DEPred=-4.44D-11 R= 1.31D+00 Trust test= 1.31D+00 RLast= 1.59D-04 DXMaxT set to 5.30D-02 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 ITU= -1 1 0 Eigenvalues --- 0.00161 0.00277 0.00285 0.00327 0.00707 Eigenvalues --- 0.00913 0.00999 0.01244 0.01347 0.01626 Eigenvalues --- 0.01710 0.01797 0.01867 0.02086 0.02101 Eigenvalues --- 0.02150 0.02157 0.02186 0.02192 0.02203 Eigenvalues --- 0.02207 0.02210 0.02222 0.02225 0.02234 Eigenvalues --- 0.02244 0.02262 0.02269 0.02294 0.02379 Eigenvalues --- 0.02418 0.02489 0.02898 0.03719 0.04526 Eigenvalues --- 0.04793 0.05074 0.05410 0.05534 0.05568 Eigenvalues --- 0.05664 0.05981 0.06680 0.06838 0.07206 Eigenvalues --- 0.07513 0.08414 0.08662 0.09477 0.12731 Eigenvalues --- 0.15276 0.15438 0.15835 0.15973 0.15980 Eigenvalues --- 0.15999 0.16000 0.16002 0.16004 0.16009 Eigenvalues --- 0.16009 0.16030 0.16220 0.16805 0.17292 Eigenvalues --- 0.18898 0.19863 0.20560 0.22018 0.22174 Eigenvalues --- 0.22653 0.22927 0.23319 0.23519 0.23992 Eigenvalues --- 0.24446 0.24599 0.24685 0.24855 0.24992 Eigenvalues --- 0.25013 0.25106 0.25705 0.25946 0.26484 Eigenvalues --- 0.28263 0.29402 0.29506 0.30564 0.31353 Eigenvalues --- 0.33179 0.33880 0.34342 0.34567 0.34624 Eigenvalues --- 0.34694 0.34769 0.34975 0.35322 0.35413 Eigenvalues --- 0.35493 0.35523 0.35544 0.35584 0.35609 Eigenvalues --- 0.35643 0.35806 0.36077 0.36384 0.37200 Eigenvalues --- 0.38524 0.39198 0.39966 0.42146 0.42538 Eigenvalues --- 0.43056 0.43650 0.45811 0.46102 0.46454 Eigenvalues --- 0.46859 0.46964 0.47307 0.47501 0.47716 Eigenvalues --- 0.48068 0.49645 0.50127 0.51144 0.52491 Eigenvalues --- 0.52892 0.53805 0.54139 0.56138 0.60134 Eigenvalues --- 0.65370 0.68131 1.30118 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.14071992D-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: 0.57598 0.42402 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002257 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 0.00000 0.00000 3.27811 R2 3.24509 -0.00000 -0.00000 0.00000 0.00000 3.24509 R3 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R4 2.53827 0.00000 -0.00000 0.00000 0.00000 2.53827 R5 2.65472 0.00000 0.00000 0.00000 0.00000 2.65472 R6 1.84069 -0.00000 0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 0.00000 0.00000 0.00000 0.00000 2.54744 R8 2.54279 -0.00000 -0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 -0.00000 -0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R11 2.56916 -0.00000 -0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 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0.00000 -0.00022 D98 -3.13421 -0.00000 -0.00000 -0.00000 -0.00000 -3.13421 D99 3.13807 0.00000 0.00000 0.00000 0.00000 3.13807 D100 0.00408 -0.00000 -0.00000 -0.00000 -0.00000 0.00408 D101 -3.11014 0.00000 0.00000 0.00000 0.00000 -3.11013 D102 0.02546 0.00000 -0.00000 -0.00000 -0.00000 0.02546 D103 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D104 3.13583 0.00000 0.00000 -0.00000 0.00000 3.13583 D105 -0.02050 0.00000 -0.00000 0.00000 0.00000 -0.02050 D106 3.10838 -0.00000 -0.00000 -0.00000 -0.00000 3.10838 D107 -3.13041 0.00000 -0.00000 0.00000 0.00000 -3.13041 D108 -0.00153 -0.00000 -0.00000 -0.00000 -0.00000 -0.00154 D109 3.14065 -0.00000 -0.00000 -0.00000 -0.00000 3.14065 D110 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D111 0.00507 0.00000 0.00000 0.00000 0.00000 0.00507 D112 -3.13437 0.00000 0.00000 0.00000 0.00000 -3.13437 D113 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00006 0.00000 -0.00000 0.00000 0.00000 -0.00006 D115 -0.00135 -0.00000 -0.00000 -0.00000 -0.00000 -0.00135 D116 3.13938 -0.00000 -0.00000 -0.00000 -0.00000 3.13938 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D119 -3.14066 -0.00000 -0.00000 0.00000 -0.00000 -3.14066 D120 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 D121 3.13044 -0.00000 -0.00000 -0.00000 -0.00000 3.13044 D122 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D123 -0.01003 -0.00000 -0.00000 -0.00000 -0.00000 -0.01003 D124 -3.13907 0.00000 0.00000 0.00000 0.00000 -3.13907 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 0.000023 0.000004 NO Predicted change in Energy=-2.556765D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963041 7.943677 6.660947 2 9 0 -2.017632 10.800364 2.891122 3 9 0 2.343939 9.541040 -0.062668 4 8 0 1.107475 8.410685 4.434450 5 7 0 1.136133 11.165393 5.059629 6 7 0 2.178835 10.894617 5.869989 7 7 0 2.712386 12.542412 4.419270 8 7 0 -0.481837 7.355690 6.489842 9 7 0 3.710782 4.229978 12.044737 10 6 0 3.096906 11.744556 5.450734 11 6 0 1.473320 12.143707 4.199506 12 6 0 -0.086406 10.390982 5.135925 13 6 0 -0.045353 9.171872 4.179310 14 6 0 -1.329316 8.305111 4.363564 15 6 0 -1.300516 7.076311 3.444789 16 6 0 -1.461610 7.858345 5.796297 17 6 0 -2.194834 7.254296 8.033346 18 6 0 -0.875553 7.013311 7.768705 19 6 0 2.937351 4.702943 11.324593 20 6 0 0.107873 6.426481 8.697200 21 6 0 -0.142373 6.376822 10.074667 22 6 0 0.779904 5.809687 10.939795 23 6 0 1.975696 5.289816 10.430395 24 6 0 2.242050 5.342058 9.058056 25 6 0 1.310268 5.908270 8.200762 26 6 0 0.057531 9.665802 2.741240 27 6 0 1.171740 9.358336 1.961520 28 6 0 1.260276 9.850204 0.668267 29 6 0 0.278760 10.647970 0.102634 30 6 0 -0.837668 10.960964 0.871631 31 6 0 -0.925919 10.468044 2.162609 32 1 0 4.074854 11.795217 5.907738 33 1 0 0.791926 12.527180 3.452277 34 1 0 0.984178 7.984372 5.301532 35 1 0 -2.195664 8.924064 4.116262 36 1 0 -2.751484 7.048907 8.935553 37 1 0 -1.056041 6.799295 10.478836 38 1 0 0.585274 5.774315 12.005624 39 1 0 3.171097 4.938337 8.671745 40 1 0 1.505829 5.946519 7.135431 41 1 0 1.964101 8.743481 2.368320 42 1 0 0.391097 11.011739 -0.911547 43 1 0 -1.638649 11.580985 0.486640 44 1 0 -0.933331 11.037681 4.900441 45 1 0 -0.173315 10.049989 6.169142 46 1 0 -0.411189 6.478186 3.653672 47 1 0 -2.187124 6.460156 3.608856 48 1 0 -1.280088 7.382846 2.396577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823488 0.000000 3 F 8.713358 5.416095 0.000000 4 O 4.663098 4.225958 4.799023 0.000000 5 N 5.454072 3.844724 5.507744 2.824904 0.000000 6 N 5.981016 5.147122 6.087352 3.062434 1.348047 7 N 7.640939 5.267166 5.406640 4.432508 2.188793 8 N 2.555657 5.212987 7.462986 2.804205 4.379175 9 N 9.344339 12.640149 13.291535 9.064876 10.174504 10 C 7.254947 5.796690 5.984985 4.013148 2.081592 11 C 6.586368 3.962724 5.069317 3.758257 1.345588 12 C 4.073085 2.989376 5.801237 2.416401 1.449184 13 C 4.022423 2.863792 4.882559 1.404818 2.478910 14 C 2.842122 2.977944 5.883184 2.440107 3.839812 15 C 3.722900 3.832672 5.626651 2.925475 5.026486 16 C 1.734703 4.171891 7.186178 2.959714 4.269369 17 C 1.717227 6.248877 9.559033 5.019415 5.935909 18 C 2.539747 6.279883 8.836569 4.123386 5.350305 19 C 8.189418 11.526223 12.386648 8.035537 9.179184 20 C 3.984812 7.573584 9.562205 4.807006 6.061892 21 C 4.697306 8.642201 10.906860 6.124604 7.050929 22 C 6.072240 9.874928 11.722773 7.013702 7.961586 23 C 6.755949 10.156448 11.327528 6.815056 8.004523 24 C 6.293451 9.271951 10.041387 5.664050 7.149944 25 C 4.977457 7.949829 9.085691 4.526402 6.126531 26 C 5.239625 2.369810 3.620101 2.354711 2.964301 27 C 6.417343 3.621561 2.346225 2.649067 3.586782 28 C 7.575188 4.072908 1.343195 4.034811 4.585760 29 C 7.799612 3.615565 2.348954 4.945387 5.057135 30 C 6.865668 2.344451 3.607177 4.793869 4.634329 31 C 5.545930 1.353885 4.062410 3.678136 3.623683 32 H 8.058141 6.870814 6.612346 4.736134 3.122827 33 H 6.738237 3.345207 4.866273 4.243791 2.134601 34 H 4.174950 4.769775 5.748636 0.974052 3.193822 35 H 2.832922 2.247924 6.200977 3.357905 4.124847 36 H 2.453406 7.151721 10.636825 6.083250 6.861618 37 H 4.418431 8.631721 11.410536 6.619062 7.296317 38 H 6.772168 10.728954 12.764201 8.034042 8.809882 39 H 7.120606 9.731489 9.907525 5.854093 7.480955 40 H 4.917782 7.347704 8.089230 3.677784 5.628701 41 H 6.583545 4.512016 2.586519 2.261295 3.714072 42 H 8.832095 4.506323 2.587884 5.988186 6.019438 43 H 7.287392 2.556273 4.508229 5.759966 5.365106 44 H 4.097799 2.295516 6.132935 3.359039 2.079503 45 H 3.530013 3.835359 6.740256 2.708671 2.046900 46 H 4.207531 4.673688 5.548242 2.578858 5.132331 47 H 3.481112 4.402417 6.595640 3.916702 5.940373 48 H 4.618626 3.531002 4.882547 3.303005 5.218968 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470727 6.433694 0.000000 9 N 9.213674 11.324358 7.629219 0.000000 10 C 1.319479 1.359539 5.757542 10.016317 0.000000 11 C 2.201929 1.320056 5.656270 11.365782 2.088283 12 C 2.433889 3.602149 3.347007 10.005413 3.473433 13 C 3.282264 4.361564 2.971127 10.019770 4.255468 14 C 4.613240 5.856038 2.478040 10.050359 5.709918 15 C 5.706745 6.850639 3.165539 10.352479 6.719646 16 C 4.741015 6.423311 1.301393 8.886039 6.000176 17 C 6.087777 8.068861 2.308039 7.753325 7.405054 18 C 5.291404 7.393441 1.381204 6.860457 6.598341 19 C 8.286427 10.449466 6.488661 1.157800 9.171258 20 C 5.678579 7.904985 2.466499 5.386240 6.910556 21 C 6.593770 8.840117 3.731539 4.830830 7.790138 22 C 7.315495 9.569813 4.876905 3.508051 8.409576 23 C 7.228580 9.448622 5.082839 2.596128 8.229082 24 C 6.403022 8.578149 4.250882 3.509153 7.398346 25 C 5.572304 7.763855 2.869479 4.832730 6.694547 26 C 3.974794 4.258981 4.436165 11.377587 4.571693 27 C 4.318626 4.307258 5.220212 11.593880 4.644882 28 C 5.384465 4.840107 6.568737 12.923467 5.462030 29 C 6.077294 5.305167 7.225929 13.985108 6.143828 30 C 5.838430 5.262091 6.684977 13.814227 6.087945 31 C 4.854496 4.757393 5.348730 12.572547 5.350175 32 H 2.099379 2.151779 6.388402 9.748238 1.080648 33 H 3.230186 2.150226 6.131361 12.296082 3.149486 34 H 3.196854 4.953869 1.989101 8.185393 4.315653 35 H 5.108314 6.105178 3.321278 10.944463 6.143882 36 H 6.963851 8.968237 3.350659 7.705471 8.270233 37 H 6.962583 9.159845 4.068336 5.637024 8.184398 38 H 8.148801 10.386747 5.836379 3.486446 9.215132 39 H 6.656703 8.724443 4.893692 3.488568 7.530274 40 H 5.151501 7.234577 2.520588 5.648860 6.243954 41 H 4.115238 4.381575 4.989542 10.819226 4.448705 42 H 7.014197 6.012400 8.301161 14.995929 6.952485 43 H 6.635113 5.943183 7.431674 14.705214 6.862541 44 H 3.262831 3.973285 4.035728 10.906584 4.128596 45 H 2.517042 4.195413 2.730803 9.136814 3.752601 46 H 5.578991 6.864232 2.969657 9.615355 6.578055 47 H 6.621085 7.852121 3.465554 10.532002 7.696646 48 H 6.030031 6.830246 4.170463 11.310895 6.892783 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337451 1.550170 0.000000 14 C 4.755681 2.547985 1.560060 0.000000 15 C 5.825999 3.914211 2.550751 1.534577 0.000000 16 C 5.433957 2.956608 2.519084 1.506594 2.483369 17 C 7.215263 4.762281 4.811544 3.914158 4.678283 18 C 6.676627 4.354647 4.269938 3.670100 4.345206 19 C 10.405538 8.932888 8.939961 8.923899 9.256549 20 C 7.401377 5.332701 5.288854 4.937121 5.476647 21 C 8.389574 6.364573 6.525102 6.143601 6.766525 22 C 9.275352 7.444708 7.595360 7.343213 7.880838 23 C 9.276431 7.635808 7.630927 7.538007 7.919837 24 C 8.393980 6.804150 6.610737 6.600954 6.860479 25 C 7.410622 5.607016 5.353586 5.237971 5.549756 26 C 3.204842 2.506216 1.524008 2.531158 3.007447 27 C 3.585781 3.567371 2.536667 3.624139 3.676925 28 C 4.216064 4.697442 3.806866 4.769541 4.686280 29 C 4.522009 5.053059 4.347782 5.121565 5.140123 30 C 4.220698 4.367319 3.843092 4.414620 4.682510 31 C 3.565549 3.090523 2.553927 3.112108 3.645294 32 H 3.131690 4.459109 5.181264 6.615917 7.564971 33 H 1.081526 2.858230 3.533794 4.812066 5.838694 34 H 4.330565 2.639195 1.931184 2.516926 3.080892 35 H 4.882056 2.764151 2.165461 1.093078 2.160176 36 H 8.138556 5.719203 5.869580 4.950120 5.679309 37 H 8.624986 6.510538 6.806955 6.303865 7.043743 38 H 10.114014 8.304068 8.555249 8.274761 8.862240 39 H 8.648742 7.269435 6.960628 7.081618 7.203286 40 H 6.857540 5.127035 4.641952 4.613486 4.772089 41 H 3.893025 3.818177 2.738816 3.875534 3.820467 42 H 5.345598 6.097972 5.430693 6.173528 6.109568 43 H 4.877128 5.043948 4.688095 5.085035 5.399729 44 H 2.739813 1.091309 2.188556 2.812824 4.236296 45 H 3.312782 1.091497 2.178737 2.764245 4.187534 46 H 5.995618 4.196728 2.768767 2.164384 1.091919 47 H 6.786049 4.711300 3.502286 2.170086 1.092080 48 H 5.787711 4.240022 2.811285 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737537 6.609162 5.702664 0.000000 20 C 3.595657 2.535437 1.474314 4.228441 0.000000 21 C 4.715904 3.024822 2.502026 3.721409 1.400894 22 C 5.973020 4.402659 3.774264 2.455102 2.421011 23 C 6.315638 5.195993 4.264347 1.438329 2.790113 24 C 5.539664 4.938889 3.764965 2.455422 2.420930 25 C 4.155424 3.758397 2.487087 3.722705 1.400266 26 C 3.861097 6.236577 5.760361 10.324596 6.780059 27 C 4.887742 7.254507 6.588926 10.604584 7.422734 28 C 6.137823 8.539375 7.938889 11.952580 8.804186 29 C 6.574854 8.973956 8.562233 12.974738 9.576886 30 C 5.853877 8.177496 7.947014 12.754528 9.093685 31 C 4.505684 6.812039 6.585289 11.493615 7.752667 32 H 6.794396 8.027898 7.129962 8.996476 7.234733 33 H 5.689541 7.596725 7.198249 11.304639 8.074384 34 H 2.498511 4.254637 3.238596 7.131614 3.837381 35 H 2.120639 4.258130 4.328280 9.804373 5.703438 36 H 3.489110 1.079825 2.209506 6.601053 2.936010 37 H 4.817908 2.735744 2.724553 4.588810 2.160535 38 H 6.862118 5.069353 4.649797 2.672808 3.405716 39 H 6.185194 5.879152 4.636419 2.673509 3.405666 40 H 3.775454 4.026343 2.685157 4.598349 2.150295 41 H 4.926459 7.183797 6.342025 9.873600 6.990622 42 H 7.640130 10.040743 9.640467 14.000266 10.650485 43 H 6.487052 8.716786 8.629857 13.627489 9.850510 44 H 3.345118 5.071536 4.942249 9.817372 6.063221 45 H 2.569440 3.921440 3.503306 8.052690 4.427184 46 H 2.756640 4.792210 4.175582 8.556122 5.070431 47 H 2.695589 4.495200 4.396651 9.427652 5.582060 48 H 3.437608 5.711957 5.399997 10.231233 6.522187 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428475 1.398923 0.000000 25 C 2.416863 2.791650 2.407601 1.387000 0.000000 26 C 8.039683 9.088881 9.052719 7.960468 6.744982 27 C 8.742967 9.662085 9.429795 8.224164 7.130939 28 C 10.124830 11.048115 10.798523 9.574750 8.501755 29 C 10.856404 11.878729 11.758064 10.592772 9.439727 30 C 10.305031 11.424540 11.465029 10.395880 9.157483 31 C 8.941628 10.082120 10.177903 9.157454 7.889954 32 H 8.031644 8.485568 8.196409 7.411271 6.896161 33 H 9.086026 10.059214 10.122987 9.227870 8.162521 34 H 5.161022 6.046569 5.877837 4.761884 3.580791 35 H 6.797576 8.069322 8.395015 7.546218 6.170066 36 H 2.925191 4.245393 5.260722 5.278610 4.282383 37 H 1.084724 2.136002 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875115 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332233 9.136721 8.770689 7.509961 6.517922 42 H 11.935826 12.948623 12.801992 11.617414 10.484486 43 H 11.011468 12.183010 12.309369 11.289518 10.019156 44 H 7.008697 8.169510 8.490039 7.733623 6.498977 45 H 5.361553 6.453521 6.740606 6.028635 4.845858 46 H 6.427419 7.413042 7.282404 6.126812 4.895329 47 H 6.781936 7.935303 8.076643 7.110662 5.798442 48 H 7.826848 8.927764 8.917574 7.806765 6.524790 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540758 5.471663 6.257554 7.030344 7.084576 33 H 3.038485 3.522526 3.890535 3.874904 3.430502 34 H 3.200153 3.616440 5.002470 5.883954 5.639437 35 H 2.741851 4.021307 4.968896 5.020342 4.064571 36 H 7.287539 8.328402 9.606743 10.007802 9.164808 37 H 8.326302 9.168226 10.531887 11.147177 10.472132 38 H 10.062356 10.680505 12.066656 12.865755 12.364946 39 H 8.198421 8.280153 9.582971 10.695569 10.638797 40 H 5.936291 6.206566 7.557993 8.548075 8.358937 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166664 1.083613 44 H 2.743358 3.986074 4.912568 4.963869 4.030676 45 H 3.457080 4.471201 5.688121 6.112649 5.416166 46 H 3.348600 3.696526 4.803847 5.520236 5.293102 47 H 4.008416 4.732349 5.658980 5.992659 5.437895 48 H 2.668315 3.178568 3.940605 4.284066 3.914604 31 32 33 34 35 31 C 0.000000 32 H 6.387105 0.000000 33 H 2.975613 4.164453 0.000000 34 H 4.435081 4.943915 4.908544 0.000000 35 H 2.795154 7.125468 4.727474 3.521261 0.000000 36 H 7.803586 8.848390 8.522531 5.294939 5.201030 37 H 9.090450 8.495896 9.251820 5.689585 6.804096 38 H 11.009076 9.252710 10.899708 7.070243 8.938489 39 H 9.472701 7.448041 9.512825 5.041753 8.089534 40 H 7.147486 6.504951 7.574983 2.790725 5.628695 41 H 3.371744 5.127947 4.106742 3.184373 4.515701 42 H 3.388299 7.790157 4.636829 6.936790 6.027319 43 H 2.134360 7.878979 3.949428 6.557289 4.532510 44 H 2.796474 5.164341 2.700426 3.627728 2.583756 45 H 4.097986 4.600119 3.801252 2.521768 3.093851 46 H 4.290360 7.312742 6.170767 2.632696 3.062786 47 H 4.443584 8.541668 6.760771 3.904554 2.515627 48 H 3.114262 7.776417 5.645522 3.731957 2.484139 36 37 38 39 40 36 H 0.000000 37 H 2.306200 0.000000 38 H 4.709977 2.464870 0.000000 39 H 6.292938 4.959581 4.301173 0.000000 40 H 4.751886 4.297530 4.959422 2.479881 0.000000 41 H 8.260562 8.870264 10.178151 7.461175 5.546022 42 H 11.070015 12.230279 13.939930 11.681357 9.573554 43 H 9.652060 11.092699 13.090082 11.586819 9.265062 44 H 5.958030 7.006957 8.971779 8.262630 6.071623 45 H 4.827678 5.469888 7.274708 6.601296 4.537809 46 H 5.805254 6.863075 8.440585 6.354916 4.010021 47 H 5.388769 6.970723 8.869176 7.527238 5.132100 48 H 6.710792 8.106395 9.919715 8.072571 5.681646 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479967 5.961040 4.502699 0.000000 45 H 4.552116 7.167962 6.064814 1.778415 0.000000 46 H 3.525010 6.483671 6.129870 4.755634 4.375151 47 H 4.897466 6.913622 6.022620 4.918732 4.847410 48 H 3.518081 5.187043 4.626100 4.443804 4.750878 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361368 0.0722602 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9196178491 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000014 -0.000011 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 546. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 3587 3342. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 546. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2240 203. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000085 -0.000003374 -0.000001519 2 9 -0.000001033 -0.000001422 -0.000000318 3 9 0.000001365 0.000003432 0.000001113 4 8 0.000000546 0.000000951 0.000000309 5 7 -0.000002168 0.000000854 0.000001048 6 7 -0.000002299 0.000001554 0.000001460 7 7 -0.000003269 0.000002519 0.000002087 8 7 0.000000685 -0.000001095 -0.000000745 9 7 0.000001217 0.000001204 0.000000166 10 6 -0.000003025 0.000002492 0.000002124 11 6 -0.000002860 0.000001451 0.000001521 12 6 -0.000001624 -0.000000337 0.000000362 13 6 -0.000000092 0.000000093 0.000000050 14 6 0.000000667 -0.000001253 -0.000000751 15 6 0.000002156 -0.000000943 -0.000001101 16 6 0.000000394 -0.000001698 -0.000000974 17 6 0.000000137 -0.000003009 -0.000001443 18 6 0.000000335 -0.000001826 -0.000000755 19 6 0.000001137 0.000000679 0.000000029 20 6 0.000000614 -0.000001131 -0.000000739 21 6 0.000000073 -0.000001776 -0.000000811 22 6 0.000000167 -0.000001131 -0.000000583 23 6 0.000000893 0.000000100 -0.000000309 24 6 0.000001436 0.000000714 -0.000000146 25 6 0.000001265 0.000000121 -0.000000331 26 6 0.000000078 0.000000536 0.000000186 27 6 0.000000683 0.000001780 0.000000591 28 6 0.000000754 0.000002217 0.000000798 29 6 0.000000260 0.000001498 0.000000571 30 6 -0.000000342 0.000000245 0.000000209 31 6 -0.000000405 -0.000000233 0.000000054 32 1 -0.000003176 0.000003316 0.000002494 33 1 -0.000002824 0.000000991 0.000001337 34 1 0.000000564 0.000000670 0.000000094 35 1 0.000000182 -0.000001942 -0.000000920 36 1 -0.000000068 -0.000003809 -0.000001707 37 1 -0.000000485 -0.000002718 -0.000001067 38 1 -0.000000174 -0.000001648 -0.000000681 39 1 0.000001968 0.000001672 0.000000144 40 1 0.000001681 0.000000587 -0.000000260 41 1 0.000001075 0.000002389 0.000000733 42 1 0.000000349 0.000001884 0.000000734 43 1 -0.000000756 -0.000000389 0.000000061 44 1 -0.000002068 -0.000001011 0.000000187 45 1 -0.000001698 -0.000000657 0.000000220 46 1 0.000002620 -0.000000160 -0.000000898 47 1 0.000002664 -0.000001780 -0.000001638 48 1 0.000002319 -0.000000606 -0.000000988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003809 RMS 0.000001441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000027 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 24 DE= 4.77D-11 DEPred=-2.56D-11 R=-1.87D+00 Trust test=-1.87D+00 RLast= 7.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00132 0.00282 0.00317 0.00399 0.00714 Eigenvalues --- 0.00962 0.00993 0.01212 0.01275 0.01625 Eigenvalues --- 0.01703 0.01796 0.01869 0.02091 0.02100 Eigenvalues --- 0.02150 0.02158 0.02186 0.02191 0.02201 Eigenvalues --- 0.02207 0.02211 0.02220 0.02226 0.02234 Eigenvalues --- 0.02245 0.02263 0.02269 0.02297 0.02385 Eigenvalues --- 0.02427 0.02490 0.02892 0.03681 0.04524 Eigenvalues --- 0.04802 0.05115 0.05407 0.05502 0.05597 Eigenvalues --- 0.05663 0.05961 0.06690 0.06855 0.07146 Eigenvalues --- 0.07533 0.08452 0.08631 0.09459 0.12698 Eigenvalues --- 0.15514 0.15661 0.15780 0.15966 0.15973 Eigenvalues --- 0.15999 0.16000 0.16001 0.16004 0.16007 Eigenvalues --- 0.16011 0.16031 0.16228 0.17086 0.17235 Eigenvalues --- 0.18951 0.19506 0.20683 0.22020 0.22193 Eigenvalues --- 0.22863 0.22955 0.23233 0.23536 0.23995 Eigenvalues --- 0.24500 0.24628 0.24786 0.24867 0.24982 Eigenvalues --- 0.25011 0.25126 0.25802 0.25974 0.26393 Eigenvalues --- 0.28129 0.29414 0.29472 0.30619 0.31460 Eigenvalues --- 0.33173 0.33914 0.34450 0.34571 0.34627 Eigenvalues --- 0.34695 0.34798 0.34944 0.35328 0.35407 Eigenvalues --- 0.35492 0.35524 0.35542 0.35580 0.35610 Eigenvalues --- 0.35664 0.35802 0.36075 0.36443 0.37391 Eigenvalues --- 0.38527 0.39030 0.40075 0.42225 0.42543 Eigenvalues --- 0.43118 0.43662 0.45813 0.46031 0.46494 Eigenvalues --- 0.46777 0.46961 0.47311 0.47426 0.47692 Eigenvalues --- 0.48066 0.49472 0.50162 0.51194 0.52521 Eigenvalues --- 0.53058 0.53838 0.54133 0.56126 0.60145 Eigenvalues --- 0.65314 0.68120 1.30025 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.33921936D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.69675 0.30325 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000563 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 -0.00000 -0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 -0.00000 -0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 0.00000 -0.00000 0.00000 -0.00000 2.55847 R4 2.53827 0.00000 -0.00000 0.00000 0.00000 2.53827 R5 2.65472 0.00000 -0.00000 0.00000 0.00000 2.65472 R6 1.84069 -0.00000 0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 0.00000 -0.00000 0.00000 -0.00000 2.54744 R8 2.54279 0.00000 0.00000 -0.00000 0.00000 2.54279 R9 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 -0.00000 -0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 0.00000 0.00000 -0.00000 0.00000 2.56916 R12 2.49454 -0.00000 -0.00000 0.00000 0.00000 2.49454 R13 2.45928 0.00000 0.00000 -0.00000 0.00000 2.45928 R14 2.61010 0.00000 -0.00000 0.00000 0.00000 2.61010 R15 2.18792 0.00000 0.00000 -0.00000 0.00000 2.18792 R16 2.04213 0.00000 -0.00000 0.00000 0.00000 2.04213 R17 2.04379 -0.00000 -0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 -0.00000 0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 -0.00000 -0.00000 0.00000 -0.00000 2.06227 R20 2.06263 -0.00000 -0.00000 0.00000 -0.00000 2.06263 R21 2.94809 0.00000 0.00000 -0.00000 0.00000 2.94809 R22 2.87996 0.00000 -0.00000 0.00000 -0.00000 2.87996 R23 2.89993 0.00000 -0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 -0.00000 -0.00000 0.00000 -0.00000 2.84705 R25 2.06562 -0.00000 -0.00000 0.00000 -0.00000 2.06562 R26 2.06343 -0.00000 -0.00000 0.00000 -0.00000 2.06343 R27 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R28 2.06416 -0.00000 -0.00000 0.00000 -0.00000 2.06416 R29 2.58320 -0.00000 0.00000 -0.00000 0.00000 2.58320 R30 2.04057 -0.00000 -0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 -0.00000 0.00000 -0.00000 0.00000 2.78605 R32 2.71805 0.00000 0.00000 0.00000 0.00000 2.71805 R33 2.64731 0.00000 0.00000 0.00000 0.00000 2.64731 R34 2.64612 0.00000 -0.00000 0.00000 -0.00000 2.64612 R35 2.61895 -0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04983 -0.00000 -0.00000 -0.00000 -0.00000 2.04983 R37 2.64540 0.00000 -0.00000 0.00000 0.00000 2.64540 R38 2.04852 0.00000 -0.00000 0.00000 -0.00000 2.04852 R39 2.64358 0.00000 -0.00000 -0.00000 -0.00000 2.64358 R40 2.62105 0.00000 0.00000 -0.00000 0.00000 2.62105 R41 2.04872 0.00000 -0.00000 0.00000 -0.00000 2.04872 R42 2.04810 0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63477 -0.00000 0.00000 -0.00000 0.00000 2.63477 R44 2.63587 -0.00000 -0.00000 0.00000 -0.00000 2.63587 R45 2.62003 -0.00000 -0.00000 0.00000 -0.00000 2.62003 R46 2.04525 -0.00000 0.00000 -0.00000 0.00000 2.04525 R47 2.61831 0.00000 0.00000 -0.00000 0.00000 2.61831 R48 2.62919 -0.00000 -0.00000 0.00000 -0.00000 2.62919 R49 2.04712 0.00000 0.00000 -0.00000 0.00000 2.04712 R50 2.61669 0.00000 0.00000 -0.00000 0.00000 2.61669 R51 2.04773 0.00000 -0.00000 0.00000 -0.00000 2.04773 A1 1.56221 0.00000 -0.00000 0.00000 0.00000 1.56221 A2 1.87019 -0.00000 0.00000 -0.00000 0.00000 1.87019 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11010 -0.00000 -0.00000 -0.00000 -0.00000 2.11010 A5 2.25696 -0.00000 0.00000 0.00000 0.00000 2.25696 A6 1.79034 -0.00000 -0.00000 -0.00000 -0.00000 1.79034 A7 1.78701 -0.00000 -0.00000 0.00000 0.00000 1.78701 A8 1.95473 0.00000 -0.00000 0.00000 0.00000 1.95473 A9 2.00678 0.00000 0.00000 -0.00000 0.00000 2.00678 A10 2.12408 -0.00000 0.00000 -0.00000 0.00000 2.12408 A11 2.15231 -0.00000 -0.00000 0.00000 -0.00000 2.15231 A12 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A13 2.14307 0.00000 -0.00000 0.00000 -0.00000 2.14307 A14 2.21343 -0.00000 0.00000 -0.00000 0.00000 2.21343 A15 1.94488 0.00000 -0.00000 0.00000 0.00000 1.94488 A16 1.90357 -0.00000 -0.00000 0.00000 0.00000 1.90357 A17 1.85871 -0.00000 -0.00000 -0.00000 -0.00000 1.85871 A18 1.93203 -0.00000 0.00000 -0.00000 0.00000 1.93203 A19 1.91832 -0.00000 0.00000 -0.00000 -0.00000 1.91832 A20 1.90455 0.00000 0.00000 -0.00000 0.00000 1.90455 A21 1.91323 0.00000 -0.00000 -0.00000 -0.00000 1.91323 A22 1.93146 0.00000 -0.00000 -0.00000 -0.00000 1.93146 A23 1.86668 -0.00000 -0.00000 0.00000 0.00000 1.86668 A24 1.92012 -0.00000 0.00000 -0.00000 -0.00000 1.92012 A25 1.90626 0.00000 -0.00000 0.00000 0.00000 1.90626 A26 1.92525 0.00000 0.00000 0.00000 0.00000 1.92525 A27 1.93770 0.00000 0.00000 0.00000 0.00000 1.93770 A28 1.92767 -0.00000 -0.00000 0.00000 -0.00000 1.92766 A29 1.88702 -0.00000 0.00000 -0.00000 -0.00000 1.88702 A30 1.91087 0.00000 0.00000 -0.00000 0.00000 1.91087 A31 1.91011 -0.00000 0.00000 0.00000 0.00000 1.91011 A32 1.88964 0.00000 -0.00000 0.00000 0.00000 1.88964 A33 1.91705 -0.00000 0.00000 -0.00000 0.00000 1.91705 A34 1.92474 0.00000 -0.00000 0.00000 -0.00000 1.92474 A35 1.92856 -0.00000 -0.00000 0.00000 -0.00000 1.92856 A36 1.90015 0.00000 -0.00000 0.00000 -0.00000 1.90015 A37 1.89871 -0.00000 0.00000 -0.00000 0.00000 1.89871 A38 1.89408 0.00000 -0.00000 0.00000 0.00000 1.89408 A39 1.98777 -0.00000 0.00000 -0.00000 0.00000 1.98777 A40 2.13580 0.00000 0.00000 0.00000 0.00000 2.13580 A41 2.15943 -0.00000 -0.00000 -0.00000 -0.00000 2.15943 A42 1.92602 0.00000 0.00000 -0.00000 0.00000 1.92602 A43 2.11004 -0.00000 -0.00000 -0.00000 -0.00000 2.11004 A44 2.24687 -0.00000 -0.00000 0.00000 0.00000 2.24687 A45 1.99397 -0.00000 -0.00000 -0.00000 -0.00000 1.99397 A46 2.08477 -0.00000 0.00000 -0.00000 -0.00000 2.08477 A47 2.20435 0.00000 0.00000 0.00000 0.00000 2.20435 A48 2.11087 -0.00000 0.00000 -0.00000 0.00000 2.11087 A49 2.09071 0.00000 -0.00000 0.00000 0.00000 2.09071 A50 2.08160 0.00000 -0.00000 -0.00000 -0.00000 2.08160 A51 2.10532 0.00000 -0.00000 0.00000 0.00000 2.10532 A52 2.09789 0.00000 -0.00000 0.00000 0.00000 2.09789 A53 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A54 2.08665 -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 0.000006 0.000004 NO Predicted change in Energy=-2.732888D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963037 7.943692 6.660952 2 9 0 -2.017634 10.800360 2.891119 3 9 0 2.343941 9.541041 -0.062668 4 8 0 1.107476 8.410688 4.434451 5 7 0 1.136130 11.165395 5.059628 6 7 0 2.178830 10.894622 5.869992 7 7 0 2.712383 12.542415 4.419272 8 7 0 -0.481837 7.355687 6.489842 9 7 0 3.710780 4.229966 12.044732 10 6 0 3.096901 11.744561 5.450739 11 6 0 1.473318 12.143708 4.199504 12 6 0 -0.086408 10.390983 5.135923 13 6 0 -0.045353 9.171872 4.179309 14 6 0 -1.329315 8.305109 4.363564 15 6 0 -1.300512 7.076307 3.444792 16 6 0 -1.461609 7.858347 5.796298 17 6 0 -2.194830 7.254310 8.033351 18 6 0 -0.875552 7.013315 7.768707 19 6 0 2.937349 4.702934 11.324590 20 6 0 0.107874 6.426481 8.697200 21 6 0 -0.142373 6.376820 10.074667 22 6 0 0.779904 5.809681 10.939794 23 6 0 1.975696 5.289811 10.430393 24 6 0 2.242049 5.342055 9.058054 25 6 0 1.310268 5.908270 8.200761 26 6 0 0.057531 9.665801 2.741238 27 6 0 1.171741 9.358336 1.961519 28 6 0 1.260277 9.850203 0.668266 29 6 0 0.278760 10.647968 0.102632 30 6 0 -0.837669 10.960960 0.871628 31 6 0 -0.925920 10.468042 2.162607 32 1 0 4.074847 11.795225 5.907745 33 1 0 0.791927 12.527178 3.452273 34 1 0 0.984178 7.984373 5.301532 35 1 0 -2.195663 8.924061 4.116260 36 1 0 -2.751479 7.048929 8.935560 37 1 0 -1.056040 6.799293 10.478837 38 1 0 0.585274 5.774307 12.005623 39 1 0 3.171096 4.938333 8.671742 40 1 0 1.505829 5.946521 7.135430 41 1 0 1.964103 8.743483 2.368320 42 1 0 0.391097 11.011736 -0.911549 43 1 0 -1.638651 11.580980 0.486637 44 1 0 -0.933334 11.037681 4.900438 45 1 0 -0.173318 10.049991 6.169140 46 1 0 -0.411185 6.478184 3.653677 47 1 0 -2.187120 6.460152 3.608858 48 1 0 -1.280083 7.382841 2.396579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823482 0.000000 3 F 8.713357 5.416095 0.000000 4 O 4.663096 4.225958 4.799023 0.000000 5 N 5.454060 3.844725 5.507745 2.824903 0.000000 6 N 5.981004 5.147124 6.087356 3.062435 1.348047 7 N 7.640927 5.267169 5.406642 4.432508 2.188793 8 N 2.555657 5.212989 7.462987 2.804206 4.379178 9 N 9.344340 12.640152 13.291535 9.064878 10.174511 10 C 7.254934 5.796692 5.984990 4.013149 2.081592 11 C 6.586357 3.962727 5.069317 3.758255 1.345588 12 C 4.073075 2.989376 5.801237 2.416401 1.449184 13 C 4.022419 2.863791 4.882559 1.404818 2.478910 14 C 2.842122 2.977944 5.883185 2.440107 3.839813 15 C 3.722906 3.832673 5.626653 2.925475 5.026486 16 C 1.734703 4.171890 7.186178 2.959714 4.269367 17 C 1.717227 6.248873 9.559032 5.019413 5.935899 18 C 2.539747 6.279882 8.836570 4.123386 5.350302 19 C 8.189419 11.526226 12.386648 8.035539 9.179190 20 C 3.984812 7.573585 9.562205 4.807007 6.061893 21 C 4.697307 8.642204 10.906861 6.124604 7.050932 22 C 6.072240 9.874932 11.722774 7.013703 7.961590 23 C 6.755949 10.156451 11.327528 6.815056 8.004528 24 C 6.293452 9.271952 10.041387 5.664051 7.149948 25 C 4.977458 7.949829 9.085690 4.526402 6.126533 26 C 5.239622 2.369810 3.620101 2.354711 2.964302 27 C 6.417341 3.621561 2.346225 2.649067 3.586783 28 C 7.575186 4.072908 1.343195 4.034811 4.585761 29 C 7.799610 3.615565 2.348954 4.945387 5.057137 30 C 6.865665 2.344451 3.607177 4.793869 4.634331 31 C 5.545926 1.353885 4.062410 3.678136 3.623684 32 H 8.058129 6.870817 6.612353 4.736135 3.122827 33 H 6.738228 3.345209 4.866269 4.243788 2.134601 34 H 4.174947 4.769775 5.748636 0.974052 3.193824 35 H 2.832921 2.247924 6.200977 3.357905 4.124848 36 H 2.453406 7.151715 10.636825 6.083248 6.861606 37 H 4.418431 8.631725 11.410538 6.619063 7.296319 38 H 6.772168 10.728958 12.764202 8.034043 8.809887 39 H 7.120606 9.731489 9.907524 5.854093 7.480959 40 H 4.917782 7.347702 8.089229 3.677784 5.628701 41 H 6.583544 4.512016 2.586519 2.261296 3.714073 42 H 8.832093 4.506323 2.587884 5.988186 6.019439 43 H 7.287389 2.556273 4.508229 5.759966 5.365107 44 H 4.097788 2.295516 6.132935 3.359039 2.079503 45 H 3.530000 3.835359 6.740256 2.708670 2.046899 46 H 4.207536 4.673690 5.548246 2.578858 5.132331 47 H 3.481122 4.402417 6.595642 3.916702 5.940373 48 H 4.618632 3.531004 4.882548 3.303003 5.218969 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470730 6.433696 0.000000 9 N 9.213682 11.324365 7.629219 0.000000 10 C 1.319479 1.359539 5.757544 10.016324 0.000000 11 C 2.201929 1.320056 5.656272 11.365789 2.088284 12 C 2.433889 3.602149 3.347011 10.005419 3.473434 13 C 3.282265 4.361565 2.971129 10.019773 4.255470 14 C 4.613241 5.856038 2.478040 10.050358 5.709919 15 C 5.706746 6.850640 3.165535 10.352473 6.719648 16 C 4.741012 6.423309 1.301393 8.886039 6.000174 17 C 6.087766 8.068851 2.308039 7.753326 7.405042 18 C 5.291400 7.393438 1.381205 6.860457 6.598337 19 C 8.286434 10.449472 6.488661 1.157800 9.171265 20 C 5.678579 7.904985 2.466499 5.386240 6.910555 21 C 6.593771 8.840118 3.731540 4.830830 7.790139 22 C 7.315498 9.569816 4.876905 3.508051 8.409578 23 C 7.228585 9.448627 5.082839 2.596128 8.229086 24 C 6.403027 8.578153 4.250881 3.509153 7.398351 25 C 5.572306 7.763856 2.869478 4.832730 6.694549 26 C 3.974797 4.258984 4.436166 11.377589 4.571696 27 C 4.318630 4.307260 5.220213 11.593881 4.644886 28 C 5.384469 4.840109 6.568738 12.923468 5.462035 29 C 6.077298 5.305171 7.225930 13.985109 6.143833 30 C 5.838433 5.262095 6.684978 13.814229 6.087949 31 C 4.854498 4.757396 5.348731 12.572549 5.350178 32 H 2.099379 2.151779 6.388403 9.748246 1.080648 33 H 3.230186 2.150226 6.131363 12.296089 3.149486 34 H 3.196857 4.953869 1.989101 8.185394 4.315655 35 H 5.108315 6.105180 3.321278 10.944463 6.143883 36 H 6.963836 8.968223 3.350659 7.705472 8.270217 37 H 6.962583 9.159847 4.068337 5.637024 8.184398 38 H 8.148805 10.386751 5.836380 3.486446 9.215135 39 H 6.656709 8.724447 4.893690 3.488568 7.530280 40 H 5.151502 7.234577 2.520586 5.648860 6.243955 41 H 4.115242 4.381576 4.989542 10.819227 4.448709 42 H 7.014200 6.012404 8.301162 14.995931 6.952490 43 H 6.635116 5.943187 7.431675 14.705217 6.862545 44 H 3.262831 3.973286 4.035732 10.906591 4.128596 45 H 2.517041 4.195413 2.730807 9.136821 3.752600 46 H 5.578992 6.864233 2.969652 9.615346 6.578056 47 H 6.621085 7.852122 3.465550 10.531995 7.696647 48 H 6.030032 6.830247 4.170460 11.310888 6.892785 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337451 1.550170 0.000000 14 C 4.755682 2.547985 1.560060 0.000000 15 C 5.826000 3.914211 2.550752 1.534577 0.000000 16 C 5.433955 2.956606 2.519083 1.506594 2.483369 17 C 7.215254 4.762273 4.811541 3.914158 4.678287 18 C 6.676625 4.354645 4.269938 3.670100 4.345205 19 C 10.405544 8.932894 8.939963 8.923899 9.256543 20 C 7.401378 5.332703 5.288855 4.937121 5.476644 21 C 8.389577 6.364577 6.525104 6.143602 6.766522 22 C 9.275356 7.444713 7.595363 7.343213 7.880834 23 C 9.276436 7.635813 7.630929 7.538006 7.919832 24 C 8.393983 6.804154 6.610738 6.600953 6.860473 25 C 7.410623 5.607018 5.353586 5.237969 5.549751 26 C 3.204843 2.506217 1.524008 2.531159 3.007448 27 C 3.585781 3.567371 2.536667 3.624139 3.676926 28 C 4.216064 4.697442 3.806866 4.769542 4.686282 29 C 4.522010 5.053059 4.347782 5.121565 5.140125 30 C 4.220700 4.367319 3.843092 4.414620 4.682512 31 C 3.565551 3.090522 2.553927 3.112108 3.645295 32 H 3.131690 4.459109 5.181266 6.615918 7.564973 33 H 1.081526 2.858230 3.533794 4.812066 5.838694 34 H 4.330565 2.639196 1.931184 2.516924 3.080889 35 H 4.882057 2.764151 2.165461 1.093078 2.160176 36 H 8.138544 5.719193 5.869576 4.950120 5.679313 37 H 8.624989 6.510542 6.806957 6.303866 7.043742 38 H 10.114019 8.304073 8.555251 8.274762 8.862237 39 H 8.648745 7.269439 6.960628 7.081616 7.203279 40 H 6.857540 5.127036 4.641951 4.613483 4.772084 41 H 3.893024 3.818177 2.738816 3.875535 3.820468 42 H 5.345599 6.097972 5.430693 6.173529 6.109570 43 H 4.877130 5.043948 4.688095 5.085035 5.399731 44 H 2.739813 1.091309 2.188556 2.812825 4.236297 45 H 3.312782 1.091497 2.178736 2.764244 4.187533 46 H 5.995618 4.196728 2.768768 2.164384 1.091919 47 H 6.786050 4.711300 3.502286 2.170086 1.092080 48 H 5.787713 4.240022 2.811285 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737537 6.609163 5.702664 0.000000 20 C 3.595657 2.535437 1.474314 4.228441 0.000000 21 C 4.715904 3.024821 2.502026 3.721409 1.400894 22 C 5.973020 4.402659 3.774264 2.455102 2.421011 23 C 6.315638 5.195994 4.264347 1.438329 2.790114 24 C 5.539663 4.938890 3.764966 2.455422 2.420930 25 C 4.155424 3.758398 2.487087 3.722705 1.400266 26 C 3.861096 6.236575 5.760361 10.324598 6.780060 27 C 4.887742 7.254506 6.588927 10.604585 7.422734 28 C 6.137823 8.539373 7.938889 11.952581 8.804186 29 C 6.574854 8.973954 8.562233 12.974739 9.576887 30 C 5.853877 8.177494 7.947013 12.754530 9.093686 31 C 4.505683 6.812036 6.585289 11.493618 7.752668 32 H 6.794393 8.027886 7.129957 8.996482 7.234732 33 H 5.689539 7.596718 7.198248 11.304645 8.074385 34 H 2.498510 4.254635 3.238595 7.131615 3.837382 35 H 2.120639 4.258130 4.328280 9.804374 5.703438 36 H 3.489110 1.079825 2.209506 6.601054 2.936010 37 H 4.817910 2.735742 2.724553 4.588810 2.160535 38 H 6.862119 5.069353 4.649797 2.672808 3.405716 39 H 6.185193 5.879154 4.636419 2.673509 3.405666 40 H 3.775453 4.026345 2.685157 4.598349 2.150295 41 H 4.926459 7.183796 6.342026 9.873601 6.990623 42 H 7.640130 10.040742 9.640467 14.000267 10.650486 43 H 6.487052 8.716783 8.629857 13.627491 9.850511 44 H 3.345116 5.071529 4.942249 9.817379 6.063224 45 H 2.569437 3.921431 3.503305 8.052697 4.427187 46 H 2.756640 4.792213 4.175580 8.556114 5.070426 47 H 2.695590 4.495206 4.396651 9.427646 5.582056 48 H 3.437608 5.711959 5.399996 10.231227 6.522184 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428475 1.398923 0.000000 25 C 2.416863 2.791650 2.407601 1.387000 0.000000 26 C 8.039685 9.088883 9.052720 7.960469 6.744982 27 C 8.742969 9.662086 9.429796 8.224165 7.130939 28 C 10.124831 11.048116 10.798524 9.574750 8.501754 29 C 10.856406 11.878731 11.758065 10.592772 9.439727 30 C 10.305033 11.424543 11.465031 10.395880 9.157483 31 C 8.941630 10.082122 10.177905 9.157455 7.889954 32 H 8.031643 8.485570 8.196413 7.411275 6.896163 33 H 9.086029 10.059219 10.122991 9.227873 8.162522 34 H 5.161023 6.046570 5.877838 4.761884 3.580791 35 H 6.797578 8.069324 8.395015 7.546217 6.170065 36 H 2.925189 4.245392 5.260723 5.278613 4.282385 37 H 1.084724 2.136002 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875115 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332233 9.136722 8.770689 7.509960 6.517921 42 H 11.935828 12.948625 12.801993 11.617414 10.484486 43 H 11.011470 12.183013 12.309371 11.289519 10.019156 44 H 7.008701 8.169516 8.490045 7.733627 6.498980 45 H 5.361557 6.453526 6.740612 6.028639 4.845861 46 H 6.427414 7.413035 7.282397 6.126804 4.895322 47 H 6.781933 7.935299 8.076637 7.110655 5.798436 48 H 7.826845 8.927761 8.917569 7.806758 6.524784 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540762 5.471668 6.257560 7.030350 7.084581 33 H 3.038484 3.522523 3.890532 3.874902 3.430503 34 H 3.200153 3.616440 5.002470 5.883954 5.639437 35 H 2.741851 4.021307 4.968896 5.020342 4.064571 36 H 7.287536 8.328401 9.606741 10.007799 9.164805 37 H 8.326304 9.168228 10.531889 11.147180 10.472135 38 H 10.062359 10.680507 12.066658 12.865758 12.364950 39 H 8.198421 8.280153 9.582971 10.695569 10.638797 40 H 5.936290 6.206565 7.557992 8.548073 8.358935 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166664 1.083613 44 H 2.743358 3.986074 4.912567 4.963869 4.030676 45 H 3.457080 4.471201 5.688121 6.112648 5.416166 46 H 3.348603 3.696529 4.803850 5.520239 5.293105 47 H 4.008417 4.732350 5.658982 5.992661 5.437896 48 H 2.668316 3.178568 3.940606 4.284068 3.914606 31 32 33 34 35 31 C 0.000000 32 H 6.387109 0.000000 33 H 2.975614 4.164453 0.000000 34 H 4.435081 4.943918 4.908544 0.000000 35 H 2.795154 7.125469 4.727476 3.521261 0.000000 36 H 7.803582 8.848374 8.522521 5.294936 5.201029 37 H 9.090453 8.495894 9.251824 5.689586 6.804099 38 H 11.009080 9.252712 10.899714 7.070244 8.938491 39 H 9.472701 7.448047 9.512827 5.041754 8.089533 40 H 7.147484 6.504952 7.574982 2.790724 5.628693 41 H 3.371744 5.127953 4.106739 3.184373 4.515701 42 H 3.388299 7.790164 4.636828 6.936790 6.027319 43 H 2.134360 7.878984 3.949430 6.557289 4.532510 44 H 2.796474 5.164341 2.700427 3.627729 2.583757 45 H 4.097985 4.600118 3.801252 2.521769 3.093851 46 H 4.290362 7.312744 6.170767 2.632692 3.062786 47 H 4.443585 8.541669 6.760772 3.904552 2.515626 48 H 3.114264 7.776420 5.645522 3.731953 2.484140 36 37 38 39 40 36 H 0.000000 37 H 2.306195 0.000000 38 H 4.709976 2.464870 0.000000 39 H 6.292941 4.959580 4.301173 0.000000 40 H 4.751889 4.297530 4.959422 2.479881 0.000000 41 H 8.260561 8.870266 10.178152 7.461174 5.546021 42 H 11.070013 12.230281 13.939932 11.681357 9.573553 43 H 9.652056 11.092702 13.090086 11.586819 9.265061 44 H 5.958020 7.006962 8.971785 8.262634 6.071624 45 H 4.827667 5.469892 7.274715 6.601300 4.537810 46 H 5.805258 6.863072 8.440579 6.354907 4.010014 47 H 5.388776 6.970722 8.869172 7.527230 5.132095 48 H 6.710796 8.106394 9.919711 8.072564 5.681640 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479967 5.961039 4.502698 0.000000 45 H 4.552116 7.167962 6.064814 1.778415 0.000000 46 H 3.525012 6.483675 6.129873 4.755635 4.375150 47 H 4.897467 6.913624 6.022621 4.918732 4.847409 48 H 3.518080 5.187045 4.626103 4.443805 4.750877 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361369 0.0722602 0.0650453 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9196265933 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000012 0.000003 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 609. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2002 58. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1479. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2397 2226. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 -0.000000030 -0.000003366 -0.000001529 2 9 -0.000001029 -0.000001421 -0.000000311 3 9 0.000001355 0.000003415 0.000001109 4 8 0.000000547 0.000000946 0.000000279 5 7 -0.000002320 0.000000883 0.000001104 6 7 -0.000002356 0.000001539 0.000001422 7 7 -0.000003235 0.000002539 0.000002226 8 7 0.000000623 -0.000000928 -0.000000643 9 7 0.000001233 0.000001225 0.000000173 10 6 -0.000002926 0.000002539 0.000001951 11 6 -0.000002819 0.000001313 0.000001530 12 6 -0.000001526 -0.000000278 0.000000391 13 6 -0.000000122 0.000000029 0.000000079 14 6 0.000000701 -0.000001161 -0.000000766 15 6 0.000002140 -0.000000921 -0.000001073 16 6 0.000000563 -0.000001866 -0.000000854 17 6 0.000000062 -0.000003148 -0.000001416 18 6 0.000000465 -0.000001729 -0.000001035 19 6 0.000000975 0.000000760 -0.000000120 20 6 0.000000572 -0.000001128 -0.000000690 21 6 0.000000051 -0.000001797 -0.000000778 22 6 0.000000283 -0.000001185 -0.000000615 23 6 0.000000981 0.000000047 -0.000000197 24 6 0.000001409 0.000000737 -0.000000063 25 6 0.000001328 0.000000103 -0.000000366 26 6 0.000000107 0.000000548 0.000000213 27 6 0.000000699 0.000001748 0.000000583 28 6 0.000000729 0.000002241 0.000000768 29 6 0.000000275 0.000001490 0.000000577 30 6 -0.000000320 0.000000244 0.000000224 31 6 -0.000000432 -0.000000196 0.000000014 32 1 -0.000003195 0.000003294 0.000002478 33 1 -0.000002848 0.000001015 0.000001322 34 1 0.000000567 0.000000669 0.000000099 35 1 0.000000176 -0.000001938 -0.000000935 36 1 -0.000000097 -0.000003858 -0.000001693 37 1 -0.000000504 -0.000002728 -0.000001071 38 1 -0.000000194 -0.000001652 -0.000000695 39 1 0.000001965 0.000001704 0.000000139 40 1 0.000001672 0.000000600 -0.000000247 41 1 0.000001067 0.000002377 0.000000736 42 1 0.000000352 0.000001880 0.000000744 43 1 -0.000000754 -0.000000377 0.000000072 44 1 -0.000002080 -0.000001007 0.000000182 45 1 -0.000001718 -0.000000652 0.000000231 46 1 0.000002627 -0.000000160 -0.000000899 47 1 0.000002662 -0.000001786 -0.000001639 48 1 0.000002320 -0.000000604 -0.000001013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003858 RMS 0.000001443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000259 RMS 0.000000051 Search for a local minimum. Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 25 DE= -1.41D-11 DEPred=-2.73D-12 R= 5.16D+00 Trust test= 5.16D+00 RLast= 2.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00171 0.00276 0.00290 0.00323 0.00701 Eigenvalues --- 0.00877 0.01003 0.01260 0.01345 0.01630 Eigenvalues --- 0.01721 0.01799 0.01866 0.02082 0.02100 Eigenvalues --- 0.02150 0.02157 0.02187 0.02191 0.02202 Eigenvalues --- 0.02209 0.02210 0.02220 0.02226 0.02234 Eigenvalues --- 0.02246 0.02263 0.02269 0.02292 0.02389 Eigenvalues --- 0.02417 0.02489 0.02899 0.03755 0.04529 Eigenvalues --- 0.04792 0.05070 0.05418 0.05538 0.05566 Eigenvalues --- 0.05663 0.05985 0.06664 0.06835 0.07263 Eigenvalues --- 0.07515 0.08403 0.08641 0.09471 0.12716 Eigenvalues --- 0.15230 0.15430 0.15822 0.15971 0.15976 Eigenvalues --- 0.15999 0.16000 0.16002 0.16006 0.16008 Eigenvalues --- 0.16010 0.16031 0.16204 0.16821 0.17251 Eigenvalues --- 0.18906 0.19805 0.20703 0.22019 0.22098 Eigenvalues --- 0.22593 0.22928 0.23313 0.23538 0.24013 Eigenvalues --- 0.24474 0.24618 0.24697 0.24853 0.24998 Eigenvalues --- 0.25014 0.25122 0.25753 0.25942 0.26360 Eigenvalues --- 0.28219 0.29396 0.29511 0.30585 0.31344 Eigenvalues --- 0.33182 0.33956 0.34390 0.34568 0.34631 Eigenvalues --- 0.34700 0.34898 0.34966 0.35333 0.35417 Eigenvalues --- 0.35493 0.35530 0.35545 0.35592 0.35612 Eigenvalues --- 0.35657 0.35805 0.36077 0.36469 0.37296 Eigenvalues --- 0.38590 0.39025 0.39963 0.42135 0.42543 Eigenvalues --- 0.43057 0.43633 0.45813 0.46078 0.46463 Eigenvalues --- 0.46880 0.46965 0.47308 0.47556 0.47725 Eigenvalues --- 0.48066 0.49727 0.50212 0.51419 0.52442 Eigenvalues --- 0.52947 0.53811 0.54171 0.56117 0.60148 Eigenvalues --- 0.65277 0.68229 1.30135 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-6.29950575D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71074336D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006534 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 0.00000 0.00000 3.27812 R2 3.24509 -0.00000 0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 0.00000 0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 0.00000 0.00000 0.00000 0.00000 2.65472 R6 1.84069 -0.00000 0.00000 0.00000 0.00000 1.84069 R7 2.54744 -0.00000 0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 -0.00000 0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 -0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 0.00000 0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 -0.00000 0.00000 0.00000 0.00000 2.56916 R12 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 -0.00000 0.00000 -0.00000 -0.00000 2.45928 R14 2.61010 -0.00000 0.00000 0.00000 0.00000 2.61010 R15 2.18792 0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 R17 2.04379 0.00000 0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 -0.00000 0.00000 0.00000 0.00000 2.92940 R19 2.06227 0.00000 0.00000 -0.00000 -0.00000 2.06227 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.94809 -0.00000 0.00000 -0.00000 -0.00000 2.94809 R22 2.87996 0.00000 0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 -0.00000 0.00000 0.00000 0.00000 2.89993 R24 2.84705 0.00000 0.00000 0.00000 0.00000 2.84705 R25 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 R26 2.06343 -0.00000 0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R28 2.06416 0.00000 0.00000 -0.00000 -0.00000 2.06416 R29 2.58320 0.00000 0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 0.00000 0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 0.00000 0.00000 0.00000 0.00000 2.78605 R32 2.71805 -0.00000 0.00000 -0.00000 -0.00000 2.71805 R33 2.64731 0.00000 0.00000 0.00000 0.00000 2.64731 R34 2.64612 0.00000 0.00000 -0.00000 -0.00000 2.64612 R35 2.61895 -0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04983 0.00000 0.00000 -0.00000 -0.00000 2.04983 R37 2.64540 -0.00000 0.00000 0.00000 0.00000 2.64540 R38 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 R39 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R40 2.62105 -0.00000 0.00000 0.00000 0.00000 2.62105 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63477 0.00000 0.00000 0.00000 0.00000 2.63477 R44 2.63587 0.00000 0.00000 -0.00000 -0.00000 2.63587 R45 2.62003 0.00000 0.00000 -0.00000 -0.00000 2.62003 R46 2.04525 -0.00000 0.00000 0.00000 0.00000 2.04525 R47 2.61831 -0.00000 0.00000 0.00000 0.00000 2.61831 R48 2.62919 0.00000 0.00000 -0.00000 -0.00000 2.62919 R49 2.04712 -0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61669 -0.00000 0.00000 0.00000 0.00000 2.61670 R51 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 A1 1.56221 -0.00000 0.00000 -0.00000 -0.00000 1.56220 A2 1.87019 -0.00000 0.00000 -0.00000 -0.00000 1.87019 A3 1.91396 -0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11010 0.00000 0.00000 -0.00000 -0.00000 2.11009 A5 2.25696 0.00000 0.00000 0.00000 0.00000 2.25696 A6 1.79034 0.00000 0.00000 -0.00000 -0.00000 1.79034 A7 1.78701 -0.00000 0.00000 -0.00000 -0.00000 1.78701 A8 1.95473 -0.00000 0.00000 0.00000 0.00000 1.95474 A9 2.00678 0.00000 0.00000 0.00000 0.00000 2.00678 A10 2.12408 -0.00000 0.00000 0.00000 0.00000 2.12408 A11 2.15231 0.00000 0.00000 -0.00000 -0.00000 2.15231 A12 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.14307 0.00000 0.00000 -0.00000 -0.00000 2.14307 A14 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94488 -0.00000 0.00000 -0.00000 -0.00000 1.94488 A16 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A17 1.85871 0.00000 0.00000 -0.00000 -0.00000 1.85871 A18 1.93203 0.00000 0.00000 0.00000 0.00000 1.93203 A19 1.91832 0.00000 0.00000 0.00000 0.00000 1.91832 A20 1.90455 -0.00000 0.00000 0.00000 0.00000 1.90455 A21 1.91323 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000355 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-3.564024D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963073 7.943593 6.660917 2 9 0 -2.017621 10.800396 2.891148 3 9 0 2.343909 9.541030 -0.062685 4 8 0 1.107459 8.410652 4.434429 5 7 0 1.136172 11.165351 5.059631 6 7 0 2.178874 10.894552 5.869982 7 7 0 2.712444 12.542349 4.419273 8 7 0 -0.481843 7.355704 6.489844 9 7 0 3.710815 4.230098 12.044771 10 6 0 3.096956 11.744479 5.450729 11 6 0 1.473369 12.143668 4.199514 12 6 0 -0.086381 10.390963 5.135932 13 6 0 -0.045358 9.171860 4.179307 14 6 0 -1.329334 8.305119 4.363563 15 6 0 -1.300566 7.076332 3.444769 16 6 0 -1.461624 7.858334 5.796291 17 6 0 -2.194862 7.254216 8.033316 18 6 0 -0.875568 7.013288 7.768695 19 6 0 2.937375 4.703037 11.324618 20 6 0 0.107867 6.426484 8.697198 21 6 0 -0.142414 6.376769 10.074657 22 6 0 0.779874 5.809663 10.939794 23 6 0 1.975711 5.289878 10.430410 24 6 0 2.242098 5.342176 9.058081 25 6 0 1.310306 5.908359 8.200778 26 6 0 0.057523 9.665803 2.741241 27 6 0 1.171721 9.358325 1.961510 28 6 0 1.260257 9.850205 0.668261 29 6 0 0.278749 10.647993 0.102643 30 6 0 -0.837668 10.960997 0.871651 31 6 0 -0.925918 10.468067 2.162625 32 1 0 4.074908 11.795120 5.907726 33 1 0 0.791976 12.527156 3.452293 34 1 0 0.984171 7.984350 5.301518 35 1 0 -2.195674 8.924091 4.116279 36 1 0 -2.751521 7.048794 8.935511 37 1 0 -1.056118 6.799175 10.478814 38 1 0 0.585217 5.774248 12.005616 39 1 0 3.171179 4.938521 8.671783 40 1 0 1.505895 5.946650 7.135453 41 1 0 1.964075 8.743453 2.368297 42 1 0 0.391085 11.011770 -0.911535 43 1 0 -1.638641 11.581036 0.486671 44 1 0 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6.248895 9.559038 5.019428 5.935956 18 C 2.539748 6.279883 8.836573 4.123391 5.350304 19 C 8.189420 11.526196 12.386648 8.035528 9.179101 20 C 3.984813 7.573573 9.562208 4.807006 6.061861 21 C 4.697305 8.642203 10.906881 6.124625 7.050942 22 C 6.072240 9.874922 11.722791 7.013717 7.961574 23 C 6.755950 10.156425 11.327529 6.815048 8.004454 24 C 6.293455 9.271916 10.041370 5.664019 7.149829 25 C 4.977461 7.949798 9.085673 4.526367 6.126426 26 C 5.239644 2.369810 3.620101 2.354710 2.964298 27 C 6.417353 3.621560 2.346224 2.649065 3.586776 28 C 7.575198 4.072908 1.343195 4.034809 4.585754 29 C 7.799625 3.615564 2.348955 4.945385 5.057130 30 C 6.865689 2.344451 3.607177 4.793868 4.634326 31 C 5.545954 1.353885 4.062410 3.678135 3.623681 32 H 8.058209 6.870817 6.612343 4.736136 3.122826 33 H 6.738302 3.345209 4.866263 4.243787 2.134600 34 H 4.174968 4.769775 5.748636 0.974052 3.193804 35 H 2.832924 2.247925 6.200982 3.357906 4.124847 36 H 2.453405 7.151744 10.636831 6.083266 6.861679 37 H 4.418428 8.631739 11.410571 6.619102 7.296380 38 H 6.772166 10.728954 12.764229 8.034067 8.809896 39 H 7.120610 9.731442 9.907491 5.854041 7.480796 40 H 4.917789 7.347662 8.089192 3.677715 5.628550 41 H 6.583552 4.512016 2.586518 2.261293 3.714067 42 H 8.832108 4.506323 2.587885 5.988184 6.019433 43 H 7.287416 2.556274 4.508229 5.759965 5.365104 44 H 4.097874 2.295519 6.132934 3.359040 2.079503 45 H 3.530092 3.835361 6.740253 2.708671 2.046899 46 H 4.207491 4.673682 5.548235 2.578862 5.132333 47 H 3.481046 4.402409 6.595639 3.916705 5.940373 48 H 4.618589 3.530988 4.882547 3.303009 5.218965 6 7 8 9 10 6 N 0.000000 7 N 2.259312 0.000000 8 N 4.470693 6.433664 0.000000 9 N 9.213566 11.324243 7.629220 0.000000 10 C 1.319479 1.359540 5.757510 10.016193 0.000000 11 C 2.201929 1.320056 5.656242 11.365685 2.088283 12 C 2.433888 3.602150 3.346979 10.005349 3.473433 13 C 3.282264 4.361565 2.971115 10.019749 4.255470 14 C 4.613241 5.856040 2.478044 10.050366 5.709919 15 C 5.706748 6.850639 3.165570 10.352536 6.719649 16 C 4.741021 6.423319 1.301393 8.886041 6.000183 17 C 6.087826 8.068910 2.308038 7.753327 7.405104 18 C 5.291402 7.393441 1.381205 6.860457 6.598340 19 C 8.286328 10.449364 6.488662 1.157800 9.171147 20 C 5.678543 7.904952 2.466499 5.386241 6.910520 21 C 6.593787 8.840133 3.731542 4.830829 7.790156 22 C 7.315483 9.569801 4.876907 3.508050 8.409563 23 C 7.228496 9.448539 5.082841 2.596128 8.228991 24 C 6.402879 8.578011 4.250882 3.509154 7.398193 25 C 5.572176 7.763737 2.869478 4.832730 6.694415 26 C 3.974793 4.258981 4.436158 11.377570 4.571693 27 C 4.318623 4.307254 5.220209 11.593872 4.644881 28 C 5.384461 4.840102 6.568735 12.923460 5.462028 29 C 6.077291 5.305163 7.225926 13.985095 6.143827 30 C 5.838429 5.262090 6.684972 13.814207 6.087944 31 C 4.854495 4.757393 5.348723 12.572524 5.350176 32 H 2.099379 2.151779 6.388369 9.748099 1.080648 33 H 3.230186 2.150227 6.131334 12.295994 3.149486 34 H 3.196833 4.953851 1.989098 8.185380 4.315634 35 H 5.108313 6.105180 3.321274 10.944458 6.143882 36 H 6.963915 8.968303 3.350659 7.705474 8.270299 37 H 6.962658 9.159920 4.068340 5.637022 8.184478 38 H 8.148820 10.386765 5.836383 3.486444 9.215153 39 H 6.656505 8.724247 4.893690 3.488570 7.530057 40 H 5.151316 7.234407 2.520585 5.648860 6.243765 41 H 4.115235 4.381572 4.989540 10.819224 4.448704 42 H 7.014193 6.012396 8.301159 14.995918 6.952483 43 H 6.635112 5.943183 7.431669 14.705191 6.862541 44 H 3.262830 3.973285 4.035702 10.906515 4.128595 45 H 2.517040 4.195412 2.730767 9.136741 3.752598 46 H 5.578997 6.864234 2.969698 9.615430 6.578060 47 H 6.621088 7.852122 3.465593 10.532079 7.696649 48 H 6.030032 6.830244 4.170489 11.310954 6.892785 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337451 1.550170 0.000000 14 C 4.755683 2.547986 1.560060 0.000000 15 C 5.825998 3.914213 2.550752 1.534577 0.000000 16 C 5.433964 2.956616 2.519087 1.506595 2.483369 17 C 7.215310 4.762322 4.811561 3.914157 4.678266 18 C 6.676628 4.354646 4.269940 3.670103 4.345219 19 C 10.405451 8.932829 8.939941 8.923906 9.256602 20 C 7.401347 5.332676 5.288847 4.937126 5.476677 21 C 8.389587 6.364581 6.525114 6.143607 6.766544 22 C 9.275340 7.444697 7.595365 7.343219 7.880867 23 C 9.276360 7.635757 7.630911 7.538013 7.919885 24 C 8.393862 6.804066 6.610702 6.600959 6.860542 25 C 7.410519 5.606938 5.353550 5.237975 5.549814 26 C 3.204840 2.506215 1.524007 2.531158 3.007444 27 C 3.585776 3.567369 2.536666 3.624139 3.676923 28 C 4.216058 4.697440 3.806865 4.769542 4.686277 29 C 4.522004 5.053058 4.347781 5.121565 5.140118 30 C 4.220696 4.367318 3.843092 4.414621 4.682504 31 C 3.565549 3.090522 2.553927 3.112108 3.645288 32 H 3.131690 4.459109 5.181266 6.615919 7.564975 33 H 1.081526 2.858229 3.533792 4.812065 5.838688 34 H 4.330549 2.639183 1.931183 2.516934 3.080915 35 H 4.882057 2.764150 2.165461 1.093078 2.160175 36 H 8.138617 5.719253 5.869600 4.950118 5.679284 37 H 8.625051 6.510584 6.806986 6.303872 7.043745 38 H 10.114028 8.304075 8.555262 8.274769 8.862262 39 H 8.648577 7.269323 6.960576 7.081621 7.203361 40 H 6.857393 5.126924 4.641893 4.613489 4.772164 41 H 3.893021 3.818176 2.738815 3.875534 3.820467 42 H 5.345593 6.097970 5.430693 6.173529 6.109562 43 H 4.877127 5.043948 4.688095 5.085036 5.399723 44 H 2.739813 1.091308 2.188558 2.812828 4.236297 45 H 3.312782 1.091497 2.178737 2.764248 4.187539 46 H 5.995618 4.196732 2.768768 2.164384 1.091919 47 H 6.786049 4.711302 3.502286 2.170087 1.092080 48 H 5.787707 4.240020 2.811284 2.173023 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737538 6.609164 5.702665 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715906 3.024819 2.502026 3.721408 1.400894 22 C 5.973022 4.402658 3.774264 2.455101 2.421012 23 C 6.315639 5.195995 4.264347 1.438328 2.790114 24 C 5.539665 4.938893 3.764967 2.455422 2.420930 25 C 4.155425 3.758401 2.487088 3.722705 1.400266 26 C 3.861099 6.236590 5.760364 10.324580 6.780055 27 C 4.887743 7.254516 6.588930 10.604577 7.422734 28 C 6.137823 8.539382 7.938892 11.952573 8.804186 29 C 6.574855 8.973965 8.562236 12.974726 9.576884 30 C 5.853881 8.177509 7.947016 12.754510 9.093681 31 C 4.505687 6.812054 6.585291 11.493595 7.752661 32 H 6.794401 8.027948 7.129960 8.996351 7.234695 33 H 5.689547 7.596767 7.198248 11.304560 8.074356 34 H 2.498518 4.254652 3.238603 7.131603 3.837381 35 H 2.120638 4.258129 4.328278 9.804368 5.703434 36 H 3.489110 1.079825 2.209506 6.601057 2.936011 37 H 4.817912 2.735738 2.724553 4.588809 2.160536 38 H 6.862120 5.069350 4.649797 2.672808 3.405717 39 H 6.185194 5.879157 4.636420 2.673509 3.405666 40 H 3.775455 4.026350 2.685159 4.598348 2.150295 41 H 4.926458 7.183803 6.342029 9.873599 6.990625 42 H 7.640132 10.040752 9.640470 14.000256 10.650484 43 H 6.487057 8.716800 8.629860 13.627468 9.850505 44 H 3.345128 5.071579 4.942249 9.817310 6.063196 45 H 2.569450 3.921492 3.503306 8.052622 4.427154 46 H 2.756642 4.792194 4.175602 8.556193 5.070473 47 H 2.695588 4.495170 4.396666 9.427724 5.582098 48 H 3.437607 5.711940 5.400009 10.231287 6.522215 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428474 1.398923 0.000000 25 C 2.416862 2.791649 2.407601 1.387000 0.000000 26 C 8.039696 9.088888 9.052706 7.960439 6.744954 27 C 8.742985 9.662098 9.429790 8.224141 7.130915 28 C 10.124847 11.048128 10.798519 9.574728 8.501734 29 C 10.856417 11.878738 11.758055 10.592748 9.439705 30 C 10.305040 11.424543 11.465015 10.395853 9.157459 31 C 8.941636 10.082120 10.177886 9.157424 7.889926 32 H 8.031665 8.485555 8.196308 7.411101 6.896018 33 H 9.086036 10.059201 10.122921 9.227765 8.162429 34 H 5.161043 6.046582 5.877828 4.761852 3.580756 35 H 6.797573 8.069318 8.395011 7.546214 6.170062 36 H 2.925186 4.245391 5.260725 5.278617 4.282389 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875633 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332254 9.136739 8.770689 7.509939 6.517899 42 H 11.935840 12.948632 12.801985 11.617392 10.484466 43 H 11.011474 12.183010 12.309352 11.289490 10.019132 44 H 7.008700 8.169494 8.489986 7.733543 6.498905 45 H 5.361559 6.453505 6.740546 6.028539 4.845767 46 H 6.427449 7.413085 7.282469 6.126893 4.895403 47 H 6.781952 7.935335 8.076706 7.110749 5.798523 48 H 7.826866 8.927794 8.917622 7.806825 6.524843 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385550 0.000000 30 C 2.444230 2.791772 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384696 32 H 5.540758 5.471662 6.257552 7.030343 7.084576 33 H 3.038480 3.522518 3.890526 3.874895 3.430497 34 H 3.200153 3.616440 5.002471 5.883954 5.639437 35 H 2.741854 4.021311 4.968901 5.020347 4.064576 36 H 7.287554 8.328412 9.606752 10.007813 9.164824 37 H 8.326331 9.168260 10.531919 11.147206 10.472156 38 H 10.062371 10.680528 12.066679 12.865772 12.364957 39 H 8.198376 8.280113 9.582934 10.695531 10.638756 40 H 5.936243 6.206520 7.557953 8.548037 8.358899 41 H 2.150525 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166140 43 H 3.410011 3.874755 3.381178 2.166664 1.083612 44 H 2.743358 3.986073 4.912566 4.963868 4.030676 45 H 3.457079 4.471199 5.688119 6.112647 5.416165 46 H 3.348596 3.696521 4.803840 5.520227 5.293094 47 H 4.008414 4.732348 5.658978 5.992655 5.437889 48 H 2.668311 3.178568 3.940603 4.284059 3.914594 31 32 33 34 35 31 C 0.000000 32 H 6.387105 0.000000 33 H 2.975610 4.164453 0.000000 34 H 4.435081 4.943896 4.908529 0.000000 35 H 2.795158 7.125468 4.727474 3.521266 0.000000 36 H 7.803604 8.848458 8.522587 5.294956 5.201028 37 H 9.090474 8.495983 9.251876 5.689622 6.804094 38 H 11.009085 9.252735 10.899718 7.070265 8.938484 39 H 9.472657 7.447797 9.512679 5.041703 8.089530 40 H 7.147444 6.504748 7.574854 2.790652 5.628693 41 H 3.371744 5.127947 4.106735 3.184373 4.515704 42 H 3.388299 7.790155 4.636821 6.936790 6.027325 43 H 2.134361 7.878979 3.949425 6.557289 4.532516 44 H 2.796474 5.164340 2.700426 3.627719 2.583757 45 H 4.097986 4.600116 3.801251 2.521754 3.093850 46 H 4.290353 7.312748 6.170762 2.632725 3.062786 47 H 4.443579 8.541672 6.760767 3.904577 2.515626 48 H 3.114252 7.776420 5.645512 3.731978 2.484138 36 37 38 39 40 36 H 0.000000 37 H 2.306184 0.000000 38 H 4.709972 2.464869 0.000000 39 H 6.292947 4.959580 4.301173 0.000000 40 H 4.751897 4.297531 4.959421 2.479879 0.000000 41 H 8.260569 8.870302 10.178180 7.461135 5.545973 42 H 11.070025 12.230307 13.939947 11.681321 9.573519 43 H 9.652078 11.092720 13.090089 11.586778 9.265027 44 H 5.958084 7.006997 8.971778 8.262525 6.071526 45 H 4.827740 5.469940 7.274713 6.601172 4.537685 46 H 5.805230 6.863088 8.440621 6.355012 4.010117 47 H 5.388727 6.970710 8.869195 7.527347 5.132210 48 H 6.710768 8.106398 9.919738 8.072645 5.681714 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529591 0.000000 44 H 4.479967 5.961038 4.502699 0.000000 45 H 4.552114 7.167960 6.064815 1.778415 0.000000 46 H 3.525007 6.483662 6.129862 4.755637 4.375159 47 H 4.897466 6.913618 6.022614 4.918733 4.847416 48 H 3.518084 5.187036 4.626089 4.443801 4.750879 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775862 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361363 0.0722608 0.0650451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9200949550 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000049 -0.000031 0.000030 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 253. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 1278 224. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 253. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1611 1394. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000191 -0.000003455 -0.000001547 2 9 -0.000001052 -0.000001348 -0.000000221 3 9 0.000001281 0.000003468 0.000001137 4 8 0.000000575 0.000000806 0.000000585 5 7 -0.000002926 0.000001076 0.000001200 6 7 -0.000002143 0.000001789 0.000001602 7 7 -0.000003463 0.000002537 0.000002613 8 7 0.000000661 -0.000001162 -0.000000760 9 7 0.000001089 0.000001209 -0.000000004 10 6 -0.000002503 0.000002418 0.000001692 11 6 -0.000002925 0.000000955 0.000001316 12 6 -0.000001037 -0.000000469 0.000000139 13 6 -0.000000439 0.000000014 0.000000410 14 6 0.000001248 -0.000000932 -0.000000680 15 6 0.000001970 -0.000000967 -0.000000998 16 6 0.000000242 -0.000001793 -0.000000739 17 6 -0.000000027 -0.000002900 -0.000001101 18 6 0.000000466 -0.000001758 -0.000001352 19 6 0.000001155 0.000000779 0.000000102 20 6 0.000000491 -0.000001103 -0.000000531 21 6 0.000000083 -0.000001769 -0.000000823 22 6 0.000000205 -0.000001137 -0.000000752 23 6 0.000001011 -0.000000039 -0.000000049 24 6 0.000001130 0.000000899 -0.000000320 25 6 0.000001580 -0.000000046 -0.000000377 26 6 0.000000168 0.000000506 -0.000000133 27 6 0.000000800 0.000001651 0.000000646 28 6 0.000000639 0.000002269 0.000000657 29 6 0.000000396 0.000001538 0.000000476 30 6 -0.000000269 0.000000157 0.000000335 31 6 -0.000000516 -0.000000230 -0.000000167 32 1 -0.000003177 0.000003328 0.000002566 33 1 -0.000002753 0.000001164 0.000001300 34 1 0.000000450 0.000000772 -0.000000110 35 1 0.000000188 -0.000001908 -0.000000996 36 1 -0.000000048 -0.000003883 -0.000001653 37 1 -0.000000515 -0.000002663 -0.000001056 38 1 -0.000000186 -0.000001655 -0.000000651 39 1 0.000002019 0.000001641 0.000000148 40 1 0.000001655 0.000000595 -0.000000265 41 1 0.000001009 0.000002475 0.000000768 42 1 0.000000371 0.000001863 0.000000778 43 1 -0.000000830 -0.000000384 0.000000106 44 1 -0.000002168 -0.000001000 0.000000078 45 1 -0.000001842 -0.000000698 0.000000281 46 1 0.000002680 -0.000000121 -0.000000916 47 1 0.000002692 -0.000001810 -0.000001644 48 1 0.000002376 -0.000000677 -0.000001087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003883 RMS 0.000001452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000557 RMS 0.000000111 Search for a local minimum. Step number 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 26 DE= -1.32D-11 DEPred=-3.56D-11 R= 3.70D-01 Trust test= 3.70D-01 RLast= 1.85D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= 0 1 1 -1 1 0 Eigenvalues --- 0.00160 0.00273 0.00292 0.00348 0.00704 Eigenvalues --- 0.00909 0.00991 0.01248 0.01289 0.01624 Eigenvalues --- 0.01709 0.01798 0.01866 0.02088 0.02101 Eigenvalues --- 0.02150 0.02158 0.02186 0.02191 0.02203 Eigenvalues --- 0.02209 0.02210 0.02220 0.02225 0.02234 Eigenvalues --- 0.02246 0.02263 0.02269 0.02293 0.02391 Eigenvalues --- 0.02428 0.02489 0.02896 0.03692 0.04532 Eigenvalues --- 0.04810 0.05106 0.05409 0.05523 0.05576 Eigenvalues --- 0.05662 0.05971 0.06679 0.06864 0.07270 Eigenvalues --- 0.07526 0.08454 0.08616 0.09463 0.12687 Eigenvalues --- 0.15451 0.15626 0.15773 0.15950 0.15976 Eigenvalues --- 0.15999 0.16000 0.16001 0.16005 0.16007 Eigenvalues --- 0.16011 0.16036 0.16216 0.17094 0.17202 Eigenvalues --- 0.18915 0.19524 0.20839 0.22021 0.22179 Eigenvalues --- 0.22859 0.22922 0.23233 0.23548 0.23982 Eigenvalues --- 0.24492 0.24658 0.24806 0.24858 0.24974 Eigenvalues --- 0.25013 0.25164 0.25752 0.25956 0.26445 Eigenvalues --- 0.28097 0.29407 0.29485 0.30591 0.31409 Eigenvalues --- 0.33167 0.33964 0.34478 0.34580 0.34634 Eigenvalues --- 0.34699 0.34908 0.34954 0.35347 0.35411 Eigenvalues --- 0.35492 0.35529 0.35543 0.35582 0.35615 Eigenvalues --- 0.35651 0.35799 0.36075 0.36539 0.37415 Eigenvalues --- 0.38577 0.39016 0.39928 0.42119 0.42543 Eigenvalues --- 0.43106 0.43691 0.45814 0.46037 0.46508 Eigenvalues --- 0.46783 0.46963 0.47327 0.47386 0.47705 Eigenvalues --- 0.48066 0.49469 0.50231 0.51316 0.52399 Eigenvalues --- 0.53098 0.53812 0.54129 0.56153 0.60155 Eigenvalues --- 0.65269 0.68393 1.29959 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.43828489D-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: 0.52949 0.47051 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003250 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27812 -0.00000 -0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 0.00000 0.00000 0.00000 0.00000 3.24509 R3 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R4 2.53827 -0.00000 -0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 -0.00000 -0.00000 0.00000 0.00000 2.65472 R6 1.84069 -0.00000 -0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 0.00000 0.00000 0.00000 0.00000 2.54744 R8 2.54279 -0.00000 0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 -0.00000 -0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R11 2.56916 -0.00000 -0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 0.00000 -0.00000 0.00000 0.00000 2.49454 R13 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0.00000 0.00000 0.00000 -0.00022 D98 -3.13421 0.00000 0.00000 0.00000 0.00000 -3.13421 D99 3.13807 -0.00000 -0.00000 -0.00000 -0.00000 3.13807 D100 0.00408 0.00000 -0.00000 -0.00000 -0.00000 0.00408 D101 -3.11013 0.00000 -0.00000 -0.00000 -0.00000 -3.11013 D102 0.02546 -0.00000 -0.00000 -0.00000 -0.00000 0.02546 D103 0.00023 0.00000 -0.00000 0.00000 0.00000 0.00023 D104 3.13583 -0.00000 -0.00000 -0.00000 -0.00000 3.13583 D105 -0.02050 0.00000 0.00000 0.00000 0.00000 -0.02050 D106 3.10838 -0.00000 0.00000 0.00000 0.00000 3.10838 D107 -3.13041 0.00000 0.00000 0.00000 0.00000 -3.13041 D108 -0.00154 -0.00000 0.00000 -0.00000 -0.00000 -0.00154 D109 3.14065 -0.00000 -0.00000 0.00000 -0.00000 3.14065 D110 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D111 0.00507 0.00000 0.00000 0.00000 0.00000 0.00507 D112 -3.13437 0.00000 0.00000 0.00000 0.00000 -3.13437 D113 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D114 -0.00006 0.00000 0.00000 -0.00000 0.00000 -0.00006 D115 -0.00135 -0.00000 -0.00000 -0.00000 -0.00000 -0.00135 D116 3.13938 -0.00000 -0.00000 -0.00000 -0.00000 3.13938 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D119 -3.14066 0.00000 0.00000 -0.00000 0.00000 -3.14066 D120 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D121 3.13044 -0.00000 -0.00000 -0.00000 -0.00000 3.13044 D122 0.00140 0.00000 -0.00000 0.00000 0.00000 0.00140 D123 -0.01003 -0.00000 -0.00000 -0.00000 -0.00000 -0.01003 D124 -3.13907 0.00000 0.00000 0.00000 0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.094983D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963057 7.943636 6.660932 2 9 0 -2.017626 10.800381 2.891134 3 9 0 2.343924 9.541031 -0.062678 4 8 0 1.107467 8.410670 4.434441 5 7 0 1.136150 11.165373 5.059633 6 7 0 2.178851 10.894584 5.869990 7 7 0 2.712415 12.542380 4.419279 8 7 0 -0.481840 7.355697 6.489842 9 7 0 3.710799 4.230037 12.044750 10 6 0 3.096929 11.744515 5.450738 11 6 0 1.473344 12.143689 4.199515 12 6 0 -0.086396 10.390974 5.135928 13 6 0 -0.045356 9.171867 4.179308 14 6 0 -1.329325 8.305115 4.363563 15 6 0 -1.300539 7.076321 3.444780 16 6 0 -1.461618 7.858340 5.796294 17 6 0 -2.194847 7.254258 8.033332 18 6 0 -0.875560 7.013300 7.768699 19 6 0 2.937364 4.702990 11.324603 20 6 0 0.107871 6.426483 8.697198 21 6 0 -0.142391 6.376799 10.074661 22 6 0 0.779891 5.809678 10.939793 23 6 0 1.975704 5.289848 10.430401 24 6 0 2.242073 5.342114 9.058066 25 6 0 1.310286 5.908312 8.200768 26 6 0 0.057527 9.665802 2.741239 27 6 0 1.171730 9.358329 1.961514 28 6 0 1.260266 9.850202 0.668263 29 6 0 0.278754 10.647979 0.102637 30 6 0 -0.837667 10.960979 0.871640 31 6 0 -0.925919 10.468055 2.162616 32 1 0 4.074879 11.795164 5.907739 33 1 0 0.791953 12.527172 3.452290 34 1 0 0.984172 7.984362 5.301526 35 1 0 -2.195669 8.924077 4.116269 36 1 0 -2.751501 7.048853 8.935533 37 1 0 -1.056076 6.799242 10.478824 38 1 0 0.585249 5.774287 12.005619 39 1 0 3.171136 4.938424 8.671761 40 1 0 1.505860 5.946580 7.135439 41 1 0 1.964088 8.743466 2.368309 42 1 0 0.391091 11.011752 -0.911543 43 1 0 -1.638645 11.581010 0.486654 44 1 0 -0.933315 11.037682 4.900448 45 1 0 -0.173308 10.049978 6.169143 46 1 0 -0.411215 6.478189 3.653654 47 1 0 -2.187151 6.460171 3.608848 48 1 0 -1.280115 7.382862 2.396570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823506 0.000000 3 F 8.713360 5.416095 0.000000 4 O 4.663105 4.225958 4.799023 0.000000 5 N 5.454104 3.844725 5.507747 2.824903 0.000000 6 N 5.981045 5.147123 6.087355 3.062432 1.348047 7 N 7.640971 5.267170 5.406645 4.432507 2.188793 8 N 2.555657 5.212983 7.462985 2.804201 4.379158 9 N 9.344339 12.640134 13.291532 9.064869 10.174457 10 C 7.254977 5.796692 5.984990 4.013146 2.081592 11 C 6.586401 3.962728 5.069321 3.758256 1.345588 12 C 4.073117 2.989375 5.801237 2.416401 1.449184 13 C 4.022436 2.863791 4.882559 1.404818 2.478910 14 C 2.842121 2.977945 5.883184 2.440107 3.839812 15 C 3.722880 3.832670 5.626648 2.925477 5.026486 16 C 1.734703 4.171894 7.186177 2.959714 4.269372 17 C 1.717227 6.248887 9.559034 5.019420 5.935928 18 C 2.539747 6.279883 8.836570 4.123387 5.350302 19 C 8.189419 11.526209 12.386645 8.035530 9.179140 20 C 3.984812 7.573579 9.562205 4.807004 6.061874 21 C 4.697306 8.642201 10.906868 6.124611 7.050930 22 C 6.072239 9.874925 11.722780 7.013706 7.961575 23 C 6.755949 10.156437 11.327526 6.815049 8.004486 24 C 6.293453 9.271934 10.041377 5.664033 7.149886 25 C 4.977459 7.949814 9.085681 4.526384 6.126479 26 C 5.239635 2.369810 3.620101 2.354711 2.964303 27 C 6.417348 3.621561 2.346225 2.649067 3.586784 28 C 7.575193 4.072907 1.343195 4.034811 4.585762 29 C 7.799619 3.615565 2.348954 4.945387 5.057138 30 C 6.865679 2.344451 3.607177 4.793869 4.634331 31 C 5.545943 1.353885 4.062410 3.678136 3.623685 32 H 8.058170 6.870816 6.612352 4.736131 3.122827 33 H 6.738271 3.345212 4.866276 4.243791 2.134601 34 H 4.174957 4.769774 5.748637 0.974052 3.193813 35 H 2.832924 2.247926 6.200978 3.357905 4.124847 36 H 2.453406 7.151733 10.636827 6.083256 6.861645 37 H 4.418429 8.631729 11.410551 6.619077 7.296341 38 H 6.772166 10.728953 12.764212 8.034051 8.809882 39 H 7.120608 9.731466 9.907507 5.854067 7.480878 40 H 4.917785 7.347685 8.089210 3.677751 5.628629 41 H 6.583548 4.512016 2.586519 2.261295 3.714074 42 H 8.832102 4.506323 2.587884 5.988186 6.019440 43 H 7.287405 2.556273 4.508229 5.759966 5.365107 44 H 4.097838 2.295514 6.132934 3.359039 2.079503 45 H 3.530047 3.835357 6.740258 2.708672 2.046900 46 H 4.207512 4.673686 5.548235 2.578858 5.132331 47 H 3.481080 4.402416 6.595638 3.916702 5.940373 48 H 4.618609 3.530998 4.882546 3.303008 5.218969 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470707 6.433676 0.000000 9 N 9.213616 11.324294 7.629219 0.000000 10 C 1.319479 1.359539 5.757522 10.016248 0.000000 11 C 2.201929 1.320056 5.656255 11.365730 2.088283 12 C 2.433889 3.602149 3.346994 10.005382 3.473434 13 C 3.282263 4.361565 2.971121 10.019759 4.255468 14 C 4.613238 5.856038 2.478041 10.050361 5.709917 15 C 5.706744 6.850639 3.165552 10.352504 6.719646 16 C 4.741015 6.423313 1.301393 8.886039 6.000176 17 C 6.087796 8.068881 2.308039 7.753326 7.405073 18 C 5.291398 7.393437 1.381205 6.860457 6.598334 19 C 8.286373 10.449409 6.488661 1.157800 9.171196 20 C 5.678555 7.904963 2.466499 5.386240 6.910531 21 C 6.593770 8.840117 3.731540 4.830830 7.790138 22 C 7.315481 9.569798 4.876905 3.508051 8.409559 23 C 7.228532 9.448574 5.082840 2.596128 8.229029 24 C 6.402948 8.578077 4.250882 3.509153 7.398266 25 C 5.572238 7.763793 2.869478 4.832730 6.694478 26 C 3.974795 4.258984 4.436161 11.377577 4.571695 27 C 4.318628 4.307261 5.220210 11.593874 4.644885 28 C 5.384468 4.840112 6.568735 12.923461 5.462034 29 C 6.077297 5.305173 7.225927 13.985099 6.143833 30 C 5.838433 5.262096 6.684974 13.814215 6.087949 31 C 4.854497 4.757397 5.348726 12.572534 5.350178 32 H 2.099379 2.151779 6.388380 9.748159 1.080648 33 H 3.230186 2.150226 6.131348 12.296036 3.149486 34 H 3.196842 4.953859 1.989097 8.185385 4.315641 35 H 5.108313 6.105180 3.321276 10.944460 6.143881 36 H 6.963876 8.968265 3.350659 7.705471 8.270259 37 H 6.962610 9.159872 4.068337 5.637024 8.184426 38 H 8.148801 10.386746 5.836381 3.486446 9.215131 39 H 6.656605 8.724344 4.893691 3.488568 7.530164 40 H 5.151410 7.234493 2.520587 5.648859 6.243859 41 H 4.115240 4.381578 4.989540 10.819222 4.448707 42 H 7.014200 6.012406 8.301160 14.995921 6.952490 43 H 6.635115 5.943188 7.431671 14.705201 6.862545 44 H 3.262831 3.973285 4.035718 10.906553 4.128596 45 H 2.517043 4.195413 2.730786 9.136781 3.752601 46 H 5.578990 6.864231 2.969675 9.615388 6.578053 47 H 6.621083 7.852121 3.465570 10.532035 7.696645 48 H 6.030032 6.830247 4.170475 11.310921 6.892785 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337452 1.550170 0.000000 14 C 4.755682 2.547985 1.560059 0.000000 15 C 5.826000 3.914211 2.550751 1.534577 0.000000 16 C 5.433960 2.956611 2.519085 1.506594 2.483368 17 C 7.215284 4.762300 4.811552 3.914158 4.678275 18 C 6.676625 4.354646 4.269939 3.670101 4.345211 19 C 10.405491 8.932860 8.939950 8.923901 9.256572 20 C 7.401359 5.332689 5.288850 4.937123 5.476660 21 C 8.389575 6.364575 6.525106 6.143603 6.766533 22 C 9.275340 7.444701 7.595361 7.343215 7.880850 23 C 9.276392 7.635783 7.630918 7.538009 7.919858 24 C 8.393920 6.804110 6.610720 6.600956 6.860507 25 C 7.410570 5.606980 5.353568 5.237972 5.549781 26 C 3.204844 2.506216 1.524008 2.531158 3.007445 27 C 3.585784 3.567372 2.536667 3.624138 3.676922 28 C 4.216068 4.697443 3.806866 4.769541 4.686277 29 C 4.522013 5.053059 4.347782 5.121565 5.140120 30 C 4.220702 4.367318 3.843092 4.414620 4.682507 31 C 3.565553 3.090522 2.553928 3.112108 3.645292 32 H 3.131690 4.459109 5.181264 6.615916 7.564970 33 H 1.081526 2.858230 3.533796 4.812069 5.838695 34 H 4.330557 2.639189 1.931183 2.516928 3.080901 35 H 4.882058 2.764149 2.165461 1.093078 2.160176 36 H 8.138583 5.719227 5.869589 4.950120 5.679297 37 H 8.625011 6.510558 6.806967 6.303867 7.043743 38 H 10.114014 8.304069 8.555253 8.274764 8.862249 39 H 8.648660 7.269383 6.960603 7.081619 7.203320 40 H 6.857469 5.126984 4.641924 4.613487 4.772123 41 H 3.893028 3.818178 2.738816 3.875533 3.820465 42 H 5.345602 6.097972 5.430693 6.173529 6.109565 43 H 4.877132 5.043948 4.688095 5.085035 5.399727 44 H 2.739812 1.091309 2.188556 2.812826 4.236296 45 H 3.312782 1.091497 2.178737 2.764244 4.187534 46 H 5.995617 4.196729 2.768767 2.164384 1.091919 47 H 6.786051 4.711300 3.502286 2.170087 1.092080 48 H 5.787713 4.240022 2.811286 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737537 6.609162 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228441 0.000000 21 C 4.715904 3.024820 2.502025 3.721408 1.400894 22 C 5.973020 4.402658 3.774264 2.455102 2.421011 23 C 6.315638 5.195993 4.264347 1.438328 2.790114 24 C 5.539664 4.938890 3.764966 2.455422 2.420930 25 C 4.155425 3.758399 2.487088 3.722705 1.400266 26 C 3.861098 6.236584 5.760362 10.324587 6.780056 27 C 4.887742 7.254511 6.588927 10.604578 7.422732 28 C 6.137823 8.539378 7.938889 11.952574 8.804185 29 C 6.574855 8.973961 8.562234 12.974730 9.576884 30 C 5.853879 8.177503 7.947014 12.754518 9.093682 31 C 4.505686 6.812047 6.585290 11.493604 7.752664 32 H 6.794394 8.027916 7.129954 8.996404 7.234706 33 H 5.689546 7.596746 7.198248 11.304598 8.074369 34 H 2.498513 4.254642 3.238597 7.131607 3.837379 35 H 2.120639 4.258131 4.328279 9.804370 5.703436 36 H 3.489110 1.079825 2.209506 6.601054 2.936010 37 H 4.817909 2.735741 2.724552 4.588809 2.160536 38 H 6.862119 5.069351 4.649797 2.672808 3.405716 39 H 6.185194 5.879154 4.636419 2.673509 3.405666 40 H 3.775455 4.026346 2.685158 4.598349 2.150295 41 H 4.926458 7.183799 6.342026 9.873597 6.990621 42 H 7.640131 10.040748 9.640468 14.000259 10.650484 43 H 6.487055 8.716793 8.629858 13.627478 9.850507 44 H 3.345124 5.071560 4.942251 9.817344 6.063211 45 H 2.569443 3.921463 3.503305 8.052659 4.427170 46 H 2.756641 4.792202 4.175591 8.556154 5.070449 47 H 2.695588 4.495185 4.396656 9.427683 5.582075 48 H 3.437607 5.711949 5.400001 10.231257 6.522199 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428474 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039688 9.088883 9.052711 7.960453 6.744968 27 C 8.742974 9.662089 9.429791 8.224151 7.130926 28 C 10.124836 11.048119 10.798519 9.574738 8.501743 29 C 10.856409 11.878732 11.758058 10.592759 9.439716 30 C 10.305034 11.424540 11.465021 10.395866 9.157471 31 C 8.941631 10.082119 10.177894 9.157439 7.889940 32 H 8.031643 8.485550 8.196349 7.411180 6.896085 33 H 9.086027 10.059204 10.122952 9.227818 8.162477 34 H 5.161029 6.046572 5.877831 4.761867 3.580773 35 H 6.797574 8.069320 8.395013 7.546216 6.170064 36 H 2.925188 4.245391 5.260722 5.278613 4.282385 37 H 1.084724 2.136002 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332241 9.136727 8.770686 7.509948 6.517909 42 H 11.935831 12.948626 12.801987 11.617402 10.484476 43 H 11.011470 12.183009 12.309360 11.289504 10.019144 44 H 7.008700 8.169504 8.490016 7.733587 6.498945 45 H 5.361555 6.453513 6.740579 6.028592 4.845817 46 H 6.427432 7.413061 7.282433 6.126849 4.895362 47 H 6.781942 7.935316 8.076670 7.110700 5.798477 48 H 7.826856 8.927777 8.917596 7.806792 6.524814 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540760 5.471666 6.257558 7.030349 7.084580 33 H 3.038488 3.522529 3.890539 3.874908 3.430507 34 H 3.200153 3.616441 5.002471 5.883955 5.639437 35 H 2.741852 4.021308 4.968897 5.020344 4.064574 36 H 7.287546 8.328407 9.606747 10.007808 9.164817 37 H 8.326314 9.168240 10.531900 11.147189 10.472142 38 H 10.062362 10.680514 12.066664 12.865762 12.364950 39 H 8.198399 8.280133 9.582952 10.695550 10.638777 40 H 5.936268 6.206543 7.557973 8.548056 8.358918 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166664 1.083613 44 H 2.743356 3.986073 4.912566 4.963867 4.030673 45 H 3.457080 4.471202 5.688122 6.112648 5.416165 46 H 3.348597 3.696520 4.803841 5.520230 5.293097 47 H 4.008415 4.732347 5.658978 5.992657 5.437894 48 H 2.668314 3.178567 3.940603 4.284063 3.914600 31 32 33 34 35 31 C 0.000000 32 H 6.387108 0.000000 33 H 2.975618 4.164453 0.000000 34 H 4.435081 4.943903 4.908538 0.000000 35 H 2.795156 7.125467 4.727478 3.521262 0.000000 36 H 7.803596 8.848416 8.522559 5.294945 5.201031 37 H 9.090460 8.495926 9.251842 5.689599 6.804095 38 H 11.009079 9.252709 10.899708 7.070250 8.938486 39 H 9.472679 7.447916 9.512754 5.041729 8.089532 40 H 7.147466 6.504848 7.574922 2.790690 5.628694 41 H 3.371744 5.127950 4.106744 3.184374 4.515701 42 H 3.388299 7.790163 4.636833 6.936790 6.027321 43 H 2.134360 7.878983 3.949433 6.557289 4.532513 44 H 2.796472 5.164342 2.700425 3.627724 2.583756 45 H 4.097984 4.600119 3.801252 2.521763 3.093847 46 H 4.290356 7.312740 6.170767 2.632707 3.062786 47 H 4.443583 8.541666 6.760774 3.904562 2.515627 48 H 3.114259 7.776418 5.645523 3.731966 2.484139 36 37 38 39 40 36 H 0.000000 37 H 2.306192 0.000000 38 H 4.709974 2.464870 0.000000 39 H 6.292942 4.959580 4.301173 0.000000 40 H 4.751891 4.297531 4.959422 2.479880 0.000000 41 H 8.260564 8.870280 10.178162 7.461154 5.545997 42 H 11.070020 12.230290 13.939936 11.681339 9.573537 43 H 9.652069 11.092707 13.090084 11.586799 9.265045 44 H 5.958059 7.006977 8.971779 8.262582 6.071580 45 H 4.827706 5.469910 7.274709 6.601241 4.537754 46 H 5.805242 6.863080 8.440601 6.354960 4.010064 47 H 5.388748 6.970716 8.869183 7.527286 5.132149 48 H 6.710781 8.106396 9.919725 8.072605 5.681677 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479967 5.961037 4.502696 0.000000 45 H 4.552118 7.167962 6.064813 1.778415 0.000000 46 H 3.525004 6.483665 6.129866 4.755635 4.375153 47 H 4.897464 6.913621 6.022619 4.918733 4.847410 48 H 3.518081 5.187040 4.626096 4.443802 4.750878 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361365 0.0722605 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9199119272 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000019 0.000015 -0.000015 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2285. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2254 854. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2285. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2082 342. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000076 -0.000003358 -0.000001514 2 9 -0.000001029 -0.000001431 -0.000000331 3 9 0.000001349 0.000003436 0.000001123 4 8 0.000000572 0.000000994 0.000000255 5 7 -0.000002267 0.000000820 0.000001146 6 7 -0.000002363 0.000001581 0.000001419 7 7 -0.000003236 0.000002476 0.000002219 8 7 0.000000679 -0.000001027 -0.000000666 9 7 0.000001227 0.000001227 0.000000173 10 6 -0.000002970 0.000002570 0.000002003 11 6 -0.000002794 0.000001369 0.000001476 12 6 -0.000001489 -0.000000254 0.000000382 13 6 -0.000000103 0.000000011 0.000000009 14 6 0.000000630 -0.000001210 -0.000000756 15 6 0.000002134 -0.000000907 -0.000001068 16 6 0.000000400 -0.000001791 -0.000000967 17 6 0.000000028 -0.000003067 -0.000001402 18 6 0.000000465 -0.000001766 -0.000000961 19 6 0.000001086 0.000000690 -0.000000026 20 6 0.000000575 -0.000001130 -0.000000663 21 6 0.000000036 -0.000001771 -0.000000792 22 6 0.000000183 -0.000001158 -0.000000604 23 6 0.000000958 0.000000055 -0.000000251 24 6 0.000001451 0.000000728 -0.000000118 25 6 0.000001298 0.000000121 -0.000000373 26 6 0.000000079 0.000000570 0.000000193 27 6 0.000000676 0.000001771 0.000000586 28 6 0.000000788 0.000002208 0.000000767 29 6 0.000000236 0.000001500 0.000000590 30 6 -0.000000345 0.000000237 0.000000221 31 6 -0.000000424 -0.000000205 0.000000041 32 1 -0.000003210 0.000003303 0.000002483 33 1 -0.000002870 0.000001010 0.000001315 34 1 0.000000562 0.000000637 0.000000153 35 1 0.000000204 -0.000001952 -0.000000933 36 1 -0.000000077 -0.000003843 -0.000001704 37 1 -0.000000490 -0.000002748 -0.000001074 38 1 -0.000000196 -0.000001670 -0.000000674 39 1 0.000001978 0.000001707 0.000000143 40 1 0.000001680 0.000000614 -0.000000261 41 1 0.000001081 0.000002378 0.000000745 42 1 0.000000358 0.000001884 0.000000732 43 1 -0.000000746 -0.000000381 0.000000066 44 1 -0.000002102 -0.000001002 0.000000180 45 1 -0.000001719 -0.000000666 0.000000259 46 1 0.000002643 -0.000000181 -0.000000895 47 1 0.000002676 -0.000001773 -0.000001639 48 1 0.000002320 -0.000000605 -0.000001003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003843 RMS 0.000001444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000032 Search for a local minimum. Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 27 DE= 3.55D-11 DEPred=-3.09D-11 R=-1.15D+00 Trust test=-1.15D+00 RLast= 9.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 0 1 1 -1 1 0 Eigenvalues --- 0.00151 0.00232 0.00292 0.00324 0.00696 Eigenvalues --- 0.00888 0.00995 0.01268 0.01348 0.01629 Eigenvalues --- 0.01713 0.01797 0.01867 0.02086 0.02101 Eigenvalues --- 0.02150 0.02157 0.02186 0.02191 0.02204 Eigenvalues --- 0.02209 0.02211 0.02221 0.02224 0.02234 Eigenvalues --- 0.02247 0.02264 0.02269 0.02291 0.02389 Eigenvalues --- 0.02419 0.02489 0.02908 0.03761 0.04539 Eigenvalues --- 0.04803 0.05095 0.05432 0.05535 0.05569 Eigenvalues --- 0.05663 0.05994 0.06661 0.06858 0.07432 Eigenvalues --- 0.07522 0.08432 0.08628 0.09495 0.12721 Eigenvalues --- 0.15503 0.15577 0.15841 0.15972 0.15978 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16008 Eigenvalues --- 0.16013 0.16036 0.16218 0.16965 0.17254 Eigenvalues --- 0.18908 0.19773 0.20839 0.22021 0.22146 Eigenvalues --- 0.22670 0.22944 0.23328 0.23570 0.24020 Eigenvalues --- 0.24547 0.24651 0.24817 0.24862 0.25002 Eigenvalues --- 0.25013 0.25162 0.25808 0.25948 0.26486 Eigenvalues --- 0.28274 0.29398 0.29525 0.30636 0.31506 Eigenvalues --- 0.33174 0.34052 0.34470 0.34585 0.34634 Eigenvalues --- 0.34712 0.34941 0.34974 0.35338 0.35420 Eigenvalues --- 0.35493 0.35535 0.35544 0.35588 0.35618 Eigenvalues --- 0.35650 0.35812 0.36080 0.36499 0.37487 Eigenvalues --- 0.38657 0.39095 0.40048 0.42173 0.42547 Eigenvalues --- 0.43103 0.43676 0.45816 0.46108 0.46509 Eigenvalues --- 0.46896 0.46968 0.47323 0.47507 0.47717 Eigenvalues --- 0.48077 0.49685 0.50292 0.51638 0.52475 Eigenvalues --- 0.53055 0.53819 0.54149 0.56139 0.60171 Eigenvalues --- 0.65216 0.68409 1.30169 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-2.74086817D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.65194 0.34806 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001421 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 -0.00000 0.00000 -0.00000 0.00000 3.27811 R2 3.24509 -0.00000 -0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 -0.00000 -0.00000 0.00000 -0.00000 2.55847 R4 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 0.00000 -0.00000 0.00000 0.00000 2.65472 R6 1.84069 0.00000 0.00000 -0.00000 0.00000 1.84069 R7 2.54744 -0.00000 -0.00000 0.00000 -0.00000 2.54744 R8 2.54279 0.00000 0.00000 -0.00000 0.00000 2.54279 R9 2.73856 -0.00000 0.00000 -0.00000 0.00000 2.73856 R10 2.49345 -0.00000 -0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 -0.00000 0.00000 -0.00000 0.00000 2.56916 R12 2.49454 0.00000 -0.00000 0.00000 0.00000 2.49454 R13 2.45928 0.00000 -0.00000 -0.00000 -0.00000 2.45928 R14 2.61010 0.00000 0.00000 -0.00000 0.00000 2.61010 R15 2.18792 0.00000 0.00000 -0.00000 0.00000 2.18792 R16 2.04213 -0.00000 -0.00000 0.00000 -0.00000 2.04213 R17 2.04379 0.00000 -0.00000 0.00000 0.00000 2.04379 R18 2.92940 -0.00000 0.00000 -0.00000 0.00000 2.92940 R19 2.06227 0.00000 -0.00000 0.00000 -0.00000 2.06227 R20 2.06263 0.00000 -0.00000 0.00000 -0.00000 2.06263 R21 2.94809 0.00000 0.00000 -0.00000 0.00000 2.94809 R22 2.87996 0.00000 -0.00000 0.00000 -0.00000 2.87996 R23 2.89993 -0.00000 -0.00000 0.00000 -0.00000 2.89993 R24 2.84705 0.00000 0.00000 -0.00000 0.00000 2.84705 R25 2.06562 -0.00000 0.00000 -0.00000 -0.00000 2.06562 R26 2.06343 0.00000 -0.00000 0.00000 0.00000 2.06343 R27 2.06373 -0.00000 0.00000 -0.00000 0.00000 2.06373 R28 2.06416 0.00000 -0.00000 0.00000 -0.00000 2.06416 R29 2.58320 0.00000 -0.00000 0.00000 0.00000 2.58320 R30 2.04057 -0.00000 -0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 0.00000 0.00000 0.00000 0.00000 2.78605 R32 2.71805 0.00000 0.00000 -0.00000 -0.00000 2.71805 R33 2.64731 0.00000 0.00000 0.00000 0.00000 2.64731 R34 2.64612 0.00000 -0.00000 0.00000 -0.00000 2.64612 R35 2.61895 0.00000 -0.00000 -0.00000 -0.00000 2.61895 R36 2.04983 -0.00000 -0.00000 -0.00000 -0.00000 2.04983 R37 2.64540 0.00000 0.00000 0.00000 0.00000 2.64540 R38 2.04852 0.00000 -0.00000 0.00000 -0.00000 2.04852 R39 2.64358 0.00000 -0.00000 -0.00000 -0.00000 2.64358 R40 2.62105 0.00000 0.00000 -0.00000 0.00000 2.62105 R41 2.04872 0.00000 -0.00000 0.00000 -0.00000 2.04872 R42 2.04810 0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63477 0.00000 0.00000 -0.00000 0.00000 2.63477 R44 2.63587 -0.00000 -0.00000 0.00000 -0.00000 2.63587 R45 2.62003 -0.00000 -0.00000 0.00000 -0.00000 2.62003 R46 2.04525 0.00000 0.00000 -0.00000 0.00000 2.04525 R47 2.61831 0.00000 0.00000 -0.00000 0.00000 2.61831 R48 2.62919 0.00000 -0.00000 0.00000 -0.00000 2.62919 R49 2.04712 0.00000 0.00000 -0.00000 0.00000 2.04712 R50 2.61669 -0.00000 0.00000 -0.00000 0.00000 2.61669 R51 2.04773 -0.00000 -0.00000 0.00000 -0.00000 2.04773 A1 1.56220 0.00000 -0.00000 0.00000 -0.00000 1.56220 A2 1.87019 -0.00000 -0.00000 -0.00000 -0.00000 1.87019 A3 1.91396 -0.00000 0.00000 -0.00000 0.00000 1.91396 A4 2.11010 0.00000 -0.00000 -0.00000 -0.00000 2.11010 A5 2.25696 -0.00000 0.00000 0.00000 0.00000 2.25696 A6 1.79034 -0.00000 -0.00000 0.00000 0.00000 1.79034 A7 1.78701 -0.00000 -0.00000 0.00000 -0.00000 1.78701 A8 1.95473 0.00000 0.00000 0.00000 0.00000 1.95474 A9 2.00678 0.00000 0.00000 -0.00000 -0.00000 2.00678 A10 2.12408 -0.00000 0.00000 0.00000 0.00000 2.12408 A11 2.15231 -0.00000 -0.00000 0.00000 -0.00000 2.15231 A12 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A13 2.14307 0.00000 -0.00000 0.00000 -0.00000 2.14307 A14 2.21343 0.00000 0.00000 -0.00000 0.00000 2.21343 A15 1.94488 -0.00000 -0.00000 0.00000 -0.00000 1.94488 A16 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A17 1.85871 0.00000 -0.00000 0.00000 -0.00000 1.85871 A18 1.93203 0.00000 0.00000 -0.00000 0.00000 1.93203 A19 1.91832 0.00000 0.00000 -0.00000 0.00000 1.91832 A20 1.90455 -0.00000 0.00000 -0.00000 0.00000 1.90455 A21 1.91323 -0.00000 0.00000 -0.00000 -0.00000 1.91323 A22 1.93146 -0.00000 0.00000 -0.00000 0.00000 1.93146 A23 1.86668 0.00000 -0.00000 0.00000 -0.00000 1.86668 A24 1.92012 0.00000 0.00000 -0.00000 0.00000 1.92012 A25 1.90626 -0.00000 -0.00000 0.00000 -0.00000 1.90626 A26 1.92525 -0.00000 0.00000 -0.00000 0.00000 1.92525 A27 1.93770 -0.00000 -0.00000 0.00000 0.00000 1.93770 A28 1.92767 0.00000 0.00000 -0.00000 0.00000 1.92767 A29 1.88702 0.00000 0.00000 -0.00000 -0.00000 1.88702 A30 1.91087 -0.00000 0.00000 -0.00000 -0.00000 1.91087 A31 1.91011 0.00000 -0.00000 0.00000 -0.00000 1.91011 A32 1.88964 -0.00000 -0.00000 0.00000 -0.00000 1.88964 A33 1.91705 0.00000 0.00000 -0.00000 0.00000 1.91705 A34 1.92474 -0.00000 -0.00000 0.00000 -0.00000 1.92474 A35 1.92856 0.00000 -0.00000 0.00000 -0.00000 1.92856 A36 1.90015 0.00000 0.00000 -0.00000 -0.00000 1.90015 A37 1.89871 -0.00000 0.00000 -0.00000 0.00000 1.89871 A38 1.89408 0.00000 -0.00000 0.00000 -0.00000 1.89408 A39 1.98777 -0.00000 -0.00000 -0.00000 -0.00000 1.98777 A40 2.13580 0.00000 -0.00000 0.00000 -0.00000 2.13580 A41 2.15943 -0.00000 0.00000 -0.00000 0.00000 2.15943 A42 1.92602 -0.00000 0.00000 -0.00000 0.00000 1.92602 A43 2.11004 0.00000 -0.00000 -0.00000 -0.00000 2.11004 A44 2.24687 0.00000 0.00000 0.00000 0.00000 2.24687 A45 1.99397 -0.00000 -0.00000 -0.00000 -0.00000 1.99397 A46 2.08477 -0.00000 0.00000 -0.00000 -0.00000 2.08477 A47 2.20435 0.00000 0.00000 0.00000 0.00000 2.20435 A48 2.11087 0.00000 -0.00000 0.00000 0.00000 2.11087 A49 2.09072 -0.00000 0.00000 0.00000 0.00000 2.09072 A50 2.08160 0.00000 -0.00000 -0.00000 -0.00000 2.08159 A51 2.10532 -0.00000 0.00000 0.00000 0.00000 2.10532 A52 2.09789 0.00000 0.00000 0.00000 0.00000 2.09789 A53 2.07982 -0.00000 -0.00000 -0.00000 -0.00000 2.07982 A54 2.08665 0.00000 -0.00000 0.00000 0.00000 2.08665 A55 2.10323 -0.00000 -0.00000 -0.00000 -0.00000 2.10323 A56 2.09327 -0.00000 0.00000 -0.00000 0.00000 2.09327 A57 2.09026 0.00000 -0.00000 0.00000 -0.00000 2.09026 A58 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A59 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A60 2.08711 0.00000 -0.00000 0.00000 0.00000 2.08711 A61 2.09303 0.00000 0.00000 -0.00000 0.00000 2.09303 A62 2.10304 -0.00000 -0.00000 -0.00000 -0.00000 2.10304 A63 2.10460 0.00000 0.00000 0.00000 0.00000 2.10460 A64 2.08331 -0.00000 0.00000 0.00000 0.00000 2.08331 A65 2.09525 0.00000 -0.00000 -0.00000 -0.00000 2.09525 A66 2.10619 -0.00000 -0.00000 0.00000 -0.00000 2.10619 A67 2.12969 0.00000 0.00000 -0.00000 0.00000 2.12969 A68 2.04686 0.00000 -0.00000 0.00000 0.00000 2.04686 A69 2.08798 -0.00000 0.00000 -0.00000 0.00000 2.08798 A70 2.09456 -0.00000 0.00000 -0.00000 0.00000 2.09456 A71 2.10063 0.00000 -0.00000 0.00000 -0.00000 2.10063 A72 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 A73 2.07361 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-9.639822D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963060 7.943634 6.660933 2 9 0 -2.017626 10.800384 2.891134 3 9 0 2.343919 9.541024 -0.062680 4 8 0 1.107464 8.410669 4.434440 5 7 0 1.136156 11.165370 5.059632 6 7 0 2.178854 10.894581 5.869992 7 7 0 2.712427 12.542369 4.419275 8 7 0 -0.481842 7.355701 6.489844 9 7 0 3.710803 4.230044 12.044750 10 6 0 3.096936 11.744508 5.450739 11 6 0 1.473355 12.143681 4.199509 12 6 0 -0.086393 10.390975 5.135927 13 6 0 -0.045357 9.171868 4.179308 14 6 0 -1.329328 8.305119 4.363565 15 6 0 -1.300547 7.076324 3.444782 16 6 0 -1.461619 7.858343 5.796296 17 6 0 -2.194850 7.254255 8.033332 18 6 0 -0.875562 7.013301 7.768700 19 6 0 2.937367 4.702996 11.324603 20 6 0 0.107870 6.426485 8.697199 21 6 0 -0.142402 6.376777 10.074659 22 6 0 0.779881 5.809657 10.939791 23 6 0 1.975706 5.289852 10.430401 24 6 0 2.242086 5.342142 9.058070 25 6 0 1.310297 5.908338 8.200772 26 6 0 0.057525 9.665802 2.741239 27 6 0 1.171727 9.358326 1.961513 28 6 0 1.260263 9.850198 0.668261 29 6 0 0.278752 10.647977 0.102635 30 6 0 -0.837668 10.960980 0.871639 31 6 0 -0.925919 10.468057 2.162616 32 1 0 4.074884 11.795156 5.907743 33 1 0 0.791968 12.527162 3.452280 34 1 0 0.984170 7.984362 5.301526 35 1 0 -2.195671 8.924083 4.116273 36 1 0 -2.751504 7.048848 8.935532 37 1 0 -1.056097 6.799199 10.478821 38 1 0 0.585230 5.774247 12.005615 39 1 0 3.171158 4.938472 8.671767 40 1 0 1.505880 5.946624 7.135445 41 1 0 1.964084 8.743461 2.368307 42 1 0 0.391089 11.011748 -0.911545 43 1 0 -1.638644 11.581012 0.486654 44 1 0 -0.933311 11.037686 4.900447 45 1 0 -0.173305 10.049980 6.169143 46 1 0 -0.411224 6.478190 3.653654 47 1 0 -2.187159 6.460177 3.608851 48 1 0 -1.280124 7.382866 2.396571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823510 0.000000 3 F 8.713361 5.416095 0.000000 4 O 4.663106 4.225958 4.799022 0.000000 5 N 5.454110 3.844728 5.507746 2.824902 0.000000 6 N 5.981049 5.147126 6.087361 3.062434 1.348047 7 N 7.640978 5.267174 5.406643 4.432503 2.188793 8 N 2.555657 5.212982 7.462984 2.804200 4.379155 9 N 9.344340 12.640133 13.291530 9.064867 10.174451 10 C 7.254982 5.796696 5.984995 4.013146 2.081592 11 C 6.586409 3.962731 5.069316 3.758251 1.345588 12 C 4.073123 2.989376 5.801237 2.416401 1.449184 13 C 4.022438 2.863791 4.882559 1.404818 2.478910 14 C 2.842121 2.977945 5.883184 2.440107 3.839812 15 C 3.722876 3.832669 5.626648 2.925477 5.026486 16 C 1.734704 4.171895 7.186177 2.959714 4.269372 17 C 1.717227 6.248891 9.559035 5.019421 5.935934 18 C 2.539747 6.279885 8.836570 4.123387 5.350303 19 C 8.189419 11.526209 12.386643 8.035529 9.179135 20 C 3.984813 7.573580 9.562204 4.807004 6.061873 21 C 4.697305 8.642210 10.906874 6.124619 7.050946 22 C 6.072239 9.874932 11.722785 7.013712 7.961587 23 C 6.755950 10.156437 11.327524 6.815049 8.004482 24 C 6.293454 9.271927 10.041367 5.664024 7.149865 25 C 4.977460 7.949807 9.085671 4.526373 6.126457 26 C 5.239637 2.369810 3.620101 2.354710 2.964303 27 C 6.417349 3.621561 2.346225 2.649067 3.586784 28 C 7.575194 4.072908 1.343195 4.034811 4.585763 29 C 7.799621 3.615565 2.348954 4.945386 5.057138 30 C 6.865682 2.344451 3.607177 4.793869 4.634332 31 C 5.545946 1.353885 4.062410 3.678136 3.623686 32 H 8.058174 6.870820 6.612360 4.736133 3.122827 33 H 6.738280 3.345215 4.866264 4.243783 2.134601 34 H 4.174957 4.769774 5.748637 0.974052 3.193811 35 H 2.832925 2.247926 6.200979 3.357905 4.124847 36 H 2.453405 7.151737 10.636828 6.083257 6.861651 37 H 4.418428 8.631744 11.410564 6.619092 7.296372 38 H 6.772166 10.728964 12.764221 8.034061 8.809904 39 H 7.120609 9.731454 9.907491 5.854051 7.480843 40 H 4.917787 7.347670 8.089192 3.677727 5.628589 41 H 6.583548 4.512016 2.586519 2.261295 3.714073 42 H 8.832104 4.506323 2.587885 5.988185 6.019441 43 H 7.287408 2.556273 4.508229 5.759966 5.365109 44 H 4.097847 2.295515 6.132932 3.359039 2.079503 45 H 3.530054 3.835357 6.740258 2.708673 2.046900 46 H 4.207508 4.673684 5.548234 2.578859 5.132330 47 H 3.481073 4.402415 6.595637 3.916703 5.940373 48 H 4.618605 3.530995 4.882546 3.303009 5.218969 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470703 6.433672 0.000000 9 N 9.213608 11.324283 7.629220 0.000000 10 C 1.319479 1.359539 5.757518 10.016237 0.000000 11 C 2.201929 1.320056 5.656251 11.365722 2.088283 12 C 2.433889 3.602149 3.346993 10.005380 3.473433 13 C 3.282265 4.361564 2.971120 10.019758 4.255469 14 C 4.613239 5.856038 2.478042 10.050362 5.709917 15 C 5.706747 6.850638 3.165555 10.352507 6.719647 16 C 4.741014 6.423313 1.301393 8.886040 6.000176 17 C 6.087799 8.068886 2.308038 7.753327 7.405076 18 C 5.291397 7.393437 1.381205 6.860457 6.598333 19 C 8.286366 10.449399 6.488661 1.157800 9.171185 20 C 5.678552 7.904960 2.466499 5.386240 6.910527 21 C 6.593786 8.840133 3.731543 4.830830 7.790153 22 C 7.315493 9.569811 4.876907 3.508051 8.409571 23 C 7.228526 9.448566 5.082840 2.596128 8.229020 24 C 6.402922 8.578048 4.250880 3.509153 7.398235 25 C 5.572211 7.763765 2.869476 4.832730 6.694448 26 C 3.974799 4.258984 4.436161 11.377576 4.571698 27 C 4.318633 4.307259 5.220209 11.593872 4.644889 28 C 5.384473 4.840111 6.568734 12.923459 5.462039 29 C 6.077302 5.305174 7.225927 13.985098 6.143838 30 C 5.838437 5.262099 6.684974 13.814214 6.087954 31 C 4.854501 4.757399 5.348726 12.572533 5.350182 32 H 2.099379 2.151779 6.388376 9.748145 1.080648 33 H 3.230186 2.150226 6.131345 12.296029 3.149486 34 H 3.196842 4.953854 1.989096 8.185384 4.315639 35 H 5.108313 6.105181 3.321276 10.944460 6.143882 36 H 6.963880 8.968272 3.350659 7.705473 8.270263 37 H 6.962641 9.159906 4.068341 5.637023 8.184459 38 H 8.148824 10.386771 5.836383 3.486446 9.215155 39 H 6.656564 8.724298 4.893689 3.488568 7.530116 40 H 5.151363 7.234445 2.520583 5.648859 6.243809 41 H 4.115245 4.381574 4.989539 10.819220 4.448710 42 H 7.014205 6.012408 8.301159 14.995920 6.952496 43 H 6.635119 5.943193 7.431671 14.705200 6.862550 44 H 3.262830 3.973286 4.035718 10.906551 4.128596 45 H 2.517041 4.195413 2.730784 9.136779 3.752600 46 H 5.578993 6.864229 2.969678 9.615392 6.578054 47 H 6.621085 7.852120 3.465573 10.532040 7.696646 48 H 6.030035 6.830246 4.170477 11.310924 6.892787 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337450 1.550170 0.000000 14 C 4.755682 2.547985 1.560059 0.000000 15 C 5.825998 3.914212 2.550751 1.534577 0.000000 16 C 5.433960 2.956613 2.519086 1.506594 2.483368 17 C 7.215290 4.762306 4.811554 3.914158 4.678272 18 C 6.676626 4.354649 4.269940 3.670101 4.345211 19 C 10.405484 8.932858 8.939950 8.923902 9.256575 20 C 7.401357 5.332690 5.288850 4.937123 5.476661 21 C 8.389591 6.364590 6.525114 6.143606 6.766531 22 C 9.275353 7.444713 7.595367 7.343218 7.880850 23 C 9.276386 7.635782 7.630918 7.538010 7.919861 24 C 8.393896 6.804097 6.610711 6.600955 6.860513 25 C 7.410546 5.606964 5.353559 5.237970 5.549787 26 C 3.204842 2.506216 1.524008 2.531158 3.007445 27 C 3.585779 3.567371 2.536667 3.624138 3.676922 28 C 4.216063 4.697442 3.806866 4.769541 4.686276 29 C 4.522011 5.053059 4.347782 5.121565 5.140119 30 C 4.220703 4.367318 3.843092 4.414620 4.682506 31 C 3.565553 3.090522 2.553927 3.112108 3.645291 32 H 3.131690 4.459109 5.181266 6.615917 7.564972 33 H 1.081526 2.858230 3.533792 4.812067 5.838691 34 H 4.330552 2.639188 1.931183 2.516928 3.080903 35 H 4.882058 2.764149 2.165461 1.093078 2.160176 36 H 8.138592 5.719233 5.869592 4.950120 5.679293 37 H 8.625043 6.510584 6.806983 6.303873 7.043740 38 H 10.114037 8.304088 8.555264 8.274767 8.862247 39 H 8.648622 7.269360 6.960588 7.081616 7.203328 40 H 6.857426 5.126955 4.641905 4.613483 4.772133 41 H 3.893021 3.818178 2.738816 3.875533 3.820465 42 H 5.345600 6.097972 5.430693 6.173529 6.109564 43 H 4.877134 5.043948 4.688095 5.085036 5.399726 44 H 2.739814 1.091309 2.188557 2.812827 4.236297 45 H 3.312783 1.091497 2.178737 2.764244 4.187535 46 H 5.995614 4.196729 2.768767 2.164384 1.091919 47 H 6.786049 4.711301 3.502286 2.170087 1.092080 48 H 5.787710 4.240021 2.811286 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737537 6.609163 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715906 3.024818 2.502026 3.721408 1.400894 22 C 5.973021 4.402657 3.774264 2.455102 2.421011 23 C 6.315638 5.195994 4.264347 1.438328 2.790114 24 C 5.539663 4.938892 3.764966 2.455422 2.420930 25 C 4.155424 3.758401 2.487088 3.722705 1.400266 26 C 3.861098 6.236585 5.760363 10.324586 6.780056 27 C 4.887742 7.254512 6.588927 10.604576 7.422732 28 C 6.137823 8.539379 7.938890 11.952573 8.804184 29 C 6.574855 8.973962 8.562235 12.974729 9.576884 30 C 5.853880 8.177505 7.947016 12.754517 9.093683 31 C 4.505686 6.812049 6.585291 11.493604 7.752664 32 H 6.794393 8.027918 7.129952 8.996391 7.234700 33 H 5.689546 7.596753 7.198250 11.304591 8.074368 34 H 2.498512 4.254643 3.238597 7.131606 3.837379 35 H 2.120639 4.258131 4.328279 9.804370 5.703436 36 H 3.489110 1.079825 2.209507 6.601056 2.936011 37 H 4.817913 2.735736 2.724553 4.588809 2.160536 38 H 6.862120 5.069349 4.649797 2.672808 3.405717 39 H 6.185193 5.879157 4.636419 2.673509 3.405666 40 H 3.775453 4.026350 2.685158 4.598348 2.150295 41 H 4.926457 7.183799 6.342026 9.873595 6.990621 42 H 7.640132 10.040749 9.640469 14.000257 10.650484 43 H 6.487056 8.716796 8.629859 13.627477 9.850508 44 H 3.345127 5.071568 4.942255 9.817343 6.063213 45 H 2.569444 3.921469 3.503309 8.052658 4.427171 46 H 2.756641 4.792200 4.175591 8.556158 5.070451 47 H 2.695587 4.495181 4.396656 9.427687 5.582077 48 H 3.437607 5.711946 5.400002 10.231260 6.522200 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428474 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039696 9.088889 9.052711 7.960445 6.744958 27 C 8.742981 9.662095 9.429790 8.224142 7.130916 28 C 10.124843 11.048125 10.798518 9.574729 8.501734 29 C 10.856417 11.878738 11.758057 10.592750 9.439707 30 C 10.305042 11.424547 11.465021 10.395858 9.157463 31 C 8.941639 10.082125 10.177893 9.157431 7.889932 32 H 8.031658 8.485561 8.196338 7.411146 6.896052 33 H 9.086044 10.059217 10.122948 9.227796 8.162455 34 H 5.161036 6.046578 5.877830 4.761859 3.580762 35 H 6.797577 8.069322 8.395013 7.546214 6.170061 36 H 2.925184 4.245389 5.260724 5.278617 4.282390 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875633 39 H 3.875114 3.408974 2.155312 1.084138 2.150646 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332247 9.136732 8.770685 7.509939 6.517899 42 H 11.935839 12.948632 12.801986 11.617393 10.484467 43 H 11.011478 12.183016 12.309359 11.289496 10.019136 44 H 7.008715 8.169516 8.490016 7.733575 6.498933 45 H 5.361571 6.453526 6.740578 6.028578 4.845801 46 H 6.427430 7.413060 7.282437 6.126856 4.895370 47 H 6.781937 7.935313 8.076674 7.110710 5.798488 48 H 7.826855 8.927778 8.917598 7.806797 6.524819 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540764 5.471672 6.257566 7.030356 7.084586 33 H 3.038482 3.522518 3.890528 3.874900 3.430503 34 H 3.200153 3.616441 5.002471 5.883955 5.639436 35 H 2.741853 4.021309 4.968898 5.020345 4.064575 36 H 7.287548 8.328408 9.606748 10.007809 9.164819 37 H 8.326328 9.168254 10.531914 11.147203 10.472157 38 H 10.062372 10.680524 12.066675 12.865772 12.364961 39 H 8.198385 8.280117 9.582936 10.695535 10.638763 40 H 5.936250 6.206524 7.557955 8.548039 8.358902 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874755 3.381178 2.166664 1.083613 44 H 2.743356 3.986072 4.912565 4.963866 4.030673 45 H 3.457080 4.471202 5.688122 6.112648 5.416165 46 H 3.348596 3.696519 4.803839 5.520228 5.293096 47 H 4.008415 4.732347 5.658978 5.992657 5.437893 48 H 2.668313 3.178567 3.940602 4.284062 3.914598 31 32 33 34 35 31 C 0.000000 32 H 6.387112 0.000000 33 H 2.975616 4.164453 0.000000 34 H 4.435080 4.943901 4.908532 0.000000 35 H 2.795157 7.125467 4.727479 3.521262 0.000000 36 H 7.803598 8.848419 8.522568 5.294945 5.201030 37 H 9.090475 8.495958 9.251875 5.689612 6.804101 38 H 11.009090 9.252733 10.899731 7.070260 8.938490 39 H 9.472666 7.447863 9.512718 5.041714 8.089528 40 H 7.147450 6.504795 7.574883 2.790666 5.628689 41 H 3.371744 5.127956 4.106732 3.184374 4.515702 42 H 3.388299 7.790171 4.636826 6.936790 6.027323 43 H 2.134360 7.878989 3.949433 6.557289 4.532514 44 H 2.796472 5.164341 2.700428 3.627724 2.583757 45 H 4.097984 4.600117 3.801253 2.521763 3.093846 46 H 4.290355 7.312743 6.170761 2.632710 3.062786 47 H 4.443582 8.541668 6.760771 3.904564 2.515627 48 H 3.114257 7.776422 5.645518 3.731968 2.484139 36 37 38 39 40 36 H 0.000000 37 H 2.306181 0.000000 38 H 4.709970 2.464869 0.000000 39 H 6.292947 4.959580 4.301173 0.000000 40 H 4.751897 4.297531 4.959421 2.479880 0.000000 41 H 8.260564 8.870292 10.178171 7.461137 5.545977 42 H 11.070022 12.230305 13.939947 11.681324 9.573520 43 H 9.652072 11.092723 13.090095 11.586785 9.265030 44 H 5.958067 7.007004 8.971799 8.262562 6.071555 45 H 4.827713 5.469939 7.274729 6.601218 4.537724 46 H 5.805239 6.863076 8.440599 6.354970 4.010077 47 H 5.388743 6.970705 8.869176 7.527301 5.132168 48 H 6.710777 8.106394 9.919724 8.072611 5.681685 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479966 5.961036 4.502696 0.000000 45 H 4.552118 7.167961 6.064813 1.778415 0.000000 46 H 3.525004 6.483663 6.129864 4.755636 4.375154 47 H 4.897464 6.913620 6.022618 4.918734 4.847411 48 H 3.518082 5.187038 4.626094 4.443802 4.750878 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775862 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361364 0.0722606 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9199385429 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000012 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1358 255. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2345 1313. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000084 -0.000003358 -0.000001546 2 9 -0.000001042 -0.000001416 -0.000000301 3 9 0.000001348 0.000003438 0.000001123 4 8 0.000000534 0.000000952 0.000000332 5 7 -0.000002422 0.000000917 0.000001068 6 7 -0.000002260 0.000001487 0.000001522 7 7 -0.000003374 0.000002523 0.000002257 8 7 0.000000634 -0.000001107 -0.000000637 9 7 0.000001201 0.000001211 0.000000144 10 6 -0.000002879 0.000002579 0.000001932 11 6 -0.000002762 0.000001363 0.000001450 12 6 -0.000001518 -0.000000344 0.000000325 13 6 -0.000000101 0.000000013 0.000000106 14 6 0.000000761 -0.000001122 -0.000000730 15 6 0.000002119 -0.000000944 -0.000001075 16 6 0.000000360 -0.000001791 -0.000000944 17 6 0.000000110 -0.000003080 -0.000001382 18 6 0.000000470 -0.000001751 -0.000000960 19 6 0.000001274 0.000000607 0.000000148 20 6 0.000000560 -0.000001120 -0.000000650 21 6 0.000000067 -0.000001743 -0.000000898 22 6 0.000000091 -0.000001053 -0.000000553 23 6 0.000000842 0.000000110 -0.000000254 24 6 0.000001381 0.000000725 -0.000000374 25 6 0.000001265 0.000000092 -0.000000347 26 6 0.000000100 0.000000539 0.000000180 27 6 0.000000709 0.000001756 0.000000583 28 6 0.000000736 0.000002242 0.000000756 29 6 0.000000284 0.000001497 0.000000574 30 6 -0.000000320 0.000000233 0.000000201 31 6 -0.000000432 -0.000000224 0.000000006 32 1 -0.000003199 0.000003296 0.000002500 33 1 -0.000002822 0.000001010 0.000001366 34 1 0.000000577 0.000000671 0.000000075 35 1 0.000000185 -0.000001943 -0.000000940 36 1 -0.000000071 -0.000003834 -0.000001691 37 1 -0.000000458 -0.000002688 -0.000001058 38 1 -0.000000153 -0.000001629 -0.000000652 39 1 0.000001995 0.000001630 0.000000153 40 1 0.000001664 0.000000561 -0.000000240 41 1 0.000001059 0.000002401 0.000000744 42 1 0.000000355 0.000001878 0.000000746 43 1 -0.000000769 -0.000000384 0.000000073 44 1 -0.000002096 -0.000001011 0.000000181 45 1 -0.000001721 -0.000000640 0.000000235 46 1 0.000002637 -0.000000156 -0.000000898 47 1 0.000002673 -0.000001782 -0.000001640 48 1 0.000002327 -0.000000611 -0.000001013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003834 RMS 0.000001442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000259 RMS 0.000000059 Search for a local minimum. Step number 28 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 28 DE= -4.91D-11 DEPred=-9.64D-12 R= 5.09D+00 Trust test= 5.09D+00 RLast= 4.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00155 0.00275 0.00321 0.00405 0.00699 Eigenvalues --- 0.00893 0.00988 0.01261 0.01283 0.01630 Eigenvalues --- 0.01712 0.01797 0.01867 0.02085 0.02100 Eigenvalues --- 0.02150 0.02159 0.02187 0.02193 0.02200 Eigenvalues --- 0.02208 0.02211 0.02223 0.02228 0.02235 Eigenvalues --- 0.02246 0.02263 0.02269 0.02291 0.02402 Eigenvalues --- 0.02418 0.02489 0.02907 0.03682 0.04532 Eigenvalues --- 0.04791 0.05109 0.05411 0.05517 0.05597 Eigenvalues --- 0.05662 0.05965 0.06664 0.06864 0.07235 Eigenvalues --- 0.07539 0.08443 0.08578 0.09455 0.12678 Eigenvalues --- 0.15413 0.15577 0.15761 0.15952 0.15977 Eigenvalues --- 0.15999 0.16000 0.16001 0.16004 0.16007 Eigenvalues --- 0.16012 0.16043 0.16197 0.17121 0.17188 Eigenvalues --- 0.18945 0.19397 0.20855 0.22021 0.22160 Eigenvalues --- 0.22826 0.22899 0.23234 0.23559 0.23991 Eigenvalues --- 0.24462 0.24652 0.24824 0.24885 0.24964 Eigenvalues --- 0.25012 0.25141 0.25686 0.25948 0.26517 Eigenvalues --- 0.28069 0.29407 0.29503 0.30597 0.31351 Eigenvalues --- 0.33155 0.34030 0.34471 0.34559 0.34636 Eigenvalues --- 0.34699 0.34882 0.34962 0.35320 0.35415 Eigenvalues --- 0.35492 0.35532 0.35542 0.35580 0.35618 Eigenvalues --- 0.35647 0.35796 0.36078 0.36452 0.37277 Eigenvalues --- 0.38550 0.39032 0.40040 0.42228 0.42544 Eigenvalues --- 0.43114 0.43670 0.45813 0.46015 0.46528 Eigenvalues --- 0.46756 0.46964 0.47343 0.47393 0.47711 Eigenvalues --- 0.48065 0.49504 0.50274 0.51464 0.52412 Eigenvalues --- 0.53088 0.53796 0.54110 0.56118 0.60133 Eigenvalues --- 0.65125 0.68245 1.29948 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-8.65816945D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.54602890D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004928 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 -0.00000 0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 0.00000 0.00000 0.00000 0.00000 3.24509 R3 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R4 2.53827 -0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 0.00000 0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 -0.00000 0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 0.00000 0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 -0.00000 0.00000 0.00000 0.00000 2.54279 R9 2.73856 -0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R11 2.56916 -0.00000 0.00000 0.00000 0.00000 2.56916 R12 2.49454 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 0.00000 0.00000 0.00000 0.00000 2.45928 R14 2.61010 -0.00000 0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 -0.00000 0.00000 -0.00000 -0.00000 2.18792 R16 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 R17 2.04379 -0.00000 0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 -0.00000 0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 R20 2.06263 -0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.94809 -0.00000 0.00000 0.00000 0.00000 2.94809 R22 2.87996 0.00000 0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 0.00000 0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 0.00000 0.00000 -0.00000 -0.00000 2.84705 R25 2.06562 0.00000 0.00000 -0.00000 -0.00000 2.06562 R26 2.06343 0.00000 0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 -0.00000 0.00000 0.00000 0.00000 2.06373 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58320 -0.00000 0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 0.00000 0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 -0.00000 0.00000 -0.00000 -0.00000 2.78605 R32 2.71805 0.00000 0.00000 0.00000 0.00000 2.71805 R33 2.64731 -0.00000 0.00000 -0.00000 -0.00000 2.64731 R34 2.64612 0.00000 0.00000 -0.00000 -0.00000 2.64612 R35 2.61895 -0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04983 -0.00000 0.00000 0.00000 0.00000 2.04983 R37 2.64540 0.00000 0.00000 -0.00000 -0.00000 2.64540 R38 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R39 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R40 2.62105 -0.00000 0.00000 -0.00000 -0.00000 2.62105 R41 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63477 0.00000 0.00000 0.00000 0.00000 2.63477 R44 2.63587 0.00000 0.00000 -0.00000 -0.00000 2.63587 R45 2.62003 0.00000 0.00000 -0.00000 -0.00000 2.62003 R46 2.04525 -0.00000 0.00000 0.00000 0.00000 2.04525 R47 2.61831 -0.00000 0.00000 0.00000 0.00000 2.61831 R48 2.62919 0.00000 0.00000 -0.00000 -0.00000 2.62919 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61669 0.00000 0.00000 0.00000 0.00000 2.61670 R51 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 A1 1.56220 0.00000 0.00000 0.00000 0.00000 1.56220 A2 1.87019 0.00000 0.00000 0.00000 0.00000 1.87019 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11010 0.00000 0.00000 0.00000 0.00000 2.11010 A5 2.25696 -0.00000 0.00000 -0.00000 -0.00000 2.25696 A6 1.79034 -0.00000 0.00000 0.00000 0.00000 1.79034 A7 1.78701 0.00000 0.00000 -0.00000 -0.00000 1.78701 A8 1.95474 0.00000 0.00000 -0.00000 -0.00000 1.95473 A9 2.00678 -0.00000 0.00000 -0.00000 -0.00000 2.00678 A10 2.12408 -0.00000 0.00000 0.00000 0.00000 2.12408 A11 2.15231 0.00000 0.00000 -0.00000 -0.00000 2.15231 A12 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.14307 0.00000 0.00000 -0.00000 -0.00000 2.14307 A14 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94488 0.00000 0.00000 0.00000 0.00000 1.94488 A16 1.90357 -0.00000 0.00000 -0.00000 -0.00000 1.90357 A17 1.85871 -0.00000 0.00000 0.00000 0.00000 1.85871 A18 1.93203 -0.00000 0.00000 -0.00000 -0.00000 1.93203 A19 1.91832 -0.00000 0.00000 0.00000 0.00000 1.91832 A20 1.90455 0.00000 0.00000 -0.00000 -0.00000 1.90455 A21 1.91323 0.00000 0.00000 -0.00000 -0.00000 1.91323 A22 1.93146 0.00000 0.00000 -0.00000 -0.00000 1.93146 A23 1.86668 -0.00000 0.00000 0.00000 0.00000 1.86668 A24 1.92012 -0.00000 0.00000 0.00000 0.00000 1.92012 A25 1.90626 0.00000 0.00000 -0.00000 -0.00000 1.90626 A26 1.92525 0.00000 0.00000 0.00000 0.00000 1.92525 A27 1.93770 0.00000 0.00000 -0.00000 -0.00000 1.93770 A28 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92766 A29 1.88702 -0.00000 0.00000 0.00000 0.00000 1.88702 A30 1.91087 0.00000 0.00000 0.00000 0.00000 1.91087 A31 1.91011 -0.00000 0.00000 0.00000 0.00000 1.91011 A32 1.88964 0.00000 0.00000 0.00000 0.00000 1.88964 A33 1.91705 -0.00000 0.00000 0.00000 0.00000 1.91705 A34 1.92474 0.00000 0.00000 -0.00000 -0.00000 1.92474 A35 1.92856 0.00000 0.00000 -0.00000 -0.00000 1.92856 A36 1.90015 0.00000 0.00000 -0.00000 -0.00000 1.90015 A37 1.89871 -0.00000 0.00000 -0.00000 -0.00000 1.89871 A38 1.89408 -0.00000 0.00000 0.00000 0.00000 1.89408 A39 1.98777 -0.00000 0.00000 0.00000 0.00000 1.98777 A40 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3.13044 -0.00000 0.00000 -0.00000 -0.00000 3.13044 D122 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D123 -0.01003 -0.00000 0.00000 -0.00000 -0.00000 -0.01003 D124 -3.13907 0.00000 0.00000 -0.00000 -0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000308 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-3.643412D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963039 7.943680 6.660944 2 9 0 -2.017632 10.800362 2.891126 3 9 0 2.343941 9.541050 -0.062668 4 8 0 1.107477 8.410680 4.434446 5 7 0 1.136132 11.165388 5.059629 6 7 0 2.178841 10.894608 5.869979 7 7 0 2.712375 12.542422 4.419277 8 7 0 -0.481837 7.355682 6.489838 9 7 0 3.710780 4.229984 12.044742 10 6 0 3.096905 11.744555 5.450729 11 6 0 1.473309 12.143714 4.199516 12 6 0 -0.086404 10.390974 5.135926 13 6 0 -0.045352 9.171867 4.179309 14 6 0 -1.329315 8.305104 4.363560 15 6 0 -1.300511 7.076304 3.444785 16 6 0 -1.461610 7.858339 5.796293 17 6 0 -2.194832 7.254300 8.033345 18 6 0 -0.875553 7.013309 7.768703 19 6 0 2.937349 4.702947 11.324596 20 6 0 0.107872 6.426480 8.697199 21 6 0 -0.142368 6.376838 10.074668 22 6 0 0.779910 5.809704 10.939798 23 6 0 1.975695 5.289818 10.430396 24 6 0 2.242042 5.342042 9.058056 25 6 0 1.310260 5.908253 8.200761 26 6 0 0.057532 9.665802 2.741240 27 6 0 1.171741 9.358338 1.961519 28 6 0 1.260278 9.850211 0.668268 29 6 0 0.278760 10.647979 0.102637 30 6 0 -0.837668 10.960969 0.871635 31 6 0 -0.925919 10.468046 2.162612 32 1 0 4.074856 11.795215 5.907727 33 1 0 0.791909 12.527192 3.452296 34 1 0 0.984182 7.984366 5.301528 35 1 0 -2.195663 8.924056 4.116256 36 1 0 -2.751482 7.048916 8.935553 37 1 0 -1.056030 6.799324 10.478837 38 1 0 0.585286 5.774346 12.005628 39 1 0 3.171083 4.938309 8.671745 40 1 0 1.505816 5.946489 7.135428 41 1 0 1.964103 8.743483 2.368317 42 1 0 0.391097 11.011751 -0.911543 43 1 0 -1.638649 11.580992 0.486646 44 1 0 -0.933331 11.037672 4.900446 45 1 0 -0.173311 10.049979 6.169143 46 1 0 -0.411186 6.478178 3.653673 47 1 0 -2.187121 6.460151 3.608847 48 1 0 -1.280077 7.382840 2.396573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823480 0.000000 3 F 8.713357 5.416095 0.000000 4 O 4.663098 4.225958 4.799023 0.000000 5 N 5.454065 3.844721 5.507740 2.824906 0.000000 6 N 5.981014 5.147119 6.087338 3.062429 1.348047 7 N 7.640931 5.267161 5.406645 4.432519 2.188793 8 N 2.555657 5.212986 7.462989 2.804207 4.379176 9 N 9.344339 12.640145 13.291541 9.064878 10.174499 10 C 7.254943 5.796685 5.984976 4.013151 2.081592 11 C 6.586358 3.962720 5.069327 3.758267 1.345588 12 C 4.073077 2.989376 5.801236 2.416401 1.449184 13 C 4.022420 2.863791 4.882559 1.404818 2.478910 14 C 2.842122 2.977945 5.883185 2.440107 3.839813 15 C 3.722905 3.832677 5.626654 2.925473 5.026486 16 C 1.734703 4.171889 7.186179 2.959715 4.269369 17 C 1.717227 6.248870 9.559033 5.019415 5.935901 18 C 2.539747 6.279878 8.836571 4.123387 5.350301 19 C 8.189419 11.526219 12.386653 8.035539 9.179179 20 C 3.984812 7.573580 9.562209 4.807008 6.061888 21 C 4.697307 8.642191 10.906858 6.124600 7.050914 22 C 6.072240 9.874919 11.722773 7.013699 7.961572 23 C 6.755949 10.156444 11.327532 6.815057 8.004519 24 C 6.293451 9.271953 10.041398 5.664057 7.149952 25 C 4.977457 7.949831 9.085701 4.526410 6.126540 26 C 5.239622 2.369810 3.620101 2.354710 2.964299 27 C 6.417341 3.621561 2.346225 2.649067 3.586779 28 C 7.575186 4.072908 1.343195 4.034811 4.585756 29 C 7.799608 3.615564 2.348954 4.945386 5.057131 30 C 6.865664 2.344451 3.607177 4.793869 4.634325 31 C 5.545924 1.353885 4.062410 3.678136 3.623679 32 H 8.058140 6.870809 6.612333 4.736135 3.122827 33 H 6.738223 3.345202 4.866294 4.243804 2.134601 34 H 4.174951 4.769775 5.748636 0.974052 3.193823 35 H 2.832921 2.247925 6.200975 3.357905 4.124849 36 H 2.453407 7.151712 10.636826 6.083250 6.861609 37 H 4.418432 8.631706 11.410530 6.619055 7.296293 38 H 6.772168 10.728941 12.764197 8.034036 8.809862 39 H 7.120606 9.731495 9.907541 5.854104 7.480970 40 H 4.917781 7.347712 8.089247 3.677800 5.628722 41 H 6.583545 4.512017 2.586519 2.261295 3.714070 42 H 8.832092 4.506323 2.587884 5.988185 6.019433 43 H 7.287387 2.556273 4.508229 5.759966 5.365101 44 H 4.097787 2.295516 6.132935 3.359039 2.079503 45 H 3.530007 3.835360 6.740255 2.708670 2.046900 46 H 4.207533 4.673695 5.548253 2.578858 5.132334 47 H 3.481121 4.402418 6.595641 3.916702 5.940374 48 H 4.618632 3.531010 4.882545 3.302997 5.218966 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470730 6.433699 0.000000 9 N 9.213672 11.324361 7.629219 0.000000 10 C 1.319479 1.359539 5.757547 10.016318 0.000000 11 C 2.201929 1.320056 5.656273 11.365781 2.088283 12 C 2.433889 3.602149 3.347005 10.005406 3.473434 13 C 3.282261 4.361569 2.971127 10.019769 4.255469 14 C 4.613240 5.856042 2.478040 10.050359 5.709920 15 C 5.706741 6.850645 3.165538 10.352479 6.719647 16 C 4.741016 6.423313 1.301393 8.886039 6.000179 17 C 6.087775 8.068854 2.308039 7.753325 7.405051 18 C 5.291404 7.393441 1.381204 6.860457 6.598342 19 C 8.286425 10.449469 6.488661 1.157800 9.171260 20 C 5.678578 7.904986 2.466499 5.386240 6.910558 21 C 6.593759 8.840103 3.731538 4.830830 7.790128 22 C 7.315484 9.569801 4.876904 3.508051 8.409566 23 C 7.228578 9.448625 5.082839 2.596128 8.229084 24 C 6.403032 8.578167 4.250883 3.509153 7.398363 25 C 5.572316 7.763874 2.869480 4.832730 6.694565 26 C 3.974786 4.258984 4.436165 11.377587 4.571689 27 C 4.318615 4.307263 5.220214 11.593883 4.644876 28 C 5.384452 4.840109 6.568739 12.923470 5.462022 29 C 6.077283 5.305165 7.225930 13.985109 6.143819 30 C 5.838422 5.262087 6.684977 13.814226 6.087936 31 C 4.854489 4.757390 5.348730 12.572545 5.350169 32 H 2.099379 2.151779 6.388408 9.748242 1.080648 33 H 3.230186 2.150226 6.131363 12.296081 3.149486 34 H 3.196851 4.953876 1.989104 8.185393 4.315656 35 H 5.108317 6.105181 3.321278 10.944462 6.143884 36 H 6.963848 8.968227 3.350659 7.705470 8.270227 37 H 6.962564 9.159820 4.068333 5.637024 8.184378 38 H 8.148784 10.386726 5.836378 3.486446 9.215114 39 H 6.656721 8.724473 4.893693 3.488568 7.530301 40 H 5.151524 7.234611 2.520590 5.648860 6.243985 41 H 4.115226 4.381585 4.989544 10.819230 4.448701 42 H 7.014185 6.012398 8.301162 14.995932 6.952474 43 H 6.635105 5.943176 7.431673 14.705213 6.862532 44 H 3.262833 3.973282 4.035724 10.906574 4.128595 45 H 2.517045 4.195413 2.730800 9.136804 3.752602 46 H 5.578988 6.864244 2.969653 9.615353 6.578058 47 H 6.621084 7.852126 3.465557 10.532009 7.696648 48 H 6.030023 6.830248 4.170461 11.310893 6.892779 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337456 1.550170 0.000000 14 C 4.755685 2.547986 1.560060 0.000000 15 C 5.826006 3.914212 2.550752 1.534577 0.000000 16 C 5.433957 2.956605 2.519083 1.506594 2.483369 17 C 7.215253 4.762271 4.811541 3.914158 4.678287 18 C 6.676624 4.354640 4.269936 3.670100 4.345207 19 C 10.405537 8.932881 8.939960 8.923899 9.256549 20 C 7.401375 5.332694 5.288853 4.937121 5.476648 21 C 8.389558 6.364557 6.525095 6.143599 6.766527 22 C 9.275338 7.444693 7.595354 7.343211 7.880840 23 C 9.276430 7.635801 7.630926 7.538007 7.919837 24 C 8.393993 6.804151 6.610742 6.600956 6.860478 25 C 7.410636 5.607019 5.353591 5.237972 5.549754 26 C 3.204847 2.506216 1.524007 2.531159 3.007450 27 C 3.585790 3.567370 2.536667 3.624139 3.676927 28 C 4.216071 4.697441 3.806866 4.769542 4.686283 29 C 4.522012 5.053058 4.347782 5.121565 5.140128 30 C 4.220697 4.367318 3.843092 4.414620 4.682515 31 C 3.565549 3.090522 2.553927 3.112108 3.645298 32 H 3.131690 4.459109 5.181264 6.615919 7.564970 33 H 1.081526 2.858229 3.533802 4.812070 5.838704 34 H 4.330572 2.639193 1.931184 2.516927 3.080891 35 H 4.882058 2.764154 2.165462 1.093078 2.160175 36 H 8.138543 5.719192 5.869576 4.950120 5.679313 37 H 8.624960 6.510515 6.806944 6.303861 7.043747 38 H 10.113992 8.304049 8.555240 8.274759 8.862243 39 H 8.648765 7.269442 6.960636 7.081620 7.203283 40 H 6.857568 5.127048 4.641963 4.613489 4.772085 41 H 3.893038 3.818176 2.738815 3.875535 3.820468 42 H 5.345600 6.097971 5.430693 6.173529 6.109572 43 H 4.877124 5.043948 4.688095 5.085036 5.399735 44 H 2.739808 1.091309 2.188556 2.812824 4.236297 45 H 3.312781 1.091497 2.178737 2.764247 4.187535 46 H 5.995630 4.196729 2.768770 2.164384 1.091919 47 H 6.786054 4.711301 3.502286 2.170086 1.092080 48 H 5.787716 4.240021 2.811282 2.173023 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737537 6.609162 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228441 0.000000 21 C 4.715903 3.024823 2.502026 3.721409 1.400894 22 C 5.973019 4.402660 3.774264 2.455102 2.421011 23 C 6.315638 5.195993 4.264347 1.438329 2.790113 24 C 5.539665 4.938888 3.764965 2.455422 2.420930 25 C 4.155425 3.758396 2.487087 3.722705 1.400266 26 C 3.861096 6.236574 5.760360 10.324596 6.780059 27 C 4.887743 7.254506 6.588927 10.604586 7.422736 28 C 6.137823 8.539373 7.938890 11.952583 8.804188 29 C 6.574853 8.973953 8.562233 12.974739 9.576887 30 C 5.853876 8.177492 7.947011 12.754528 9.093684 31 C 4.505682 6.812034 6.585287 11.493614 7.752665 32 H 6.794399 8.027898 7.129965 8.996480 7.234738 33 H 5.689539 7.596711 7.198243 11.304637 8.074380 34 H 2.498514 4.254639 3.238598 7.131614 3.837383 35 H 2.120639 4.258129 4.328280 9.804373 5.703437 36 H 3.489110 1.079825 2.209506 6.601053 2.936009 37 H 4.817906 2.735746 2.724552 4.588810 2.160535 38 H 6.862117 5.069355 4.649798 2.672808 3.405716 39 H 6.185195 5.879151 4.636419 2.673509 3.405666 40 H 3.775456 4.026341 2.685156 4.598349 2.150295 41 H 4.926460 7.183797 6.342028 9.873605 6.990626 42 H 7.640130 10.040741 9.640467 14.000268 10.650486 43 H 6.487051 8.716780 8.629854 13.627487 9.850508 44 H 3.345113 5.071523 4.942240 9.817363 6.063212 45 H 2.569439 3.921431 3.503299 8.052680 4.427176 46 H 2.756639 4.792211 4.175581 8.556121 5.070429 47 H 2.695592 4.495210 4.396657 9.427659 5.582066 48 H 3.437608 5.711960 5.399997 10.231231 6.522186 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428475 1.398923 0.000000 25 C 2.416863 2.791650 2.407601 1.387000 0.000000 26 C 8.039677 9.088876 9.052718 7.960474 6.744988 27 C 8.742964 9.662082 9.429798 8.224173 7.130947 28 C 10.124826 11.048112 10.798526 9.574758 8.501763 29 C 10.856399 11.878725 11.758065 10.592779 9.439735 30 C 10.305023 11.424534 11.465028 10.395885 9.157489 31 C 8.941620 10.082112 10.177901 9.157458 7.889958 32 H 8.031636 8.485561 8.196414 7.411290 6.896181 33 H 9.086008 10.059198 10.122984 9.227882 8.162534 34 H 5.161020 6.046567 5.877838 4.761889 3.580799 35 H 6.797574 8.069320 8.395015 7.546219 6.170067 36 H 2.925192 4.245394 5.260721 5.278608 4.282380 37 H 1.084724 2.136002 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156237 3.408799 3.875634 39 H 3.875115 3.408974 2.155312 1.084138 2.150647 40 H 3.397181 3.875420 3.392466 2.145666 1.083807 41 H 8.332231 9.136720 8.770693 7.509971 6.517932 42 H 11.935821 12.948619 12.801994 11.617422 10.484494 43 H 11.011459 12.183003 12.309367 11.289522 10.019161 44 H 7.008679 8.169493 8.490030 7.733623 6.498978 45 H 5.361535 6.453504 6.740597 6.028634 4.845859 46 H 6.427419 7.413041 7.282402 6.126808 4.895324 47 H 6.781947 7.935313 8.076649 7.110663 5.798443 48 H 7.826849 8.927765 8.917573 7.806762 6.524786 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540752 5.471654 6.257541 7.030332 7.084566 33 H 3.038497 3.522545 3.890554 3.874917 3.430508 34 H 3.200153 3.616440 5.002470 5.883954 5.639437 35 H 2.741851 4.021306 4.968895 5.020341 4.064570 36 H 7.287535 8.328401 9.606741 10.007798 9.164803 37 H 8.326291 9.168218 10.531878 11.147167 10.472119 38 H 10.062348 10.680499 12.066650 12.865747 12.364936 39 H 8.198431 8.280166 9.582985 10.695582 10.638807 40 H 5.936304 6.206582 7.558009 8.548088 8.358948 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166664 1.083613 44 H 2.743358 3.986074 4.912567 4.963869 4.030676 45 H 3.457080 4.471200 5.688120 6.112648 5.416166 46 H 3.348608 3.696535 4.803857 5.520246 5.293112 47 H 4.008417 4.732350 5.658981 5.992660 5.437896 48 H 2.668315 3.178566 3.940604 4.284069 3.914610 31 32 33 34 35 31 C 0.000000 32 H 6.387097 0.000000 33 H 2.975618 4.164453 0.000000 34 H 4.435081 4.943917 4.908553 0.000000 35 H 2.795153 7.125470 4.727475 3.521263 0.000000 36 H 7.803580 8.848388 8.522514 5.294940 5.201029 37 H 9.090437 8.495879 9.251790 5.689579 6.804092 38 H 11.009066 9.252695 10.899684 7.070238 8.938486 39 H 9.472709 7.448071 9.512847 5.041762 8.089537 40 H 7.147497 6.504984 7.575010 2.790741 5.628698 41 H 3.371744 5.127940 4.106763 3.184373 4.515700 42 H 3.388299 7.790143 4.636841 6.936790 6.027318 43 H 2.134360 7.878968 3.949429 6.557289 4.532509 44 H 2.796474 5.164341 2.700419 3.627727 2.583759 45 H 4.097986 4.600121 3.801249 2.521766 3.093857 46 H 4.290368 7.312744 6.170783 2.632695 3.062786 47 H 4.443585 8.541669 6.760778 3.904557 2.515624 48 H 3.114267 7.776410 5.645532 3.731951 2.484141 36 37 38 39 40 36 H 0.000000 37 H 2.306205 0.000000 38 H 4.709980 2.464871 0.000000 39 H 6.292935 4.959581 4.301173 0.000000 40 H 4.751882 4.297530 4.959422 2.479881 0.000000 41 H 8.260562 8.870258 10.178147 7.461189 5.546039 42 H 11.070012 12.230268 13.939922 11.681370 9.573568 43 H 9.652053 11.092685 13.090071 11.586828 9.265073 44 H 5.958015 7.006932 8.971757 8.262636 6.071633 45 H 4.827667 5.469864 7.274687 6.601300 4.537820 46 H 5.805255 6.863076 8.440586 6.354911 4.010013 47 H 5.388780 6.970736 8.869189 7.527237 5.132096 48 H 6.710797 8.106397 9.919716 8.072566 5.681641 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479967 5.961040 4.502699 0.000000 45 H 4.552115 7.167961 6.064815 1.778415 0.000000 46 H 3.525017 6.483682 6.129880 4.755636 4.375150 47 H 4.897467 6.913624 6.022621 4.918731 4.847413 48 H 3.518075 5.187046 4.626108 4.443806 4.750878 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361370 0.0722602 0.0650453 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9197270214 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000004 0.000019 -0.000022 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2944. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3580 3414. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2944. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2419 619. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 A.U. after 5 cycles NFock= 5 Conv=0.19D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003429 -0.000001472 2 9 -0.000001025 -0.000001422 -0.000000289 3 9 0.000001351 0.000003427 0.000001132 4 8 0.000000576 0.000000949 0.000000331 5 7 -0.000002397 0.000000967 0.000001132 6 7 -0.000002282 0.000001541 0.000001600 7 7 -0.000003257 0.000002443 0.000002152 8 7 0.000000668 -0.000000990 -0.000000756 9 7 0.000001249 0.000001193 0.000000185 10 6 -0.000002963 0.000002579 0.000001961 11 6 -0.000002842 0.000001304 0.000001418 12 6 -0.000001457 -0.000000222 0.000000333 13 6 -0.000000195 -0.000000145 0.000000098 14 6 0.000000800 -0.000001067 -0.000000751 15 6 0.000002030 -0.000000912 -0.000001107 16 6 0.000000590 -0.000001815 -0.000000878 17 6 0.000000093 -0.000003071 -0.000001348 18 6 0.000000386 -0.000001762 -0.000000909 19 6 0.000000947 0.000000794 -0.000000148 20 6 0.000000537 -0.000001119 -0.000000773 21 6 0.000000070 -0.000001765 -0.000000718 22 6 0.000000150 -0.000001176 -0.000000605 23 6 0.000001048 0.000000006 -0.000000190 24 6 0.000001411 0.000000782 -0.000000122 25 6 0.000001348 0.000000072 -0.000000367 26 6 0.000000110 0.000000547 0.000000119 27 6 0.000000675 0.000001740 0.000000651 28 6 0.000000737 0.000002260 0.000000661 29 6 0.000000311 0.000001484 0.000000578 30 6 -0.000000350 0.000000230 0.000000288 31 6 -0.000000433 -0.000000220 -0.000000074 32 1 -0.000003198 0.000003290 0.000002515 33 1 -0.000002825 0.000001051 0.000001334 34 1 0.000000512 0.000000659 0.000000078 35 1 0.000000219 -0.000001904 -0.000000943 36 1 -0.000000125 -0.000003830 -0.000001694 37 1 -0.000000509 -0.000002756 -0.000001055 38 1 -0.000000214 -0.000001663 -0.000000688 39 1 0.000001984 0.000001707 0.000000127 40 1 0.000001717 0.000000612 -0.000000261 41 1 0.000001055 0.000002396 0.000000734 42 1 0.000000352 0.000001883 0.000000736 43 1 -0.000000765 -0.000000383 0.000000074 44 1 -0.000002094 -0.000001007 0.000000220 45 1 -0.000001725 -0.000000705 0.000000218 46 1 0.000002688 -0.000000164 -0.000000874 47 1 0.000002707 -0.000001768 -0.000001632 48 1 0.000002322 -0.000000620 -0.000001018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003830 RMS 0.000001444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000053 Search for a local minimum. Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 29 DE= 5.78D-11 DEPred=-3.64D-11 R=-1.59D+00 Trust test=-1.59D+00 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00162 0.00271 0.00293 0.00324 0.00690 Eigenvalues --- 0.00873 0.00989 0.01270 0.01352 0.01625 Eigenvalues --- 0.01705 0.01797 0.01869 0.02086 0.02101 Eigenvalues --- 0.02150 0.02158 0.02186 0.02193 0.02204 Eigenvalues --- 0.02208 0.02212 0.02224 0.02228 0.02234 Eigenvalues --- 0.02247 0.02264 0.02270 0.02290 0.02397 Eigenvalues --- 0.02416 0.02489 0.02914 0.03740 0.04538 Eigenvalues --- 0.04813 0.05099 0.05423 0.05549 0.05565 Eigenvalues --- 0.05663 0.05987 0.06651 0.06851 0.07283 Eigenvalues --- 0.07553 0.08420 0.08599 0.09474 0.12724 Eigenvalues --- 0.15343 0.15477 0.15865 0.15962 0.15979 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16008 Eigenvalues --- 0.16013 0.16040 0.16202 0.16971 0.17218 Eigenvalues --- 0.18916 0.19843 0.20813 0.22014 0.22108 Eigenvalues --- 0.22657 0.22926 0.23318 0.23569 0.23982 Eigenvalues --- 0.24520 0.24635 0.24782 0.24856 0.25005 Eigenvalues --- 0.25012 0.25120 0.25771 0.25945 0.26479 Eigenvalues --- 0.28251 0.29393 0.29534 0.30596 0.31320 Eigenvalues --- 0.33171 0.34012 0.34410 0.34561 0.34640 Eigenvalues --- 0.34709 0.34928 0.34969 0.35328 0.35426 Eigenvalues --- 0.35493 0.35539 0.35544 0.35588 0.35623 Eigenvalues --- 0.35643 0.35803 0.36080 0.36442 0.37385 Eigenvalues --- 0.38573 0.39124 0.40003 0.42178 0.42544 Eigenvalues --- 0.43077 0.43674 0.45815 0.46110 0.46490 Eigenvalues --- 0.46822 0.46964 0.47322 0.47536 0.47753 Eigenvalues --- 0.48069 0.49703 0.50358 0.51460 0.52441 Eigenvalues --- 0.53022 0.53742 0.54141 0.56150 0.60195 Eigenvalues --- 0.65098 0.68374 1.30117 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-6.30928698D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.56700 0.43300 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 3.27811 0.00000 0.00000 0.00000 0.00000 3.27811 R2 3.24509 -0.00000 -0.00000 0.00000 -0.00000 3.24509 R3 2.55847 0.00000 -0.00000 0.00000 0.00000 2.55847 R4 2.53827 -0.00000 -0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 0.00000 0.00000 0.00000 0.00000 2.65472 R6 1.84069 -0.00000 0.00000 -0.00000 0.00000 1.84069 R7 2.54744 0.00000 0.00000 0.00000 0.00000 2.54744 R8 2.54279 0.00000 -0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 -0.00000 -0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 0.00000 -0.00000 0.00000 0.00000 2.49345 R11 2.56916 -0.00000 -0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 0.00000 0.00000 -0.00000 0.00000 2.49454 R13 2.45928 -0.00000 -0.00000 -0.00000 -0.00000 2.45928 R14 2.61010 0.00000 0.00000 -0.00000 0.00000 2.61010 R15 2.18792 0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R17 2.04379 0.00000 0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 0.00000 0.00000 0.00000 0.00000 2.92940 R19 2.06227 0.00000 -0.00000 0.00000 -0.00000 2.06227 R20 2.06263 0.00000 -0.00000 0.00000 -0.00000 2.06263 R21 2.94809 -0.00000 -0.00000 -0.00000 -0.00000 2.94809 R22 2.87996 0.00000 0.00000 0.00000 0.00000 2.87996 R23 2.89993 -0.00000 0.00000 0.00000 0.00000 2.89993 R24 2.84705 0.00000 0.00000 0.00000 0.00000 2.84705 R25 2.06562 -0.00000 0.00000 0.00000 0.00000 2.06562 R26 2.06343 0.00000 0.00000 0.00000 0.00000 2.06343 R27 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R28 2.06416 0.00000 -0.00000 0.00000 0.00000 2.06416 R29 2.58320 0.00000 0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R31 2.78605 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00022 D98 -3.13421 -0.00000 0.00000 0.00000 0.00000 -3.13421 D99 3.13807 0.00000 0.00000 -0.00000 0.00000 3.13807 D100 0.00408 -0.00000 0.00000 -0.00000 -0.00000 0.00408 D101 -3.11013 -0.00000 0.00000 0.00000 0.00000 -3.11013 D102 0.02546 -0.00000 -0.00000 -0.00000 -0.00000 0.02546 D103 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D104 3.13583 0.00000 0.00000 0.00000 0.00000 3.13583 D105 -0.02050 0.00000 -0.00000 0.00000 -0.00000 -0.02050 D106 3.10838 0.00000 -0.00000 -0.00000 -0.00000 3.10838 D107 -3.13041 0.00000 -0.00000 0.00000 -0.00000 -3.13041 D108 -0.00154 -0.00000 -0.00000 -0.00000 -0.00000 -0.00154 D109 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D110 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D111 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D112 -3.13437 0.00000 0.00000 0.00000 0.00000 -3.13437 D113 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14079 D114 -0.00006 -0.00000 -0.00000 -0.00000 -0.00000 -0.00006 D115 -0.00135 -0.00000 -0.00000 -0.00000 -0.00000 -0.00135 D116 3.13938 -0.00000 -0.00000 -0.00000 -0.00000 3.13938 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D119 -3.14066 -0.00000 -0.00000 0.00000 -0.00000 -3.14066 D120 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 D121 3.13044 -0.00000 0.00000 -0.00000 0.00000 3.13044 D122 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D123 -0.01003 -0.00000 0.00000 -0.00000 0.00000 -0.01003 D124 -3.13907 0.00000 0.00000 0.00000 0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.026049D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963048 7.943659 6.660940 2 9 0 -2.017629 10.800371 2.891128 3 9 0 2.343933 9.541038 -0.062672 4 8 0 1.107472 8.410676 4.434445 5 7 0 1.136141 11.165383 5.059630 6 7 0 2.178846 10.894600 5.869984 7 7 0 2.712396 12.542400 4.419273 8 7 0 -0.481839 7.355692 6.489842 9 7 0 3.710790 4.230006 12.044744 10 6 0 3.096918 11.744537 5.450731 11 6 0 1.473328 12.143701 4.199511 12 6 0 -0.086400 10.390976 5.135927 13 6 0 -0.045354 9.171868 4.179309 14 6 0 -1.329320 8.305112 4.363563 15 6 0 -1.300527 7.076314 3.444785 16 6 0 -1.461614 7.858342 5.796295 17 6 0 -2.194840 7.254279 8.033340 18 6 0 -0.875557 7.013306 7.768702 19 6 0 2.937356 4.702965 11.324598 20 6 0 0.107872 6.426481 8.697199 21 6 0 -0.142382 6.376811 10.074665 22 6 0 0.779897 5.809683 10.939795 23 6 0 1.975699 5.289831 10.430398 24 6 0 2.242060 5.342084 9.058061 25 6 0 1.310276 5.908289 8.200765 26 6 0 0.057530 9.665802 2.741240 27 6 0 1.171736 9.358333 1.961517 28 6 0 1.260272 9.850204 0.668265 29 6 0 0.278758 10.647976 0.102636 30 6 0 -0.837667 10.960972 0.871636 31 6 0 -0.925918 10.468050 2.162613 32 1 0 4.074867 11.795193 5.907731 33 1 0 0.791933 12.527180 3.452287 34 1 0 0.984176 7.984366 5.301529 35 1 0 -2.195666 8.924069 4.116265 36 1 0 -2.751492 7.048884 8.935544 37 1 0 -1.056058 6.799270 10.478831 38 1 0 0.585262 5.774302 12.005623 39 1 0 3.171115 4.938377 8.671753 40 1 0 1.505843 5.946547 7.135435 41 1 0 1.964096 8.743474 2.368314 42 1 0 0.391095 11.011748 -0.911544 43 1 0 -1.638646 11.580998 0.486648 44 1 0 -0.933323 11.037679 4.900446 45 1 0 -0.173309 10.049982 6.169143 46 1 0 -0.411201 6.478185 3.653665 47 1 0 -2.187137 6.460163 3.608851 48 1 0 -1.280099 7.382852 2.396573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823495 0.000000 3 F 8.713359 5.416095 0.000000 4 O 4.663102 4.225958 4.799023 0.000000 5 N 5.454086 3.844723 5.507743 2.824905 0.000000 6 N 5.981031 5.147121 6.087347 3.062432 1.348047 7 N 7.640953 5.267165 5.406642 4.432511 2.188793 8 N 2.555657 5.212985 7.462987 2.804203 4.379168 9 N 9.344339 12.640141 13.291535 9.064873 10.174482 10 C 7.254961 5.796689 5.984982 4.013149 2.081592 11 C 6.586381 3.962723 5.069321 3.758260 1.345588 12 C 4.073098 2.989376 5.801237 2.416401 1.449184 13 C 4.022428 2.863792 4.882559 1.404818 2.478910 14 C 2.842122 2.977944 5.883185 2.440107 3.839813 15 C 3.722892 3.832672 5.626651 2.925475 5.026486 16 C 1.734703 4.171892 7.186178 2.959714 4.269371 17 C 1.717227 6.248880 9.559034 5.019418 5.935917 18 C 2.539747 6.279882 8.836570 4.123387 5.350304 19 C 8.189419 11.526216 12.386647 8.035534 9.179164 20 C 3.984812 7.573581 9.562206 4.807005 6.061884 21 C 4.697306 8.642200 10.906865 6.124607 7.050930 22 C 6.072240 9.874926 11.722777 7.013704 7.961581 23 C 6.755949 10.156442 11.327528 6.815053 8.004506 24 C 6.293452 9.271942 10.041383 5.664042 7.149918 25 C 4.977458 7.949821 9.085687 4.526393 6.126507 26 C 5.239629 2.369810 3.620101 2.354711 2.964301 27 C 6.417345 3.621561 2.346225 2.649067 3.586781 28 C 7.575190 4.072907 1.343195 4.034811 4.585759 29 C 7.799615 3.615565 2.348954 4.945387 5.057134 30 C 6.865673 2.344451 3.607177 4.793869 4.634328 31 C 5.545935 1.353885 4.062410 3.678136 3.623682 32 H 8.058157 6.870813 6.612341 4.736133 3.122827 33 H 6.738249 3.345206 4.866281 4.243796 2.134601 34 H 4.174954 4.769775 5.748636 0.974052 3.193819 35 H 2.832923 2.247925 6.200977 3.357905 4.124847 36 H 2.453406 7.151725 10.636827 6.083253 6.861630 37 H 4.418430 8.631724 11.410544 6.619070 7.296329 38 H 6.772167 10.728952 12.764206 8.034046 8.809883 39 H 7.120607 9.731477 9.907518 5.854081 7.480919 40 H 4.917783 7.347694 8.089222 3.677768 5.628668 41 H 6.583547 4.512016 2.586519 2.261295 3.714072 42 H 8.832098 4.506323 2.587884 5.988186 6.019436 43 H 7.287397 2.556273 4.508229 5.759966 5.365104 44 H 4.097814 2.295515 6.132935 3.359039 2.079503 45 H 3.530029 3.835359 6.740256 2.708671 2.046900 46 H 4.207522 4.673688 5.548242 2.578858 5.132332 47 H 3.481099 4.402416 6.595640 3.916702 5.940373 48 H 4.618619 3.531001 4.882547 3.303004 5.218968 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470720 6.433688 0.000000 9 N 9.213649 11.324332 7.629219 0.000000 10 C 1.319479 1.359539 5.757536 10.016289 0.000000 11 C 2.201929 1.320056 5.656264 11.365760 2.088283 12 C 2.433889 3.602149 3.347000 10.005397 3.473434 13 C 3.282262 4.361566 2.971124 10.019764 4.255468 14 C 4.613239 5.856039 2.478041 10.050360 5.709918 15 C 5.706744 6.850641 3.165545 10.352491 6.719646 16 C 4.741016 6.423313 1.301393 8.886039 6.000178 17 C 6.087788 8.068870 2.308039 7.753326 7.405065 18 C 5.291403 7.393441 1.381205 6.860457 6.598341 19 C 8.286404 10.449443 6.488661 1.157800 9.171233 20 C 5.678570 7.904977 2.466499 5.386240 6.910548 21 C 6.593774 8.840119 3.731540 4.830830 7.790142 22 C 7.315492 9.569809 4.876905 3.508051 8.409572 23 C 7.228560 9.448604 5.082839 2.596128 8.229061 24 C 6.402989 8.578119 4.250881 3.509153 7.398312 25 C 5.572275 7.763830 2.869478 4.832730 6.694518 26 C 3.974791 4.258982 4.436163 11.377582 4.571691 27 C 4.318622 4.307259 5.220211 11.593877 4.644880 28 C 5.384461 4.840108 6.568737 12.923464 5.462027 29 C 6.077290 5.305166 7.225929 13.985104 6.143825 30 C 5.838427 5.262090 6.684975 13.814221 6.087942 31 C 4.854493 4.757392 5.348728 12.572540 5.350173 32 H 2.099379 2.151779 6.388395 9.748207 1.080648 33 H 3.230186 2.150226 6.131356 12.296062 3.149486 34 H 3.196848 4.953867 1.989100 8.185389 4.315649 35 H 5.108314 6.105179 3.321277 10.944461 6.143881 36 H 6.963865 8.968250 3.350659 7.705471 8.270247 37 H 6.962600 9.159860 4.068337 5.637024 8.184416 38 H 8.148805 10.386749 5.836380 3.486446 9.215136 39 H 6.656658 8.724401 4.893691 3.488568 7.530226 40 H 5.151459 7.234542 2.520587 5.648860 6.243913 41 H 4.115234 4.381578 4.989542 10.819225 4.448703 42 H 7.014192 6.012399 8.301161 14.995926 6.952481 43 H 6.635110 5.943181 7.431672 14.705208 6.862538 44 H 3.262832 3.973284 4.035722 10.906567 4.128596 45 H 2.517044 4.195413 2.730794 9.136796 3.752602 46 H 5.578990 6.864235 2.969665 9.615370 6.578055 47 H 6.621084 7.852122 3.465562 10.532019 7.696646 48 H 6.030029 6.830247 4.170468 11.310907 6.892782 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337453 1.550170 0.000000 14 C 4.755682 2.547985 1.560060 0.000000 15 C 5.826001 3.914211 2.550751 1.534577 0.000000 16 C 5.433958 2.956609 2.519085 1.506594 2.483368 17 C 7.215271 4.762288 4.811547 3.914158 4.678280 18 C 6.676627 4.354645 4.269938 3.670100 4.345208 19 C 10.405518 8.932873 8.939956 8.923900 9.256560 20 C 7.401370 5.332694 5.288852 4.937122 5.476653 21 C 8.389575 6.364573 6.525103 6.143602 6.766529 22 C 9.275347 7.444703 7.595360 7.343214 7.880844 23 C 9.276415 7.635795 7.630923 7.538008 7.919847 24 C 8.393954 6.804130 6.610728 6.600955 6.860492 25 C 7.410599 5.606997 5.353577 5.237971 5.549768 26 C 3.204844 2.506216 1.524008 2.531158 3.007447 27 C 3.585784 3.567371 2.536667 3.624139 3.676925 28 C 4.216066 4.697442 3.806866 4.769541 4.686280 29 C 4.522010 5.053059 4.347782 5.121565 5.140123 30 C 4.220698 4.367318 3.843092 4.414620 4.682510 31 C 3.565549 3.090522 2.553928 3.112108 3.645294 32 H 3.131690 4.459109 5.181264 6.615917 7.564970 33 H 1.081526 2.858230 3.533798 4.812068 5.838697 34 H 4.330564 2.639192 1.931184 2.516927 3.080896 35 H 4.882056 2.764150 2.165461 1.093078 2.160176 36 H 8.138567 5.719212 5.869584 4.950120 5.679304 37 H 8.624998 6.510546 6.806961 6.303866 7.043743 38 H 10.114015 8.304067 8.555251 8.274763 8.862245 39 H 8.648706 7.269409 6.960615 7.081618 7.203301 40 H 6.857509 5.127009 4.641938 4.613486 4.772105 41 H 3.893030 3.818177 2.738816 3.875534 3.820467 42 H 5.345599 6.097972 5.430693 6.173529 6.109568 43 H 4.877126 5.043948 4.688095 5.085035 5.399729 44 H 2.739811 1.091309 2.188556 2.812824 4.236295 45 H 3.312782 1.091497 2.178737 2.764245 4.187535 46 H 5.995620 4.196728 2.768768 2.164384 1.091919 47 H 6.786051 4.711300 3.502286 2.170087 1.092080 48 H 5.787713 4.240022 2.811285 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737537 6.609162 5.702664 0.000000 20 C 3.595657 2.535437 1.474314 4.228441 0.000000 21 C 4.715904 3.024821 2.502026 3.721409 1.400894 22 C 5.973020 4.402659 3.774264 2.455102 2.421011 23 C 6.315638 5.195993 4.264347 1.438329 2.790114 24 C 5.539664 4.938890 3.764966 2.455422 2.420930 25 C 4.155424 3.758398 2.487087 3.722705 1.400266 26 C 3.861097 6.236580 5.760362 10.324591 6.780058 27 C 4.887743 7.254509 6.588927 10.604581 7.422734 28 C 6.137823 8.539376 7.938890 11.952578 8.804186 29 C 6.574854 8.973958 8.562234 12.974735 9.576886 30 C 5.853878 8.177499 7.947014 12.754523 9.093684 31 C 4.505684 6.812042 6.585289 11.493610 7.752665 32 H 6.794397 8.027910 7.129962 8.996448 7.234725 33 H 5.689543 7.596732 7.198248 11.304621 8.074377 34 H 2.498512 4.254640 3.238597 7.131610 3.837381 35 H 2.120639 4.258130 4.328280 9.804372 5.703437 36 H 3.489110 1.079825 2.209506 6.601054 2.936010 37 H 4.817909 2.735742 2.724553 4.588810 2.160535 38 H 6.862118 5.069352 4.649797 2.672808 3.405716 39 H 6.185194 5.879153 4.636419 2.673509 3.405666 40 H 3.775454 4.026345 2.685157 4.598349 2.150295 41 H 4.926459 7.183798 6.342026 9.873599 6.990623 42 H 7.640131 10.040745 9.640468 14.000263 10.650485 43 H 6.487053 8.716788 8.629857 13.627483 9.850508 44 H 3.345119 5.071544 4.942248 9.817357 6.063214 45 H 2.569441 3.921450 3.503305 8.052673 4.427176 46 H 2.756640 4.792206 4.175586 8.556136 5.070439 47 H 2.695589 4.495195 4.396654 9.427668 5.582068 48 H 3.437608 5.711954 5.399999 10.231244 6.522192 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428475 1.398923 0.000000 25 C 2.416863 2.791650 2.407601 1.387000 0.000000 26 C 8.039686 9.088882 9.052715 7.960461 6.744975 27 C 8.742971 9.662087 9.429794 8.224159 7.130933 28 C 10.124833 11.048117 10.798522 9.574745 8.501750 29 C 10.856407 11.878730 11.758061 10.592766 9.439722 30 C 10.305032 11.424540 11.465025 10.395873 9.157477 31 C 8.941629 10.082119 10.177898 9.157446 7.889947 32 H 8.031649 8.485566 8.196387 7.411233 6.896130 33 H 9.086026 10.059209 10.122972 9.227848 8.162502 34 H 5.161026 6.046571 5.877834 4.761876 3.580783 35 H 6.797575 8.069321 8.395014 7.546217 6.170065 36 H 2.925189 4.245392 5.260722 5.278612 4.282384 37 H 1.084724 2.136002 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875115 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332237 9.136724 8.770689 7.509956 6.517916 42 H 11.935829 12.948625 12.801990 11.617409 10.484482 43 H 11.011468 12.183009 12.309364 11.289511 10.019150 44 H 7.008696 8.169505 8.490026 7.733604 6.498960 45 H 5.361552 6.453515 6.740591 6.028612 4.845836 46 H 6.427424 7.413050 7.282417 6.126829 4.895344 47 H 6.781940 7.935310 8.076657 7.110681 5.798459 48 H 7.826851 8.927770 8.917584 7.806777 6.524800 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540755 5.471660 6.257549 7.030340 7.084572 33 H 3.038490 3.522533 3.890542 3.874909 3.430505 34 H 3.200153 3.616440 5.002471 5.883955 5.639437 35 H 2.741852 4.021308 4.968897 5.020343 4.064572 36 H 7.287542 8.328405 9.606745 10.007804 9.164811 37 H 8.326307 9.168233 10.531893 11.147183 10.472136 38 H 10.062359 10.680509 12.066660 12.865758 12.364947 39 H 8.198411 8.280144 9.582963 10.695561 10.638788 40 H 5.936280 6.206556 7.557985 8.548066 8.358928 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166665 1.083613 44 H 2.743357 3.986074 4.912567 4.963868 4.030675 45 H 3.457080 4.471201 5.688121 6.112648 5.416166 46 H 3.348600 3.696526 4.803847 5.520236 5.293102 47 H 4.008416 4.732349 5.658980 5.992659 5.437895 48 H 2.668315 3.178568 3.940604 4.284066 3.914603 31 32 33 34 35 31 C 0.000000 32 H 6.387102 0.000000 33 H 2.975616 4.164453 0.000000 34 H 4.435081 4.943911 4.908545 0.000000 35 H 2.795155 7.125467 4.727475 3.521262 0.000000 36 H 7.803589 8.848405 8.522540 5.294942 5.201030 37 H 9.090454 8.495916 9.251829 5.689592 6.804096 38 H 11.009077 9.252716 10.899708 7.070247 8.938488 39 H 9.472690 7.447987 9.512794 5.041741 8.089533 40 H 7.147476 6.504906 7.574958 2.790709 5.628694 41 H 3.371744 5.127945 4.106750 3.184373 4.515701 42 H 3.388299 7.790152 4.636834 6.936790 6.027320 43 H 2.134360 7.878975 3.949429 6.557289 4.532511 44 H 2.796473 5.164342 2.700423 3.627726 2.583756 45 H 4.097985 4.600120 3.801251 2.521765 3.093851 46 H 4.290360 7.312742 6.170771 2.632701 3.062786 47 H 4.443584 8.541668 6.760774 3.904559 2.515626 48 H 3.114261 7.776416 5.645525 3.731960 2.484139 36 37 38 39 40 36 H 0.000000 37 H 2.306196 0.000000 38 H 4.709976 2.464870 0.000000 39 H 6.292940 4.959580 4.301173 0.000000 40 H 4.751888 4.297530 4.959422 2.479881 0.000000 41 H 8.260563 8.870272 10.178157 7.461166 5.546011 42 H 11.070017 12.230284 13.939933 11.681349 9.573547 43 H 9.652063 11.092702 13.090082 11.586809 9.265054 44 H 5.958040 7.006964 8.971777 8.262605 6.071601 45 H 4.827690 5.469898 7.274707 6.601267 4.537781 46 H 5.805248 6.863077 8.440592 6.354936 4.010041 47 H 5.388761 6.970721 8.869181 7.527262 5.132124 48 H 6.710787 8.106395 9.919719 8.072586 5.681660 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479967 5.961039 4.502698 0.000000 45 H 4.552116 7.167961 6.064814 1.778415 0.000000 46 H 3.525009 6.483671 6.129870 4.755634 4.375152 47 H 4.897466 6.913623 6.022620 4.918731 4.847411 48 H 3.518080 5.187043 4.626100 4.443803 4.750878 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361367 0.0722603 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9197729657 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000002 -0.000008 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 53. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2912 2776. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 53. Iteration 1 A^-1*A deviation from orthogonality is 1.50D-15 for 3217 2670. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000082 -0.000003380 -0.000001529 2 9 -0.000001026 -0.000001425 -0.000000318 3 9 0.000001343 0.000003435 0.000001130 4 8 0.000000524 0.000001008 0.000000282 5 7 -0.000002232 0.000000857 0.000001071 6 7 -0.000002297 0.000001557 0.000001460 7 7 -0.000003311 0.000002497 0.000002098 8 7 0.000000683 -0.000001090 -0.000000708 9 7 0.000001219 0.000001206 0.000000163 10 6 -0.000002994 0.000002507 0.000002113 11 6 -0.000002787 0.000001463 0.000001494 12 6 -0.000001617 -0.000000318 0.000000354 13 6 -0.000000056 0.000000034 0.000000039 14 6 0.000000656 -0.000001238 -0.000000739 15 6 0.000002169 -0.000000938 -0.000001109 16 6 0.000000389 -0.000001687 -0.000000972 17 6 0.000000141 -0.000003034 -0.000001441 18 6 0.000000367 -0.000001804 -0.000000808 19 6 0.000001140 0.000000677 0.000000032 20 6 0.000000601 -0.000001134 -0.000000721 21 6 0.000000078 -0.000001768 -0.000000826 22 6 0.000000192 -0.000001146 -0.000000585 23 6 0.000000870 0.000000110 -0.000000301 24 6 0.000001438 0.000000715 -0.000000157 25 6 0.000001265 0.000000110 -0.000000319 26 6 0.000000068 0.000000523 0.000000212 27 6 0.000000684 0.000001779 0.000000581 28 6 0.000000782 0.000002219 0.000000762 29 6 0.000000261 0.000001487 0.000000588 30 6 -0.000000347 0.000000244 0.000000213 31 6 -0.000000427 -0.000000209 0.000000042 32 1 -0.000003179 0.000003311 0.000002493 33 1 -0.000002839 0.000000989 0.000001353 34 1 0.000000561 0.000000640 0.000000119 35 1 0.000000188 -0.000001937 -0.000000928 36 1 -0.000000077 -0.000003819 -0.000001708 37 1 -0.000000488 -0.000002713 -0.000001068 38 1 -0.000000172 -0.000001645 -0.000000683 39 1 0.000001963 0.000001673 0.000000148 40 1 0.000001678 0.000000587 -0.000000263 41 1 0.000001079 0.000002385 0.000000736 42 1 0.000000349 0.000001883 0.000000734 43 1 -0.000000751 -0.000000389 0.000000061 44 1 -0.000002074 -0.000001006 0.000000194 45 1 -0.000001692 -0.000000667 0.000000223 46 1 0.000002623 -0.000000164 -0.000000895 47 1 0.000002661 -0.000001783 -0.000001634 48 1 0.000002314 -0.000000601 -0.000000988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003819 RMS 0.000001442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000022 Search for a local minimum. Step number 30 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 30 DE= -3.00D-11 DEPred=-2.03D-11 R= 1.48D+00 Trust test= 1.48D+00 RLast= 6.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00147 0.00282 0.00320 0.00383 0.00696 Eigenvalues --- 0.00888 0.00987 0.01271 0.01280 0.01630 Eigenvalues --- 0.01708 0.01797 0.01872 0.02089 0.02101 Eigenvalues --- 0.02150 0.02159 0.02187 0.02193 0.02202 Eigenvalues --- 0.02209 0.02212 0.02224 0.02228 0.02235 Eigenvalues --- 0.02247 0.02263 0.02269 0.02292 0.02395 Eigenvalues --- 0.02422 0.02489 0.02904 0.03688 0.04536 Eigenvalues --- 0.04797 0.05121 0.05415 0.05510 0.05591 Eigenvalues --- 0.05663 0.05968 0.06666 0.06864 0.07220 Eigenvalues --- 0.07563 0.08450 0.08576 0.09460 0.12686 Eigenvalues --- 0.15485 0.15540 0.15822 0.15949 0.15978 Eigenvalues --- 0.15999 0.16000 0.16001 0.16005 0.16007 Eigenvalues --- 0.16013 0.16046 0.16192 0.17126 0.17190 Eigenvalues --- 0.18959 0.19451 0.20820 0.22022 0.22141 Eigenvalues --- 0.22860 0.22911 0.23242 0.23565 0.23999 Eigenvalues --- 0.24515 0.24637 0.24828 0.24884 0.24998 Eigenvalues --- 0.25010 0.25129 0.25754 0.25949 0.26444 Eigenvalues --- 0.28152 0.29408 0.29510 0.30622 0.31385 Eigenvalues --- 0.33165 0.34039 0.34474 0.34563 0.34637 Eigenvalues --- 0.34699 0.34905 0.34960 0.35326 0.35421 Eigenvalues --- 0.35492 0.35537 0.35542 0.35581 0.35620 Eigenvalues --- 0.35650 0.35796 0.36080 0.36455 0.37409 Eigenvalues --- 0.38545 0.39071 0.40075 0.42235 0.42547 Eigenvalues --- 0.43121 0.43672 0.45816 0.46030 0.46524 Eigenvalues --- 0.46772 0.46962 0.47336 0.47460 0.47719 Eigenvalues --- 0.48068 0.49575 0.50341 0.51385 0.52432 Eigenvalues --- 0.53095 0.53740 0.54141 0.56125 0.60165 Eigenvalues --- 0.65043 0.68191 1.30006 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-8.78310021D-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= 1.47418035D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001953 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 -0.00000 0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 -0.00000 0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 -0.00000 0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 0.00000 0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 0.00000 0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 0.00000 0.00000 0.00000 0.00000 2.54279 R9 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 -0.00000 0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R12 2.49454 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 0.00000 0.00000 0.00000 0.00000 2.45928 R14 2.61010 0.00000 0.00000 0.00000 0.00000 2.61010 R15 2.18792 0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R17 2.04379 -0.00000 0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 -0.00000 0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 -0.00000 0.00000 -0.00000 -0.00000 2.06227 R20 2.06263 -0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.94809 0.00000 0.00000 0.00000 0.00000 2.94809 R22 2.87996 0.00000 0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 0.00000 0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 -0.00000 0.00000 -0.00000 -0.00000 2.84705 R25 2.06562 -0.00000 0.00000 -0.00000 -0.00000 2.06562 R26 2.06343 -0.00000 0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R28 2.06416 -0.00000 0.00000 -0.00000 -0.00000 2.06416 R29 2.58320 -0.00000 0.00000 0.00000 0.00000 2.58320 R30 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 -0.00000 0.00000 0.00000 0.00000 2.78605 R32 2.71805 0.00000 0.00000 0.00000 0.00000 2.71805 R33 2.64731 -0.00000 0.00000 -0.00000 -0.00000 2.64731 R34 2.64612 0.00000 0.00000 -0.00000 -0.00000 2.64612 R35 2.61895 -0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R37 2.64540 0.00000 0.00000 0.00000 0.00000 2.64540 R38 2.04852 0.00000 0.00000 -0.00000 -0.00000 2.04852 R39 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R40 2.62105 -0.00000 0.00000 0.00000 0.00000 2.62105 R41 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63477 0.00000 0.00000 0.00000 0.00000 2.63477 R44 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R45 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R46 2.04525 0.00000 0.00000 0.00000 0.00000 2.04525 R47 2.61831 0.00000 0.00000 0.00000 0.00000 2.61831 R48 2.62919 0.00000 0.00000 -0.00000 -0.00000 2.62919 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61669 0.00000 0.00000 0.00000 0.00000 2.61670 R51 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 A1 1.56221 0.00000 0.00000 0.00000 0.00000 1.56221 A2 1.87019 0.00000 0.00000 0.00000 0.00000 1.87019 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11010 -0.00000 0.00000 0.00000 0.00000 2.11010 A5 2.25696 -0.00000 0.00000 0.00000 0.00000 2.25696 A6 1.79034 -0.00000 0.00000 -0.00000 -0.00000 1.79034 A7 1.78701 0.00000 0.00000 -0.00000 -0.00000 1.78701 A8 1.95473 0.00000 0.00000 -0.00000 -0.00000 1.95473 A9 2.00678 0.00000 0.00000 0.00000 0.00000 2.00678 A10 2.12408 -0.00000 0.00000 0.00000 0.00000 2.12408 A11 2.15231 -0.00000 0.00000 -0.00000 -0.00000 2.15231 A12 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A13 2.14307 -0.00000 0.00000 -0.00000 -0.00000 2.14307 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94488 0.00000 0.00000 0.00000 0.00000 1.94488 A16 1.90357 -0.00000 0.00000 0.00000 0.00000 1.90357 A17 1.85871 -0.00000 0.00000 -0.00000 -0.00000 1.85871 A18 1.93203 -0.00000 0.00000 0.00000 0.00000 1.93203 A19 1.91832 -0.00000 0.00000 -0.00000 -0.00000 1.91832 A20 1.90455 0.00000 0.00000 -0.00000 -0.00000 1.90455 A21 1.91323 0.00000 0.00000 -0.00000 -0.00000 1.91323 A22 1.93146 0.00000 0.00000 -0.00000 -0.00000 1.93146 A23 1.86668 -0.00000 0.00000 0.00000 0.00000 1.86668 A24 1.92012 -0.00000 0.00000 -0.00000 -0.00000 1.92012 A25 1.90626 0.00000 0.00000 0.00000 0.00000 1.90626 A26 1.92525 0.00000 0.00000 0.00000 0.00000 1.92525 A27 1.93770 0.00000 0.00000 0.00000 0.00000 1.93770 A28 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92766 A29 1.88702 -0.00000 0.00000 0.00000 0.00000 1.88702 A30 1.91087 0.00000 0.00000 0.00000 0.00000 1.91087 A31 1.91011 -0.00000 0.00000 0.00000 0.00000 1.91011 A32 1.88964 0.00000 0.00000 0.00000 0.00000 1.88964 A33 1.91705 -0.00000 0.00000 0.00000 0.00000 1.91705 A34 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A35 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A36 1.90015 0.00000 0.00000 -0.00000 -0.00000 1.90015 A37 1.89871 0.00000 0.00000 0.00000 0.00000 1.89871 A38 1.89408 0.00000 0.00000 0.00000 0.00000 1.89408 A39 1.98777 -0.00000 0.00000 0.00000 0.00000 1.98777 A40 2.13580 0.00000 0.00000 0.00000 0.00000 2.13580 A41 2.15943 -0.00000 0.00000 -0.00000 -0.00000 2.15943 A42 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A43 2.11004 -0.00000 0.00000 0.00000 0.00000 2.11004 A44 2.24687 -0.00000 0.00000 -0.00000 -0.00000 2.24687 A45 1.99397 -0.00000 0.00000 -0.00000 -0.00000 1.99397 A46 2.08477 -0.00000 0.00000 -0.00000 -0.00000 2.08477 A47 2.20435 0.00000 0.00000 0.00000 0.00000 2.20435 A48 2.11087 -0.00000 0.00000 0.00000 0.00000 2.11087 A49 2.09071 0.00000 0.00000 -0.00000 -0.00000 2.09071 A50 2.08160 -0.00000 0.00000 0.00000 0.00000 2.08160 A51 2.10532 0.00000 0.00000 -0.00000 -0.00000 2.10532 A52 2.09789 -0.00000 0.00000 -0.00000 -0.00000 2.09789 A53 2.07982 -0.00000 0.00000 0.00000 0.00000 2.07982 A54 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A55 2.10323 0.00000 0.00000 0.00000 0.00000 2.10323 A56 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A57 2.09026 -0.00000 0.00000 -0.00000 -0.00000 2.09026 A58 2.09188 0.00000 0.00000 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-0.00000 -0.00021 D121 3.13044 -0.00000 0.00000 -0.00000 -0.00000 3.13044 D122 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D123 -0.01003 -0.00000 0.00000 -0.00000 -0.00000 -0.01003 D124 -3.13907 -0.00000 0.00000 -0.00000 -0.00000 -3.13907 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=-4.172233D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963036 7.943692 6.660950 2 9 0 -2.017633 10.800360 2.891122 3 9 0 2.343942 9.541045 -0.062668 4 8 0 1.107477 8.410684 4.434449 5 7 0 1.136130 11.165392 5.059628 6 7 0 2.178835 10.894617 5.869984 7 7 0 2.712376 12.542422 4.419274 8 7 0 -0.481837 7.355684 6.489840 9 7 0 3.710779 4.229970 12.044736 10 6 0 3.096902 11.744561 5.450733 11 6 0 1.473311 12.143714 4.199510 12 6 0 -0.086406 10.390978 5.135924 13 6 0 -0.045352 9.171869 4.179309 14 6 0 -1.329314 8.305106 4.363562 15 6 0 -1.300510 7.076304 3.444789 16 6 0 -1.461609 7.858344 5.796296 17 6 0 -2.194829 7.254311 8.033350 18 6 0 -0.875552 7.013314 7.768706 19 6 0 2.937348 4.702937 11.324592 20 6 0 0.107873 6.426481 8.697200 21 6 0 -0.142371 6.376827 10.074668 22 6 0 0.779906 5.809690 10.939796 23 6 0 1.975695 5.289812 10.430394 24 6 0 2.242045 5.342048 9.058055 25 6 0 1.310264 5.908262 8.200761 26 6 0 0.057532 9.665801 2.741239 27 6 0 1.171742 9.358337 1.961519 28 6 0 1.260278 9.850206 0.668266 29 6 0 0.278760 10.647972 0.102634 30 6 0 -0.837668 10.960963 0.871631 31 6 0 -0.925919 10.468043 2.162609 32 1 0 4.074850 11.795224 5.907735 33 1 0 0.791915 12.527187 3.452286 34 1 0 0.984180 7.984369 5.301530 35 1 0 -2.195662 8.924058 4.116257 36 1 0 -2.751479 7.048932 8.935560 37 1 0 -1.056035 6.799306 10.478837 38 1 0 0.585278 5.774322 12.005625 39 1 0 3.171089 4.938321 8.671743 40 1 0 1.505823 5.946507 7.135429 41 1 0 1.964104 8.743482 2.368319 42 1 0 0.391097 11.011742 -0.911546 43 1 0 -1.638650 11.580985 0.486641 44 1 0 -0.933333 11.037676 4.900442 45 1 0 -0.173315 10.049985 6.169141 46 1 0 -0.411184 6.478180 3.653677 47 1 0 -2.187119 6.460150 3.608854 48 1 0 -1.280078 7.382838 2.396577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823478 0.000000 3 F 8.713357 5.416095 0.000000 4 O 4.663096 4.225958 4.799023 0.000000 5 N 5.454058 3.844723 5.507743 2.824905 0.000000 6 N 5.981005 5.147121 6.087346 3.062432 1.348047 7 N 7.640925 5.267164 5.406646 4.432515 2.188793 8 N 2.555657 5.212987 7.462988 2.804207 4.379178 9 N 9.344340 12.640149 13.291538 9.064878 10.174509 10 C 7.254935 5.796688 5.984983 4.013151 2.081592 11 C 6.586353 3.962722 5.069324 3.758263 1.345588 12 C 4.073071 2.989376 5.801237 2.416401 1.449184 13 C 4.022418 2.863791 4.882559 1.404818 2.478910 14 C 2.842123 2.977945 5.883185 2.440107 3.839813 15 C 3.722908 3.832675 5.626654 2.925474 5.026486 16 C 1.734703 4.171889 7.186178 2.959714 4.269367 17 C 1.717227 6.248869 9.559033 5.019414 5.935897 18 C 2.539747 6.279880 8.836571 4.123386 5.350301 19 C 8.189419 11.526223 12.386651 8.035539 9.179188 20 C 3.984812 7.573582 9.562207 4.807007 6.061891 21 C 4.697307 8.642198 10.906861 6.124603 7.050925 22 C 6.072240 9.874926 11.722774 7.013702 7.961584 23 C 6.755949 10.156448 11.327530 6.815057 8.004526 24 C 6.293452 9.271952 10.041392 5.664054 7.149951 25 C 4.977458 7.949829 9.085696 4.526405 6.126537 26 C 5.239621 2.369810 3.620101 2.354711 2.964301 27 C 6.417340 3.621561 2.346225 2.649067 3.586781 28 C 7.575185 4.072908 1.343195 4.034811 4.585759 29 C 7.799608 3.615564 2.348954 4.945387 5.057134 30 C 6.865663 2.344451 3.607177 4.793869 4.634327 31 C 5.545923 1.353885 4.062410 3.678136 3.623682 32 H 8.058131 6.870812 6.612343 4.736136 3.122827 33 H 6.738220 3.345205 4.866286 4.243799 2.134601 34 H 4.174948 4.769775 5.748636 0.974052 3.193824 35 H 2.832921 2.247924 6.200976 3.357905 4.124848 36 H 2.453406 7.151711 10.636825 6.083248 6.861603 37 H 4.418431 8.631717 11.410535 6.619060 7.296309 38 H 6.772168 10.728951 12.764200 8.034041 8.809878 39 H 7.120606 9.731491 9.907531 5.854098 7.480966 40 H 4.917782 7.347706 8.089237 3.677790 5.628711 41 H 6.583544 4.512016 2.586519 2.261296 3.714072 42 H 8.832092 4.506323 2.587884 5.988186 6.019436 43 H 7.287386 2.556273 4.508229 5.759966 5.365104 44 H 4.097782 2.295516 6.132936 3.359039 2.079503 45 H 3.529999 3.835360 6.740256 2.708670 2.046900 46 H 4.207537 4.673693 5.548250 2.578858 5.132333 47 H 3.481126 4.402418 6.595642 3.916702 5.940373 48 H 4.618634 3.531008 4.882547 3.303000 5.218968 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470732 6.433700 0.000000 9 N 9.213681 11.324368 7.629219 0.000000 10 C 1.319479 1.359539 5.757548 10.016327 0.000000 11 C 2.201929 1.320056 5.656275 11.365789 2.088283 12 C 2.433889 3.602149 3.347009 10.005414 3.473434 13 C 3.282263 4.361568 2.971128 10.019772 4.255469 14 C 4.613240 5.856041 2.478039 10.050358 5.709919 15 C 5.706744 6.850644 3.165535 10.352474 6.719648 16 C 4.741014 6.423311 1.301393 8.886039 6.000176 17 C 6.087768 8.068849 2.308039 7.753326 7.405044 18 C 5.291402 7.393440 1.381205 6.860457 6.598340 19 C 8.286434 10.449476 6.488661 1.157800 9.171268 20 C 5.678580 7.904987 2.466499 5.386240 6.910559 21 C 6.593769 8.840114 3.731540 4.830830 7.790137 22 C 7.315495 9.569813 4.876905 3.508051 8.409577 23 C 7.228585 9.448630 5.082839 2.596128 8.229090 24 C 6.403031 8.578163 4.250881 3.509153 7.398360 25 C 5.572312 7.763867 2.869478 4.832730 6.694559 26 C 3.974791 4.258985 4.436166 11.377588 4.571692 27 C 4.318622 4.307263 5.220214 11.593882 4.644881 28 C 5.384460 4.840111 6.568739 12.923469 5.462028 29 C 6.077290 5.305169 7.225930 13.985110 6.143825 30 C 5.838427 5.262091 6.684977 13.814228 6.087942 31 C 4.854493 4.757393 5.348731 12.572548 5.350173 32 H 2.099379 2.151779 6.388408 9.748251 1.080648 33 H 3.230186 2.150226 6.131364 12.296088 3.149486 34 H 3.196855 4.953875 1.989103 8.185394 4.315657 35 H 5.108316 6.105180 3.321278 10.944463 6.143883 36 H 6.963838 8.968220 3.350659 7.705472 8.270218 37 H 6.962577 9.159837 4.068336 5.637024 8.184392 38 H 8.148799 10.386743 5.836380 3.486446 9.215130 39 H 6.656717 8.724463 4.893691 3.488568 7.530293 40 H 5.151513 7.234595 2.520587 5.648860 6.243971 41 H 4.115234 4.381583 4.989544 10.819229 4.448706 42 H 7.014191 6.012401 8.301162 14.995932 6.952481 43 H 6.635110 5.943181 7.431674 14.705215 6.862537 44 H 3.262832 3.973284 4.035728 10.906583 4.128596 45 H 2.517043 4.195413 2.730804 9.136814 3.752601 46 H 5.578990 6.864240 2.969651 9.615347 6.578058 47 H 6.621084 7.852125 3.465552 10.531999 7.696648 48 H 6.030027 6.830249 4.170459 11.310889 6.892782 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337455 1.550170 0.000000 14 C 4.755684 2.547985 1.560060 0.000000 15 C 5.826004 3.914211 2.550752 1.534577 0.000000 16 C 5.433955 2.956604 2.519083 1.506594 2.483369 17 C 7.215250 4.762269 4.811540 3.914158 4.678288 18 C 6.676624 4.354642 4.269937 3.670100 4.345205 19 C 10.405544 8.932889 8.939962 8.923899 9.256544 20 C 7.401377 5.332698 5.288854 4.937121 5.476644 21 C 8.389570 6.364568 6.525100 6.143601 6.766524 22 C 9.275350 7.444705 7.595359 7.343212 7.880835 23 C 9.276436 7.635808 7.630928 7.538006 7.919833 24 C 8.393990 6.804153 6.610740 6.600954 6.860473 25 C 7.410631 5.607018 5.353588 5.237970 5.549751 26 C 3.204846 2.506216 1.524008 2.531159 3.007450 27 C 3.585788 3.567371 2.536667 3.624139 3.676927 28 C 4.216069 4.697442 3.806866 4.769542 4.686283 29 C 4.522012 5.053059 4.347782 5.121565 5.140127 30 C 4.220699 4.367319 3.843092 4.414620 4.682514 31 C 3.565550 3.090522 2.553927 3.112108 3.645297 32 H 3.131690 4.459109 5.181265 6.615919 7.564972 33 H 1.081526 2.858230 3.533799 4.812069 5.838701 34 H 4.330571 2.639195 1.931184 2.516925 3.080889 35 H 4.882057 2.764152 2.165461 1.093078 2.160176 36 H 8.138539 5.719188 5.869575 4.950120 5.679315 37 H 8.624977 6.510531 6.806952 6.303865 7.043744 38 H 10.114009 8.304063 8.555247 8.274761 8.862239 39 H 8.648757 7.269440 6.960631 7.081617 7.203278 40 H 6.857554 5.127040 4.641956 4.613485 4.772083 41 H 3.893034 3.818177 2.738816 3.875535 3.820468 42 H 5.345600 6.097972 5.430693 6.173529 6.109572 43 H 4.877126 5.043948 4.688095 5.085035 5.399734 44 H 2.739811 1.091309 2.188556 2.812824 4.236296 45 H 3.312782 1.091497 2.178737 2.764246 4.187534 46 H 5.995626 4.196728 2.768769 2.164384 1.091919 47 H 6.786053 4.711300 3.502286 2.170086 1.092080 48 H 5.787716 4.240022 2.811284 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737537 6.609163 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228441 0.000000 21 C 4.715904 3.024821 2.502026 3.721409 1.400894 22 C 5.973020 4.402659 3.774264 2.455102 2.421011 23 C 6.315638 5.195994 4.264347 1.438329 2.790113 24 C 5.539664 4.938890 3.764966 2.455422 2.420930 25 C 4.155424 3.758398 2.487087 3.722705 1.400266 26 C 3.861096 6.236574 5.760361 10.324597 6.780059 27 C 4.887742 7.254506 6.588927 10.604586 7.422735 28 C 6.137823 8.539373 7.938889 11.952582 8.804187 29 C 6.574853 8.973953 8.562233 12.974740 9.576887 30 C 5.853876 8.177492 7.947012 12.754529 9.093685 31 C 4.505682 6.812034 6.585287 11.493616 7.752666 32 H 6.794396 8.027889 7.129962 8.996487 7.234737 33 H 5.689539 7.596711 7.198245 11.304644 8.074383 34 H 2.498512 4.254636 3.238596 7.131615 3.837382 35 H 2.120639 4.258129 4.328280 9.804373 5.703438 36 H 3.489110 1.079825 2.209506 6.601054 2.936010 37 H 4.817909 2.735743 2.724553 4.588810 2.160535 38 H 6.862118 5.069353 4.649797 2.672808 3.405716 39 H 6.185194 5.879153 4.636419 2.673509 3.405666 40 H 3.775454 4.026344 2.685157 4.598349 2.150295 41 H 4.926459 7.183796 6.342027 9.873603 6.990624 42 H 7.640130 10.040741 9.640467 14.000268 10.650486 43 H 6.487051 8.716780 8.629855 13.627490 9.850510 44 H 3.345113 5.071521 4.942242 9.817372 6.063217 45 H 2.569437 3.921427 3.503300 8.052690 4.427181 46 H 2.756640 4.792213 4.175580 8.556114 5.070426 47 H 2.695592 4.495211 4.396654 9.427650 5.582060 48 H 3.437608 5.711961 5.399996 10.231227 6.522184 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428475 1.398923 0.000000 25 C 2.416863 2.791650 2.407601 1.387000 0.000000 26 C 8.039682 9.088881 9.052720 7.960471 6.744984 27 C 8.742967 9.662085 9.429797 8.224168 7.130943 28 C 10.124830 11.048115 10.798525 9.574754 8.501758 29 C 10.856403 11.878729 11.758065 10.592775 9.439730 30 C 10.305029 11.424539 11.465030 10.395882 9.157485 31 C 8.941626 10.082118 10.177903 9.157456 7.889955 32 H 8.031644 8.485571 8.196419 7.411287 6.896174 33 H 9.086021 10.059211 10.122990 9.227879 8.162529 34 H 5.161022 6.046569 5.877838 4.761887 3.580795 35 H 6.797576 8.069323 8.395015 7.546218 6.170066 36 H 2.925190 4.245393 5.260722 5.278612 4.282384 37 H 1.084724 2.136002 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875115 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332233 9.136722 8.770692 7.509965 6.517926 42 H 11.935825 12.948623 12.801994 11.617418 10.484490 43 H 11.011465 12.183009 12.309369 11.289520 10.019158 44 H 7.008691 8.169505 8.490038 7.733625 6.498978 45 H 5.361547 6.453517 6.740605 6.028636 4.845859 46 H 6.427415 7.413036 7.282397 6.126804 4.895321 47 H 6.781939 7.935304 8.076641 7.110657 5.798438 48 H 7.826846 8.927761 8.917569 7.806758 6.524784 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540756 5.471661 6.257550 7.030340 7.084572 33 H 3.038493 3.522537 3.890547 3.874912 3.430506 34 H 3.200153 3.616440 5.002471 5.883954 5.639437 35 H 2.741851 4.021307 4.968895 5.020341 4.064570 36 H 7.287534 8.328400 9.606741 10.007798 9.164802 37 H 8.326299 9.168224 10.531885 11.147175 10.472129 38 H 10.062355 10.680504 12.066655 12.865754 12.364944 39 H 8.198425 8.280159 9.582977 10.695574 10.638801 40 H 5.936295 6.206572 7.557999 8.548080 8.358940 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166664 1.083613 44 H 2.743358 3.986075 4.912568 4.963870 4.030677 45 H 3.457080 4.471201 5.688121 6.112648 5.416166 46 H 3.348606 3.696533 4.803855 5.520244 5.293110 47 H 4.008417 4.732350 5.658982 5.992661 5.437897 48 H 2.668316 3.178567 3.940606 4.284069 3.914609 31 32 33 34 35 31 C 0.000000 32 H 6.387102 0.000000 33 H 2.975617 4.164453 0.000000 34 H 4.435081 4.943919 4.908551 0.000000 35 H 2.795153 7.125469 4.727475 3.521262 0.000000 36 H 7.803579 8.848377 8.522512 5.294937 5.201029 37 H 9.090447 8.495891 9.251809 5.689584 6.804097 38 H 11.009074 9.252710 10.899702 7.070242 8.938489 39 H 9.472704 7.448063 9.512839 5.041757 8.089534 40 H 7.147489 6.504969 7.574996 2.790731 5.628695 41 H 3.371744 5.127947 4.106755 3.184373 4.515700 42 H 3.388299 7.790152 4.636837 6.936790 6.027318 43 H 2.134360 7.878974 3.949429 6.557289 4.532509 44 H 2.796475 5.164341 2.700423 3.627728 2.583757 45 H 4.097986 4.600119 3.801250 2.521767 3.093854 46 H 4.290366 7.312744 6.170778 2.632692 3.062786 47 H 4.443585 8.541670 6.760776 3.904553 2.515625 48 H 3.114267 7.776415 5.645530 3.731951 2.484140 36 37 38 39 40 36 H 0.000000 37 H 2.306198 0.000000 38 H 4.709977 2.464870 0.000000 39 H 6.292940 4.959581 4.301173 0.000000 40 H 4.751887 4.297530 4.959422 2.479881 0.000000 41 H 8.260561 8.870263 10.178151 7.461181 5.546029 42 H 11.070011 12.230276 13.939928 11.681363 9.573559 43 H 9.652053 11.092695 13.090080 11.586823 9.265065 44 H 5.958011 7.006948 8.971772 8.262634 6.071627 45 H 4.827662 5.469880 7.274703 6.601300 4.537813 46 H 5.805258 6.863073 8.440581 6.354906 4.010012 47 H 5.388781 6.970728 8.869178 7.527231 5.132094 48 H 6.710798 8.106395 9.919712 8.072562 5.681638 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479968 5.961040 4.502699 0.000000 45 H 4.552115 7.167961 6.064815 1.778415 0.000000 46 H 3.525015 6.483680 6.129878 4.755635 4.375149 47 H 4.897467 6.913625 6.022622 4.918731 4.847411 48 H 3.518077 5.187047 4.626107 4.443806 4.750877 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361370 0.0722602 0.0650453 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9196672637 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000014 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 761. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 3492 3324. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 761. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1278 224. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 -0.000000045 -0.000003372 -0.000001496 2 9 -0.000001024 -0.000001415 -0.000000311 3 9 0.000001376 0.000003421 0.000001103 4 8 0.000000547 0.000000981 0.000000285 5 7 -0.000002376 0.000000826 0.000001156 6 7 -0.000002400 0.000001614 0.000001373 7 7 -0.000003094 0.000002429 0.000002220 8 7 0.000000578 -0.000000950 -0.000000685 9 7 0.000001183 0.000001245 0.000000124 10 6 -0.000002910 0.000002632 0.000001997 11 6 -0.000002913 0.000001256 0.000001576 12 6 -0.000001437 -0.000000237 0.000000353 13 6 -0.000000175 -0.000000023 0.000000021 14 6 0.000000723 -0.000001137 -0.000000773 15 6 0.000002120 -0.000000868 -0.000001047 16 6 0.000000689 -0.000001925 -0.000000813 17 6 0.000000016 -0.000003139 -0.000001367 18 6 0.000000496 -0.000001694 -0.000001103 19 6 0.000001082 0.000000704 -0.000000019 20 6 0.000000582 -0.000001152 -0.000000666 21 6 0.000000048 -0.000001769 -0.000000799 22 6 0.000000233 -0.000001200 -0.000000623 23 6 0.000000968 0.000000049 -0.000000206 24 6 0.000001428 0.000000756 -0.000000079 25 6 0.000001266 0.000000117 -0.000000398 26 6 0.000000096 0.000000543 0.000000195 27 6 0.000000693 0.000001743 0.000000617 28 6 0.000000685 0.000002258 0.000000757 29 6 0.000000313 0.000001485 0.000000559 30 6 -0.000000330 0.000000223 0.000000268 31 6 -0.000000425 -0.000000203 -0.000000005 32 1 -0.000003203 0.000003300 0.000002479 33 1 -0.000002867 0.000001037 0.000001279 34 1 0.000000549 0.000000637 0.000000102 35 1 0.000000188 -0.000001920 -0.000000946 36 1 -0.000000104 -0.000003844 -0.000001687 37 1 -0.000000511 -0.000002742 -0.000001074 38 1 -0.000000196 -0.000001671 -0.000000681 39 1 0.000001980 0.000001713 0.000000143 40 1 0.000001685 0.000000625 -0.000000249 41 1 0.000001069 0.000002387 0.000000731 42 1 0.000000347 0.000001879 0.000000746 43 1 -0.000000756 -0.000000380 0.000000066 44 1 -0.000002106 -0.000000991 0.000000172 45 1 -0.000001706 -0.000000669 0.000000245 46 1 0.000002651 -0.000000162 -0.000000888 47 1 0.000002667 -0.000001791 -0.000001634 48 1 0.000002321 -0.000000607 -0.000001017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003844 RMS 0.000001444 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 0.000000060 Search for a local minimum. Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 31 DE= 3.27D-11 DEPred=-4.17D-12 R=-7.85D+00 Trust test=-7.85D+00 RLast= 6.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00174 0.00244 0.00291 0.00324 0.00688 Eigenvalues --- 0.00866 0.00991 0.01270 0.01363 0.01629 Eigenvalues --- 0.01708 0.01798 0.01870 0.02084 0.02101 Eigenvalues --- 0.02150 0.02158 0.02187 0.02193 0.02204 Eigenvalues --- 0.02209 0.02212 0.02224 0.02229 0.02235 Eigenvalues --- 0.02249 0.02264 0.02269 0.02289 0.02394 Eigenvalues --- 0.02420 0.02489 0.02919 0.03755 0.04546 Eigenvalues --- 0.04804 0.05099 0.05427 0.05550 0.05573 Eigenvalues --- 0.05663 0.05992 0.06649 0.06856 0.07317 Eigenvalues --- 0.07576 0.08414 0.08599 0.09479 0.12724 Eigenvalues --- 0.15295 0.15472 0.15861 0.15961 0.15978 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16008 Eigenvalues --- 0.16013 0.16043 0.16187 0.16970 0.17221 Eigenvalues --- 0.18916 0.19847 0.20900 0.22015 0.22074 Eigenvalues --- 0.22624 0.22932 0.23330 0.23590 0.24016 Eigenvalues --- 0.24530 0.24636 0.24778 0.24862 0.25010 Eigenvalues --- 0.25017 0.25116 0.25749 0.25945 0.26425 Eigenvalues --- 0.28276 0.29392 0.29545 0.30584 0.31357 Eigenvalues --- 0.33182 0.34059 0.34405 0.34566 0.34636 Eigenvalues --- 0.34710 0.34959 0.34974 0.35337 0.35432 Eigenvalues --- 0.35493 0.35543 0.35548 0.35593 0.35619 Eigenvalues --- 0.35638 0.35811 0.36081 0.36439 0.37357 Eigenvalues --- 0.38641 0.39163 0.40037 0.42204 0.42547 Eigenvalues --- 0.43089 0.43679 0.45815 0.46087 0.46494 Eigenvalues --- 0.46845 0.46966 0.47332 0.47574 0.47760 Eigenvalues --- 0.48070 0.49770 0.50403 0.51517 0.52313 Eigenvalues --- 0.53030 0.53722 0.54199 0.56158 0.60187 Eigenvalues --- 0.65096 0.68452 1.30211 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-8.09468447D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74255605D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007357 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 0.00000 0.00000 3.27812 R2 3.24509 -0.00000 0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 0.00000 0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 0.00000 0.00000 0.00000 0.00000 2.65472 R6 1.84069 -0.00000 0.00000 0.00000 0.00000 1.84069 R7 2.54744 -0.00000 0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 -0.00000 0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 -0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 0.00000 0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 -0.00000 0.00000 0.00000 0.00000 2.56916 R12 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 -0.00000 0.00000 -0.00000 -0.00000 2.45928 R14 2.61010 -0.00000 0.00000 0.00000 0.00000 2.61010 R15 2.18792 -0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 R17 2.04379 0.00000 0.00000 0.00000 0.00000 2.04379 R18 2.92940 -0.00000 0.00000 0.00000 0.00000 2.92940 R19 2.06227 0.00000 0.00000 -0.00000 -0.00000 2.06227 R20 2.06263 0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.94809 -0.00000 0.00000 0.00000 0.00000 2.94809 R22 2.87996 0.00000 0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 -0.00000 0.00000 0.00000 0.00000 2.89993 R24 2.84705 0.00000 0.00000 0.00000 0.00000 2.84705 R25 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 R26 2.06343 0.00000 0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R28 2.06416 0.00000 0.00000 -0.00000 -0.00000 2.06416 R29 2.58320 0.00000 0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 0.00000 0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 0.00000 0.00000 0.00000 0.00000 2.78605 R32 2.71805 -0.00000 0.00000 0.00000 0.00000 2.71805 R33 2.64731 0.00000 0.00000 0.00000 0.00000 2.64731 R34 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R35 2.61895 0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04983 0.00000 0.00000 -0.00000 -0.00000 2.04983 R37 2.64540 -0.00000 0.00000 0.00000 0.00000 2.64540 R38 2.04852 0.00000 0.00000 -0.00000 -0.00000 2.04852 R39 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R40 2.62105 0.00000 0.00000 0.00000 0.00000 2.62105 R41 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63477 -0.00000 0.00000 0.00000 0.00000 2.63477 R44 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R45 2.62003 0.00000 0.00000 -0.00000 -0.00000 2.62003 R46 2.04525 -0.00000 0.00000 0.00000 0.00000 2.04525 R47 2.61831 -0.00000 0.00000 0.00000 0.00000 2.61831 R48 2.62919 0.00000 0.00000 -0.00000 -0.00000 2.62919 R49 2.04712 -0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61670 -0.00000 0.00000 0.00000 0.00000 2.61670 R51 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 A1 1.56221 -0.00000 0.00000 -0.00000 -0.00000 1.56220 A2 1.87019 -0.00000 0.00000 -0.00000 -0.00000 1.87019 A3 1.91396 -0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11010 0.00000 0.00000 -0.00000 -0.00000 2.11009 A5 2.25696 0.00000 0.00000 0.00000 0.00000 2.25696 A6 1.79034 0.00000 0.00000 -0.00000 -0.00000 1.79034 A7 1.78701 0.00000 0.00000 -0.00000 -0.00000 1.78701 A8 1.95473 -0.00000 0.00000 0.00000 0.00000 1.95474 A9 2.00678 -0.00000 0.00000 0.00000 0.00000 2.00678 A10 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A11 2.15231 0.00000 0.00000 -0.00000 -0.00000 2.15231 A12 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.14307 0.00000 0.00000 -0.00000 -0.00000 2.14307 A14 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94488 -0.00000 0.00000 -0.00000 -0.00000 1.94488 A16 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A17 1.85871 0.00000 0.00000 -0.00000 -0.00000 1.85871 A18 1.93203 0.00000 0.00000 0.00000 0.00000 1.93203 A19 1.91832 0.00000 0.00000 0.00000 0.00000 1.91832 A20 1.90455 -0.00000 0.00000 0.00000 0.00000 1.90456 A21 1.91323 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000449 0.000006 NO RMS Displacement 0.000074 0.000004 NO Predicted change in Energy=-4.647765D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963069 7.943613 6.660926 2 9 0 -2.017623 10.800393 2.891144 3 9 0 2.343909 9.541023 -0.062686 4 8 0 1.107458 8.410654 4.434430 5 7 0 1.136174 11.165353 5.059627 6 7 0 2.178871 10.894558 5.869986 7 7 0 2.712450 12.542346 4.419270 8 7 0 -0.481844 7.355706 6.489846 9 7 0 3.710814 4.230085 12.044765 10 6 0 3.096955 11.744483 5.450734 11 6 0 1.473375 12.143665 4.199507 12 6 0 -0.086382 10.390968 5.135929 13 6 0 -0.045359 9.171862 4.179306 14 6 0 -1.329336 8.305121 4.363565 15 6 0 -1.300567 7.076331 3.444775 16 6 0 -1.461623 7.858341 5.796295 17 6 0 -2.194859 7.254234 8.033324 18 6 0 -0.875567 7.013295 7.768699 19 6 0 2.937375 4.703027 11.324613 20 6 0 0.107868 6.426487 8.697200 21 6 0 -0.142423 6.376744 10.074656 22 6 0 0.779863 5.809634 10.939790 23 6 0 1.975711 5.289872 10.430408 24 6 0 2.242108 5.342196 9.058081 25 6 0 1.310316 5.908383 8.200781 26 6 0 0.057522 9.665801 2.741239 27 6 0 1.171720 9.358323 1.961509 28 6 0 1.260256 9.850199 0.668259 29 6 0 0.278747 10.647985 0.102639 30 6 0 -0.837670 10.960991 0.871646 31 6 0 -0.925920 10.468064 2.162621 32 1 0 4.074905 11.795125 5.907736 33 1 0 0.791987 12.527148 3.452280 34 1 0 0.984169 7.984354 5.301520 35 1 0 -2.195676 8.924091 4.116280 36 1 0 -2.751516 7.048820 8.935520 37 1 0 -1.056136 6.799131 10.478813 38 1 0 0.585198 5.774198 12.005611 39 1 0 3.171197 4.938559 8.671783 40 1 0 1.505914 5.946694 7.135458 41 1 0 1.964074 8.743451 2.368298 42 1 0 0.391083 11.011760 -0.911540 43 1 0 -1.638643 11.581029 0.486665 44 1 0 -0.933295 11.037686 4.900456 45 1 0 -0.173289 10.049971 6.169144 46 1 0 -0.411250 6.478187 3.653642 47 1 0 -2.187186 6.460192 3.608843 48 1 0 -1.280145 7.382880 2.396567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823517 0.000000 3 F 8.713363 5.416095 0.000000 4 O 4.663111 4.225958 4.799020 0.000000 5 N 5.454132 3.844730 5.507736 2.824900 0.000000 6 N 5.981071 5.147128 6.087354 3.062438 1.348046 7 N 7.641000 5.267178 5.406634 4.432506 2.188793 8 N 2.555657 5.212979 7.462986 2.804199 4.379146 9 N 9.344342 12.640123 13.291533 9.064867 10.174422 10 C 7.255004 5.796699 5.984990 4.013151 2.081591 11 C 6.586430 3.962735 5.069306 3.758251 1.345588 12 C 4.073143 2.989378 5.801233 2.416402 1.449185 13 C 4.022445 2.863791 4.882558 1.404818 2.478909 14 C 2.842119 2.977944 5.883186 2.440107 3.839813 15 C 3.722864 3.832664 5.626650 2.925478 5.026485 16 C 1.734704 4.171895 7.186177 2.959714 4.269374 17 C 1.717227 6.248894 9.559037 5.019426 5.935949 18 C 2.539748 6.279884 8.836573 4.123390 5.350304 19 C 8.189421 11.526200 12.386646 8.035529 9.179109 20 C 3.984813 7.573576 9.562207 4.807006 6.061864 21 C 4.697305 8.642216 10.906888 6.124634 7.050964 22 C 6.072240 9.874934 11.722797 7.013725 7.961595 23 C 6.755952 10.156429 11.327527 6.815049 8.004460 24 C 6.293457 9.271912 10.041360 5.664011 7.149817 25 C 4.977463 7.949792 9.085663 4.526357 6.126411 26 C 5.239642 2.369810 3.620101 2.354709 2.964299 27 C 6.417352 3.621560 2.346224 2.649065 3.586775 28 C 7.575197 4.072908 1.343195 4.034809 4.585754 29 C 7.799624 3.615564 2.348955 4.945384 5.057132 30 C 6.865687 2.344451 3.607177 4.793868 4.634329 31 C 5.545951 1.353885 4.062410 3.678135 3.623684 32 H 8.058196 6.870824 6.612356 4.736139 3.122826 33 H 6.738298 3.345216 4.866249 4.243779 2.134600 34 H 4.174965 4.769775 5.748635 0.974052 3.193802 35 H 2.832923 2.247926 6.200983 3.357906 4.124849 36 H 2.453404 7.151740 10.636830 6.083263 6.861671 37 H 4.418427 8.631760 11.410586 6.619117 7.296416 38 H 6.772165 10.728971 12.764239 8.034079 8.809927 39 H 7.120613 9.731431 9.907473 5.854027 7.480773 40 H 4.917792 7.347647 8.089173 3.677692 5.628516 41 H 6.583551 4.512016 2.586518 2.261293 3.714065 42 H 8.832106 4.506323 2.587885 5.988183 6.019434 43 H 7.287414 2.556274 4.508229 5.759965 5.365107 44 H 4.097868 2.295520 6.132931 3.359040 2.079504 45 H 3.530081 3.835361 6.740253 2.708672 2.046899 46 H 4.207495 4.673683 5.548239 2.578863 5.132333 47 H 3.481054 4.402408 6.595640 3.916705 5.940373 48 H 4.618594 3.530988 4.882548 3.303007 5.218964 6 7 8 9 10 6 N 0.000000 7 N 2.259312 0.000000 8 N 4.470694 6.433664 0.000000 9 N 9.213574 11.324248 7.629221 0.000000 10 C 1.319479 1.359540 5.757510 10.016199 0.000000 11 C 2.201929 1.320056 5.656243 11.365692 2.088283 12 C 2.433888 3.602150 3.346983 10.005358 3.473433 13 C 3.282267 4.361566 2.971117 10.019752 4.255472 14 C 4.613242 5.856041 2.478044 10.050366 5.709921 15 C 5.706750 6.850640 3.165567 10.352530 6.719651 16 C 4.741017 6.423316 1.301393 8.886041 6.000179 17 C 6.087815 8.068903 2.308038 7.753329 7.405093 18 C 5.291399 7.393439 1.381205 6.860458 6.598335 19 C 8.286335 10.449368 6.488663 1.157800 9.171152 20 C 5.678543 7.904952 2.466499 5.386241 6.910519 21 C 6.593807 8.840155 3.731546 4.830830 7.790176 22 C 7.315504 9.569822 4.876910 3.508050 8.409583 23 C 7.228501 9.448542 5.082841 2.596128 8.228994 24 C 6.402865 8.577993 4.250879 3.509154 7.398175 25 C 5.572157 7.763715 2.869474 4.832731 6.694393 26 C 3.974798 4.258984 4.436159 11.377572 4.571699 27 C 4.318630 4.307255 5.220209 11.593872 4.644887 28 C 5.384468 4.840104 6.568735 12.923459 5.462036 29 C 6.077298 5.305169 7.225927 13.985095 6.143836 30 C 5.838435 5.262097 6.684973 13.814209 6.087953 31 C 4.854500 4.757399 5.348724 12.572527 5.350183 32 H 2.099379 2.151779 6.388369 9.748103 1.080648 33 H 3.230186 2.150227 6.131335 12.295999 3.149486 34 H 3.196835 4.953849 1.989098 8.185382 4.315635 35 H 5.108315 6.105183 3.321275 10.944459 6.143884 36 H 6.963901 8.968293 3.350659 7.705478 8.270284 37 H 6.962692 9.159957 4.068347 5.637022 8.184513 38 H 8.148851 10.386799 5.836386 3.486444 9.215185 39 H 6.656479 8.724214 4.893686 3.488571 7.530025 40 H 5.151277 7.234365 2.520578 5.648860 6.243722 41 H 4.115242 4.381570 4.989540 10.819223 4.448710 42 H 7.014201 6.012402 8.301159 14.995918 6.952493 43 H 6.635119 5.943191 7.431670 14.705194 6.862550 44 H 3.262828 3.973286 4.035708 10.906526 4.128594 45 H 2.517037 4.195412 2.730773 9.136752 3.752596 46 H 5.579000 6.864234 2.969693 9.615420 6.578063 47 H 6.621089 7.852122 3.465590 10.532072 7.696651 48 H 6.030034 6.830244 4.170486 11.310946 6.892788 11 12 13 14 15 11 C 0.000000 12 C 2.526198 0.000000 13 C 3.337450 1.550170 0.000000 14 C 4.755684 2.547987 1.560060 0.000000 15 C 5.825998 3.914213 2.550752 1.534577 0.000000 16 C 5.433963 2.956615 2.519086 1.506594 2.483369 17 C 7.215305 4.762317 4.811559 3.914157 4.678267 18 C 6.676627 4.354648 4.269941 3.670103 4.345217 19 C 10.405457 8.932838 8.939945 8.923906 9.256596 20 C 7.401350 5.332681 5.288849 4.937126 5.476673 21 C 8.389610 6.364602 6.525125 6.143611 6.766538 22 C 9.275361 7.444717 7.595375 7.343222 7.880860 23 C 9.276364 7.635765 7.630913 7.538013 7.919879 24 C 8.393847 6.804061 6.610696 6.600956 6.860538 25 C 7.410501 5.606929 5.353542 5.237971 5.549811 26 C 3.204840 2.506215 1.524007 2.531159 3.007445 27 C 3.585772 3.567368 2.536666 3.624140 3.676924 28 C 4.216055 4.697439 3.806865 4.769543 4.686278 29 C 4.522004 5.053057 4.347781 5.121566 5.140119 30 C 4.220699 4.367318 3.843091 4.414621 4.682505 31 C 3.565552 3.090522 2.553927 3.112109 3.645289 32 H 3.131690 4.459109 5.181269 6.615921 7.564978 33 H 1.081526 2.858229 3.533788 4.812065 5.838685 34 H 4.330546 2.639184 1.931183 2.516934 3.080913 35 H 4.882061 2.764151 2.165462 1.093078 2.160175 36 H 8.138610 5.719247 5.869597 4.950118 5.679286 37 H 8.625088 6.510616 6.807005 6.303880 7.043740 38 H 10.114061 8.304102 8.555277 8.274773 8.862255 39 H 8.648549 7.269309 6.960563 7.081616 7.203357 40 H 6.857355 5.126899 4.641874 4.613481 4.772165 41 H 3.893015 3.818175 2.738815 3.875535 3.820468 42 H 5.345593 6.097970 5.430692 6.173530 6.109563 43 H 4.877132 5.043949 4.688095 5.085037 5.399724 44 H 2.739815 1.091308 2.188558 2.812830 4.236299 45 H 3.312782 1.091497 2.178737 2.764247 4.187538 46 H 5.995617 4.196733 2.768770 2.164384 1.091919 47 H 6.786049 4.711302 3.502286 2.170086 1.092080 48 H 5.787706 4.240020 2.811283 2.173023 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737539 6.609165 5.702665 0.000000 20 C 3.595658 2.535438 1.474314 4.228443 0.000000 21 C 4.715908 3.024817 2.502026 3.721408 1.400895 22 C 5.973024 4.402657 3.774264 2.455102 2.421012 23 C 6.315639 5.195996 4.264348 1.438329 2.790115 24 C 5.539663 4.938896 3.764967 2.455423 2.420931 25 C 4.155423 3.758405 2.487088 3.722705 1.400266 26 C 3.861098 6.236588 5.760364 10.324582 6.780056 27 C 4.887742 7.254514 6.588930 10.604576 7.422733 28 C 6.137823 8.539381 7.938892 11.952573 8.804186 29 C 6.574855 8.973964 8.562236 12.974727 9.576885 30 C 5.853881 8.177508 7.947017 12.754513 9.093682 31 C 4.505687 6.812052 6.585292 11.493598 7.752662 32 H 6.794397 8.027935 7.129954 8.996355 7.234692 33 H 5.689545 7.596765 7.198249 11.304565 8.074359 34 H 2.498516 4.254650 3.238602 7.131604 3.837381 35 H 2.120638 4.258128 4.328278 9.804370 5.703435 36 H 3.489110 1.079825 2.209507 6.601060 2.936013 37 H 4.817917 2.735731 2.724553 4.588808 2.160536 38 H 6.862123 5.069347 4.649797 2.672808 3.405717 39 H 6.185191 5.879161 4.636420 2.673510 3.405666 40 H 3.775451 4.026356 2.685160 4.598349 2.150295 41 H 4.926458 7.183802 6.342029 9.873597 6.990624 42 H 7.640132 10.040751 9.640470 14.000256 10.650484 43 H 6.487057 8.716799 8.629861 13.627472 9.850507 44 H 3.345129 5.071578 4.942253 9.817321 6.063203 45 H 2.569448 3.921486 3.503308 8.052633 4.427160 46 H 2.756641 4.792194 4.175599 8.556184 5.070466 47 H 2.695590 4.495174 4.396665 9.427717 5.582094 48 H 3.437607 5.711941 5.400007 10.231280 6.522211 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399884 0.000000 24 C 2.791004 2.428474 1.398923 0.000000 25 C 2.416862 2.791649 2.407601 1.387000 0.000000 26 C 8.039706 9.088897 9.052708 7.960432 6.744945 27 C 8.742993 9.662105 9.429790 8.224132 7.130905 28 C 10.124855 11.048135 10.798519 9.574719 8.501724 29 C 10.856427 11.878746 11.758055 10.592740 9.439696 30 C 10.305051 11.424553 11.465017 10.395846 9.157451 31 C 8.941647 10.082131 10.177889 9.157417 7.889918 32 H 8.031683 8.485575 8.196310 7.411081 6.895995 33 H 9.086058 10.059222 10.122926 9.227752 8.162413 34 H 5.161051 6.046589 5.877829 4.761845 3.580746 35 H 6.797578 8.069323 8.395012 7.546211 6.170059 36 H 2.925181 4.245388 5.260728 5.278625 4.282397 37 H 1.084723 2.136001 3.387078 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408798 3.875633 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397181 3.875420 3.392464 2.145665 1.083807 41 H 8.332262 9.136745 8.770687 7.509929 6.517888 42 H 11.935849 12.948641 12.801985 11.617384 10.484457 43 H 11.011486 12.183021 12.309355 11.289484 10.019125 44 H 7.008723 8.169516 8.489996 7.733540 6.498898 45 H 5.361582 6.453528 6.740557 6.028536 4.845759 46 H 6.427439 7.413074 7.282460 6.126887 4.895399 47 H 6.781943 7.935325 8.076701 7.110749 5.798525 48 H 7.826862 8.927788 8.917616 7.806820 6.524839 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824152 2.432289 1.385550 0.000000 30 C 2.444230 2.791772 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384696 32 H 5.540766 5.471672 6.257563 7.030355 7.084586 33 H 3.038474 3.522506 3.890514 3.874888 3.430495 34 H 3.200153 3.616440 5.002470 5.883954 5.639437 35 H 2.741855 4.021312 4.968902 5.020348 4.064577 36 H 7.287551 8.328411 9.606750 10.007811 9.164822 37 H 8.326349 9.168275 10.531935 11.147223 10.472175 38 H 10.062385 10.680540 12.066691 12.865786 12.364972 39 H 8.198363 8.280097 9.582917 10.695515 10.638742 40 H 5.936225 6.206501 7.557934 8.548019 8.358882 41 H 2.150525 1.082298 2.147180 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166140 43 H 3.410011 3.874755 3.381178 2.166664 1.083612 44 H 2.743357 3.986071 4.912564 4.963866 4.030674 45 H 3.457079 4.471199 5.688119 6.112646 5.416165 46 H 3.348598 3.696524 4.803843 5.520230 5.293096 47 H 4.008414 4.732349 5.658979 5.992655 5.437889 48 H 2.668311 3.178568 3.940603 4.284060 3.914594 31 32 33 34 35 31 C 0.000000 32 H 6.387114 0.000000 33 H 2.975609 4.164453 0.000000 34 H 4.435081 4.943898 4.908524 0.000000 35 H 2.795159 7.125470 4.727477 3.521266 0.000000 36 H 7.803601 8.848441 8.522583 5.294953 5.201027 37 H 9.090493 8.496016 9.251914 5.689637 6.804104 38 H 11.009100 9.252767 10.899751 7.070276 8.938491 39 H 9.472644 7.447761 9.512652 5.041690 8.089524 40 H 7.147427 6.504704 7.574818 2.790628 5.628685 41 H 3.371744 5.127956 4.106722 3.184373 4.515705 42 H 3.388299 7.790168 4.636814 6.936790 6.027326 43 H 2.134361 7.878989 3.949427 6.557289 4.532517 44 H 2.796474 5.164339 2.700428 3.627721 2.583760 45 H 4.097985 4.600113 3.801252 2.521756 3.093849 46 H 4.290355 7.312753 6.170758 2.632723 3.062786 47 H 4.443578 8.541674 6.760765 3.904576 2.515624 48 H 3.114252 7.776424 5.645508 3.731975 2.484138 36 37 38 39 40 36 H 0.000000 37 H 2.306168 0.000000 38 H 4.709966 2.464868 0.000000 39 H 6.292956 4.959580 4.301173 0.000000 40 H 4.751907 4.297531 4.959421 2.479879 0.000000 41 H 8.260568 8.870316 10.178190 7.461118 5.545952 42 H 11.070024 12.230324 13.939961 11.681305 9.573501 43 H 9.652076 11.092740 13.090106 11.586766 9.265011 44 H 5.958080 7.007032 8.971808 8.262512 6.071505 45 H 4.827732 5.469975 7.274742 6.601160 4.537661 46 H 5.805231 6.863078 8.440609 6.355007 4.010118 47 H 5.388733 6.970699 8.869182 7.527350 5.132219 48 H 6.710770 8.106395 9.919732 8.072638 5.681711 41 42 43 44 45 41 H 0.000000 42 H 4.286824 0.000000 43 H 4.957011 2.529591 0.000000 44 H 4.479965 5.961036 4.502699 0.000000 45 H 4.552114 7.167959 6.064814 1.778415 0.000000 46 H 3.525010 6.483665 6.129864 4.755640 4.375159 47 H 4.897467 6.913618 6.022613 4.918735 4.847415 48 H 3.518084 5.187037 4.626089 4.443801 4.750878 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775862 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361363 0.0722607 0.0650451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9201007487 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000014 -0.000031 0.000035 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3450. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3145 1754. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3450. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2034 996. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 A.U. after 4 cycles NFock= 4 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 0.000000239 -0.000003445 -0.000001592 2 9 -0.000001060 -0.000001330 -0.000000191 3 9 0.000001286 0.000003466 0.000001124 4 8 0.000000598 0.000000796 0.000000664 5 7 -0.000003090 0.000001288 0.000001276 6 7 -0.000002043 0.000001734 0.000001676 7 7 -0.000003610 0.000002662 0.000002761 8 7 0.000000629 -0.000001129 -0.000000687 9 7 0.000001054 0.000001214 -0.000000025 10 6 -0.000002405 0.000002315 0.000001567 11 6 -0.000002978 0.000000728 0.000001151 12 6 -0.000000920 -0.000000533 0.000000065 13 6 -0.000000529 -0.000000004 0.000000478 14 6 0.000001494 -0.000000729 -0.000000628 15 6 0.000001861 -0.000001013 -0.000000987 16 6 0.000000112 -0.000001929 -0.000000725 17 6 -0.000000031 -0.000003009 -0.000001081 18 6 0.000000487 -0.000001718 -0.000001380 19 6 0.000001243 0.000000756 0.000000149 20 6 0.000000450 -0.000001083 -0.000000450 21 6 0.000000092 -0.000001774 -0.000000892 22 6 0.000000210 -0.000001114 -0.000000782 23 6 0.000000944 -0.000000019 -0.000000003 24 6 0.000001020 0.000000939 -0.000000453 25 6 0.000001657 -0.000000108 -0.000000358 26 6 0.000000196 0.000000519 -0.000000248 27 6 0.000000826 0.000001599 0.000000677 28 6 0.000000570 0.000002294 0.000000658 29 6 0.000000478 0.000001556 0.000000408 30 6 -0.000000260 0.000000141 0.000000399 31 6 -0.000000520 -0.000000240 -0.000000240 32 1 -0.000003145 0.000003328 0.000002589 33 1 -0.000002692 0.000001212 0.000001332 34 1 0.000000443 0.000000781 -0.000000166 35 1 0.000000181 -0.000001875 -0.000001007 36 1 -0.000000022 -0.000003893 -0.000001630 37 1 -0.000000515 -0.000002619 -0.000001050 38 1 -0.000000173 -0.000001644 -0.000000635 39 1 0.000002039 0.000001619 0.000000162 40 1 0.000001649 0.000000589 -0.000000268 41 1 0.000000978 0.000002501 0.000000762 42 1 0.000000371 0.000001859 0.000000786 43 1 -0.000000854 -0.000000384 0.000000120 44 1 -0.000002217 -0.000001018 0.000000072 45 1 -0.000001846 -0.000000676 0.000000277 46 1 0.000002703 -0.000000093 -0.000000913 47 1 0.000002709 -0.000001821 -0.000001650 48 1 0.000002389 -0.000000696 -0.000001110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003893 RMS 0.000001459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000623 RMS 0.000000135 Search for a local minimum. Step number 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 DE= 3.64D-12 DEPred=-4.65D-11 R=-7.83D-02 Trust test=-7.83D-02 RLast= 1.98D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00158 0.00264 0.00299 0.00342 0.00694 Eigenvalues --- 0.00874 0.00987 0.01280 0.01302 0.01629 Eigenvalues --- 0.01708 0.01798 0.01871 0.02089 0.02101 Eigenvalues --- 0.02150 0.02159 0.02187 0.02194 0.02203 Eigenvalues --- 0.02209 0.02212 0.02224 0.02230 0.02235 Eigenvalues --- 0.02248 0.02263 0.02270 0.02290 0.02396 Eigenvalues --- 0.02427 0.02489 0.02911 0.03704 0.04542 Eigenvalues --- 0.04788 0.05118 0.05412 0.05541 0.05583 Eigenvalues --- 0.05662 0.05976 0.06676 0.06874 0.07320 Eigenvalues --- 0.07583 0.08457 0.08583 0.09454 0.12680 Eigenvalues --- 0.15515 0.15571 0.15813 0.15945 0.15978 Eigenvalues --- 0.15999 0.16001 0.16002 0.16005 0.16007 Eigenvalues --- 0.16013 0.16051 0.16174 0.17147 0.17212 Eigenvalues --- 0.18935 0.19489 0.20921 0.22026 0.22117 Eigenvalues --- 0.22850 0.22926 0.23253 0.23581 0.24020 Eigenvalues --- 0.24534 0.24654 0.24823 0.24899 0.25003 Eigenvalues --- 0.25019 0.25164 0.25710 0.25952 0.26555 Eigenvalues --- 0.28097 0.29412 0.29520 0.30608 0.31434 Eigenvalues --- 0.33170 0.34073 0.34490 0.34587 0.34639 Eigenvalues --- 0.34699 0.34931 0.34990 0.35341 0.35427 Eigenvalues --- 0.35492 0.35539 0.35544 0.35582 0.35612 Eigenvalues --- 0.35639 0.35800 0.36081 0.36495 0.37469 Eigenvalues --- 0.38562 0.39058 0.40007 0.42187 0.42547 Eigenvalues --- 0.43125 0.43686 0.45819 0.46054 0.46555 Eigenvalues --- 0.46796 0.46964 0.47357 0.47389 0.47740 Eigenvalues --- 0.48069 0.49457 0.50394 0.51427 0.52368 Eigenvalues --- 0.53069 0.53726 0.54127 0.56148 0.60175 Eigenvalues --- 0.65063 0.68346 1.30039 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-2.25737783D-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: 0.50842 0.49158 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003740 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27812 -0.00000 -0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 0.00000 0.00000 0.00000 0.00000 3.24509 R3 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R4 2.53827 -0.00000 -0.00000 0.00000 -0.00000 2.53827 R5 2.65472 0.00000 -0.00000 0.00000 0.00000 2.65472 R6 1.84069 -0.00000 -0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 0.00000 0.00000 0.00000 0.00000 2.54744 R8 2.54279 -0.00000 0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 -0.00000 -0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R11 2.56916 -0.00000 -0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 0.00000 -0.00000 0.00000 0.00000 2.49454 R13 2.45928 -0.00000 0.00000 -0.00000 0.00000 2.45928 R14 2.61010 -0.00000 -0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 -0.00000 -0.00000 -0.00000 -0.00000 2.18792 R16 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R17 2.04379 -0.00000 -0.00000 0.00000 -0.00000 2.04379 R18 2.92940 -0.00000 -0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.94809 -0.00000 -0.00000 -0.00000 -0.00000 2.94809 R22 2.87996 0.00000 0.00000 0.00000 0.00000 2.87996 R23 2.89993 0.00000 -0.00000 0.00000 0.00000 2.89993 R24 2.84705 0.00000 -0.00000 0.00000 0.00000 2.84705 R25 2.06562 0.00000 -0.00000 0.00000 0.00000 2.06562 R26 2.06343 0.00000 0.00000 0.00000 0.00000 2.06343 R27 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58320 0.00000 0.00000 0.00000 0.00000 2.58320 R30 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R31 2.78605 -0.00000 -0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00022 D98 -3.13421 0.00000 0.00000 0.00000 0.00000 -3.13421 D99 3.13807 -0.00000 -0.00000 -0.00000 -0.00000 3.13807 D100 0.00408 0.00000 -0.00000 -0.00000 -0.00000 0.00408 D101 -3.11013 0.00000 -0.00000 -0.00000 -0.00000 -3.11013 D102 0.02546 -0.00000 -0.00000 -0.00000 -0.00000 0.02546 D103 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D104 3.13583 -0.00000 -0.00000 -0.00000 -0.00000 3.13583 D105 -0.02050 0.00000 0.00000 0.00000 0.00000 -0.02050 D106 3.10838 -0.00000 0.00000 -0.00000 0.00000 3.10838 D107 -3.13041 0.00000 0.00000 0.00000 0.00000 -3.13041 D108 -0.00154 -0.00000 -0.00000 -0.00000 -0.00000 -0.00154 D109 3.14065 -0.00000 -0.00000 0.00000 -0.00000 3.14065 D110 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D111 0.00507 0.00000 0.00000 0.00000 0.00000 0.00507 D112 -3.13437 0.00000 0.00000 0.00000 0.00000 -3.13437 D113 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D114 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D115 -0.00135 -0.00000 -0.00000 -0.00000 -0.00000 -0.00135 D116 3.13938 -0.00000 -0.00000 -0.00000 -0.00000 3.13938 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D119 -3.14066 0.00000 0.00000 -0.00000 0.00000 -3.14066 D120 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 D121 3.13044 -0.00000 -0.00000 -0.00000 -0.00000 3.13044 D122 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D123 -0.01003 -0.00000 -0.00000 -0.00000 -0.00000 -0.01003 D124 -3.13907 0.00000 0.00000 0.00000 0.00000 -3.13907 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 0.000037 0.000004 NO Predicted change in Energy=-4.889962D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963056 7.943643 6.660936 2 9 0 -2.017627 10.800380 2.891132 3 9 0 2.343925 9.541029 -0.062677 4 8 0 1.107467 8.410671 4.434442 5 7 0 1.136150 11.165375 5.059632 6 7 0 2.178851 10.894586 5.869989 7 7 0 2.712415 12.542381 4.419276 8 7 0 -0.481841 7.355697 6.489843 9 7 0 3.710799 4.230030 12.044748 10 6 0 3.096929 11.744518 5.450736 11 6 0 1.473344 12.143690 4.199512 12 6 0 -0.086396 10.390975 5.135927 13 6 0 -0.045356 9.171868 4.179309 14 6 0 -1.329325 8.305116 4.363564 15 6 0 -1.300540 7.076321 3.444782 16 6 0 -1.461617 7.858342 5.796295 17 6 0 -2.194846 7.254263 8.033334 18 6 0 -0.875560 7.013302 7.768701 19 6 0 2.937363 4.702985 11.324601 20 6 0 0.107871 6.426484 8.697199 21 6 0 -0.142394 6.376791 10.074661 22 6 0 0.779888 5.809668 10.939792 23 6 0 1.975704 5.289845 10.430400 24 6 0 2.242076 5.342120 9.058066 25 6 0 1.310289 5.908319 8.200769 26 6 0 0.057527 9.665801 2.741239 27 6 0 1.171731 9.358328 1.961514 28 6 0 1.260267 9.850200 0.668263 29 6 0 0.278755 10.647976 0.102636 30 6 0 -0.837667 10.960977 0.871638 31 6 0 -0.925919 10.468054 2.162614 32 1 0 4.074878 11.795167 5.907739 33 1 0 0.791954 12.527171 3.452286 34 1 0 0.984172 7.984363 5.301527 35 1 0 -2.195669 8.924078 4.116270 36 1 0 -2.751500 7.048861 8.935536 37 1 0 -1.056081 6.799228 10.478825 38 1 0 0.585243 5.774270 12.005618 39 1 0 3.171141 4.938436 8.671761 40 1 0 1.505866 5.946594 7.135441 41 1 0 1.964088 8.743465 2.368310 42 1 0 0.391092 11.011748 -0.911544 43 1 0 -1.638645 11.581007 0.486652 44 1 0 -0.933315 11.037683 4.900446 45 1 0 -0.173308 10.049981 6.169143 46 1 0 -0.411216 6.478189 3.653657 47 1 0 -2.187151 6.460172 3.608851 48 1 0 -1.280116 7.382862 2.396572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823505 0.000000 3 F 8.713360 5.416095 0.000000 4 O 4.663104 4.225958 4.799023 0.000000 5 N 5.454101 3.844726 5.507746 2.824903 0.000000 6 N 5.981042 5.147124 6.087355 3.062432 1.348047 7 N 7.640969 5.267171 5.406645 4.432507 2.188793 8 N 2.555657 5.212983 7.462985 2.804201 4.379160 9 N 9.344340 12.640136 13.291531 9.064869 10.174461 10 C 7.254974 5.796693 5.984990 4.013147 2.081592 11 C 6.586398 3.962729 5.069320 3.758256 1.345587 12 C 4.073114 2.989376 5.801237 2.416401 1.449184 13 C 4.022435 2.863791 4.882559 1.404818 2.478910 14 C 2.842122 2.977945 5.883184 2.440107 3.839812 15 C 3.722882 3.832670 5.626649 2.925477 5.026486 16 C 1.734703 4.171894 7.186177 2.959714 4.269371 17 C 1.717227 6.248887 9.559034 5.019420 5.935927 18 C 2.539747 6.279884 8.836570 4.123386 5.350303 19 C 8.189419 11.526211 12.386644 8.035530 9.179144 20 C 3.984812 7.573580 9.562204 4.807004 6.061876 21 C 4.697305 8.642206 10.906870 6.124614 7.050938 22 C 6.072239 9.874929 11.722781 7.013708 7.961583 23 C 6.755949 10.156438 11.327525 6.815050 8.004490 24 C 6.293453 9.271933 10.041373 5.664031 7.149884 25 C 4.977459 7.949812 9.085677 4.526380 6.126475 26 C 5.239635 2.369810 3.620101 2.354711 2.964303 27 C 6.417348 3.621561 2.346225 2.649067 3.586783 28 C 7.575193 4.072907 1.343195 4.034811 4.585762 29 C 7.799619 3.615565 2.348954 4.945386 5.057137 30 C 6.865679 2.344451 3.607177 4.793869 4.634331 31 C 5.545942 1.353885 4.062410 3.678136 3.623685 32 H 8.058167 6.870817 6.612353 4.736132 3.122827 33 H 6.738269 3.345212 4.866274 4.243790 2.134601 34 H 4.174956 4.769774 5.748637 0.974052 3.193814 35 H 2.832924 2.247926 6.200979 3.357905 4.124847 36 H 2.453406 7.151733 10.636827 6.083256 6.861643 37 H 4.418429 8.631736 11.410555 6.619082 7.296353 38 H 6.772166 10.728959 12.764215 8.034054 8.809894 39 H 7.120608 9.731463 9.907501 5.854062 7.480872 40 H 4.917786 7.347680 8.089204 3.677743 5.628619 41 H 6.583548 4.512016 2.586519 2.261295 3.714073 42 H 8.832102 4.506323 2.587884 5.988186 6.019440 43 H 7.287404 2.556273 4.508229 5.759966 5.365108 44 H 4.097836 2.295514 6.132933 3.359039 2.079503 45 H 3.530044 3.835357 6.740257 2.708673 2.046900 46 H 4.207513 4.673685 5.548236 2.578858 5.132331 47 H 3.481082 4.402416 6.595639 3.916702 5.940373 48 H 4.618610 3.530997 4.882547 3.303008 5.218969 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470708 6.433678 0.000000 9 N 9.213621 11.324300 7.629219 0.000000 10 C 1.319479 1.359539 5.757524 10.016254 0.000000 11 C 2.201929 1.320056 5.656256 11.365735 2.088283 12 C 2.433889 3.602149 3.346996 10.005386 3.473433 13 C 3.282263 4.361565 2.971122 10.019760 4.255468 14 C 4.613238 5.856038 2.478041 10.050361 5.709917 15 C 5.706745 6.850640 3.165551 10.352502 6.719646 16 C 4.741014 6.423313 1.301393 8.886040 6.000176 17 C 6.087794 8.068880 2.308038 7.753326 7.405071 18 C 5.291398 7.393438 1.381205 6.860457 6.598335 19 C 8.286378 10.449414 6.488661 1.157800 9.171201 20 C 5.678557 7.904965 2.466499 5.386240 6.910533 21 C 6.593779 8.840125 3.731541 4.830830 7.790147 22 C 7.315490 9.569808 4.876906 3.508051 8.409569 23 C 7.228537 9.448578 5.082840 2.596128 8.229034 24 C 6.402946 8.578074 4.250881 3.509153 7.398263 25 C 5.572234 7.763789 2.869477 4.832730 6.694473 26 C 3.974795 4.258985 4.436162 11.377578 4.571695 27 C 4.318628 4.307261 5.220210 11.593873 4.644885 28 C 5.384468 4.840112 6.568735 12.923460 5.462035 29 C 6.077297 5.305173 7.225928 13.985099 6.143834 30 C 5.838433 5.262097 6.684974 13.814216 6.087949 31 C 4.854498 4.757397 5.348727 12.572536 5.350179 32 H 2.099379 2.151779 6.388382 9.748166 1.080648 33 H 3.230186 2.150226 6.131350 12.296040 3.149486 34 H 3.196843 4.953859 1.989097 8.185385 4.315642 35 H 5.108312 6.105180 3.321276 10.944460 6.143881 36 H 6.963874 8.968263 3.350659 7.705472 8.270256 37 H 6.962623 9.159886 4.068339 5.637024 8.184440 38 H 8.148814 10.386759 5.836382 3.486446 9.215145 39 H 6.656598 8.724337 4.893690 3.488568 7.530157 40 H 5.151399 7.234482 2.520584 5.648859 6.243848 41 H 4.115240 4.381577 4.989540 10.819221 4.448707 42 H 7.014200 6.012406 8.301160 14.995921 6.952490 43 H 6.635116 5.943189 7.431672 14.705203 6.862546 44 H 3.262831 3.973285 4.035720 10.906557 4.128596 45 H 2.517043 4.195413 2.730788 9.136785 3.752601 46 H 5.578991 6.864231 2.969674 9.615385 6.578054 47 H 6.621084 7.852122 3.465569 10.532032 7.696646 48 H 6.030032 6.830248 4.170474 11.310919 6.892785 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337452 1.550170 0.000000 14 C 4.755682 2.547985 1.560059 0.000000 15 C 5.826000 3.914211 2.550751 1.534577 0.000000 16 C 5.433960 2.956611 2.519085 1.506594 2.483368 17 C 7.215282 4.762299 4.811552 3.914158 4.678275 18 C 6.676626 4.354647 4.269939 3.670101 4.345210 19 C 10.405495 8.932863 8.939951 8.923901 9.256570 20 C 7.401361 5.332691 5.288851 4.937123 5.476658 21 C 8.389583 6.364582 6.525109 6.143604 6.766531 22 C 9.275348 7.444708 7.595364 7.343216 7.880848 23 C 9.276396 7.635786 7.630919 7.538009 7.919856 24 C 8.393917 6.804109 6.610718 6.600955 6.860506 25 C 7.410566 5.606977 5.353565 5.237971 5.549780 26 C 3.204844 2.506216 1.524008 2.531158 3.007446 27 C 3.585783 3.567371 2.536667 3.624138 3.676923 28 C 4.216067 4.697442 3.806866 4.769541 4.686277 29 C 4.522013 5.053059 4.347782 5.121565 5.140121 30 C 4.220703 4.367318 3.843092 4.414620 4.682507 31 C 3.565553 3.090522 2.553928 3.112108 3.645291 32 H 3.131690 4.459109 5.181264 6.615916 7.564971 33 H 1.081526 2.858230 3.533796 4.812069 5.838695 34 H 4.330557 2.639190 1.931183 2.516928 3.080901 35 H 4.882058 2.764149 2.165461 1.093078 2.160176 36 H 8.138582 5.719225 5.869589 4.950120 5.679297 37 H 8.625024 6.510568 6.806973 6.303870 7.043741 38 H 10.114026 8.304079 8.555258 8.274765 8.862247 39 H 8.648654 7.269379 6.960599 7.081617 7.203318 40 H 6.857458 5.126976 4.641918 4.613484 4.772123 41 H 3.893027 3.818177 2.738816 3.875534 3.820466 42 H 5.345602 6.097972 5.430693 6.173529 6.109565 43 H 4.877132 5.043948 4.688095 5.085036 5.399726 44 H 2.739812 1.091309 2.188556 2.812826 4.236296 45 H 3.312782 1.091497 2.178737 2.764244 4.187534 46 H 5.995617 4.196729 2.768767 2.164384 1.091919 47 H 6.786051 4.711300 3.502286 2.170087 1.092080 48 H 5.787713 4.240021 2.811285 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737537 6.609163 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715905 3.024819 2.502026 3.721409 1.400894 22 C 5.973021 4.402658 3.774264 2.455102 2.421011 23 C 6.315638 5.195994 4.264347 1.438329 2.790114 24 C 5.539663 4.938891 3.764966 2.455422 2.420930 25 C 4.155424 3.758400 2.487088 3.722705 1.400266 26 C 3.861098 6.236583 5.760362 10.324587 6.780057 27 C 4.887742 7.254511 6.588927 10.604578 7.422732 28 C 6.137823 8.539378 7.938889 11.952574 8.804184 29 C 6.574855 8.973961 8.562234 12.974731 9.576885 30 C 5.853879 8.177503 7.947015 12.754519 9.093683 31 C 4.505686 6.812047 6.585290 11.493606 7.752664 32 H 6.794394 8.027914 7.129954 8.996410 7.234708 33 H 5.689546 7.596745 7.198249 11.304602 8.074371 34 H 2.498512 4.254641 3.238597 7.131607 3.837379 35 H 2.120639 4.258131 4.328279 9.804371 5.703436 36 H 3.489110 1.079825 2.209507 6.601055 2.936011 37 H 4.817911 2.735738 2.724553 4.588809 2.160536 38 H 6.862119 5.069350 4.649797 2.672808 3.405717 39 H 6.185193 5.879155 4.636419 2.673509 3.405666 40 H 3.775454 4.026348 2.685158 4.598349 2.150295 41 H 4.926458 7.183798 6.342026 9.873596 6.990621 42 H 7.640132 10.040748 9.640468 14.000259 10.650484 43 H 6.487055 8.716793 8.629859 13.627479 9.850508 44 H 3.345124 5.071559 4.942253 9.817348 6.063214 45 H 2.569443 3.921462 3.503307 8.052664 4.427173 46 H 2.756641 4.792203 4.175590 8.556151 5.070448 47 H 2.695588 4.495186 4.396655 9.427680 5.582073 48 H 3.437607 5.711949 5.400001 10.231255 6.522198 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428475 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039691 9.088886 9.052712 7.960451 6.744965 27 C 8.742976 9.662091 9.429790 8.224148 7.130922 28 C 10.124839 11.048121 10.798519 9.574734 8.501740 29 C 10.856412 11.878734 11.758058 10.592756 9.439713 30 C 10.305038 11.424544 11.465022 10.395864 9.157468 31 C 8.941635 10.082122 10.177895 9.157437 7.889938 32 H 8.031652 8.485560 8.196354 7.411177 6.896080 33 H 9.086035 10.059212 10.122956 9.227816 8.162473 34 H 5.161032 6.046575 5.877831 4.761865 3.580770 35 H 6.797576 8.069321 8.395013 7.546215 6.170063 36 H 2.925186 4.245390 5.260723 5.278615 4.282388 37 H 1.084724 2.136001 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332243 9.136729 8.770686 7.509945 6.517905 42 H 11.935834 12.948628 12.801987 11.617399 10.484472 43 H 11.011474 12.183013 12.309361 11.289502 10.019141 44 H 7.008707 8.169511 8.490020 7.733586 6.498943 45 H 5.361563 6.453521 6.740583 6.028591 4.845815 46 H 6.427429 7.413057 7.282431 6.126847 4.895361 47 H 6.781938 7.935312 8.076668 7.110699 5.798477 48 H 7.826854 8.927775 8.917594 7.806790 6.524812 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540760 5.471667 6.257559 7.030350 7.084581 33 H 3.038488 3.522528 3.890537 3.874907 3.430507 34 H 3.200153 3.616441 5.002471 5.883955 5.639437 35 H 2.741853 4.021309 4.968898 5.020345 4.064574 36 H 7.287546 8.328407 9.606747 10.007807 9.164816 37 H 8.326320 9.168245 10.531905 11.147195 10.472149 38 H 10.062366 10.680517 12.066668 12.865766 12.364955 39 H 8.198395 8.280127 9.582946 10.695545 10.638772 40 H 5.936262 6.206537 7.557967 8.548050 8.358912 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166664 1.083613 44 H 2.743356 3.986072 4.912565 4.963866 4.030673 45 H 3.457080 4.471202 5.688122 6.112648 5.416165 46 H 3.348597 3.696521 4.803841 5.520230 5.293097 47 H 4.008415 4.732348 5.658979 5.992658 5.437894 48 H 2.668314 3.178568 3.940603 4.284063 3.914600 31 32 33 34 35 31 C 0.000000 32 H 6.387108 0.000000 33 H 2.975618 4.164453 0.000000 34 H 4.435081 4.943904 4.908538 0.000000 35 H 2.795156 7.125467 4.727478 3.521262 0.000000 36 H 7.803595 8.848413 8.522557 5.294944 5.201030 37 H 9.090467 8.495939 9.251855 5.689604 6.804098 38 H 11.009084 9.252723 10.899720 7.070254 8.938488 39 H 9.472675 7.447908 9.512748 5.041725 8.089530 40 H 7.147460 6.504836 7.574913 2.790683 5.628691 41 H 3.371744 5.127951 4.106743 3.184374 4.515702 42 H 3.388299 7.790164 4.636833 6.936790 6.027322 43 H 2.134360 7.878984 3.949433 6.557289 4.532513 44 H 2.796472 5.164341 2.700425 3.627725 2.583756 45 H 4.097984 4.600119 3.801252 2.521764 3.093847 46 H 4.290356 7.312741 6.170766 2.632706 3.062786 47 H 4.443583 8.541667 6.760774 3.904562 2.515627 48 H 3.114258 7.776419 5.645523 3.731966 2.484139 36 37 38 39 40 36 H 0.000000 37 H 2.306187 0.000000 38 H 4.709972 2.464870 0.000000 39 H 6.292944 4.959580 4.301173 0.000000 40 H 4.751894 4.297531 4.959422 2.479880 0.000000 41 H 8.260564 8.870284 10.178165 7.461148 5.545990 42 H 11.070020 12.230296 13.939941 11.681333 9.573530 43 H 9.652069 11.092714 13.090090 11.586795 9.265039 44 H 5.958058 7.006988 8.971790 8.262579 6.071573 45 H 4.827704 5.469922 7.274720 6.601238 4.537747 46 H 5.805243 6.863078 8.440598 6.354958 4.010064 47 H 5.388749 6.970711 8.869178 7.527287 5.132151 48 H 6.710781 8.106394 9.919723 8.072603 5.681676 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479966 5.961036 4.502696 0.000000 45 H 4.552118 7.167961 6.064813 1.778415 0.000000 46 H 3.525005 6.483665 6.129866 4.755635 4.375153 47 H 4.897465 6.913621 6.022619 4.918733 4.847410 48 H 3.518082 5.187040 4.626095 4.443802 4.750878 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361365 0.0722605 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9198749601 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000000 0.000015 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 38. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3228 384. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 762. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 3117 1498. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000077 -0.000003377 -0.000001519 2 9 -0.000001040 -0.000001424 -0.000000321 3 9 0.000001343 0.000003435 0.000001127 4 8 0.000000562 0.000001007 0.000000270 5 7 -0.000002261 0.000000804 0.000001174 6 7 -0.000002362 0.000001605 0.000001427 7 7 -0.000003213 0.000002470 0.000002218 8 7 0.000000692 -0.000001020 -0.000000694 9 7 0.000001228 0.000001225 0.000000173 10 6 -0.000002979 0.000002556 0.000001995 11 6 -0.000002788 0.000001394 0.000001467 12 6 -0.000001516 -0.000000257 0.000000376 13 6 -0.000000086 0.000000001 0.000000005 14 6 0.000000629 -0.000001214 -0.000000747 15 6 0.000002141 -0.000000918 -0.000001077 16 6 0.000000403 -0.000001750 -0.000000983 17 6 0.000000014 -0.000003058 -0.000001400 18 6 0.000000443 -0.000001783 -0.000000935 19 6 0.000001079 0.000000694 -0.000000032 20 6 0.000000583 -0.000001139 -0.000000648 21 6 0.000000028 -0.000001767 -0.000000793 22 6 0.000000192 -0.000001158 -0.000000600 23 6 0.000000955 0.000000059 -0.000000244 24 6 0.000001460 0.000000719 -0.000000114 25 6 0.000001295 0.000000121 -0.000000381 26 6 0.000000071 0.000000561 0.000000189 27 6 0.000000669 0.000001776 0.000000584 28 6 0.000000793 0.000002209 0.000000767 29 6 0.000000240 0.000001498 0.000000591 30 6 -0.000000343 0.000000243 0.000000212 31 6 -0.000000404 -0.000000219 0.000000043 32 1 -0.000003215 0.000003305 0.000002479 33 1 -0.000002873 0.000001010 0.000001313 34 1 0.000000558 0.000000638 0.000000142 35 1 0.000000203 -0.000001951 -0.000000930 36 1 -0.000000063 -0.000003841 -0.000001711 37 1 -0.000000486 -0.000002745 -0.000001078 38 1 -0.000000195 -0.000001672 -0.000000676 39 1 0.000001980 0.000001706 0.000000146 40 1 0.000001679 0.000000615 -0.000000262 41 1 0.000001083 0.000002377 0.000000743 42 1 0.000000356 0.000001883 0.000000732 43 1 -0.000000748 -0.000000382 0.000000065 44 1 -0.000002100 -0.000001006 0.000000190 45 1 -0.000001712 -0.000000673 0.000000252 46 1 0.000002637 -0.000000178 -0.000000897 47 1 0.000002676 -0.000001776 -0.000001640 48 1 0.000002318 -0.000000606 -0.000000999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003841 RMS 0.000001444 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 0.000000031 Search for a local minimum. Step number 33 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 33 DE= -4.91D-11 DEPred=-4.89D-11 R= 1.00D+00 Trust test= 1.00D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00153 0.00209 0.00291 0.00325 0.00687 Eigenvalues --- 0.00880 0.00990 0.01274 0.01371 0.01631 Eigenvalues --- 0.01710 0.01797 0.01871 0.02087 0.02101 Eigenvalues --- 0.02150 0.02158 0.02187 0.02193 0.02205 Eigenvalues --- 0.02208 0.02212 0.02223 0.02230 0.02235 Eigenvalues --- 0.02251 0.02264 0.02270 0.02289 0.02393 Eigenvalues --- 0.02422 0.02489 0.02920 0.03762 0.04549 Eigenvalues --- 0.04808 0.05112 0.05437 0.05550 0.05569 Eigenvalues --- 0.05664 0.05997 0.06660 0.06868 0.07487 Eigenvalues --- 0.07579 0.08435 0.08612 0.09504 0.12719 Eigenvalues --- 0.15502 0.15589 0.15887 0.15958 0.15980 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16008 Eigenvalues --- 0.16016 0.16051 0.16185 0.17079 0.17218 Eigenvalues --- 0.18917 0.19793 0.20964 0.22024 0.22116 Eigenvalues --- 0.22708 0.22945 0.23320 0.23613 0.24034 Eigenvalues --- 0.24568 0.24649 0.24835 0.24899 0.25008 Eigenvalues --- 0.25029 0.25176 0.25867 0.25950 0.26552 Eigenvalues --- 0.28309 0.29398 0.29561 0.30640 0.31516 Eigenvalues --- 0.33176 0.34115 0.34454 0.34585 0.34632 Eigenvalues --- 0.34717 0.34938 0.34979 0.35340 0.35434 Eigenvalues --- 0.35493 0.35544 0.35548 0.35590 0.35612 Eigenvalues --- 0.35638 0.35815 0.36083 0.36418 0.37528 Eigenvalues --- 0.38646 0.39190 0.40098 0.42248 0.42551 Eigenvalues --- 0.43121 0.43704 0.45820 0.46110 0.46544 Eigenvalues --- 0.46897 0.46974 0.47334 0.47542 0.47746 Eigenvalues --- 0.48078 0.49680 0.50466 0.51647 0.52396 Eigenvalues --- 0.53078 0.53736 0.54159 0.56179 0.60185 Eigenvalues --- 0.65051 0.68408 1.30231 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-2.57841733D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.70243 0.29757 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001162 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 -0.00000 0.00000 -0.00000 0.00000 3.27811 R2 3.24509 -0.00000 -0.00000 0.00000 -0.00000 3.24509 R3 2.55847 0.00000 -0.00000 0.00000 -0.00000 2.55847 R4 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 0.00000 -0.00000 0.00000 0.00000 2.65472 R6 1.84069 0.00000 0.00000 -0.00000 0.00000 1.84069 R7 2.54744 -0.00000 -0.00000 0.00000 -0.00000 2.54744 R8 2.54279 0.00000 0.00000 -0.00000 0.00000 2.54279 R9 2.73856 -0.00000 0.00000 -0.00000 0.00000 2.73856 R10 2.49345 -0.00000 -0.00000 0.00000 -0.00000 2.49345 R11 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 0.00000 -0.00000 0.00000 0.00000 2.49454 R13 2.45928 0.00000 -0.00000 0.00000 -0.00000 2.45928 R14 2.61010 0.00000 0.00000 -0.00000 0.00000 2.61010 R15 2.18792 0.00000 0.00000 -0.00000 0.00000 2.18792 R16 2.04213 -0.00000 -0.00000 0.00000 -0.00000 2.04213 R17 2.04379 0.00000 0.00000 0.00000 0.00000 2.04379 R18 2.92940 0.00000 0.00000 -0.00000 0.00000 2.92940 R19 2.06227 0.00000 -0.00000 0.00000 -0.00000 2.06227 R20 2.06263 0.00000 -0.00000 0.00000 -0.00000 2.06263 R21 2.94809 0.00000 0.00000 -0.00000 0.00000 2.94809 R22 2.87996 0.00000 -0.00000 0.00000 -0.00000 2.87996 R23 2.89993 -0.00000 -0.00000 0.00000 0.00000 2.89993 R24 2.84705 -0.00000 -0.00000 0.00000 0.00000 2.84705 R25 2.06562 -0.00000 -0.00000 0.00000 0.00000 2.06562 R26 2.06343 0.00000 -0.00000 0.00000 0.00000 2.06343 R27 2.06373 -0.00000 0.00000 -0.00000 0.00000 2.06373 R28 2.06416 0.00000 -0.00000 0.00000 -0.00000 2.06416 R29 2.58320 0.00000 -0.00000 0.00000 0.00000 2.58320 R30 2.04057 -0.00000 -0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 0.00000 0.00000 0.00000 0.00000 2.78605 R32 2.71805 -0.00000 0.00000 -0.00000 -0.00000 2.71805 R33 2.64731 0.00000 0.00000 -0.00000 0.00000 2.64731 R34 2.64612 0.00000 -0.00000 0.00000 0.00000 2.64612 R35 2.61895 0.00000 -0.00000 -0.00000 -0.00000 2.61895 R36 2.04983 -0.00000 -0.00000 0.00000 -0.00000 2.04983 R37 2.64540 0.00000 0.00000 -0.00000 0.00000 2.64540 R38 2.04852 0.00000 -0.00000 0.00000 0.00000 2.04852 R39 2.64358 0.00000 -0.00000 0.00000 -0.00000 2.64358 R40 2.62105 0.00000 0.00000 -0.00000 0.00000 2.62105 R41 2.04872 0.00000 -0.00000 0.00000 0.00000 2.04872 R42 2.04810 0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63477 -0.00000 0.00000 -0.00000 -0.00000 2.63477 R44 2.63587 -0.00000 -0.00000 0.00000 -0.00000 2.63587 R45 2.62003 -0.00000 -0.00000 0.00000 -0.00000 2.62003 R46 2.04525 0.00000 0.00000 -0.00000 0.00000 2.04525 R47 2.61831 0.00000 0.00000 -0.00000 0.00000 2.61831 R48 2.62919 -0.00000 -0.00000 0.00000 -0.00000 2.62919 R49 2.04712 0.00000 0.00000 -0.00000 0.00000 2.04712 R50 2.61669 -0.00000 0.00000 -0.00000 0.00000 2.61669 R51 2.04773 -0.00000 -0.00000 0.00000 -0.00000 2.04773 A1 1.56220 0.00000 -0.00000 0.00000 0.00000 1.56220 A2 1.87019 -0.00000 -0.00000 -0.00000 -0.00000 1.87019 A3 1.91396 -0.00000 0.00000 -0.00000 0.00000 1.91396 A4 2.11010 0.00000 -0.00000 0.00000 -0.00000 2.11010 A5 2.25696 -0.00000 0.00000 -0.00000 0.00000 2.25696 A6 1.79034 0.00000 -0.00000 0.00000 0.00000 1.79034 A7 1.78701 -0.00000 -0.00000 0.00000 -0.00000 1.78701 A8 1.95473 -0.00000 0.00000 0.00000 0.00000 1.95474 A9 2.00678 0.00000 0.00000 -0.00000 0.00000 2.00678 A10 2.12408 -0.00000 0.00000 -0.00000 0.00000 2.12408 A11 2.15231 -0.00000 -0.00000 0.00000 -0.00000 2.15231 A12 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A13 2.14307 0.00000 -0.00000 0.00000 -0.00000 2.14307 A14 2.21343 0.00000 0.00000 -0.00000 0.00000 2.21343 A15 1.94488 -0.00000 -0.00000 0.00000 -0.00000 1.94488 A16 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A17 1.85871 0.00000 -0.00000 0.00000 -0.00000 1.85871 A18 1.93203 0.00000 0.00000 -0.00000 0.00000 1.93203 A19 1.91832 0.00000 0.00000 -0.00000 -0.00000 1.91832 A20 1.90455 -0.00000 0.00000 -0.00000 0.00000 1.90455 A21 1.91323 -0.00000 -0.00000 -0.00000 -0.00000 1.91323 A22 1.93146 -0.00000 -0.00000 0.00000 0.00000 1.93146 A23 1.86668 0.00000 -0.00000 0.00000 -0.00000 1.86668 A24 1.92012 0.00000 0.00000 -0.00000 0.00000 1.92012 A25 1.90626 -0.00000 -0.00000 0.00000 -0.00000 1.90626 A26 1.92525 -0.00000 0.00000 -0.00000 -0.00000 1.92525 A27 1.93770 -0.00000 -0.00000 0.00000 0.00000 1.93770 A28 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A29 1.88702 0.00000 0.00000 -0.00000 -0.00000 1.88702 A30 1.91087 -0.00000 0.00000 -0.00000 -0.00000 1.91087 A31 1.91011 0.00000 -0.00000 0.00000 -0.00000 1.91011 A32 1.88964 -0.00000 -0.00000 0.00000 -0.00000 1.88964 A33 1.91705 0.00000 0.00000 -0.00000 0.00000 1.91705 A34 1.92474 -0.00000 -0.00000 0.00000 0.00000 1.92474 A35 1.92856 0.00000 -0.00000 0.00000 -0.00000 1.92856 A36 1.90015 -0.00000 0.00000 -0.00000 -0.00000 1.90015 A37 1.89871 -0.00000 0.00000 -0.00000 0.00000 1.89871 A38 1.89408 -0.00000 -0.00000 0.00000 -0.00000 1.89408 A39 1.98777 -0.00000 -0.00000 -0.00000 -0.00000 1.98777 A40 2.13580 0.00000 -0.00000 0.00000 -0.00000 2.13580 A41 2.15943 -0.00000 0.00000 -0.00000 0.00000 2.15943 A42 1.92602 -0.00000 0.00000 -0.00000 0.00000 1.92602 A43 2.11004 0.00000 -0.00000 0.00000 -0.00000 2.11004 A44 2.24687 -0.00000 0.00000 -0.00000 0.00000 2.24687 A45 1.99397 -0.00000 -0.00000 0.00000 -0.00000 1.99397 A46 2.08477 0.00000 -0.00000 0.00000 0.00000 2.08477 A47 2.20435 0.00000 0.00000 -0.00000 0.00000 2.20435 A48 2.11087 0.00000 0.00000 -0.00000 -0.00000 2.11087 A49 2.09072 -0.00000 0.00000 -0.00000 0.00000 2.09072 A50 2.08159 0.00000 -0.00000 0.00000 -0.00000 2.08159 A51 2.10532 -0.00000 0.00000 -0.00000 0.00000 2.10532 A52 2.09789 0.00000 0.00000 0.00000 0.00000 2.09789 A53 2.07982 0.00000 -0.00000 0.00000 -0.00000 2.07982 A54 2.08665 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 0.000075 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-7.989284D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963060 7.943636 6.660934 2 9 0 -2.017625 10.800384 2.891134 3 9 0 2.343920 9.541024 -0.062680 4 8 0 1.107465 8.410668 4.434441 5 7 0 1.136156 11.165371 5.059631 6 7 0 2.178855 10.894581 5.869989 7 7 0 2.712425 12.542371 4.419274 8 7 0 -0.481842 7.355701 6.489845 9 7 0 3.710803 4.230042 12.044750 10 6 0 3.096936 11.744509 5.450736 11 6 0 1.473353 12.143683 4.199509 12 6 0 -0.086393 10.390975 5.135927 13 6 0 -0.045357 9.171867 4.179309 14 6 0 -1.329328 8.305119 4.363565 15 6 0 -1.300547 7.076324 3.444782 16 6 0 -1.461619 7.858343 5.796296 17 6 0 -2.194849 7.254256 8.033332 18 6 0 -0.875562 7.013301 7.768701 19 6 0 2.937367 4.702995 11.324603 20 6 0 0.107870 6.426485 8.697199 21 6 0 -0.142403 6.376774 10.074659 22 6 0 0.779880 5.809654 10.939791 23 6 0 1.975706 5.289851 10.430401 24 6 0 2.242087 5.342144 9.058070 25 6 0 1.310298 5.908340 8.200772 26 6 0 0.057526 9.665801 2.741239 27 6 0 1.171728 9.358325 1.961513 28 6 0 1.260264 9.850197 0.668261 29 6 0 0.278753 10.647976 0.102635 30 6 0 -0.837667 10.960979 0.871639 31 6 0 -0.925919 10.468056 2.162616 32 1 0 4.074885 11.795156 5.907739 33 1 0 0.791965 12.527165 3.452282 34 1 0 0.984170 7.984362 5.301526 35 1 0 -2.195671 8.924083 4.116273 36 1 0 -2.751504 7.048850 8.935533 37 1 0 -1.056099 6.799195 10.478821 38 1 0 0.585228 5.774242 12.005615 39 1 0 3.171159 4.938475 8.671767 40 1 0 1.505882 5.946628 7.135446 41 1 0 1.964084 8.743460 2.368307 42 1 0 0.391090 11.011748 -0.911544 43 1 0 -1.638644 11.581011 0.486654 44 1 0 -0.933310 11.037685 4.900447 45 1 0 -0.173305 10.049980 6.169143 46 1 0 -0.411224 6.478190 3.653654 47 1 0 -2.187160 6.460177 3.608852 48 1 0 -1.280125 7.382867 2.396572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823510 0.000000 3 F 8.713361 5.416095 0.000000 4 O 4.663106 4.225958 4.799022 0.000000 5 N 5.454110 3.844727 5.507746 2.824902 0.000000 6 N 5.981050 5.147125 6.087358 3.062434 1.348047 7 N 7.640977 5.267173 5.406643 4.432505 2.188793 8 N 2.555657 5.212983 7.462985 2.804200 4.379156 9 N 9.344340 12.640133 13.291530 9.064867 10.174453 10 C 7.254982 5.796694 5.984992 4.013147 2.081592 11 C 6.586408 3.962730 5.069317 3.758253 1.345588 12 C 4.073123 2.989376 5.801237 2.416401 1.449184 13 C 4.022438 2.863792 4.882559 1.404818 2.478910 14 C 2.842121 2.977945 5.883184 2.440107 3.839812 15 C 3.722877 3.832668 5.626648 2.925478 5.026486 16 C 1.734704 4.171895 7.186177 2.959714 4.269372 17 C 1.717227 6.248891 9.559035 5.019421 5.935934 18 C 2.539747 6.279885 8.836570 4.123387 5.350304 19 C 8.189420 11.526209 12.386643 8.035529 9.179136 20 C 3.984813 7.573580 9.562204 4.807003 6.061874 21 C 4.697305 8.642211 10.906875 6.124619 7.050949 22 C 6.072239 9.874933 11.722786 7.013713 7.961590 23 C 6.755950 10.156437 11.327524 6.815048 8.004483 24 C 6.293454 9.271927 10.041366 5.664023 7.149865 25 C 4.977460 7.949806 9.085670 4.526372 6.126456 26 C 5.239637 2.369810 3.620101 2.354711 2.964303 27 C 6.417349 3.621561 2.346225 2.649067 3.586783 28 C 7.575194 4.072908 1.343195 4.034811 4.585762 29 C 7.799621 3.615565 2.348954 4.945386 5.057138 30 C 6.865682 2.344451 3.607177 4.793869 4.634332 31 C 5.545946 1.353885 4.062410 3.678136 3.623685 32 H 8.058174 6.870819 6.612356 4.736133 3.122827 33 H 6.738278 3.345213 4.866268 4.243786 2.134601 34 H 4.174957 4.769774 5.748637 0.974052 3.193812 35 H 2.832925 2.247926 6.200979 3.357905 4.124847 36 H 2.453405 7.151737 10.636828 6.083257 6.861651 37 H 4.418428 8.631746 11.410565 6.619093 7.296375 38 H 6.772165 10.728965 12.764222 8.034062 8.809908 39 H 7.120610 9.731453 9.907489 5.854050 7.480842 40 H 4.917788 7.347669 8.089191 3.677725 5.628586 41 H 6.583548 4.512016 2.586519 2.261295 3.714073 42 H 8.832104 4.506323 2.587884 5.988185 6.019440 43 H 7.287408 2.556273 4.508229 5.759966 5.365108 44 H 4.097846 2.295515 6.132933 3.359039 2.079503 45 H 3.530054 3.835357 6.740257 2.708673 2.046900 46 H 4.207509 4.673684 5.548234 2.578859 5.132331 47 H 3.481074 4.402415 6.595638 3.916703 5.940373 48 H 4.618606 3.530995 4.882547 3.303009 5.218969 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470704 6.433674 0.000000 9 N 9.213610 11.324287 7.629220 0.000000 10 C 1.319479 1.359539 5.757520 10.016240 0.000000 11 C 2.201929 1.320056 5.656253 11.365724 2.088283 12 C 2.433889 3.602149 3.346993 10.005380 3.473433 13 C 3.282265 4.361564 2.971120 10.019758 4.255469 14 C 4.613239 5.856038 2.478042 10.050362 5.709917 15 C 5.706746 6.850639 3.165555 10.352508 6.719647 16 C 4.741015 6.423313 1.301393 8.886040 6.000177 17 C 6.087800 8.068886 2.308038 7.753327 7.405077 18 C 5.291399 7.393438 1.381205 6.860457 6.598335 19 C 8.286368 10.449402 6.488662 1.157800 9.171189 20 C 5.678554 7.904962 2.466499 5.386240 6.910529 21 C 6.593790 8.840137 3.731543 4.830830 7.790158 22 C 7.315497 9.569815 4.876907 3.508051 8.409576 23 C 7.228528 9.448569 5.082840 2.596128 8.229023 24 C 6.402922 8.578049 4.250880 3.509153 7.398236 25 C 5.572211 7.763766 2.869476 4.832730 6.694448 26 C 3.974797 4.258984 4.436161 11.377576 4.571697 27 C 4.318631 4.307260 5.220209 11.593872 4.644887 28 C 5.384470 4.840111 6.568735 12.923459 5.462037 29 C 6.077300 5.305173 7.225927 13.985098 6.143836 30 C 5.838435 5.262098 6.684974 13.814214 6.087951 31 C 4.854499 4.757398 5.348726 12.572534 5.350180 32 H 2.099379 2.151779 6.388378 9.748150 1.080648 33 H 3.230186 2.150226 6.131346 12.296031 3.149486 34 H 3.196842 4.953856 1.989097 8.185384 4.315640 35 H 5.108312 6.105180 3.321276 10.944460 6.143881 36 H 6.963881 8.968272 3.350659 7.705474 8.270264 37 H 6.962646 9.159911 4.068342 5.637023 8.184465 38 H 8.148829 10.386776 5.836383 3.486446 9.215161 39 H 6.656562 8.724298 4.893688 3.488568 7.530116 40 H 5.151360 7.234444 2.520582 5.648859 6.243807 41 H 4.115243 4.381575 4.989539 10.819220 4.448709 42 H 7.014202 6.012406 8.301159 14.995920 6.952493 43 H 6.635117 5.943191 7.431671 14.705200 6.862547 44 H 3.262831 3.973285 4.035718 10.906551 4.128596 45 H 2.517041 4.195413 2.730785 9.136779 3.752600 46 H 5.578993 6.864230 2.969678 9.615393 6.578055 47 H 6.621085 7.852121 3.465573 10.532040 7.696646 48 H 6.030034 6.830247 4.170477 11.310925 6.892786 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337450 1.550170 0.000000 14 C 4.755682 2.547985 1.560059 0.000000 15 C 5.825999 3.914212 2.550751 1.534577 0.000000 16 C 5.433960 2.956613 2.519086 1.506594 2.483368 17 C 7.215289 4.762305 4.811554 3.914158 4.678272 18 C 6.676627 4.354649 4.269940 3.670101 4.345211 19 C 10.405486 8.932858 8.939950 8.923902 9.256576 20 C 7.401359 5.332690 5.288850 4.937123 5.476661 21 C 8.389594 6.364591 6.525115 6.143606 6.766531 22 C 9.275355 7.444714 7.595368 7.343218 7.880850 23 C 9.276388 7.635782 7.630918 7.538010 7.919861 24 C 8.393896 6.804096 6.610710 6.600954 6.860513 25 C 7.410546 5.606963 5.353558 5.237970 5.549788 26 C 3.204843 2.506216 1.524008 2.531158 3.007445 27 C 3.585781 3.567371 2.536667 3.624138 3.676922 28 C 4.216064 4.697442 3.806866 4.769541 4.686277 29 C 4.522011 5.053059 4.347782 5.121565 5.140120 30 C 4.220702 4.367318 3.843092 4.414620 4.682506 31 C 3.565553 3.090522 2.553928 3.112108 3.645290 32 H 3.131690 4.459109 5.181265 6.615916 7.564972 33 H 1.081526 2.858230 3.533794 4.812067 5.838692 34 H 4.330554 2.639189 1.931183 2.516928 3.080903 35 H 4.882058 2.764149 2.165461 1.093078 2.160176 36 H 8.138591 5.719233 5.869592 4.950120 5.679294 37 H 8.625047 6.510586 6.806984 6.303873 7.043739 38 H 10.114041 8.304090 8.555265 8.274768 8.862247 39 H 8.648621 7.269358 6.960587 7.081616 7.203328 40 H 6.857425 5.126952 4.641903 4.613482 4.772134 41 H 3.893023 3.818177 2.738816 3.875533 3.820466 42 H 5.345600 6.097972 5.430693 6.173529 6.109564 43 H 4.877133 5.043948 4.688095 5.085036 5.399725 44 H 2.739813 1.091309 2.188556 2.812826 4.236296 45 H 3.312782 1.091497 2.178737 2.764244 4.187535 46 H 5.995615 4.196729 2.768767 2.164384 1.091919 47 H 6.786050 4.711301 3.502286 2.170087 1.092080 48 H 5.787711 4.240021 2.811286 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737537 6.609163 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715906 3.024818 2.502026 3.721409 1.400894 22 C 5.973022 4.402657 3.774264 2.455102 2.421011 23 C 6.315639 5.195994 4.264347 1.438329 2.790114 24 C 5.539663 4.938893 3.764966 2.455422 2.420930 25 C 4.155423 3.758402 2.487088 3.722705 1.400266 26 C 3.861098 6.236585 5.760363 10.324586 6.780056 27 C 4.887742 7.254512 6.588927 10.604577 7.422732 28 C 6.137823 8.539379 7.938890 11.952573 8.804184 29 C 6.574855 8.973962 8.562235 12.974729 9.576884 30 C 5.853880 8.177505 7.947016 12.754517 9.093683 31 C 4.505687 6.812049 6.585291 11.493604 7.752664 32 H 6.794394 8.027920 7.129954 8.996395 7.234703 33 H 5.689546 7.596752 7.198250 11.304593 8.074369 34 H 2.498512 4.254642 3.238597 7.131606 3.837379 35 H 2.120639 4.258131 4.328279 9.804371 5.703436 36 H 3.489110 1.079825 2.209507 6.601056 2.936011 37 H 4.817913 2.735736 2.724553 4.588809 2.160536 38 H 6.862121 5.069349 4.649797 2.672808 3.405717 39 H 6.185192 5.879157 4.636419 2.673509 3.405666 40 H 3.775453 4.026351 2.685158 4.598349 2.150295 41 H 4.926457 7.183799 6.342026 9.873595 6.990620 42 H 7.640132 10.040749 9.640469 14.000257 10.650484 43 H 6.487056 8.716796 8.629860 13.627477 9.850508 44 H 3.345126 5.071566 4.942255 9.817343 6.063213 45 H 2.569444 3.921469 3.503309 8.052658 4.427172 46 H 2.756641 4.792200 4.175591 8.556158 5.070452 47 H 2.695587 4.495181 4.396656 9.427687 5.582076 48 H 3.437607 5.711947 5.400002 10.231261 6.522201 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428474 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039697 9.088890 9.052711 7.960444 6.744958 27 C 8.742982 9.662095 9.429789 8.224141 7.130915 28 C 10.124844 11.048126 10.798518 9.574728 8.501733 29 C 10.856417 11.878738 11.758057 10.592750 9.439706 30 C 10.305043 11.424548 11.465021 10.395857 9.157462 31 C 8.941640 10.082126 10.177893 9.157430 7.889931 32 H 8.031663 8.485567 8.196342 7.411147 6.896053 33 H 9.086046 10.059219 10.122949 9.227797 8.162455 34 H 5.161037 6.046579 5.877830 4.761858 3.580761 35 H 6.797577 8.069322 8.395013 7.546213 6.170061 36 H 2.925184 4.245389 5.260724 5.278618 4.282391 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875633 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332248 9.136733 8.770685 7.509938 6.517898 42 H 11.935840 12.948633 12.801986 11.617393 10.484466 43 H 11.011479 12.183017 12.309359 11.289495 10.019135 44 H 7.008716 8.169517 8.490016 7.733574 6.498931 45 H 5.361572 6.453527 6.740579 6.028577 4.845800 46 H 6.427430 7.413060 7.282437 6.126857 4.895370 47 H 6.781936 7.935312 8.076674 7.110711 5.798489 48 H 7.826855 8.927778 8.917599 7.806797 6.524819 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540762 5.471669 6.257562 7.030353 7.084583 33 H 3.038484 3.522522 3.890531 3.874903 3.430504 34 H 3.200153 3.616441 5.002471 5.883955 5.639437 35 H 2.741853 4.021309 4.968899 5.020345 4.064575 36 H 7.287548 8.328408 9.606748 10.007809 9.164819 37 H 8.326330 9.168255 10.531915 11.147205 10.472159 38 H 10.062373 10.680525 12.066676 12.865773 12.364962 39 H 8.198383 8.280115 9.582935 10.695533 10.638761 40 H 5.936248 6.206523 7.557954 8.548038 8.358901 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874755 3.381178 2.166664 1.083613 44 H 2.743356 3.986072 4.912565 4.963866 4.030673 45 H 3.457080 4.471202 5.688122 6.112648 5.416165 46 H 3.348596 3.696519 4.803839 5.520228 5.293095 47 H 4.008415 4.732347 5.658978 5.992657 5.437893 48 H 2.668313 3.178568 3.940603 4.284062 3.914598 31 32 33 34 35 31 C 0.000000 32 H 6.387110 0.000000 33 H 2.975616 4.164453 0.000000 34 H 4.435081 4.943902 4.908534 0.000000 35 H 2.795157 7.125467 4.727478 3.521262 0.000000 36 H 7.803598 8.848421 8.522567 5.294945 5.201030 37 H 9.090477 8.495965 9.251877 5.689613 6.804101 38 H 11.009091 9.252740 10.899734 7.070260 8.938490 39 H 9.472665 7.447862 9.512718 5.041713 8.089528 40 H 7.147448 6.504793 7.574883 2.790664 5.628689 41 H 3.371744 5.127953 4.106737 3.184374 4.515702 42 H 3.388299 7.790167 4.636828 6.936790 6.027323 43 H 2.134360 7.878986 3.949432 6.557289 4.532514 44 H 2.796472 5.164341 2.700427 3.627724 2.583756 45 H 4.097985 4.600118 3.801252 2.521763 3.093846 46 H 4.290354 7.312743 6.170763 2.632710 3.062786 47 H 4.443582 8.541668 6.760772 3.904564 2.515627 48 H 3.114257 7.776421 5.645519 3.731969 2.484139 36 37 38 39 40 36 H 0.000000 37 H 2.306180 0.000000 38 H 4.709969 2.464869 0.000000 39 H 6.292948 4.959580 4.301173 0.000000 40 H 4.751898 4.297531 4.959421 2.479880 0.000000 41 H 8.260564 8.870294 10.178172 7.461136 5.545975 42 H 11.070022 12.230306 13.939948 11.681322 9.573519 43 H 9.652072 11.092724 13.090097 11.586784 9.265029 44 H 5.958066 7.007006 8.971800 8.262560 6.071552 45 H 4.827713 5.469941 7.274731 6.601216 4.537721 46 H 5.805240 6.863076 8.440599 6.354971 4.010079 47 H 5.388743 6.970704 8.869175 7.527302 5.132169 48 H 6.710778 8.106394 9.919724 8.072612 5.681685 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479966 5.961036 4.502696 0.000000 45 H 4.552118 7.167961 6.064813 1.778415 0.000000 46 H 3.525004 6.483663 6.129864 4.755635 4.375155 47 H 4.897465 6.913620 6.022618 4.918733 4.847411 48 H 3.518083 5.187039 4.626093 4.443802 4.750878 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361364 0.0722605 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9199142328 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3525 3316. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 216. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2254 854. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000094 -0.000003372 -0.000001542 2 9 -0.000001036 -0.000001423 -0.000000311 3 9 0.000001354 0.000003439 0.000001123 4 8 0.000000530 0.000000968 0.000000310 5 7 -0.000002349 0.000000882 0.000001070 6 7 -0.000002304 0.000001532 0.000001484 7 7 -0.000003317 0.000002495 0.000002188 8 7 0.000000663 -0.000001101 -0.000000696 9 7 0.000001245 0.000001182 0.000000185 10 6 -0.000002915 0.000002572 0.000002009 11 6 -0.000002784 0.000001395 0.000001488 12 6 -0.000001547 -0.000000332 0.000000337 13 6 -0.000000088 0.000000024 0.000000073 14 6 0.000000700 -0.000001182 -0.000000732 15 6 0.000002145 -0.000000929 -0.000001081 16 6 0.000000385 -0.000001740 -0.000000941 17 6 0.000000066 -0.000003036 -0.000001389 18 6 0.000000439 -0.000001758 -0.000000957 19 6 0.000000923 0.000000819 -0.000000173 20 6 0.000000566 -0.000001125 -0.000000680 21 6 0.000000071 -0.000001746 -0.000000779 22 6 0.000000361 -0.000001188 -0.000000627 23 6 0.000000965 0.000000040 -0.000000159 24 6 0.000001379 0.000000692 -0.000000049 25 6 0.000001340 0.000000049 -0.000000355 26 6 0.000000084 0.000000533 0.000000192 27 6 0.000000695 0.000001771 0.000000587 28 6 0.000000751 0.000002230 0.000000766 29 6 0.000000268 0.000001493 0.000000579 30 6 -0.000000333 0.000000233 0.000000205 31 6 -0.000000422 -0.000000224 0.000000032 32 1 -0.000003198 0.000003305 0.000002495 33 1 -0.000002833 0.000001004 0.000001356 34 1 0.000000570 0.000000659 0.000000091 35 1 0.000000191 -0.000001947 -0.000000939 36 1 -0.000000073 -0.000003837 -0.000001685 37 1 -0.000000485 -0.000002679 -0.000001069 38 1 -0.000000179 -0.000001613 -0.000000704 39 1 0.000001937 0.000001661 0.000000134 40 1 0.000001651 0.000000575 -0.000000271 41 1 0.000001071 0.000002397 0.000000742 42 1 0.000000354 0.000001880 0.000000741 43 1 -0.000000762 -0.000000387 0.000000067 44 1 -0.000002082 -0.000001003 0.000000186 45 1 -0.000001715 -0.000000657 0.000000236 46 1 0.000002634 -0.000000164 -0.000000898 47 1 0.000002670 -0.000001780 -0.000001638 48 1 0.000002324 -0.000000609 -0.000001004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003837 RMS 0.000001441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000265 RMS 0.000000055 Search for a local minimum. Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 34 DE= -3.87D-11 DEPred=-7.99D-12 R= 4.84D+00 Trust test= 4.84D+00 RLast= 3.21D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00152 0.00274 0.00318 0.00394 0.00690 Eigenvalues --- 0.00870 0.00992 0.01281 0.01297 0.01632 Eigenvalues --- 0.01707 0.01798 0.01871 0.02088 0.02101 Eigenvalues --- 0.02150 0.02159 0.02187 0.02194 0.02201 Eigenvalues --- 0.02209 0.02212 0.02223 0.02232 0.02238 Eigenvalues --- 0.02249 0.02264 0.02270 0.02291 0.02399 Eigenvalues --- 0.02422 0.02489 0.02920 0.03689 0.04544 Eigenvalues --- 0.04785 0.05128 0.05416 0.05526 0.05595 Eigenvalues --- 0.05663 0.05966 0.06666 0.06877 0.07253 Eigenvalues --- 0.07600 0.08444 0.08561 0.09459 0.12671 Eigenvalues --- 0.15407 0.15533 0.15807 0.15945 0.15980 Eigenvalues --- 0.15999 0.16001 0.16001 0.16004 0.16007 Eigenvalues --- 0.16015 0.16055 0.16165 0.17165 0.17227 Eigenvalues --- 0.18946 0.19400 0.20941 0.22025 0.22112 Eigenvalues --- 0.22855 0.22916 0.23268 0.23588 0.24028 Eigenvalues --- 0.24509 0.24649 0.24832 0.24920 0.25002 Eigenvalues --- 0.25014 0.25144 0.25661 0.25950 0.26666 Eigenvalues --- 0.28129 0.29412 0.29533 0.30603 0.31374 Eigenvalues --- 0.33159 0.34120 0.34460 0.34561 0.34633 Eigenvalues --- 0.34699 0.34890 0.34957 0.35324 0.35431 Eigenvalues --- 0.35492 0.35537 0.35544 0.35582 0.35598 Eigenvalues --- 0.35638 0.35797 0.36081 0.36390 0.37346 Eigenvalues --- 0.38583 0.39163 0.39963 0.42136 0.42547 Eigenvalues --- 0.43123 0.43686 0.45820 0.46079 0.46531 Eigenvalues --- 0.46803 0.46969 0.47343 0.47414 0.47745 Eigenvalues --- 0.48066 0.49463 0.50421 0.51456 0.52326 Eigenvalues --- 0.53090 0.53722 0.54106 0.56146 0.60147 Eigenvalues --- 0.64983 0.68161 1.30009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-7.99230467D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.52255475D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005089 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 -0.00000 0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 0.00000 0.00000 0.00000 0.00000 3.24509 R3 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R4 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 0.00000 0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 -0.00000 0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 0.00000 0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 -0.00000 0.00000 0.00000 0.00000 2.54279 R9 2.73856 -0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R11 2.56916 -0.00000 0.00000 0.00000 0.00000 2.56916 R12 2.49454 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 0.00000 0.00000 0.00000 0.00000 2.45928 R14 2.61010 -0.00000 0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 0.00000 0.00000 -0.00000 -0.00000 2.18792 R16 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 R17 2.04379 -0.00000 0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 0.00000 0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.94809 -0.00000 0.00000 0.00000 0.00000 2.94809 R22 2.87996 0.00000 0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 0.00000 0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 -0.00000 0.00000 -0.00000 -0.00000 2.84705 R25 2.06562 -0.00000 0.00000 -0.00000 -0.00000 2.06562 R26 2.06343 0.00000 0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 -0.00000 0.00000 0.00000 0.00000 2.06373 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58320 0.00000 0.00000 0.00000 0.00000 2.58320 R30 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R31 2.78605 0.00000 0.00000 0.00000 0.00000 2.78605 R32 2.71805 -0.00000 0.00000 -0.00000 -0.00000 2.71805 R33 2.64731 0.00000 0.00000 -0.00000 -0.00000 2.64731 R34 2.64612 0.00000 0.00000 -0.00000 -0.00000 2.64612 R35 2.61895 -0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R37 2.64540 -0.00000 0.00000 -0.00000 -0.00000 2.64540 R38 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 R39 2.64358 -0.00000 0.00000 0.00000 0.00000 2.64358 R40 2.62105 -0.00000 0.00000 -0.00000 -0.00000 2.62105 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63477 -0.00000 0.00000 0.00000 0.00000 2.63477 R44 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R45 2.62003 0.00000 0.00000 -0.00000 -0.00000 2.62003 R46 2.04525 -0.00000 0.00000 0.00000 0.00000 2.04525 R47 2.61831 -0.00000 0.00000 0.00000 0.00000 2.61831 R48 2.62919 0.00000 0.00000 -0.00000 -0.00000 2.62919 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61669 0.00000 0.00000 0.00000 0.00000 2.61670 R51 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 A1 1.56220 0.00000 0.00000 0.00000 0.00000 1.56220 A2 1.87019 0.00000 0.00000 0.00000 0.00000 1.87019 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11010 0.00000 0.00000 0.00000 0.00000 2.11010 A5 2.25696 -0.00000 0.00000 -0.00000 -0.00000 2.25696 A6 1.79034 -0.00000 0.00000 0.00000 0.00000 1.79034 A7 1.78701 0.00000 0.00000 -0.00000 -0.00000 1.78701 A8 1.95474 -0.00000 0.00000 -0.00000 -0.00000 1.95473 A9 2.00678 -0.00000 0.00000 -0.00000 -0.00000 2.00678 A10 2.12408 -0.00000 0.00000 0.00000 0.00000 2.12408 A11 2.15231 0.00000 0.00000 -0.00000 -0.00000 2.15231 A12 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.14307 0.00000 0.00000 -0.00000 -0.00000 2.14307 A14 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94488 0.00000 0.00000 0.00000 0.00000 1.94488 A16 1.90357 -0.00000 0.00000 -0.00000 -0.00000 1.90357 A17 1.85871 -0.00000 0.00000 0.00000 0.00000 1.85871 A18 1.93203 -0.00000 0.00000 -0.00000 -0.00000 1.93203 A19 1.91832 -0.00000 0.00000 0.00000 0.00000 1.91832 A20 1.90455 0.00000 0.00000 -0.00000 -0.00000 1.90455 A21 1.91323 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000314 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-3.551315D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963036 7.943690 6.660949 2 9 0 -2.017634 10.800359 2.891122 3 9 0 2.343943 9.541049 -0.062667 4 8 0 1.107477 8.410684 4.434448 5 7 0 1.136130 11.165392 5.059628 6 7 0 2.178836 10.894614 5.869981 7 7 0 2.712374 12.542424 4.419276 8 7 0 -0.481837 7.355683 6.489839 9 7 0 3.710778 4.229970 12.044736 10 6 0 3.096902 11.744561 5.450731 11 6 0 1.473308 12.143716 4.199513 12 6 0 -0.086407 10.390978 5.135924 13 6 0 -0.045352 9.171869 4.179309 14 6 0 -1.329314 8.305105 4.363561 15 6 0 -1.300508 7.076303 3.444789 16 6 0 -1.461609 7.858343 5.796295 17 6 0 -2.194830 7.254310 8.033349 18 6 0 -0.875552 7.013313 7.768705 19 6 0 2.937347 4.702937 11.324592 20 6 0 0.107873 6.426480 8.697200 21 6 0 -0.142368 6.376833 10.074668 22 6 0 0.779909 5.809696 10.939797 23 6 0 1.975694 5.289812 10.430394 24 6 0 2.242042 5.342041 9.058054 25 6 0 1.310261 5.908255 8.200760 26 6 0 0.057532 9.665801 2.741239 27 6 0 1.171742 9.358338 1.961520 28 6 0 1.260279 9.850209 0.668267 29 6 0 0.278760 10.647974 0.102635 30 6 0 -0.837668 10.960964 0.871632 31 6 0 -0.925920 10.468043 2.162609 32 1 0 4.074851 11.795223 5.907731 33 1 0 0.791911 12.527191 3.452290 34 1 0 0.984181 7.984370 5.301530 35 1 0 -2.195663 8.924055 4.116256 36 1 0 -2.751479 7.048930 8.935559 37 1 0 -1.056030 6.799318 10.478838 38 1 0 0.585284 5.774334 12.005627 39 1 0 3.171083 4.938309 8.671742 40 1 0 1.505817 5.946495 7.135428 41 1 0 1.964105 8.743485 2.368319 42 1 0 0.391098 11.011744 -0.911545 43 1 0 -1.638650 11.580985 0.486641 44 1 0 -0.933333 11.037675 4.900441 45 1 0 -0.173316 10.049985 6.169141 46 1 0 -0.411183 6.478178 3.653678 47 1 0 -2.187117 6.460149 3.608851 48 1 0 -1.280074 7.382837 2.396576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823478 0.000000 3 F 8.713357 5.416095 0.000000 4 O 4.663096 4.225958 4.799023 0.000000 5 N 5.454058 3.844723 5.507741 2.824905 0.000000 6 N 5.981006 5.147121 6.087341 3.062430 1.348047 7 N 7.640925 5.267164 5.406645 4.432517 2.188793 8 N 2.555657 5.212987 7.462989 2.804207 4.379178 9 N 9.344339 12.640149 13.291539 9.064878 10.174508 10 C 7.254935 5.796688 5.984979 4.013151 2.081592 11 C 6.586352 3.962723 5.069325 3.758265 1.345588 12 C 4.073071 2.989376 5.801236 2.416401 1.449184 13 C 4.022417 2.863791 4.882559 1.404818 2.478910 14 C 2.842122 2.977945 5.883185 2.440107 3.839813 15 C 3.722908 3.832676 5.626655 2.925473 5.026486 16 C 1.734703 4.171889 7.186179 2.959714 4.269367 17 C 1.717227 6.248869 9.559033 5.019414 5.935897 18 C 2.539747 6.279879 8.836571 4.123386 5.350301 19 C 8.189418 11.526223 12.386651 8.035539 9.179187 20 C 3.984812 7.573582 9.562208 4.807008 6.061891 21 C 4.697307 8.642196 10.906859 6.124601 7.050920 22 C 6.072241 9.874924 11.722773 7.013700 7.961580 23 C 6.755949 10.156447 11.327531 6.815058 8.004526 24 C 6.293451 9.271954 10.041395 5.664057 7.149956 25 C 4.977457 7.949831 9.085699 4.526409 6.126542 26 C 5.239621 2.369810 3.620101 2.354710 2.964300 27 C 6.417340 3.621561 2.346225 2.649067 3.586779 28 C 7.575185 4.072907 1.343195 4.034811 4.585757 29 C 7.799608 3.615564 2.348954 4.945386 5.057132 30 C 6.865662 2.344451 3.607177 4.793869 4.634327 31 C 5.545923 1.353885 4.062410 3.678136 3.623681 32 H 8.058132 6.870812 6.612337 4.736135 3.122827 33 H 6.738219 3.345205 4.866290 4.243802 2.134601 34 H 4.174949 4.769775 5.748636 0.974051 3.193823 35 H 2.832920 2.247925 6.200976 3.357905 4.124850 36 H 2.453406 7.151711 10.636825 6.083248 6.861603 37 H 4.418432 8.631712 11.410532 6.619057 7.296301 38 H 6.772168 10.728947 12.764198 8.034038 8.809872 39 H 7.120606 9.731495 9.907537 5.854102 7.480973 40 H 4.917781 7.347710 8.089242 3.677797 5.628721 41 H 6.583544 4.512017 2.586519 2.261295 3.714070 42 H 8.832091 4.506323 2.587884 5.988185 6.019435 43 H 7.287385 2.556273 4.508229 5.759966 5.365103 44 H 4.097783 2.295515 6.132934 3.359039 2.079503 45 H 3.529999 3.835359 6.740255 2.708671 2.046900 46 H 4.207536 4.673695 5.548253 2.578857 5.132333 47 H 3.481127 4.402417 6.595642 3.916701 5.940373 48 H 4.618635 3.531009 4.882546 3.302997 5.218966 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470732 6.433700 0.000000 9 N 9.213681 11.324370 7.629218 0.000000 10 C 1.319479 1.359539 5.757548 10.016328 0.000000 11 C 2.201929 1.320056 5.656275 11.365790 2.088283 12 C 2.433889 3.602149 3.347008 10.005414 3.473434 13 C 3.282261 4.361568 2.971128 10.019771 4.255469 14 C 4.613240 5.856042 2.478039 10.050358 5.709920 15 C 5.706742 6.850644 3.165535 10.352473 6.719647 16 C 4.741014 6.423312 1.301393 8.886039 6.000177 17 C 6.087769 8.068849 2.308039 7.753325 7.405045 18 C 5.291402 7.393440 1.381204 6.860456 6.598340 19 C 8.286434 10.449477 6.488660 1.157800 9.171269 20 C 5.678581 7.904988 2.466499 5.386240 6.910560 21 C 6.593764 8.840109 3.731539 4.830830 7.790132 22 C 7.315492 9.569809 4.876904 3.508051 8.409573 23 C 7.228585 9.448631 5.082839 2.596128 8.229091 24 C 6.403037 8.578170 4.250882 3.509153 7.398367 25 C 5.572318 7.763874 2.869479 4.832729 6.694566 26 C 3.974788 4.258985 4.436166 11.377588 4.571691 27 C 4.318617 4.307263 5.220214 11.593883 4.644878 28 C 5.384455 4.840111 6.568739 12.923470 5.462025 29 C 6.077286 5.305168 7.225930 13.985110 6.143823 30 C 5.838425 5.262090 6.684977 13.814228 6.087940 31 C 4.854491 4.757393 5.348730 12.572547 5.350172 32 H 2.099379 2.151779 6.388409 9.748252 1.080648 33 H 3.230186 2.150226 6.131365 12.296089 3.149486 34 H 3.196852 4.953876 1.989104 8.185394 4.315656 35 H 5.108317 6.105181 3.321278 10.944463 6.143884 36 H 6.963839 8.968220 3.350659 7.705470 8.270219 37 H 6.962569 9.159827 4.068335 5.637024 8.184383 38 H 8.148793 10.386736 5.836379 3.486445 9.215123 39 H 6.656725 8.724474 4.893692 3.488568 7.530304 40 H 5.151524 7.234607 2.520588 5.648860 6.243983 41 H 4.115228 4.381583 4.989544 10.819229 4.448702 42 H 7.014188 6.012401 8.301162 14.995932 6.952479 43 H 6.635108 5.943181 7.431674 14.705215 6.862536 44 H 3.262832 3.973282 4.035728 10.906584 4.128595 45 H 2.517045 4.195413 2.730805 9.136814 3.752602 46 H 5.578988 6.864242 2.969649 9.615345 6.578058 47 H 6.621083 7.852125 3.465553 10.532000 7.696648 48 H 6.030023 6.830249 4.170458 11.310886 6.892780 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337456 1.550170 0.000000 14 C 4.755685 2.547986 1.560060 0.000000 15 C 5.826005 3.914211 2.550752 1.534577 0.000000 16 C 5.433956 2.956605 2.519083 1.506594 2.483369 17 C 7.215250 4.762268 4.811540 3.914158 4.678288 18 C 6.676624 4.354641 4.269937 3.670099 4.345205 19 C 10.405545 8.932889 8.939962 8.923898 9.256543 20 C 7.401378 5.332698 5.288854 4.937121 5.476644 21 C 8.389565 6.364564 6.525098 6.143600 6.766524 22 C 9.275346 7.444701 7.595358 7.343212 7.880836 23 C 9.276437 7.635808 7.630928 7.538006 7.919832 24 C 8.393996 6.804156 6.610742 6.600954 6.860472 25 C 7.410637 5.607022 5.353591 5.237971 5.549749 26 C 3.204847 2.506216 1.524007 2.531159 3.007450 27 C 3.585789 3.567370 2.536667 3.624139 3.676927 28 C 4.216070 4.697441 3.806866 4.769542 4.686284 29 C 4.522013 5.053058 4.347782 5.121565 5.140128 30 C 4.220700 4.367318 3.843092 4.414620 4.682515 31 C 3.565551 3.090522 2.553927 3.112108 3.645298 32 H 3.131690 4.459109 5.181264 6.615919 7.564970 33 H 1.081526 2.858229 3.533801 4.812071 5.838703 34 H 4.330572 2.639195 1.931185 2.516926 3.080889 35 H 4.882059 2.764154 2.165462 1.093078 2.160175 36 H 8.138538 5.719188 5.869575 4.950120 5.679315 37 H 8.624968 6.510523 6.806948 6.303863 7.043745 38 H 10.114002 8.304058 8.555244 8.274760 8.862239 39 H 8.648767 7.269446 6.960635 7.081618 7.203276 40 H 6.857566 5.127048 4.641961 4.613486 4.772080 41 H 3.893035 3.818176 2.738816 3.875535 3.820468 42 H 5.345601 6.097971 5.430693 6.173529 6.109573 43 H 4.877127 5.043948 4.688095 5.085035 5.399735 44 H 2.739809 1.091309 2.188556 2.812825 4.236297 45 H 3.312781 1.091497 2.178737 2.764247 4.187534 46 H 5.995628 4.196729 2.768770 2.164384 1.091919 47 H 6.786054 4.711300 3.502286 2.170086 1.092080 48 H 5.787717 4.240021 2.811282 2.173023 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737536 6.609162 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228441 0.000000 21 C 4.715903 3.024822 2.502026 3.721409 1.400894 22 C 5.973019 4.402660 3.774264 2.455102 2.421011 23 C 6.315637 5.195993 4.264347 1.438328 2.790113 24 C 5.539664 4.938889 3.764966 2.455422 2.420930 25 C 4.155425 3.758397 2.487087 3.722704 1.400266 26 C 3.861096 6.236574 5.760360 10.324597 6.780059 27 C 4.887743 7.254506 6.588927 10.604586 7.422735 28 C 6.137823 8.539373 7.938889 11.952582 8.804187 29 C 6.574853 8.973953 8.562233 12.974740 9.576887 30 C 5.853876 8.177491 7.947012 12.754529 9.093685 31 C 4.505682 6.812033 6.585287 11.493616 7.752666 32 H 6.794397 8.027891 7.129963 8.996489 7.234739 33 H 5.689539 7.596709 7.198244 11.304645 8.074383 34 H 2.498512 4.254637 3.238597 7.131615 3.837383 35 H 2.120639 4.258129 4.328280 9.804373 5.703438 36 H 3.489110 1.079825 2.209506 6.601053 2.936009 37 H 4.817908 2.735745 2.724553 4.588810 2.160535 38 H 6.862118 5.069354 4.649798 2.672808 3.405716 39 H 6.185194 5.879152 4.636419 2.673508 3.405666 40 H 3.775455 4.026342 2.685156 4.598349 2.150295 41 H 4.926460 7.183797 6.342027 9.873604 6.990625 42 H 7.640130 10.040740 9.640467 14.000268 10.650486 43 H 6.487051 8.716780 8.629855 13.627490 9.850509 44 H 3.345114 5.071522 4.942243 9.817372 6.063218 45 H 2.569437 3.921427 3.503300 8.052690 4.427181 46 H 2.756639 4.792212 4.175578 8.556112 5.070424 47 H 2.695592 4.495212 4.396655 9.427650 5.582061 48 H 3.437608 5.711961 5.399995 10.231225 6.522183 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428475 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039680 9.088879 9.052720 7.960474 6.744987 27 C 8.742965 9.662083 9.429798 8.224171 7.130946 28 C 10.124828 11.048113 10.798526 9.574757 8.501761 29 C 10.856401 11.878727 11.758065 10.592778 9.439733 30 C 10.305027 11.424537 11.465030 10.395885 9.157488 31 C 8.941624 10.082116 10.177903 9.157458 7.889958 32 H 8.031640 8.485567 8.196420 7.411294 6.896182 33 H 9.086015 10.059207 10.122991 9.227885 8.162535 34 H 5.161021 6.046568 5.877839 4.761889 3.580798 35 H 6.797576 8.069322 8.395015 7.546219 6.170067 36 H 2.925191 4.245394 5.260721 5.278610 4.282382 37 H 1.084724 2.136002 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156237 3.408799 3.875634 39 H 3.875115 3.408974 2.155312 1.084138 2.150647 40 H 3.397181 3.875420 3.392465 2.145666 1.083807 41 H 8.332231 9.136720 8.770692 7.509968 6.517930 42 H 11.935823 12.948621 12.801994 11.617420 10.484492 43 H 11.011463 12.183007 12.309369 11.289522 10.019160 44 H 7.008688 8.169503 8.490039 7.733628 6.498982 45 H 5.361543 6.453514 6.740606 6.028641 4.845864 46 H 6.427414 7.413035 7.282395 6.126801 4.895318 47 H 6.781942 7.935307 8.076642 7.110656 5.798437 48 H 7.826846 8.927761 8.917567 7.806756 6.524781 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540754 5.471657 6.257546 7.030337 7.084570 33 H 3.038496 3.522541 3.890551 3.874916 3.430509 34 H 3.200153 3.616440 5.002470 5.883954 5.639437 35 H 2.741851 4.021307 4.968895 5.020341 4.064570 36 H 7.287534 8.328400 9.606741 10.007798 9.164802 37 H 8.326295 9.168221 10.531881 11.147171 10.472124 38 H 10.062352 10.680501 12.066652 12.865751 12.364941 39 H 8.198430 8.280164 9.582982 10.695579 10.638805 40 H 5.936300 6.206578 7.558005 8.548085 8.358945 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166664 1.083613 44 H 2.743357 3.986073 4.912566 4.963868 4.030675 45 H 3.457080 4.471201 5.688121 6.112648 5.416166 46 H 3.348608 3.696535 4.803858 5.520247 5.293112 47 H 4.008417 4.732351 5.658982 5.992661 5.437896 48 H 2.668316 3.178566 3.940605 4.284070 3.914610 31 32 33 34 35 31 C 0.000000 32 H 6.387101 0.000000 33 H 2.975619 4.164453 0.000000 34 H 4.435081 4.943917 4.908552 0.000000 35 H 2.795153 7.125470 4.727477 3.521263 0.000000 36 H 7.803579 8.848379 8.522511 5.294938 5.201029 37 H 9.090442 8.495882 9.251799 5.689581 6.804096 38 H 11.009071 9.252703 10.899695 7.070240 8.938488 39 H 9.472708 7.448075 9.512848 5.041761 8.089536 40 H 7.147494 6.504982 7.575007 2.790738 5.628696 41 H 3.371744 5.127942 4.106758 3.184373 4.515701 42 H 3.388299 7.790148 4.636840 6.936790 6.027318 43 H 2.134360 7.878973 3.949431 6.557289 4.532509 44 H 2.796473 5.164341 2.700420 3.627728 2.583759 45 H 4.097986 4.600121 3.801249 2.521768 3.093856 46 H 4.290368 7.312743 6.170782 2.632692 3.062786 47 H 4.443585 8.541669 6.760778 3.904554 2.515624 48 H 3.114267 7.776411 5.645532 3.731950 2.484141 36 37 38 39 40 36 H 0.000000 37 H 2.306201 0.000000 38 H 4.709978 2.464871 0.000000 39 H 6.292937 4.959581 4.301173 0.000000 40 H 4.751884 4.297530 4.959422 2.479881 0.000000 41 H 8.260561 8.870260 10.178148 7.461186 5.546035 42 H 11.070011 12.230272 13.939925 11.681367 9.573564 43 H 9.652052 11.092690 13.090077 11.586827 9.265070 44 H 5.958013 7.006942 8.971768 8.262640 6.071634 45 H 4.827662 5.469873 7.274698 6.601306 4.537822 46 H 5.805257 6.863073 8.440580 6.354903 4.010007 47 H 5.388783 6.970733 8.869182 7.527229 5.132090 48 H 6.710799 8.106395 9.919712 8.072560 5.681635 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479966 5.961038 4.502698 0.000000 45 H 4.552115 7.167961 6.064814 1.778415 0.000000 46 H 3.525018 6.483683 6.129880 4.755636 4.375150 47 H 4.897467 6.913624 6.022621 4.918732 4.847412 48 H 3.518075 5.187047 4.626108 4.443806 4.750878 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361370 0.0722602 0.0650453 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9196896749 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000006 0.000021 -0.000024 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2036 1039. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2200 1154. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 A.U. after 5 cycles NFock= 5 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 0.000000006 -0.000003392 -0.000001485 2 9 -0.000001029 -0.000001424 -0.000000295 3 9 0.000001350 0.000003425 0.000001130 4 8 0.000000580 0.000000990 0.000000314 5 7 -0.000002384 0.000000995 0.000001132 6 7 -0.000002281 0.000001508 0.000001599 7 7 -0.000003290 0.000002469 0.000002150 8 7 0.000000635 -0.000000981 -0.000000699 9 7 0.000001235 0.000001207 0.000000175 10 6 -0.000002970 0.000002573 0.000001967 11 6 -0.000002811 0.000001298 0.000001398 12 6 -0.000001507 -0.000000234 0.000000332 13 6 -0.000000165 -0.000000134 0.000000069 14 6 0.000000794 -0.000001054 -0.000000744 15 6 0.000002040 -0.000000926 -0.000001114 16 6 0.000000560 -0.000001859 -0.000000906 17 6 0.000000144 -0.000003128 -0.000001397 18 6 0.000000406 -0.000001763 -0.000000850 19 6 0.000001115 0.000000685 0.000000005 20 6 0.000000546 -0.000001112 -0.000000777 21 6 0.000000064 -0.000001770 -0.000000781 22 6 0.000000054 -0.000001120 -0.000000580 23 6 0.000000984 0.000000046 -0.000000233 24 6 0.000001414 0.000000785 -0.000000244 25 6 0.000001288 0.000000107 -0.000000361 26 6 0.000000110 0.000000531 0.000000144 27 6 0.000000674 0.000001738 0.000000642 28 6 0.000000734 0.000002264 0.000000677 29 6 0.000000322 0.000001478 0.000000575 30 6 -0.000000351 0.000000236 0.000000278 31 6 -0.000000435 -0.000000208 -0.000000062 32 1 -0.000003193 0.000003289 0.000002509 33 1 -0.000002820 0.000001039 0.000001351 34 1 0.000000525 0.000000643 0.000000095 35 1 0.000000211 -0.000001896 -0.000000938 36 1 -0.000000121 -0.000003823 -0.000001701 37 1 -0.000000497 -0.000002755 -0.000001056 38 1 -0.000000205 -0.000001664 -0.000000668 39 1 0.000002003 0.000001695 0.000000130 40 1 0.000001716 0.000000606 -0.000000246 41 1 0.000001056 0.000002393 0.000000731 42 1 0.000000349 0.000001883 0.000000739 43 1 -0.000000762 -0.000000382 0.000000072 44 1 -0.000002094 -0.000001011 0.000000235 45 1 -0.000001696 -0.000000695 0.000000209 46 1 0.000002677 -0.000000159 -0.000000875 47 1 0.000002697 -0.000001775 -0.000001633 48 1 0.000002318 -0.000000615 -0.000001012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003823 RMS 0.000001444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000050 Search for a local minimum. Step number 35 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 DE= 3.41D-11 DEPred=-3.55D-11 R=-9.60D-01 Trust test=-9.60D-01 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00161 0.00268 0.00290 0.00325 0.00684 Eigenvalues --- 0.00865 0.00988 0.01274 0.01362 0.01629 Eigenvalues --- 0.01704 0.01798 0.01872 0.02086 0.02101 Eigenvalues --- 0.02150 0.02159 0.02187 0.02194 0.02204 Eigenvalues --- 0.02208 0.02212 0.02223 0.02232 0.02237 Eigenvalues --- 0.02252 0.02264 0.02270 0.02289 0.02394 Eigenvalues --- 0.02422 0.02489 0.02928 0.03756 0.04548 Eigenvalues --- 0.04803 0.05111 0.05426 0.05549 0.05566 Eigenvalues --- 0.05664 0.05988 0.06651 0.06860 0.07293 Eigenvalues --- 0.07612 0.08418 0.08586 0.09476 0.12715 Eigenvalues --- 0.15297 0.15472 0.15896 0.15954 0.15980 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16008 Eigenvalues --- 0.16016 0.16049 0.16184 0.17062 0.17216 Eigenvalues --- 0.18924 0.19802 0.20969 0.22017 0.22068 Eigenvalues --- 0.22680 0.22934 0.23317 0.23603 0.24021 Eigenvalues --- 0.24556 0.24627 0.24803 0.24889 0.25006 Eigenvalues --- 0.25030 0.25135 0.25794 0.25953 0.26508 Eigenvalues --- 0.28294 0.29395 0.29559 0.30604 0.31297 Eigenvalues --- 0.33185 0.34089 0.34377 0.34558 0.34636 Eigenvalues --- 0.34710 0.34936 0.34967 0.35331 0.35439 Eigenvalues --- 0.35494 0.35542 0.35545 0.35588 0.35596 Eigenvalues --- 0.35649 0.35802 0.36083 0.36377 0.37391 Eigenvalues --- 0.38599 0.39275 0.40115 0.42256 0.42548 Eigenvalues --- 0.43071 0.43678 0.45817 0.46080 0.46518 Eigenvalues --- 0.46828 0.46965 0.47338 0.47536 0.47772 Eigenvalues --- 0.48066 0.49588 0.50502 0.51400 0.52441 Eigenvalues --- 0.53002 0.53681 0.54135 0.56173 0.60195 Eigenvalues --- 0.64956 0.68234 1.30236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-5.63828447D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.56638 0.43362 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002129 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 0.00000 0.00000 3.27811 R2 3.24509 -0.00000 -0.00000 0.00000 -0.00000 3.24509 R3 2.55847 0.00000 -0.00000 0.00000 0.00000 2.55847 R4 2.53827 -0.00000 -0.00000 0.00000 -0.00000 2.53827 R5 2.65472 0.00000 0.00000 0.00000 0.00000 2.65472 R6 1.84069 -0.00000 0.00000 -0.00000 0.00000 1.84069 R7 2.54744 0.00000 0.00000 0.00000 0.00000 2.54744 R8 2.54279 0.00000 -0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 -0.00000 -0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 0.00000 -0.00000 0.00000 0.00000 2.49345 R11 2.56916 -0.00000 -0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 -0.00000 0.00000 -0.00000 0.00000 2.49454 R13 2.45928 -0.00000 -0.00000 -0.00000 -0.00000 2.45928 R14 2.61010 0.00000 0.00000 0.00000 0.00000 2.61010 R15 2.18792 0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R17 2.04379 -0.00000 0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 0.00000 0.00000 0.00000 0.00000 2.92940 R19 2.06227 -0.00000 -0.00000 0.00000 -0.00000 2.06227 R20 2.06263 -0.00000 -0.00000 0.00000 -0.00000 2.06263 R21 2.94809 -0.00000 -0.00000 -0.00000 -0.00000 2.94809 R22 2.87996 0.00000 0.00000 0.00000 0.00000 2.87996 R23 2.89993 0.00000 0.00000 0.00000 0.00000 2.89993 R24 2.84705 0.00000 0.00000 0.00000 0.00000 2.84705 R25 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 R26 2.06343 0.00000 0.00000 0.00000 0.00000 2.06343 R27 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R28 2.06416 0.00000 -0.00000 0.00000 -0.00000 2.06416 R29 2.58320 -0.00000 -0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 0.00000 -0.00000 0.00000 0.00000 2.04057 R31 2.78605 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00022 D98 -3.13421 -0.00000 0.00000 0.00000 0.00000 -3.13421 D99 3.13807 0.00000 0.00000 -0.00000 0.00000 3.13807 D100 0.00408 -0.00000 0.00000 -0.00000 -0.00000 0.00408 D101 -3.11013 -0.00000 0.00000 0.00000 0.00000 -3.11013 D102 0.02546 0.00000 0.00000 0.00000 0.00000 0.02546 D103 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D104 3.13583 0.00000 0.00000 0.00000 0.00000 3.13583 D105 -0.02050 0.00000 -0.00000 0.00000 -0.00000 -0.02050 D106 3.10838 -0.00000 -0.00000 -0.00000 -0.00000 3.10838 D107 -3.13041 -0.00000 -0.00000 0.00000 -0.00000 -3.13041 D108 -0.00154 -0.00000 -0.00000 -0.00000 -0.00000 -0.00154 D109 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D110 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D111 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D112 -3.13437 0.00000 0.00000 0.00000 0.00000 -3.13437 D113 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14079 D114 -0.00006 -0.00000 -0.00000 -0.00000 -0.00000 -0.00006 D115 -0.00135 -0.00000 -0.00000 -0.00000 -0.00000 -0.00135 D116 3.13938 -0.00000 -0.00000 -0.00000 -0.00000 3.13938 D117 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D118 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D119 -3.14066 -0.00000 -0.00000 0.00000 -0.00000 -3.14066 D120 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 D121 3.13044 -0.00000 0.00000 -0.00000 0.00000 3.13044 D122 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D123 -0.01003 -0.00000 0.00000 -0.00000 0.00000 -0.01003 D124 -3.13907 0.00000 0.00000 0.00000 0.00000 -3.13907 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 0.000021 0.000004 NO Predicted change in Energy=-1.929177D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963046 7.943666 6.660943 2 9 0 -2.017630 10.800369 2.891126 3 9 0 2.343935 9.541037 -0.062671 4 8 0 1.107472 8.410678 4.434447 5 7 0 1.136140 11.165385 5.059629 6 7 0 2.178844 10.894604 5.869984 7 7 0 2.712395 12.542403 4.419271 8 7 0 -0.481839 7.355692 6.489843 9 7 0 3.710788 4.229998 12.044741 10 6 0 3.096916 11.744541 5.450730 11 6 0 1.473326 12.143702 4.199508 12 6 0 -0.086401 10.390978 5.135926 13 6 0 -0.045354 9.171869 4.179310 14 6 0 -1.329319 8.305112 4.363564 15 6 0 -1.300525 7.076314 3.444787 16 6 0 -1.461613 7.858344 5.796297 17 6 0 -2.194838 7.254285 8.033342 18 6 0 -0.875556 7.013308 7.768704 19 6 0 2.937355 4.702959 11.324596 20 6 0 0.107872 6.426482 8.697200 21 6 0 -0.142383 6.376808 10.074665 22 6 0 0.779897 5.809677 10.939794 23 6 0 1.975699 5.289827 10.430397 24 6 0 2.242060 5.342083 9.058061 25 6 0 1.310276 5.908291 8.200765 26 6 0 0.057530 9.665801 2.741240 27 6 0 1.171737 9.358333 1.961518 28 6 0 1.260273 9.850203 0.668265 29 6 0 0.278759 10.647974 0.102635 30 6 0 -0.837667 10.960969 0.871635 31 6 0 -0.925919 10.468048 2.162611 32 1 0 4.074865 11.795198 5.907731 33 1 0 0.791932 12.527180 3.452284 34 1 0 0.984176 7.984367 5.301530 35 1 0 -2.195665 8.924069 4.116265 36 1 0 -2.751490 7.048893 8.935548 37 1 0 -1.056059 6.799266 10.478832 38 1 0 0.585260 5.774294 12.005622 39 1 0 3.171115 4.938378 8.671752 40 1 0 1.505844 5.946550 7.135436 41 1 0 1.964097 8.743475 2.368316 42 1 0 0.391096 11.011744 -0.911545 43 1 0 -1.638647 11.580994 0.486646 44 1 0 -0.933325 11.037680 4.900444 45 1 0 -0.173311 10.049985 6.169142 46 1 0 -0.411200 6.478186 3.653667 47 1 0 -2.187135 6.460162 3.608854 48 1 0 -1.280098 7.382851 2.396575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823493 0.000000 3 F 8.713359 5.416095 0.000000 4 O 4.663101 4.225958 4.799023 0.000000 5 N 5.454082 3.844724 5.507743 2.824905 0.000000 6 N 5.981027 5.147122 6.087347 3.062432 1.348047 7 N 7.640949 5.267166 5.406641 4.432511 2.188793 8 N 2.555657 5.212985 7.462987 2.804204 4.379170 9 N 9.344339 12.640143 13.291534 9.064873 10.174488 10 C 7.254957 5.796689 5.984982 4.013149 2.081592 11 C 6.586377 3.962724 5.069320 3.758260 1.345588 12 C 4.073095 2.989376 5.801236 2.416401 1.449184 13 C 4.022427 2.863792 4.882559 1.404818 2.478910 14 C 2.842122 2.977944 5.883185 2.440107 3.839812 15 C 3.722894 3.832671 5.626652 2.925475 5.026486 16 C 1.734703 4.171892 7.186178 2.959714 4.269370 17 C 1.717227 6.248880 9.559034 5.019417 5.935915 18 C 2.539747 6.279883 8.836570 4.123387 5.350304 19 C 8.189419 11.526218 12.386647 8.035535 9.179169 20 C 3.984812 7.573582 9.562206 4.807006 6.061887 21 C 4.697306 8.642203 10.906865 6.124609 7.050935 22 C 6.072240 9.874929 11.722778 7.013705 7.961587 23 C 6.755949 10.156444 11.327527 6.815053 8.004511 24 C 6.293452 9.271943 10.041382 5.664042 7.149921 25 C 4.977458 7.949821 9.085686 4.526393 6.126509 26 C 5.239629 2.369810 3.620101 2.354711 2.964301 27 C 6.417345 3.621561 2.346225 2.649067 3.586781 28 C 7.575190 4.072907 1.343195 4.034811 4.585759 29 C 7.799614 3.615565 2.348954 4.945387 5.057134 30 C 6.865672 2.344451 3.607177 4.793869 4.634328 31 C 5.545934 1.353885 4.062410 3.678136 3.623682 32 H 8.058152 6.870813 6.612342 4.736133 3.122827 33 H 6.738246 3.345207 4.866279 4.243795 2.134601 34 H 4.174952 4.769775 5.748636 0.974052 3.193820 35 H 2.832923 2.247924 6.200978 3.357905 4.124847 36 H 2.453406 7.151724 10.636827 6.083252 6.861627 37 H 4.418430 8.631728 11.410546 6.619071 7.296334 38 H 6.772167 10.728956 12.764207 8.034048 8.809890 39 H 7.120607 9.731477 9.907515 5.854080 7.480921 40 H 4.917784 7.347692 8.089219 3.677766 5.628667 41 H 6.583546 4.512016 2.586519 2.261295 3.714072 42 H 8.832098 4.506323 2.587884 5.988186 6.019436 43 H 7.287396 2.556273 4.508229 5.759966 5.365104 44 H 4.097810 2.295515 6.132934 3.359039 2.079503 45 H 3.530024 3.835359 6.740256 2.708671 2.046900 46 H 4.207524 4.673688 5.548243 2.578858 5.132332 47 H 3.481102 4.402416 6.595641 3.916702 5.940373 48 H 4.618621 3.531001 4.882548 3.303004 5.218968 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470722 6.433690 0.000000 9 N 9.213656 11.324340 7.629219 0.000000 10 C 1.319479 1.359539 5.757538 10.016296 0.000000 11 C 2.201929 1.320056 5.656266 11.365766 2.088283 12 C 2.433889 3.602149 3.347003 10.005401 3.473434 13 C 3.282263 4.361565 2.971125 10.019766 4.255468 14 C 4.613240 5.856039 2.478040 10.050359 5.709918 15 C 5.706744 6.850640 3.165544 10.352487 6.719646 16 C 4.741016 6.423313 1.301393 8.886039 6.000178 17 C 6.087786 8.068868 2.308039 7.753326 7.405062 18 C 5.291404 7.393442 1.381205 6.860457 6.598341 19 C 8.286410 10.449450 6.488661 1.157800 9.171240 20 C 5.678573 7.904980 2.466499 5.386240 6.910551 21 C 6.593779 8.840124 3.731540 4.830830 7.790147 22 C 7.315498 9.569815 4.876905 3.508051 8.409579 23 C 7.228565 9.448609 5.082839 2.596128 8.229067 24 C 6.402992 8.578123 4.250881 3.509153 7.398316 25 C 5.572277 7.763832 2.869478 4.832730 6.694520 26 C 3.974792 4.258982 4.436164 11.377583 4.571692 27 C 4.318623 4.307259 5.220212 11.593877 4.644880 28 C 5.384461 4.840107 6.568737 12.923464 5.462027 29 C 6.077291 5.305166 7.225929 13.985104 6.143825 30 C 5.838428 5.262090 6.684976 13.814222 6.087942 31 C 4.854494 4.757392 5.348729 12.572542 5.350173 32 H 2.099379 2.151779 6.388397 9.748215 1.080648 33 H 3.230186 2.150226 6.131358 12.296068 3.149486 34 H 3.196849 4.953868 1.989100 8.185389 4.315650 35 H 5.108314 6.105179 3.321277 10.944461 6.143881 36 H 6.963861 8.968246 3.350659 7.705472 8.270243 37 H 6.962605 9.159866 4.068338 5.637024 8.184421 38 H 8.148812 10.386757 5.836381 3.486446 9.215144 39 H 6.656661 8.724404 4.893690 3.488568 7.530229 40 H 5.151459 7.234541 2.520586 5.648859 6.243912 41 H 4.115234 4.381577 4.989542 10.819224 4.448703 42 H 7.014193 6.012399 8.301161 14.995926 6.952481 43 H 6.635111 5.943182 7.431673 14.705209 6.862538 44 H 3.262832 3.973284 4.035724 10.906572 4.128596 45 H 2.517044 4.195413 2.730797 9.136801 3.752602 46 H 5.578990 6.864235 2.969663 9.615365 6.578055 47 H 6.621084 7.852122 3.465560 10.532014 7.696647 48 H 6.030029 6.830247 4.170467 11.310903 6.892783 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337452 1.550170 0.000000 14 C 4.755682 2.547985 1.560060 0.000000 15 C 5.826001 3.914211 2.550751 1.534577 0.000000 16 C 5.433958 2.956609 2.519085 1.506594 2.483368 17 C 7.215269 4.762286 4.811547 3.914158 4.678281 18 C 6.676627 4.354646 4.269938 3.670100 4.345207 19 C 10.405523 8.932878 8.939957 8.923900 9.256557 20 C 7.401372 5.332696 5.288853 4.937122 5.476651 21 C 8.389580 6.364577 6.525105 6.143602 6.766527 22 C 9.275353 7.444708 7.595362 7.343214 7.880841 23 C 9.276420 7.635799 7.630924 7.538007 7.919844 24 C 8.393956 6.804132 6.610729 6.600954 6.860489 25 C 7.410601 5.606999 5.353577 5.237970 5.549765 26 C 3.204843 2.506216 1.524008 2.531158 3.007447 27 C 3.585783 3.567371 2.536667 3.624139 3.676925 28 C 4.216065 4.697442 3.806866 4.769542 4.686280 29 C 4.522009 5.053059 4.347782 5.121565 5.140124 30 C 4.220698 4.367318 3.843092 4.414620 4.682510 31 C 3.565549 3.090522 2.553928 3.112108 3.645294 32 H 3.131690 4.459109 5.181264 6.615917 7.564971 33 H 1.081526 2.858230 3.533797 4.812068 5.838696 34 H 4.330564 2.639192 1.931184 2.516927 3.080896 35 H 4.882056 2.764150 2.165461 1.093078 2.160176 36 H 8.138564 5.719210 5.869583 4.950120 5.679305 37 H 8.625004 6.510551 6.806963 6.303867 7.043742 38 H 10.114022 8.304073 8.555253 8.274763 8.862242 39 H 8.648708 7.269411 6.960615 7.081617 7.203298 40 H 6.857508 5.127009 4.641937 4.613484 4.772102 41 H 3.893028 3.818177 2.738816 3.875534 3.820467 42 H 5.345598 6.097972 5.430693 6.173529 6.109568 43 H 4.877127 5.043948 4.688095 5.085035 5.399729 44 H 2.739811 1.091309 2.188556 2.812824 4.236295 45 H 3.312782 1.091497 2.178737 2.764245 4.187535 46 H 5.995620 4.196728 2.768768 2.164384 1.091919 47 H 6.786051 4.711300 3.502286 2.170087 1.092080 48 H 5.787713 4.240022 2.811285 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737537 6.609162 5.702664 0.000000 20 C 3.595657 2.535437 1.474314 4.228441 0.000000 21 C 4.715904 3.024821 2.502026 3.721409 1.400894 22 C 5.973020 4.402659 3.774264 2.455102 2.421011 23 C 6.315638 5.195994 4.264347 1.438328 2.790114 24 C 5.539663 4.938890 3.764966 2.455422 2.420930 25 C 4.155424 3.758399 2.487087 3.722705 1.400266 26 C 3.861097 6.236579 5.760362 10.324592 6.780058 27 C 4.887743 7.254509 6.588927 10.604582 7.422734 28 C 6.137823 8.539376 7.938890 11.952578 8.804186 29 C 6.574854 8.973958 8.562234 12.974735 9.576886 30 C 5.853878 8.177498 7.947014 12.754524 9.093684 31 C 4.505684 6.812041 6.585289 11.493611 7.752666 32 H 6.794397 8.027907 7.129962 8.996455 7.234728 33 H 5.689542 7.596730 7.198249 11.304626 8.074379 34 H 2.498512 4.254639 3.238597 7.131611 3.837381 35 H 2.120639 4.258130 4.328280 9.804372 5.703437 36 H 3.489110 1.079825 2.209506 6.601054 2.936010 37 H 4.817910 2.735741 2.724553 4.588809 2.160536 38 H 6.862119 5.069352 4.649797 2.672808 3.405716 39 H 6.185193 5.879154 4.636419 2.673509 3.405666 40 H 3.775454 4.026346 2.685157 4.598349 2.150295 41 H 4.926459 7.183798 6.342026 9.873599 6.990622 42 H 7.640131 10.040745 9.640468 14.000263 10.650485 43 H 6.487053 8.716788 8.629857 13.627485 9.850509 44 H 3.345119 5.071543 4.942249 9.817361 6.063217 45 H 2.569441 3.921448 3.503306 8.052678 4.427179 46 H 2.756640 4.792207 4.175585 8.556132 5.070437 47 H 2.695589 4.495196 4.396654 9.427664 5.582066 48 H 3.437608 5.711954 5.399998 10.231241 6.522191 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428475 1.398923 0.000000 25 C 2.416863 2.791650 2.407601 1.387000 0.000000 26 C 8.039687 9.088884 9.052716 7.960461 6.744975 27 C 8.742972 9.662088 9.429794 8.224158 7.130932 28 C 10.124834 11.048118 10.798522 9.574744 8.501749 29 C 10.856408 11.878732 11.758062 10.592765 9.439721 30 C 10.305034 11.424542 11.465026 10.395873 9.157477 31 C 8.941631 10.082121 10.177899 9.157446 7.889947 32 H 8.031654 8.485572 8.196393 7.411237 6.896132 33 H 9.086031 10.059215 10.122976 9.227850 8.162503 34 H 5.161027 6.046572 5.877835 4.761876 3.580782 35 H 6.797576 8.069322 8.395014 7.546216 6.170064 36 H 2.925188 4.245392 5.260723 5.278613 4.282385 37 H 1.084724 2.136002 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875115 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332238 9.136725 8.770688 7.509954 6.517915 42 H 11.935830 12.948626 12.801990 11.617408 10.484481 43 H 11.011470 12.183011 12.309365 11.289511 10.019150 44 H 7.008701 8.169510 8.490030 7.733607 6.498962 45 H 5.361557 6.453521 6.740596 6.028615 4.845839 46 H 6.427422 7.413047 7.282414 6.126825 4.895341 47 H 6.781937 7.935307 8.076653 7.110677 5.798457 48 H 7.826850 8.927768 8.917581 7.806774 6.524798 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540756 5.471660 6.257550 7.030340 7.084573 33 H 3.038489 3.522531 3.890541 3.874908 3.430504 34 H 3.200153 3.616440 5.002471 5.883955 5.639437 35 H 2.741852 4.021308 4.968897 5.020343 4.064572 36 H 7.287541 8.328404 9.606744 10.007804 9.164811 37 H 8.326310 9.168235 10.531896 11.147186 10.472140 38 H 10.062361 10.680511 12.066662 12.865761 12.364950 39 H 8.198410 8.280142 9.582961 10.695559 10.638786 40 H 5.936278 6.206554 7.557982 8.548064 8.358926 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166665 1.083613 44 H 2.743357 3.986073 4.912566 4.963868 4.030675 45 H 3.457080 4.471201 5.688121 6.112648 5.416166 46 H 3.348601 3.696526 4.803847 5.520236 5.293102 47 H 4.008416 4.732349 5.658981 5.992659 5.437895 48 H 2.668315 3.178568 3.940605 4.284066 3.914603 31 32 33 34 35 31 C 0.000000 32 H 6.387103 0.000000 33 H 2.975616 4.164453 0.000000 34 H 4.435081 4.943912 4.908545 0.000000 35 H 2.795155 7.125467 4.727475 3.521262 0.000000 36 H 7.803589 8.848402 8.522538 5.294941 5.201030 37 H 9.090458 8.495921 9.251835 5.689594 6.804098 38 H 11.009080 9.252724 10.899715 7.070248 8.938489 39 H 9.472690 7.447990 9.512796 5.041741 8.089532 40 H 7.147474 6.504906 7.574956 2.790707 5.628693 41 H 3.371744 5.127945 4.106748 3.184373 4.515702 42 H 3.388299 7.790153 4.636832 6.936790 6.027321 43 H 2.134360 7.878976 3.949429 6.557289 4.532511 44 H 2.796473 5.164341 2.700424 3.627726 2.583756 45 H 4.097985 4.600120 3.801251 2.521766 3.093851 46 H 4.290359 7.312742 6.170771 2.632700 3.062786 47 H 4.443583 8.541668 6.760774 3.904558 2.515626 48 H 3.114261 7.776416 5.645525 3.731959 2.484140 36 37 38 39 40 36 H 0.000000 37 H 2.306193 0.000000 38 H 4.709975 2.464870 0.000000 39 H 6.292941 4.959580 4.301173 0.000000 40 H 4.751890 4.297530 4.959422 2.479881 0.000000 41 H 8.260563 8.870274 10.178158 7.461164 5.546008 42 H 11.070017 12.230287 13.939935 11.681347 9.573544 43 H 9.652062 11.092706 13.090086 11.586809 9.265052 44 H 5.958038 7.006970 8.971783 8.262607 6.071600 45 H 4.827687 5.469903 7.274714 6.601270 4.537781 46 H 5.805250 6.863075 8.440589 6.354932 4.010038 47 H 5.388763 6.970719 8.869177 7.527258 5.132122 48 H 6.710789 8.106395 9.919717 8.072583 5.681657 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479967 5.961038 4.502697 0.000000 45 H 4.552116 7.167961 6.064814 1.778415 0.000000 46 H 3.525010 6.483672 6.129870 4.755634 4.375152 47 H 4.897466 6.913623 6.022620 4.918731 4.847411 48 H 3.518081 5.187043 4.626100 4.443803 4.750878 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361368 0.0722603 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9197469179 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000003 -0.000009 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 586. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 3506 3328. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 32. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1278 224. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000088 -0.000003393 -0.000001534 2 9 -0.000001030 -0.000001420 -0.000000315 3 9 0.000001339 0.000003435 0.000001132 4 8 0.000000517 0.000001015 0.000000290 5 7 -0.000002254 0.000000839 0.000001063 6 7 -0.000002292 0.000001563 0.000001471 7 7 -0.000003299 0.000002466 0.000002105 8 7 0.000000672 -0.000001069 -0.000000753 9 7 0.000001235 0.000001194 0.000000179 10 6 -0.000002982 0.000002538 0.000002101 11 6 -0.000002765 0.000001492 0.000001506 12 6 -0.000001646 -0.000000329 0.000000349 13 6 -0.000000049 0.000000028 0.000000040 14 6 0.000000650 -0.000001243 -0.000000723 15 6 0.000002175 -0.000000938 -0.000001109 16 6 0.000000417 -0.000001681 -0.000000965 17 6 0.000000119 -0.000003025 -0.000001436 18 6 0.000000352 -0.000001804 -0.000000808 19 6 0.000000984 0.000000774 -0.000000112 20 6 0.000000602 -0.000001134 -0.000000734 21 6 0.000000082 -0.000001778 -0.000000758 22 6 0.000000315 -0.000001200 -0.000000629 23 6 0.000000929 0.000000073 -0.000000237 24 6 0.000001420 0.000000706 -0.000000020 25 6 0.000001313 0.000000086 -0.000000330 26 6 0.000000071 0.000000508 0.000000224 27 6 0.000000688 0.000001779 0.000000575 28 6 0.000000777 0.000002223 0.000000760 29 6 0.000000269 0.000001483 0.000000589 30 6 -0.000000342 0.000000248 0.000000200 31 6 -0.000000431 -0.000000209 0.000000042 32 1 -0.000003186 0.000003308 0.000002490 33 1 -0.000002845 0.000000986 0.000001351 34 1 0.000000560 0.000000640 0.000000112 35 1 0.000000189 -0.000001936 -0.000000928 36 1 -0.000000078 -0.000003820 -0.000001701 37 1 -0.000000501 -0.000002704 -0.000001073 38 1 -0.000000187 -0.000001633 -0.000000708 39 1 0.000001941 0.000001684 0.000000134 40 1 0.000001671 0.000000591 -0.000000275 41 1 0.000001078 0.000002386 0.000000736 42 1 0.000000347 0.000001882 0.000000738 43 1 -0.000000751 -0.000000389 0.000000060 44 1 -0.000002070 -0.000001004 0.000000201 45 1 -0.000001683 -0.000000671 0.000000218 46 1 0.000002619 -0.000000162 -0.000000896 47 1 0.000002661 -0.000001784 -0.000001635 48 1 0.000002313 -0.000000602 -0.000000988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003820 RMS 0.000001442 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 0.000000025 Search for a local minimum. Step number 36 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 36 DE= -2.05D-11 DEPred=-1.93D-11 R= 1.06D+00 Trust test= 1.06D+00 RLast= 6.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00144 0.00282 0.00321 0.00379 0.00690 Eigenvalues --- 0.00871 0.00989 0.01280 0.01299 0.01631 Eigenvalues --- 0.01705 0.01798 0.01873 0.02089 0.02101 Eigenvalues --- 0.02150 0.02159 0.02187 0.02194 0.02202 Eigenvalues --- 0.02208 0.02212 0.02224 0.02232 0.02238 Eigenvalues --- 0.02250 0.02264 0.02270 0.02291 0.02395 Eigenvalues --- 0.02427 0.02489 0.02916 0.03693 0.04546 Eigenvalues --- 0.04797 0.05133 0.05417 0.05523 0.05588 Eigenvalues --- 0.05663 0.05968 0.06669 0.06870 0.07234 Eigenvalues --- 0.07625 0.08449 0.08565 0.09463 0.12678 Eigenvalues --- 0.15404 0.15524 0.15868 0.15947 0.15980 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16008 Eigenvalues --- 0.16017 0.16056 0.16167 0.17143 0.17249 Eigenvalues --- 0.18961 0.19467 0.20973 0.22027 0.22106 Eigenvalues --- 0.22891 0.22931 0.23268 0.23594 0.24035 Eigenvalues --- 0.24548 0.24635 0.24847 0.24909 0.25002 Eigenvalues --- 0.25045 0.25145 0.25732 0.25951 0.26586 Eigenvalues --- 0.28203 0.29410 0.29538 0.30626 0.31336 Eigenvalues --- 0.33173 0.34108 0.34445 0.34562 0.34633 Eigenvalues --- 0.34698 0.34915 0.34957 0.35332 0.35435 Eigenvalues --- 0.35493 0.35536 0.35544 0.35583 0.35587 Eigenvalues --- 0.35651 0.35797 0.36082 0.36382 0.37482 Eigenvalues --- 0.38544 0.39254 0.39973 0.42135 0.42550 Eigenvalues --- 0.43118 0.43691 0.45822 0.46087 0.46535 Eigenvalues --- 0.46838 0.46968 0.47333 0.47449 0.47741 Eigenvalues --- 0.48064 0.49490 0.50453 0.51297 0.52414 Eigenvalues --- 0.53084 0.53671 0.54133 0.56159 0.60166 Eigenvalues --- 0.64952 0.68118 1.30101 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-1.00025591D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.44286788D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001903 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 -0.00000 0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 -0.00000 0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 0.00000 0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 -0.00000 0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 -0.00000 0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 0.00000 0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 0.00000 0.00000 0.00000 0.00000 2.54279 R9 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 -0.00000 0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R12 2.49454 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 0.00000 0.00000 0.00000 0.00000 2.45928 R14 2.61010 0.00000 0.00000 0.00000 0.00000 2.61010 R15 2.18792 0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 0.00000 0.00000 -0.00000 -0.00000 2.04213 R17 2.04379 -0.00000 0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 -0.00000 0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 -0.00000 0.00000 -0.00000 -0.00000 2.06227 R20 2.06263 -0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.94809 0.00000 0.00000 0.00000 0.00000 2.94809 R22 2.87996 -0.00000 0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 0.00000 0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 -0.00000 0.00000 -0.00000 -0.00000 2.84705 R25 2.06562 -0.00000 0.00000 -0.00000 -0.00000 2.06562 R26 2.06343 -0.00000 0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R28 2.06416 -0.00000 0.00000 -0.00000 -0.00000 2.06416 R29 2.58320 -0.00000 0.00000 0.00000 0.00000 2.58320 R30 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 0.00000 0.00000 0.00000 0.00000 2.78605 R32 2.71805 -0.00000 0.00000 -0.00000 -0.00000 2.71805 R33 2.64731 0.00000 0.00000 0.00000 0.00000 2.64731 R34 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R35 2.61895 -0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R37 2.64540 -0.00000 0.00000 -0.00000 -0.00000 2.64540 R38 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 R39 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R40 2.62105 -0.00000 0.00000 0.00000 0.00000 2.62105 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63477 0.00000 0.00000 0.00000 0.00000 2.63477 R44 2.63587 0.00000 0.00000 -0.00000 -0.00000 2.63587 R45 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R46 2.04525 -0.00000 0.00000 0.00000 0.00000 2.04525 R47 2.61831 -0.00000 0.00000 0.00000 0.00000 2.61831 R48 2.62919 0.00000 0.00000 -0.00000 -0.00000 2.62919 R49 2.04712 -0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61669 0.00000 0.00000 0.00000 0.00000 2.61670 R51 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 A1 1.56221 0.00000 0.00000 0.00000 0.00000 1.56221 A2 1.87019 0.00000 0.00000 0.00000 0.00000 1.87019 A3 1.91396 -0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11010 -0.00000 0.00000 0.00000 0.00000 2.11010 A5 2.25696 0.00000 0.00000 0.00000 0.00000 2.25696 A6 1.79034 -0.00000 0.00000 -0.00000 -0.00000 1.79034 A7 1.78701 0.00000 0.00000 -0.00000 -0.00000 1.78701 A8 1.95473 0.00000 0.00000 -0.00000 -0.00000 1.95473 A9 2.00678 0.00000 0.00000 0.00000 0.00000 2.00678 A10 2.12408 -0.00000 0.00000 0.00000 0.00000 2.12408 A11 2.15231 -0.00000 0.00000 -0.00000 -0.00000 2.15231 A12 1.92665 -0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.14307 -0.00000 0.00000 -0.00000 -0.00000 2.14307 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94488 0.00000 0.00000 0.00000 0.00000 1.94488 A16 1.90357 -0.00000 0.00000 0.00000 0.00000 1.90357 A17 1.85871 -0.00000 0.00000 -0.00000 -0.00000 1.85871 A18 1.93203 -0.00000 0.00000 0.00000 0.00000 1.93203 A19 1.91832 -0.00000 0.00000 -0.00000 -0.00000 1.91832 A20 1.90455 0.00000 0.00000 -0.00000 -0.00000 1.90455 A21 1.91323 0.00000 0.00000 -0.00000 -0.00000 1.91323 A22 1.93146 0.00000 0.00000 -0.00000 -0.00000 1.93146 A23 1.86668 -0.00000 0.00000 0.00000 0.00000 1.86668 A24 1.92012 -0.00000 0.00000 -0.00000 -0.00000 1.92012 A25 1.90626 0.00000 0.00000 0.00000 0.00000 1.90626 A26 1.92525 0.00000 0.00000 0.00000 0.00000 1.92525 A27 1.93770 0.00000 0.00000 0.00000 0.00000 1.93770 A28 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92766 A29 1.88702 -0.00000 0.00000 0.00000 0.00000 1.88702 A30 1.91087 0.00000 0.00000 0.00000 0.00000 1.91087 A31 1.91011 -0.00000 0.00000 0.00000 0.00000 1.91011 A32 1.88964 0.00000 0.00000 0.00000 0.00000 1.88964 A33 1.91705 0.00000 0.00000 0.00000 0.00000 1.91705 A34 1.92474 0.00000 0.00000 -0.00000 -0.00000 1.92474 A35 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A36 1.90015 -0.00000 0.00000 -0.00000 -0.00000 1.90015 A37 1.89871 0.00000 0.00000 0.00000 0.00000 1.89871 A38 1.89408 0.00000 0.00000 0.00000 0.00000 1.89408 A39 1.98777 -0.00000 0.00000 0.00000 0.00000 1.98777 A40 2.13580 0.00000 0.00000 0.00000 0.00000 2.13580 A41 2.15943 -0.00000 0.00000 -0.00000 -0.00000 2.15943 A42 1.92602 0.00000 0.00000 -0.00000 -0.00000 1.92602 A43 2.11004 -0.00000 0.00000 0.00000 0.00000 2.11004 A44 2.24687 -0.00000 0.00000 -0.00000 -0.00000 2.24687 A45 1.99397 -0.00000 0.00000 0.00000 0.00000 1.99397 A46 2.08477 -0.00000 0.00000 -0.00000 -0.00000 2.08477 A47 2.20435 0.00000 0.00000 0.00000 0.00000 2.20435 A48 2.11087 -0.00000 0.00000 0.00000 0.00000 2.11087 A49 2.09071 0.00000 0.00000 -0.00000 -0.00000 2.09071 A50 2.08160 -0.00000 0.00000 0.00000 0.00000 2.08160 A51 2.10532 -0.00000 0.00000 -0.00000 -0.00000 2.10532 A52 2.09789 -0.00000 0.00000 -0.00000 -0.00000 2.09789 A53 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A54 2.08665 0.00000 0.00000 0.00000 0.00000 2.08665 A55 2.10323 -0.00000 0.00000 -0.00000 -0.00000 2.10323 A56 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A57 2.09026 -0.00000 0.00000 -0.00000 -0.00000 2.09026 A58 2.09188 -0.00000 0.00000 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-0.00000 -0.00021 D121 3.13044 -0.00000 0.00000 -0.00000 -0.00000 3.13044 D122 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D123 -0.01003 -0.00000 0.00000 -0.00000 -0.00000 -0.01003 D124 -3.13907 -0.00000 0.00000 -0.00000 -0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-4.117647D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963035 7.943697 6.660952 2 9 0 -2.017634 10.800358 2.891120 3 9 0 2.343943 9.541044 -0.062668 4 8 0 1.107477 8.410686 4.434450 5 7 0 1.136129 11.165394 5.059628 6 7 0 2.178833 10.894619 5.869985 7 7 0 2.712376 12.542423 4.419274 8 7 0 -0.481837 7.355684 6.489840 9 7 0 3.710778 4.229964 12.044733 10 6 0 3.096900 11.744564 5.450734 11 6 0 1.473311 12.143714 4.199509 12 6 0 -0.086408 10.390980 5.135924 13 6 0 -0.045352 9.171870 4.179309 14 6 0 -1.329314 8.305106 4.363562 15 6 0 -1.300509 7.076304 3.444791 16 6 0 -1.461609 7.858346 5.796297 17 6 0 -2.194828 7.254316 8.033352 18 6 0 -0.875552 7.013316 7.768707 19 6 0 2.937347 4.702933 11.324590 20 6 0 0.107874 6.426481 8.697200 21 6 0 -0.142371 6.376824 10.074668 22 6 0 0.779906 5.809686 10.939795 23 6 0 1.975694 5.289809 10.430393 24 6 0 2.242046 5.342048 9.058054 25 6 0 1.310265 5.908264 8.200761 26 6 0 0.057532 9.665801 2.741239 27 6 0 1.171742 9.358336 1.961519 28 6 0 1.260279 9.850205 0.668266 29 6 0 0.278761 10.647970 0.102633 30 6 0 -0.837668 10.960961 0.871630 31 6 0 -0.925920 10.468041 2.162607 32 1 0 4.074848 11.795226 5.907737 33 1 0 0.791915 12.527187 3.452283 34 1 0 0.984180 7.984371 5.301531 35 1 0 -2.195662 8.924057 4.116257 36 1 0 -2.751477 7.048939 8.935562 37 1 0 -1.056036 6.799302 10.478838 38 1 0 0.585277 5.774315 12.005624 39 1 0 3.171090 4.938322 8.671742 40 1 0 1.505825 5.946510 7.135429 41 1 0 1.964104 8.743483 2.368320 42 1 0 0.391098 11.011739 -0.911548 43 1 0 -1.638650 11.580981 0.486638 44 1 0 -0.933334 11.037677 4.900440 45 1 0 -0.173317 10.049987 6.169140 46 1 0 -0.411183 6.478180 3.653679 47 1 0 -2.187118 6.460150 3.608856 48 1 0 -1.280077 7.382837 2.396578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823477 0.000000 3 F 8.713357 5.416095 0.000000 4 O 4.663095 4.225958 4.799023 0.000000 5 N 5.454055 3.844723 5.507744 2.824905 0.000000 6 N 5.981001 5.147121 6.087348 3.062432 1.348047 7 N 7.640922 5.267166 5.406646 4.432514 2.188793 8 N 2.555657 5.212988 7.462988 2.804207 4.379180 9 N 9.344339 12.640151 13.291537 9.064878 10.174512 10 C 7.254931 5.796689 5.984985 4.013151 2.081592 11 C 6.586350 3.962724 5.069324 3.758262 1.345588 12 C 4.073069 2.989376 5.801237 2.416401 1.449184 13 C 4.022416 2.863791 4.882559 1.404818 2.478910 14 C 2.842123 2.977945 5.883185 2.440107 3.839813 15 C 3.722910 3.832675 5.626654 2.925474 5.026486 16 C 1.734703 4.171889 7.186178 2.959714 4.269367 17 C 1.717227 6.248869 9.559032 5.019413 5.935895 18 C 2.539747 6.279880 8.836570 4.123386 5.350301 19 C 8.189418 11.526224 12.386649 8.035539 9.179191 20 C 3.984812 7.573583 9.562207 4.807007 6.061893 21 C 4.697307 8.642201 10.906861 6.124604 7.050928 22 C 6.072240 9.874929 11.722774 7.013702 7.961588 23 C 6.755949 10.156449 11.327529 6.815057 8.004529 24 C 6.293452 9.271952 10.041390 5.664053 7.149953 25 C 4.977458 7.949829 9.085694 4.526404 6.126537 26 C 5.239620 2.369810 3.620101 2.354711 2.964301 27 C 6.417340 3.621561 2.346225 2.649067 3.586782 28 C 7.575185 4.072908 1.343195 4.034812 4.585759 29 C 7.799608 3.615565 2.348954 4.945387 5.057134 30 C 6.865662 2.344451 3.607177 4.793869 4.634328 31 C 5.545923 1.353885 4.062410 3.678136 3.623682 32 H 8.058127 6.870813 6.612345 4.736136 3.122827 33 H 6.738218 3.345206 4.866284 4.243797 2.134601 34 H 4.174947 4.769775 5.748636 0.974051 3.193825 35 H 2.832920 2.247924 6.200976 3.357905 4.124849 36 H 2.453406 7.151711 10.636825 6.083247 6.861600 37 H 4.418431 8.631720 11.410537 6.619061 7.296313 38 H 6.772168 10.728954 12.764201 8.034041 8.809883 39 H 7.120607 9.731491 9.907529 5.854096 7.480966 40 H 4.917783 7.347704 8.089234 3.677788 5.628710 41 H 6.583544 4.512016 2.586519 2.261296 3.714072 42 H 8.832092 4.506323 2.587884 5.988186 6.019437 43 H 7.287385 2.556273 4.508229 5.759966 5.365105 44 H 4.097780 2.295516 6.132935 3.359039 2.079503 45 H 3.529995 3.835359 6.740256 2.708670 2.046900 46 H 4.207538 4.673693 5.548250 2.578858 5.132333 47 H 3.481128 4.402418 6.595642 3.916702 5.940373 48 H 4.618636 3.531008 4.882547 3.303000 5.218968 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470733 6.433700 0.000000 9 N 9.213685 11.324372 7.629218 0.000000 10 C 1.319479 1.359539 5.757548 10.016330 0.000000 11 C 2.201929 1.320056 5.656276 11.365792 2.088283 12 C 2.433889 3.602149 3.347010 10.005418 3.473434 13 C 3.282263 4.361567 2.971129 10.019772 4.255469 14 C 4.613240 5.856040 2.478039 10.050358 5.709919 15 C 5.706744 6.850643 3.165534 10.352471 6.719647 16 C 4.741013 6.423310 1.301393 8.886039 6.000175 17 C 6.087764 8.068846 2.308039 7.753326 7.405041 18 C 5.291401 7.393439 1.381205 6.860456 6.598339 19 C 8.286437 10.449478 6.488660 1.157800 9.171271 20 C 5.678581 7.904988 2.466499 5.386240 6.910559 21 C 6.593771 8.840117 3.731540 4.830830 7.790139 22 C 7.315499 9.569816 4.876905 3.508050 8.409580 23 C 7.228588 9.448632 5.082839 2.596128 8.229092 24 C 6.403033 8.578163 4.250881 3.509153 7.398361 25 C 5.572313 7.763866 2.869478 4.832729 6.694558 26 C 3.974792 4.258985 4.436166 11.377589 4.571693 27 C 4.318623 4.307263 5.220214 11.593882 4.644882 28 C 5.384461 4.840111 6.568738 12.923469 5.462030 29 C 6.077291 5.305170 7.225930 13.985109 6.143827 30 C 5.838428 5.262092 6.684978 13.814228 6.087943 31 C 4.854494 4.757394 5.348731 12.572548 5.350174 32 H 2.099379 2.151779 6.388408 9.748254 1.080648 33 H 3.230186 2.150226 6.131366 12.296091 3.149486 34 H 3.196855 4.953875 1.989103 8.185394 4.315657 35 H 5.108316 6.105180 3.321278 10.944463 6.143883 36 H 6.963834 8.968217 3.350659 7.705472 8.270214 37 H 6.962580 9.159840 4.068337 5.637024 8.184395 38 H 8.148803 10.386748 5.836380 3.486446 9.215134 39 H 6.656718 8.724462 4.893690 3.488568 7.530293 40 H 5.151511 7.234592 2.520586 5.648859 6.243968 41 H 4.115235 4.381582 4.989543 10.819228 4.448706 42 H 7.014193 6.012402 8.301162 14.995931 6.952483 43 H 6.635111 5.943183 7.431675 14.705216 6.862539 44 H 3.262832 3.973284 4.035730 10.906588 4.128596 45 H 2.517043 4.195413 2.730806 9.136818 3.752601 46 H 5.578990 6.864240 2.969649 9.615343 6.578058 47 H 6.621084 7.852124 3.465550 10.531995 7.696648 48 H 6.030028 6.830249 4.170458 11.310885 6.892783 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337454 1.550170 0.000000 14 C 4.755684 2.547985 1.560060 0.000000 15 C 5.826004 3.914211 2.550752 1.534577 0.000000 16 C 5.433955 2.956604 2.519083 1.506594 2.483369 17 C 7.215248 4.762267 4.811539 3.914158 4.678289 18 C 6.676624 4.354642 4.269937 3.670100 4.345205 19 C 10.405547 8.932892 8.939963 8.923898 9.256541 20 C 7.401379 5.332700 5.288855 4.937121 5.476643 21 C 8.389573 6.364572 6.525102 6.143601 6.766523 22 C 9.275354 7.444708 7.595361 7.343213 7.880834 23 C 9.276439 7.635811 7.630929 7.538006 7.919830 24 C 8.393991 6.804155 6.610740 6.600953 6.860471 25 C 7.410630 5.607019 5.353587 5.237969 5.549749 26 C 3.204846 2.506216 1.524008 2.531159 3.007450 27 C 3.585787 3.567371 2.536667 3.624139 3.676927 28 C 4.216069 4.697442 3.806866 4.769542 4.686283 29 C 4.522012 5.053059 4.347782 5.121565 5.140127 30 C 4.220700 4.367319 3.843092 4.414620 4.682514 31 C 3.565551 3.090522 2.553927 3.112108 3.645297 32 H 3.131690 4.459109 5.181265 6.615919 7.564972 33 H 1.081526 2.858230 3.533799 4.812069 5.838700 34 H 4.330570 2.639195 1.931184 2.516925 3.080889 35 H 4.882058 2.764152 2.165461 1.093078 2.160176 36 H 8.138536 5.719186 5.869574 4.950120 5.679316 37 H 8.624982 6.510535 6.806954 6.303866 7.043743 38 H 10.114014 8.304068 8.555249 8.274761 8.862237 39 H 8.648757 7.269441 6.960630 7.081616 7.203276 40 H 6.857552 5.127040 4.641954 4.613484 4.772080 41 H 3.893032 3.818177 2.738816 3.875535 3.820468 42 H 5.345601 6.097972 5.430693 6.173529 6.109572 43 H 4.877128 5.043948 4.688095 5.085035 5.399734 44 H 2.739811 1.091309 2.188556 2.812824 4.236297 45 H 3.312782 1.091497 2.178737 2.764245 4.187533 46 H 5.995625 4.196728 2.768769 2.164384 1.091919 47 H 6.786053 4.711300 3.502286 2.170086 1.092080 48 H 5.787716 4.240022 2.811284 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737536 6.609162 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228441 0.000000 21 C 4.715904 3.024821 2.502026 3.721408 1.400894 22 C 5.973020 4.402659 3.774264 2.455101 2.421011 23 C 6.315638 5.195994 4.264347 1.438328 2.790113 24 C 5.539663 4.938890 3.764966 2.455422 2.420930 25 C 4.155424 3.758398 2.487087 3.722704 1.400266 26 C 3.861096 6.236573 5.760361 10.324597 6.780060 27 C 4.887742 7.254505 6.588927 10.604585 7.422735 28 C 6.137823 8.539373 7.938889 11.952581 8.804187 29 C 6.574853 8.973953 8.562233 12.974739 9.576887 30 C 5.853876 8.177491 7.947012 12.754530 9.093685 31 C 4.505682 6.812034 6.585288 11.493617 7.752667 32 H 6.794395 8.027885 7.129960 8.996490 7.234737 33 H 5.689539 7.596710 7.198245 11.304647 8.074385 34 H 2.498511 4.254635 3.238596 7.131615 3.837382 35 H 2.120639 4.258129 4.328280 9.804373 5.703438 36 H 3.489110 1.079825 2.209506 6.601054 2.936010 37 H 4.817910 2.735743 2.724553 4.588809 2.160536 38 H 6.862119 5.069353 4.649797 2.672808 3.405716 39 H 6.185193 5.879154 4.636419 2.673508 3.405666 40 H 3.775453 4.026345 2.685157 4.598349 2.150295 41 H 4.926459 7.183796 6.342026 9.873602 6.990624 42 H 7.640130 10.040741 9.640467 14.000267 10.650486 43 H 6.487051 8.716780 8.629855 13.627490 9.850510 44 H 3.345113 5.071521 4.942244 9.817376 6.063220 45 H 2.569436 3.921425 3.503301 8.052694 4.427184 46 H 2.756640 4.792214 4.175579 8.556111 5.070424 47 H 2.695592 4.495212 4.396653 9.427646 5.582058 48 H 3.437608 5.711962 5.399995 10.231224 6.522183 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428474 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039684 9.088882 9.052720 7.960471 6.744984 27 C 8.742968 9.662085 9.429797 8.224167 7.130941 28 C 10.124830 11.048116 10.798525 9.574752 8.501757 29 C 10.856404 11.878730 11.758065 10.592774 9.439729 30 C 10.305031 11.424541 11.465030 10.395882 9.157485 31 C 8.941628 10.082120 10.177904 9.157456 7.889955 32 H 8.031646 8.485573 8.196421 7.411287 6.896173 33 H 9.086024 10.059215 10.122993 9.227880 8.162529 34 H 5.161023 6.046569 5.877838 4.761886 3.580794 35 H 6.797578 8.069324 8.395015 7.546218 6.170065 36 H 2.925190 4.245393 5.260723 5.278613 4.282385 37 H 1.084724 2.136002 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875115 3.408974 2.155312 1.084138 2.150646 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332233 9.136721 8.770691 7.509964 6.517925 42 H 11.935827 12.948624 12.801994 11.617416 10.484488 43 H 11.011467 12.183011 12.309370 11.289520 10.019157 44 H 7.008695 8.169510 8.490042 7.733627 6.498980 45 H 5.361551 6.453522 6.740610 6.028639 4.845861 46 H 6.427413 7.413033 7.282394 6.126801 4.895318 47 H 6.781936 7.935301 8.076637 7.110654 5.798436 48 H 7.826845 8.927759 8.917566 7.806755 6.524782 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540757 5.471662 6.257552 7.030342 7.084574 33 H 3.038492 3.522536 3.890545 3.874912 3.430507 34 H 3.200153 3.616440 5.002471 5.883954 5.639437 35 H 2.741851 4.021307 4.968895 5.020341 4.064571 36 H 7.287534 8.328400 9.606740 10.007797 9.164802 37 H 8.326301 9.168226 10.531887 11.147177 10.472132 38 H 10.062356 10.680505 12.066656 12.865756 12.364947 39 H 8.198424 8.280157 9.582975 10.695572 10.638800 40 H 5.936293 6.206570 7.557997 8.548077 8.358938 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166664 1.083613 44 H 2.743358 3.986074 4.912568 4.963869 4.030676 45 H 3.457080 4.471201 5.688121 6.112648 5.416166 46 H 3.348606 3.696533 4.803855 5.520244 5.293109 47 H 4.008417 4.732351 5.658982 5.992661 5.437897 48 H 2.668316 3.178568 3.940606 4.284069 3.914609 31 32 33 34 35 31 C 0.000000 32 H 6.387104 0.000000 33 H 2.975618 4.164453 0.000000 34 H 4.435081 4.943919 4.908550 0.000000 35 H 2.795153 7.125469 4.727476 3.521262 0.000000 36 H 7.803579 8.848372 8.522511 5.294936 5.201029 37 H 9.090449 8.495893 9.251814 5.689585 6.804099 38 H 11.009076 9.252713 10.899708 7.070243 8.938491 39 H 9.472703 7.448063 9.512838 5.041756 8.089534 40 H 7.147487 6.504966 7.574994 2.790729 5.628693 41 H 3.371744 5.127948 4.106753 3.184373 4.515701 42 H 3.388299 7.790155 4.636837 6.936790 6.027318 43 H 2.134360 7.878977 3.949431 6.557289 4.532509 44 H 2.796474 5.164341 2.700423 3.627729 2.583758 45 H 4.097986 4.600119 3.801250 2.521768 3.093853 46 H 4.290366 7.312744 6.170777 2.632691 3.062786 47 H 4.443585 8.541669 6.760776 3.904552 2.515625 48 H 3.114266 7.776416 5.645529 3.731951 2.484140 36 37 38 39 40 36 H 0.000000 37 H 2.306196 0.000000 38 H 4.709976 2.464870 0.000000 39 H 6.292941 4.959580 4.301173 0.000000 40 H 4.751889 4.297530 4.959422 2.479881 0.000000 41 H 8.260561 8.870264 10.178151 7.461179 5.546026 42 H 11.070011 12.230278 13.939930 11.681360 9.573557 43 H 9.652052 11.092698 13.090083 11.586822 9.265063 44 H 5.958011 7.006954 8.971778 8.262636 6.071627 45 H 4.827659 5.469885 7.274708 6.601302 4.537814 46 H 5.805259 6.863072 8.440578 6.354903 4.010009 47 H 5.388783 6.970727 8.869175 7.527228 5.132092 48 H 6.710799 8.106395 9.919711 8.072559 5.681636 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479968 5.961040 4.502699 0.000000 45 H 4.552116 7.167961 6.064814 1.778415 0.000000 46 H 3.525015 6.483680 6.129878 4.755635 4.375149 47 H 4.897467 6.913625 6.022622 4.918732 4.847410 48 H 3.518077 5.187047 4.626106 4.443806 4.750877 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361370 0.0722602 0.0650453 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9196774888 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000013 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 1278 224. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1630 132. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 A.U. after 4 cycles NFock= 4 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 -0.000000061 -0.000003348 -0.000001497 2 9 -0.000001019 -0.000001421 -0.000000320 3 9 0.000001379 0.000003420 0.000001101 4 8 0.000000557 0.000001001 0.000000261 5 7 -0.000002343 0.000000869 0.000001141 6 7 -0.000002403 0.000001604 0.000001368 7 7 -0.000003134 0.000002453 0.000002207 8 7 0.000000585 -0.000000961 -0.000000611 9 7 0.000001174 0.000001251 0.000000116 10 6 -0.000002908 0.000002597 0.000002025 11 6 -0.000002923 0.000001233 0.000001558 12 6 -0.000001451 -0.000000237 0.000000359 13 6 -0.000000161 -0.000000017 0.000000008 14 6 0.000000723 -0.000001135 -0.000000783 15 6 0.000002117 -0.000000873 -0.000001054 16 6 0.000000659 -0.000001939 -0.000000829 17 6 0.000000067 -0.000003166 -0.000001395 18 6 0.000000514 -0.000001702 -0.000001071 19 6 0.000001234 0.000000612 0.000000122 20 6 0.000000579 -0.000001146 -0.000000675 21 6 0.000000039 -0.000001756 -0.000000865 22 6 0.000000109 -0.000001139 -0.000000590 23 6 0.000000933 0.000000070 -0.000000249 24 6 0.000001436 0.000000767 -0.000000218 25 6 0.000001207 0.000000145 -0.000000389 26 6 0.000000092 0.000000545 0.000000194 27 6 0.000000689 0.000001742 0.000000619 28 6 0.000000687 0.000002255 0.000000764 29 6 0.000000311 0.000001485 0.000000558 30 6 -0.000000336 0.000000220 0.000000280 31 6 -0.000000428 -0.000000191 -0.000000002 32 1 -0.000003190 0.000003303 0.000002482 33 1 -0.000002859 0.000001032 0.000001291 34 1 0.000000543 0.000000629 0.000000119 35 1 0.000000187 -0.000001912 -0.000000944 36 1 -0.000000103 -0.000003842 -0.000001696 37 1 -0.000000496 -0.000002749 -0.000001072 38 1 -0.000000189 -0.000001675 -0.000000655 39 1 0.000002000 0.000001701 0.000000146 40 1 0.000001690 0.000000618 -0.000000234 41 1 0.000001071 0.000002385 0.000000731 42 1 0.000000347 0.000001880 0.000000744 43 1 -0.000000754 -0.000000380 0.000000065 44 1 -0.000002105 -0.000000992 0.000000177 45 1 -0.000001699 -0.000000673 0.000000247 46 1 0.000002653 -0.000000164 -0.000000886 47 1 0.000002662 -0.000001793 -0.000001633 48 1 0.000002319 -0.000000606 -0.000001015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003842 RMS 0.000001444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000283 RMS 0.000000061 Search for a local minimum. Step number 37 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 37 DE= 4.96D-11 DEPred=-4.12D-12 R=-1.20D+01 Trust test=-1.20D+01 RLast= 5.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00173 0.00242 0.00290 0.00324 0.00684 Eigenvalues --- 0.00861 0.00989 0.01272 0.01373 0.01631 Eigenvalues --- 0.01706 0.01798 0.01871 0.02085 0.02101 Eigenvalues --- 0.02150 0.02159 0.02187 0.02194 0.02205 Eigenvalues --- 0.02208 0.02212 0.02223 0.02232 0.02237 Eigenvalues --- 0.02254 0.02264 0.02270 0.02288 0.02394 Eigenvalues --- 0.02425 0.02489 0.02936 0.03767 0.04554 Eigenvalues --- 0.04798 0.05110 0.05428 0.05547 0.05577 Eigenvalues --- 0.05664 0.05992 0.06651 0.06861 0.07324 Eigenvalues --- 0.07635 0.08412 0.08593 0.09480 0.12714 Eigenvalues --- 0.15215 0.15475 0.15890 0.15956 0.15980 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16008 Eigenvalues --- 0.16017 0.16050 0.16177 0.17052 0.17227 Eigenvalues --- 0.18919 0.19821 0.21067 0.22007 0.22045 Eigenvalues --- 0.22652 0.22941 0.23330 0.23616 0.24039 Eigenvalues --- 0.24569 0.24630 0.24806 0.24891 0.25003 Eigenvalues --- 0.25041 0.25142 0.25755 0.25951 0.26499 Eigenvalues --- 0.28321 0.29396 0.29568 0.30588 0.31326 Eigenvalues --- 0.33194 0.34120 0.34385 0.34565 0.34631 Eigenvalues --- 0.34715 0.34951 0.34982 0.35338 0.35442 Eigenvalues --- 0.35495 0.35541 0.35545 0.35584 0.35593 Eigenvalues --- 0.35650 0.35811 0.36084 0.36379 0.37407 Eigenvalues --- 0.38650 0.39382 0.40117 0.42250 0.42551 Eigenvalues --- 0.43077 0.43677 0.45818 0.46066 0.46513 Eigenvalues --- 0.46833 0.46967 0.47343 0.47562 0.47769 Eigenvalues --- 0.48067 0.49620 0.50496 0.51409 0.52327 Eigenvalues --- 0.53015 0.53665 0.54188 0.56184 0.60192 Eigenvalues --- 0.64975 0.68344 1.30341 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-7.89451554D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72957082D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007211 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 0.00000 0.00000 3.27812 R2 3.24509 -0.00000 0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 0.00000 0.00000 0.00000 0.00000 2.65472 R6 1.84069 0.00000 0.00000 0.00000 0.00000 1.84069 R7 2.54744 -0.00000 0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 -0.00000 0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 -0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 0.00000 0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 -0.00000 0.00000 0.00000 0.00000 2.56916 R12 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 -0.00000 0.00000 -0.00000 -0.00000 2.45928 R14 2.61010 -0.00000 0.00000 0.00000 0.00000 2.61010 R15 2.18792 -0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 R17 2.04379 0.00000 0.00000 0.00000 0.00000 2.04379 R18 2.92940 -0.00000 0.00000 0.00000 0.00000 2.92940 R19 2.06227 0.00000 0.00000 -0.00000 -0.00000 2.06227 R20 2.06263 0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.94809 -0.00000 0.00000 0.00000 0.00000 2.94809 R22 2.87996 0.00000 0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 -0.00000 0.00000 0.00000 0.00000 2.89993 R24 2.84705 0.00000 0.00000 0.00000 0.00000 2.84705 R25 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 R26 2.06343 0.00000 0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R28 2.06416 0.00000 0.00000 -0.00000 -0.00000 2.06416 R29 2.58320 0.00000 0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 0.00000 0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 -0.00000 0.00000 0.00000 0.00000 2.78605 R32 2.71805 0.00000 0.00000 0.00000 0.00000 2.71805 R33 2.64731 -0.00000 0.00000 0.00000 0.00000 2.64731 R34 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R35 2.61895 0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R37 2.64540 0.00000 0.00000 0.00000 0.00000 2.64540 R38 2.04852 0.00000 0.00000 -0.00000 -0.00000 2.04852 R39 2.64358 0.00000 0.00000 -0.00000 -0.00000 2.64358 R40 2.62105 0.00000 0.00000 0.00000 0.00000 2.62105 R41 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63477 -0.00000 0.00000 0.00000 0.00000 2.63477 R44 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R45 2.62003 0.00000 0.00000 -0.00000 -0.00000 2.62003 R46 2.04525 -0.00000 0.00000 0.00000 0.00000 2.04525 R47 2.61831 -0.00000 0.00000 0.00000 0.00000 2.61831 R48 2.62919 0.00000 0.00000 -0.00000 -0.00000 2.62919 R49 2.04712 -0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61670 -0.00000 0.00000 0.00000 0.00000 2.61670 R51 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 A1 1.56221 -0.00000 0.00000 -0.00000 -0.00000 1.56220 A2 1.87019 -0.00000 0.00000 -0.00000 -0.00000 1.87019 A3 1.91396 -0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11010 0.00000 0.00000 -0.00000 -0.00000 2.11009 A5 2.25696 -0.00000 0.00000 0.00000 0.00000 2.25696 A6 1.79034 0.00000 0.00000 -0.00000 -0.00000 1.79034 A7 1.78701 0.00000 0.00000 -0.00000 -0.00000 1.78701 A8 1.95473 -0.00000 0.00000 0.00000 0.00000 1.95474 A9 2.00678 -0.00000 0.00000 0.00000 0.00000 2.00678 A10 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A11 2.15231 0.00000 0.00000 -0.00000 -0.00000 2.15231 A12 1.92665 -0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.14307 0.00000 0.00000 -0.00000 -0.00000 2.14307 A14 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94488 -0.00000 0.00000 -0.00000 -0.00000 1.94488 A16 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A17 1.85871 0.00000 0.00000 -0.00000 -0.00000 1.85871 A18 1.93203 0.00000 0.00000 0.00000 0.00000 1.93203 A19 1.91832 0.00000 0.00000 0.00000 0.00000 1.91832 A20 1.90455 -0.00000 0.00000 0.00000 0.00000 1.90456 A21 1.91323 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000437 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-4.478954D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963068 7.943617 6.660927 2 9 0 -2.017624 10.800391 2.891142 3 9 0 2.343911 9.541024 -0.062684 4 8 0 1.107459 8.410655 4.434431 5 7 0 1.136172 11.165355 5.059627 6 7 0 2.178870 10.894561 5.869985 7 7 0 2.712447 12.542350 4.419269 8 7 0 -0.481844 7.355705 6.489846 9 7 0 3.710812 4.230079 12.044763 10 6 0 3.096953 11.744486 5.450732 11 6 0 1.473372 12.143667 4.199506 12 6 0 -0.086383 10.390968 5.135928 13 6 0 -0.045359 9.171862 4.179306 14 6 0 -1.329335 8.305121 4.363565 15 6 0 -1.300566 7.076331 3.444776 16 6 0 -1.461623 7.858341 5.796295 17 6 0 -2.194857 7.254238 8.033325 18 6 0 -0.875566 7.013296 7.768700 19 6 0 2.937373 4.703022 11.324612 20 6 0 0.107868 6.426486 8.697200 21 6 0 -0.142422 6.376745 10.074656 22 6 0 0.779864 5.809633 10.939790 23 6 0 1.975710 5.289869 10.430407 24 6 0 2.242107 5.342192 9.058081 25 6 0 1.310315 5.908380 8.200781 26 6 0 0.057522 9.665801 2.741239 27 6 0 1.171721 9.358323 1.961510 28 6 0 1.260257 9.850199 0.668260 29 6 0 0.278748 10.647984 0.102639 30 6 0 -0.837669 10.960989 0.871645 31 6 0 -0.925920 10.468062 2.162621 32 1 0 4.074903 11.795130 5.907734 33 1 0 0.791984 12.527150 3.452279 34 1 0 0.984169 7.984354 5.301520 35 1 0 -2.195675 8.924091 4.116280 36 1 0 -2.751515 7.048825 8.935523 37 1 0 -1.056134 6.799133 10.478814 38 1 0 0.585199 5.774197 12.005611 39 1 0 3.171195 4.938553 8.671782 40 1 0 1.505912 5.946691 7.135458 41 1 0 1.964076 8.743452 2.368300 42 1 0 0.391084 11.011758 -0.911540 43 1 0 -1.638643 11.581026 0.486663 44 1 0 -0.933297 11.037685 4.900455 45 1 0 -0.173289 10.049972 6.169144 46 1 0 -0.411248 6.478187 3.653643 47 1 0 -2.187185 6.460191 3.608845 48 1 0 -1.280145 7.382879 2.396568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823516 0.000000 3 F 8.713363 5.416095 0.000000 4 O 4.663111 4.225958 4.799020 0.000000 5 N 5.454130 3.844730 5.507736 2.824901 0.000000 6 N 5.981069 5.147128 6.087353 3.062438 1.348046 7 N 7.640998 5.267177 5.406633 4.432507 2.188793 8 N 2.555657 5.212979 7.462986 2.804199 4.379147 9 N 9.344342 12.640125 13.291532 9.064867 10.174426 10 C 7.255001 5.796699 5.984988 4.013152 2.081591 11 C 6.586427 3.962734 5.069306 3.758252 1.345588 12 C 4.073140 2.989379 5.801233 2.416402 1.449185 13 C 4.022444 2.863792 4.882558 1.404818 2.478909 14 C 2.842119 2.977944 5.883186 2.440107 3.839813 15 C 3.722865 3.832664 5.626651 2.925478 5.026485 16 C 1.734704 4.171895 7.186178 2.959714 4.269374 17 C 1.717227 6.248893 9.559037 5.019426 5.935948 18 C 2.539748 6.279885 8.836572 4.123390 5.350304 19 C 8.189421 11.526202 12.386645 8.035529 9.179113 20 C 3.984813 7.573577 9.562207 4.807006 6.061866 21 C 4.697305 8.642217 10.906887 6.124634 7.050965 22 C 6.072240 9.874935 11.722797 7.013725 7.961598 23 C 6.755952 10.156431 11.327526 6.815049 8.004464 24 C 6.293457 9.271913 10.041360 5.664012 7.149822 25 C 4.977463 7.949793 9.085663 4.526358 6.126414 26 C 5.239641 2.369810 3.620101 2.354709 2.964299 27 C 6.417352 3.621560 2.346224 2.649065 3.586775 28 C 7.575196 4.072908 1.343195 4.034809 4.585753 29 C 7.799624 3.615564 2.348955 4.945384 5.057131 30 C 6.865686 2.344451 3.607177 4.793868 4.634328 31 C 5.545950 1.353885 4.062410 3.678135 3.623684 32 H 8.058194 6.870823 6.612354 4.736139 3.122826 33 H 6.738294 3.345215 4.866250 4.243781 2.134600 34 H 4.174965 4.769775 5.748635 0.974052 3.193804 35 H 2.832923 2.247925 6.200983 3.357906 4.124848 36 H 2.453404 7.151740 10.636830 6.083263 6.861668 37 H 4.418427 8.631761 11.410585 6.619117 7.296416 38 H 6.772165 10.728972 12.764239 8.034079 8.809929 39 H 7.120612 9.731433 9.907474 5.854028 7.480778 40 H 4.917792 7.347648 8.089173 3.677694 5.628520 41 H 6.583551 4.512016 2.586518 2.261293 3.714065 42 H 8.832106 4.506323 2.587885 5.988183 6.019434 43 H 7.287413 2.556274 4.508229 5.759965 5.365107 44 H 4.097865 2.295520 6.132931 3.359040 2.079504 45 H 3.530078 3.835361 6.740253 2.708672 2.046899 46 H 4.207496 4.673682 5.548240 2.578863 5.132333 47 H 3.481057 4.402407 6.595641 3.916705 5.940373 48 H 4.618595 3.530987 4.882550 3.303008 5.218965 6 7 8 9 10 6 N 0.000000 7 N 2.259312 0.000000 8 N 4.470696 6.433666 0.000000 9 N 9.213580 11.324254 7.629221 0.000000 10 C 1.319479 1.359540 5.757512 10.016206 0.000000 11 C 2.201929 1.320056 5.656245 11.365697 2.088283 12 C 2.433888 3.602150 3.346984 10.005361 3.473433 13 C 3.282267 4.361566 2.971118 10.019753 4.255472 14 C 4.613242 5.856041 2.478044 10.050366 5.709921 15 C 5.706750 6.850640 3.165566 10.352528 6.719652 16 C 4.741017 6.423316 1.301393 8.886041 6.000179 17 C 6.087814 8.068901 2.308038 7.753328 7.405092 18 C 5.291400 7.393440 1.381205 6.860458 6.598336 19 C 8.286341 10.449374 6.488662 1.157800 9.171159 20 C 5.678546 7.904955 2.466499 5.386241 6.910521 21 C 6.593809 8.840157 3.731546 4.830829 7.790178 22 C 7.315507 9.569825 4.876910 3.508050 8.409586 23 C 7.228506 9.448547 5.082841 2.596128 8.228999 24 C 6.402871 8.577999 4.250879 3.509154 7.398182 25 C 5.572162 7.763720 2.869474 4.832730 6.694399 26 C 3.974798 4.258984 4.436160 11.377573 4.571699 27 C 4.318629 4.307254 5.220210 11.593872 4.644886 28 C 5.384467 4.840103 6.568736 12.923459 5.462034 29 C 6.077297 5.305168 7.225927 13.985096 6.143834 30 C 5.838434 5.262096 6.684973 13.814210 6.087952 31 C 4.854500 4.757398 5.348724 12.572528 5.350182 32 H 2.099379 2.151779 6.388371 9.748112 1.080648 33 H 3.230186 2.150227 6.131336 12.296004 3.149486 34 H 3.196836 4.953850 1.989099 8.185382 4.315636 35 H 5.108314 6.105183 3.321275 10.944459 6.143884 36 H 6.963899 8.968290 3.350659 7.705477 8.270283 37 H 6.962692 9.159958 4.068347 5.637022 8.184513 38 H 8.148854 10.386802 5.836386 3.486444 9.215188 39 H 6.656486 8.724221 4.893686 3.488570 7.530033 40 H 5.151283 7.234371 2.520578 5.648860 6.243728 41 H 4.115240 4.381570 4.989540 10.819222 4.448709 42 H 7.014200 6.012400 8.301160 14.995918 6.952491 43 H 6.635118 5.943190 7.431671 14.705195 6.862549 44 H 3.262829 3.973286 4.035709 10.906529 4.128594 45 H 2.517038 4.195412 2.730774 9.136755 3.752597 46 H 5.579000 6.864235 2.969692 9.615418 6.578064 47 H 6.621089 7.852122 3.465588 10.532069 7.696651 48 H 6.030035 6.830245 4.170486 11.310945 6.892788 11 12 13 14 15 11 C 0.000000 12 C 2.526198 0.000000 13 C 3.337450 1.550170 0.000000 14 C 4.755683 2.547987 1.560060 0.000000 15 C 5.825998 3.914213 2.550752 1.534577 0.000000 16 C 5.433962 2.956614 2.519086 1.506594 2.483369 17 C 7.215303 4.762316 4.811558 3.914157 4.678268 18 C 6.676628 4.354649 4.269941 3.670103 4.345217 19 C 10.405461 8.932840 8.939945 8.923905 9.256594 20 C 7.401352 5.332683 5.288850 4.937125 5.476672 21 C 8.389611 6.364603 6.525125 6.143611 6.766537 22 C 9.275364 7.444718 7.595375 7.343222 7.880860 23 C 9.276369 7.635767 7.630914 7.538013 7.919878 24 C 8.393852 6.804064 6.610697 6.600956 6.860536 25 C 7.410505 5.606931 5.353543 5.237971 5.549810 26 C 3.204840 2.506215 1.524007 2.531159 3.007445 27 C 3.585773 3.567368 2.536666 3.624140 3.676925 28 C 4.216055 4.697439 3.806865 4.769543 4.686279 29 C 4.522004 5.053057 4.347781 5.121566 5.140119 30 C 4.220699 4.367318 3.843091 4.414621 4.682505 31 C 3.565552 3.090522 2.553927 3.112109 3.645289 32 H 3.131690 4.459109 5.181269 6.615921 7.564978 33 H 1.081526 2.858229 3.533789 4.812064 5.838686 34 H 4.330547 2.639184 1.931183 2.516933 3.080913 35 H 4.882060 2.764150 2.165461 1.093078 2.160175 36 H 8.138608 5.719245 5.869596 4.950118 5.679287 37 H 8.625088 6.510616 6.807004 6.303880 7.043740 38 H 10.114063 8.304103 8.555277 8.274773 8.862254 39 H 8.648556 7.269312 6.960565 7.081615 7.203355 40 H 6.857360 5.126902 4.641875 4.613481 4.772163 41 H 3.893015 3.818175 2.738815 3.875535 3.820469 42 H 5.345593 6.097970 5.430692 6.173530 6.109564 43 H 4.877131 5.043949 4.688095 5.085037 5.399723 44 H 2.739814 1.091308 2.188558 2.812829 4.236298 45 H 3.312782 1.091497 2.178737 2.764247 4.187538 46 H 5.995618 4.196733 2.768770 2.164384 1.091919 47 H 6.786049 4.711302 3.502286 2.170086 1.092080 48 H 5.787707 4.240020 2.811283 2.173023 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737538 6.609165 5.702665 0.000000 20 C 3.595658 2.535438 1.474314 4.228442 0.000000 21 C 4.715909 3.024817 2.502026 3.721408 1.400895 22 C 5.973024 4.402657 3.774264 2.455101 2.421012 23 C 6.315639 5.195996 4.264348 1.438328 2.790115 24 C 5.539663 4.938896 3.764967 2.455422 2.420931 25 C 4.155423 3.758405 2.487089 3.722705 1.400266 26 C 3.861098 6.236588 5.760364 10.324583 6.780056 27 C 4.887743 7.254514 6.588930 10.604577 7.422734 28 C 6.137824 8.539381 7.938892 11.952573 8.804186 29 C 6.574855 8.973964 8.562236 12.974727 9.576885 30 C 5.853881 8.177508 7.947017 12.754514 9.093683 31 C 4.505687 6.812052 6.585292 11.493599 7.752663 32 H 6.794397 8.027934 7.129956 8.996362 7.234695 33 H 5.689545 7.596763 7.198249 11.304570 8.074361 34 H 2.498516 4.254649 3.238602 7.131604 3.837381 35 H 2.120638 4.258128 4.328278 9.804370 5.703435 36 H 3.489110 1.079825 2.209507 6.601060 2.936013 37 H 4.817917 2.735731 2.724553 4.588808 2.160536 38 H 6.862123 5.069347 4.649797 2.672808 3.405717 39 H 6.185191 5.879161 4.636420 2.673510 3.405666 40 H 3.775451 4.026356 2.685160 4.598348 2.150295 41 H 4.926458 7.183801 6.342029 9.873597 6.990624 42 H 7.640132 10.040751 9.640471 14.000256 10.650485 43 H 6.487057 8.716799 8.629861 13.627472 9.850507 44 H 3.345129 5.071576 4.942253 9.817323 6.063205 45 H 2.569448 3.921484 3.503309 8.052636 4.427162 46 H 2.756641 4.792195 4.175599 8.556182 5.070466 47 H 2.695590 4.495175 4.396665 9.427715 5.582093 48 H 3.437607 5.711942 5.400007 10.231279 6.522210 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791004 2.428474 1.398923 0.000000 25 C 2.416862 2.791649 2.407601 1.387000 0.000000 26 C 8.039706 9.088897 9.052708 7.960433 6.744946 27 C 8.742993 9.662105 9.429790 8.224133 7.130906 28 C 10.124855 11.048135 10.798519 9.574720 8.501724 29 C 10.856427 11.878746 11.758056 10.592740 9.439697 30 C 10.305051 11.424554 11.465018 10.395847 9.157451 31 C 8.941648 10.082131 10.177890 9.157419 7.889919 32 H 8.031685 8.485578 8.196316 7.411088 6.896001 33 H 9.086059 10.059225 10.122930 9.227756 8.162416 34 H 5.161051 6.046589 5.877830 4.761846 3.580747 35 H 6.797578 8.069323 8.395012 7.546211 6.170059 36 H 2.925181 4.245388 5.260728 5.278625 4.282397 37 H 1.084723 2.136001 3.387078 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408798 3.875633 39 H 3.875114 3.408974 2.155312 1.084138 2.150646 40 H 3.397181 3.875419 3.392464 2.145665 1.083807 41 H 8.332261 9.136745 8.770687 7.509930 6.517889 42 H 11.935849 12.948641 12.801985 11.617384 10.484457 43 H 11.011487 12.183022 12.309356 11.289485 10.019125 44 H 7.008724 8.169518 8.489999 7.733543 6.498901 45 H 5.361584 6.453529 6.740560 6.028539 4.845762 46 H 6.427439 7.413073 7.282458 6.126886 4.895398 47 H 6.781942 7.935324 8.076698 7.110747 5.798523 48 H 7.826861 8.927787 8.917615 7.806818 6.524838 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385550 0.000000 30 C 2.444230 2.791772 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384696 32 H 5.540765 5.471670 6.257561 7.030353 7.084585 33 H 3.038475 3.522507 3.890515 3.874889 3.430495 34 H 3.200153 3.616440 5.002470 5.883954 5.639437 35 H 2.741855 4.021312 4.968902 5.020348 4.064577 36 H 7.287551 8.328410 9.606750 10.007811 9.164821 37 H 8.326349 9.168275 10.531935 11.147223 10.472176 38 H 10.062385 10.680540 12.066691 12.865786 12.364973 39 H 8.198364 8.280098 9.582918 10.695516 10.638743 40 H 5.936225 6.206501 7.557935 8.548019 8.358882 41 H 2.150525 1.082298 2.147180 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166140 43 H 3.410011 3.874755 3.381178 2.166664 1.083612 44 H 2.743356 3.986071 4.912564 4.963866 4.030675 45 H 3.457079 4.471199 5.688119 6.112646 5.416165 46 H 3.348598 3.696525 4.803844 5.520230 5.293096 47 H 4.008414 4.732349 5.658980 5.992655 5.437889 48 H 2.668311 3.178569 3.940604 4.284060 3.914594 31 32 33 34 35 31 C 0.000000 32 H 6.387113 0.000000 33 H 2.975609 4.164453 0.000000 34 H 4.435081 4.943899 4.908525 0.000000 35 H 2.795159 7.125470 4.727476 3.521266 0.000000 36 H 7.803601 8.848440 8.522581 5.294953 5.201027 37 H 9.090494 8.496016 9.251914 5.689636 6.804105 38 H 11.009101 9.252771 10.899753 7.070276 8.938491 39 H 9.472645 7.447771 9.512657 5.041691 8.089524 40 H 7.147428 6.504710 7.574823 2.790630 5.628685 41 H 3.371744 5.127955 4.106723 3.184373 4.515705 42 H 3.388299 7.790166 4.636815 6.936790 6.027326 43 H 2.134361 7.878988 3.949427 6.557289 4.532517 44 H 2.796474 5.164339 2.700428 3.627721 2.583759 45 H 4.097985 4.600114 3.801252 2.521757 3.093849 46 H 4.290355 7.312753 6.170759 2.632723 3.062786 47 H 4.443578 8.541674 6.760765 3.904576 2.515625 48 H 3.114252 7.776424 5.645508 3.731975 2.484138 36 37 38 39 40 36 H 0.000000 37 H 2.306168 0.000000 38 H 4.709965 2.464868 0.000000 39 H 6.292956 4.959580 4.301173 0.000000 40 H 4.751907 4.297531 4.959421 2.479879 0.000000 41 H 8.260567 8.870315 10.178190 7.461118 5.545952 42 H 11.070023 12.230324 13.939961 11.681306 9.573502 43 H 9.652075 11.092741 13.090106 11.586766 9.265011 44 H 5.958078 7.007032 8.971809 8.262516 6.071507 45 H 4.827730 5.469975 7.274744 6.601164 4.537664 46 H 5.805233 6.863078 8.440608 6.355005 4.010116 47 H 5.388734 6.970698 8.869181 7.527346 5.132217 48 H 6.710771 8.106395 9.919731 8.072637 5.681710 41 42 43 44 45 41 H 0.000000 42 H 4.286824 0.000000 43 H 4.957011 2.529591 0.000000 44 H 4.479965 5.961036 4.502699 0.000000 45 H 4.552114 7.167959 6.064815 1.778415 0.000000 46 H 3.525011 6.483665 6.129864 4.755639 4.375159 47 H 4.897469 6.913618 6.022613 4.918734 4.847415 48 H 3.518086 5.187037 4.626089 4.443801 4.750878 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775862 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361363 0.0722607 0.0650451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9200676618 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000018 -0.000031 0.000034 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1009. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3228 384. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 4.24D-15 for 1278 224. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000218 -0.000003463 -0.000001588 2 9 -0.000001061 -0.000001333 -0.000000191 3 9 0.000001274 0.000003468 0.000001132 4 8 0.000000572 0.000000805 0.000000669 5 7 -0.000003044 0.000001227 0.000001269 6 7 -0.000002075 0.000001751 0.000001649 7 7 -0.000003582 0.000002652 0.000002707 8 7 0.000000649 -0.000001142 -0.000000691 9 7 0.000001055 0.000001222 -0.000000027 10 6 -0.000002428 0.000002311 0.000001615 11 6 -0.000002969 0.000000785 0.000001190 12 6 -0.000000950 -0.000000505 0.000000080 13 6 -0.000000485 0.000000006 0.000000460 14 6 0.000001439 -0.000000779 -0.000000647 15 6 0.000001888 -0.000000996 -0.000000991 16 6 0.000000139 -0.000001876 -0.000000726 17 6 -0.000000016 -0.000002998 -0.000001075 18 6 0.000000483 -0.000001719 -0.000001377 19 6 0.000001299 0.000000712 0.000000208 20 6 0.000000454 -0.000001094 -0.000000465 21 6 0.000000094 -0.000001758 -0.000000906 22 6 0.000000158 -0.000001101 -0.000000755 23 6 0.000000919 0.000000002 -0.000000046 24 6 0.000001049 0.000000940 -0.000000492 25 6 0.000001609 -0.000000097 -0.000000356 26 6 0.000000185 0.000000512 -0.000000226 27 6 0.000000812 0.000001608 0.000000674 28 6 0.000000603 0.000002283 0.000000646 29 6 0.000000459 0.000001556 0.000000423 30 6 -0.000000262 0.000000148 0.000000387 31 6 -0.000000513 -0.000000248 -0.000000228 32 1 -0.000003146 0.000003328 0.000002580 33 1 -0.000002702 0.000001202 0.000001325 34 1 0.000000450 0.000000772 -0.000000165 35 1 0.000000177 -0.000001885 -0.000001009 36 1 -0.000000026 -0.000003897 -0.000001636 37 1 -0.000000511 -0.000002627 -0.000001049 38 1 -0.000000167 -0.000001649 -0.000000626 39 1 0.000002047 0.000001617 0.000000165 40 1 0.000001654 0.000000590 -0.000000263 41 1 0.000000981 0.000002494 0.000000762 42 1 0.000000372 0.000001860 0.000000783 43 1 -0.000000849 -0.000000382 0.000000117 44 1 -0.000002211 -0.000001015 0.000000081 45 1 -0.000001839 -0.000000685 0.000000272 46 1 0.000002701 -0.000000098 -0.000000911 47 1 0.000002709 -0.000001815 -0.000001646 48 1 0.000002388 -0.000000689 -0.000001103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003897 RMS 0.000001457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000575 RMS 0.000000128 Search for a local minimum. Step number 38 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 38 DE= -1.86D-11 DEPred=-4.48D-11 R= 4.16D-01 Trust test= 4.16D-01 RLast= 1.95D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00157 0.00263 0.00297 0.00342 0.00689 Eigenvalues --- 0.00860 0.00988 0.01279 0.01325 0.01631 Eigenvalues --- 0.01707 0.01798 0.01872 0.02089 0.02101 Eigenvalues --- 0.02150 0.02159 0.02187 0.02195 0.02203 Eigenvalues --- 0.02208 0.02212 0.02223 0.02232 0.02238 Eigenvalues --- 0.02253 0.02263 0.02270 0.02289 0.02398 Eigenvalues --- 0.02432 0.02489 0.02926 0.03711 0.04550 Eigenvalues --- 0.04787 0.05127 0.05415 0.05547 0.05580 Eigenvalues --- 0.05663 0.05976 0.06677 0.06875 0.07329 Eigenvalues --- 0.07637 0.08457 0.08585 0.09459 0.12673 Eigenvalues --- 0.15454 0.15525 0.15855 0.15947 0.15980 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16008 Eigenvalues --- 0.16017 0.16059 0.16149 0.17139 0.17283 Eigenvalues --- 0.18931 0.19498 0.21069 0.22029 0.22081 Eigenvalues --- 0.22858 0.22934 0.23279 0.23602 0.24039 Eigenvalues --- 0.24570 0.24654 0.24827 0.24915 0.24999 Eigenvalues --- 0.25060 0.25198 0.25695 0.25954 0.26720 Eigenvalues --- 0.28150 0.29415 0.29544 0.30606 0.31408 Eigenvalues --- 0.33180 0.34133 0.34481 0.34590 0.34638 Eigenvalues --- 0.34698 0.34932 0.34964 0.35338 0.35435 Eigenvalues --- 0.35493 0.35532 0.35546 0.35581 0.35588 Eigenvalues --- 0.35654 0.35802 0.36083 0.36413 0.37534 Eigenvalues --- 0.38581 0.39281 0.40029 0.42219 0.42549 Eigenvalues --- 0.43133 0.43708 0.45822 0.46065 0.46577 Eigenvalues --- 0.46794 0.46967 0.47317 0.47377 0.47742 Eigenvalues --- 0.48064 0.49342 0.50470 0.51375 0.52354 Eigenvalues --- 0.53063 0.53671 0.54127 0.56182 0.60176 Eigenvalues --- 0.64972 0.68286 1.30185 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-2.01225043D-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: 0.52041 0.47959 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003575 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27812 -0.00000 -0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 0.00000 0.00000 0.00000 0.00000 3.24509 R3 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R4 2.53827 -0.00000 -0.00000 0.00000 -0.00000 2.53827 R5 2.65472 0.00000 -0.00000 0.00000 0.00000 2.65472 R6 1.84069 -0.00000 -0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 0.00000 0.00000 0.00000 0.00000 2.54744 R8 2.54279 -0.00000 0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 -0.00000 -0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R11 2.56916 -0.00000 -0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 0.00000 -0.00000 0.00000 0.00000 2.49454 R13 2.45928 -0.00000 0.00000 -0.00000 0.00000 2.45928 R14 2.61010 -0.00000 -0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 -0.00000 -0.00000 -0.00000 -0.00000 2.18792 R16 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R17 2.04379 -0.00000 -0.00000 0.00000 -0.00000 2.04379 R18 2.92940 -0.00000 -0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.94809 -0.00000 -0.00000 -0.00000 -0.00000 2.94809 R22 2.87996 0.00000 0.00000 0.00000 0.00000 2.87996 R23 2.89993 0.00000 -0.00000 0.00000 0.00000 2.89993 R24 2.84705 0.00000 -0.00000 0.00000 0.00000 2.84705 R25 2.06562 0.00000 -0.00000 0.00000 0.00000 2.06562 R26 2.06343 0.00000 0.00000 0.00000 0.00000 2.06343 R27 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58320 0.00000 0.00000 -0.00000 0.00000 2.58320 R30 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R31 2.78605 -0.00000 -0.00000 -0.00000 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-0.00022 D98 -3.13421 0.00000 0.00000 0.00000 0.00000 -3.13421 D99 3.13807 -0.00000 -0.00000 -0.00000 -0.00000 3.13807 D100 0.00408 0.00000 -0.00000 -0.00000 -0.00000 0.00408 D101 -3.11013 0.00000 -0.00000 -0.00000 -0.00000 -3.11013 D102 0.02546 -0.00000 -0.00000 -0.00000 -0.00000 0.02546 D103 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D104 3.13583 -0.00000 -0.00000 -0.00000 -0.00000 3.13583 D105 -0.02050 0.00000 0.00000 0.00000 0.00000 -0.02050 D106 3.10838 -0.00000 0.00000 -0.00000 0.00000 3.10838 D107 -3.13041 0.00000 0.00000 0.00000 0.00000 -3.13041 D108 -0.00154 -0.00000 -0.00000 -0.00000 -0.00000 -0.00154 D109 3.14065 -0.00000 -0.00000 0.00000 -0.00000 3.14065 D110 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D111 0.00507 0.00000 0.00000 0.00000 0.00000 0.00507 D112 -3.13437 0.00000 0.00000 0.00000 0.00000 -3.13437 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D114 -0.00006 0.00000 0.00000 -0.00000 0.00000 -0.00006 D115 -0.00135 -0.00000 -0.00000 -0.00000 -0.00000 -0.00135 D116 3.13938 -0.00000 -0.00000 -0.00000 -0.00000 3.13938 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D119 -3.14066 0.00000 0.00000 -0.00000 0.00000 -3.14066 D120 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 D121 3.13044 -0.00000 -0.00000 -0.00000 -0.00000 3.13044 D122 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D123 -0.01003 -0.00000 -0.00000 -0.00000 -0.00000 -0.01003 D124 -3.13907 0.00000 0.00000 0.00000 0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000223 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-4.433173D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963055 7.943644 6.660936 2 9 0 -2.017627 10.800379 2.891132 3 9 0 2.343925 9.541029 -0.062677 4 8 0 1.107467 8.410671 4.434442 5 7 0 1.136150 11.165375 5.059631 6 7 0 2.178851 10.894587 5.869988 7 7 0 2.712414 12.542382 4.419276 8 7 0 -0.481841 7.355697 6.489843 9 7 0 3.710798 4.230029 12.044747 10 6 0 3.096929 11.744518 5.450736 11 6 0 1.473344 12.143690 4.199512 12 6 0 -0.086396 10.390976 5.135927 13 6 0 -0.045356 9.171868 4.179309 14 6 0 -1.329325 8.305116 4.363564 15 6 0 -1.300540 7.076321 3.444783 16 6 0 -1.461617 7.858343 5.796295 17 6 0 -2.194846 7.254265 8.033335 18 6 0 -0.875560 7.013303 7.768701 19 6 0 2.937363 4.702984 11.324601 20 6 0 0.107871 6.426484 8.697199 21 6 0 -0.142394 6.376790 10.074661 22 6 0 0.779888 5.809667 10.939792 23 6 0 1.975704 5.289844 10.430400 24 6 0 2.242076 5.342120 9.058066 25 6 0 1.310289 5.908319 8.200769 26 6 0 0.057527 9.665801 2.741239 27 6 0 1.171731 9.358328 1.961515 28 6 0 1.260267 9.850200 0.668263 29 6 0 0.278755 10.647976 0.102635 30 6 0 -0.837667 10.960976 0.871638 31 6 0 -0.925919 10.468054 2.162614 32 1 0 4.074878 11.795168 5.907738 33 1 0 0.791953 12.527172 3.452286 34 1 0 0.984172 7.984363 5.301527 35 1 0 -2.195669 8.924078 4.116270 36 1 0 -2.751499 7.048863 8.935537 37 1 0 -1.056081 6.799227 10.478825 38 1 0 0.585243 5.774268 12.005618 39 1 0 3.171141 4.938436 8.671761 40 1 0 1.505866 5.946594 7.135441 41 1 0 1.964088 8.743465 2.368310 42 1 0 0.391092 11.011747 -0.911545 43 1 0 -1.638645 11.581006 0.486651 44 1 0 -0.933316 11.037683 4.900445 45 1 0 -0.173308 10.049981 6.169142 46 1 0 -0.411215 6.478189 3.653657 47 1 0 -2.187151 6.460172 3.608851 48 1 0 -1.280116 7.382861 2.396572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823505 0.000000 3 F 8.713361 5.416095 0.000000 4 O 4.663104 4.225958 4.799023 0.000000 5 N 5.454100 3.844726 5.507746 2.824903 0.000000 6 N 5.981041 5.147124 6.087354 3.062432 1.348047 7 N 7.640968 5.267171 5.406645 4.432507 2.188793 8 N 2.555657 5.212984 7.462985 2.804201 4.379160 9 N 9.344340 12.640136 13.291531 9.064869 10.174463 10 C 7.254973 5.796693 5.984990 4.013147 2.081592 11 C 6.586397 3.962728 5.069321 3.758256 1.345587 12 C 4.073113 2.989376 5.801237 2.416401 1.449184 13 C 4.022434 2.863792 4.882559 1.404818 2.478910 14 C 2.842122 2.977945 5.883184 2.440107 3.839812 15 C 3.722882 3.832669 5.626649 2.925477 5.026486 16 C 1.734703 4.171894 7.186177 2.959714 4.269371 17 C 1.717227 6.248887 9.559034 5.019420 5.935927 18 C 2.539747 6.279884 8.836570 4.123386 5.350303 19 C 8.189419 11.526212 12.386644 8.035530 9.179145 20 C 3.984812 7.573580 9.562204 4.807004 6.061876 21 C 4.697305 8.642206 10.906870 6.124614 7.050939 22 C 6.072239 9.874930 11.722781 7.013709 7.961584 23 C 6.755950 10.156439 11.327525 6.815050 8.004491 24 C 6.293453 9.271933 10.041373 5.664031 7.149885 25 C 4.977459 7.949813 9.085677 4.526380 6.126476 26 C 5.239634 2.369810 3.620101 2.354711 2.964303 27 C 6.417348 3.621561 2.346225 2.649067 3.586783 28 C 7.575193 4.072907 1.343195 4.034811 4.585762 29 C 7.799619 3.615565 2.348954 4.945386 5.057137 30 C 6.865679 2.344451 3.607177 4.793869 4.634331 31 C 5.545942 1.353885 4.062410 3.678136 3.623685 32 H 8.058166 6.870817 6.612352 4.736132 3.122827 33 H 6.738268 3.345212 4.866275 4.243791 2.134601 34 H 4.174956 4.769774 5.748637 0.974052 3.193814 35 H 2.832924 2.247926 6.200979 3.357905 4.124847 36 H 2.453406 7.151733 10.636827 6.083255 6.861642 37 H 4.418429 8.631737 11.410556 6.619083 7.296354 38 H 6.772166 10.728960 12.764215 8.034055 8.809895 39 H 7.120608 9.731463 9.907500 5.854062 7.480872 40 H 4.917786 7.347679 8.089203 3.677743 5.628619 41 H 6.583548 4.512016 2.586519 2.261295 3.714073 42 H 8.832102 4.506323 2.587884 5.988186 6.019440 43 H 7.287404 2.556273 4.508229 5.759966 5.365108 44 H 4.097835 2.295514 6.132933 3.359039 2.079503 45 H 3.530043 3.835357 6.740257 2.708673 2.046900 46 H 4.207514 4.673685 5.548236 2.578858 5.132331 47 H 3.481083 4.402415 6.595639 3.916702 5.940373 48 H 4.618611 3.530997 4.882547 3.303008 5.218969 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470709 6.433678 0.000000 9 N 9.213623 11.324301 7.629219 0.000000 10 C 1.319479 1.359539 5.757524 10.016256 0.000000 11 C 2.201929 1.320056 5.656257 11.365736 2.088283 12 C 2.433889 3.602149 3.346996 10.005386 3.473433 13 C 3.282263 4.361565 2.971122 10.019760 4.255468 14 C 4.613238 5.856038 2.478041 10.050361 5.709917 15 C 5.706745 6.850640 3.165551 10.352501 6.719646 16 C 4.741014 6.423313 1.301393 8.886039 6.000176 17 C 6.087794 8.068879 2.308038 7.753326 7.405071 18 C 5.291399 7.393438 1.381205 6.860457 6.598335 19 C 8.286379 10.449415 6.488661 1.157800 9.171203 20 C 5.678558 7.904966 2.466499 5.386240 6.910534 21 C 6.593780 8.840127 3.731542 4.830830 7.790148 22 C 7.315492 9.569809 4.876906 3.508051 8.409571 23 C 7.228538 9.448580 5.082840 2.596128 8.229035 24 C 6.402947 8.578075 4.250881 3.509153 7.398264 25 C 5.572235 7.763790 2.869477 4.832730 6.694474 26 C 3.974795 4.258985 4.436162 11.377578 4.571695 27 C 4.318628 4.307261 5.220210 11.593873 4.644885 28 C 5.384467 4.840112 6.568735 12.923460 5.462034 29 C 6.077297 5.305173 7.225928 13.985099 6.143833 30 C 5.838433 5.262097 6.684975 13.814216 6.087949 31 C 4.854498 4.757397 5.348727 12.572536 5.350178 32 H 2.099379 2.151779 6.388383 9.748168 1.080648 33 H 3.230186 2.150226 6.131350 12.296042 3.149486 34 H 3.196843 4.953860 1.989098 8.185386 4.315643 35 H 5.108312 6.105180 3.321276 10.944460 6.143881 36 H 6.963873 8.968262 3.350659 7.705472 8.270256 37 H 6.962624 9.159887 4.068339 5.637024 8.184441 38 H 8.148815 10.386761 5.836382 3.486446 9.215147 39 H 6.656599 8.724338 4.893689 3.488568 7.530158 40 H 5.151399 7.234482 2.520584 5.648859 6.243848 41 H 4.115239 4.381577 4.989540 10.819221 4.448707 42 H 7.014199 6.012406 8.301160 14.995921 6.952490 43 H 6.635116 5.943189 7.431672 14.705203 6.862545 44 H 3.262831 3.973285 4.035720 10.906558 4.128596 45 H 2.517043 4.195413 2.730789 9.136786 3.752601 46 H 5.578991 6.864232 2.969673 9.615384 6.578054 47 H 6.621084 7.852122 3.465568 10.532031 7.696646 48 H 6.030032 6.830248 4.170474 11.310918 6.892785 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337452 1.550170 0.000000 14 C 4.755682 2.547985 1.560059 0.000000 15 C 5.826000 3.914211 2.550751 1.534577 0.000000 16 C 5.433960 2.956611 2.519085 1.506594 2.483368 17 C 7.215282 4.762299 4.811551 3.914158 4.678275 18 C 6.676626 4.354647 4.269939 3.670101 4.345210 19 C 10.405496 8.932864 8.939952 8.923901 9.256570 20 C 7.401362 5.332691 5.288851 4.937123 5.476658 21 C 8.389584 6.364583 6.525110 6.143604 6.766530 22 C 9.275350 7.444709 7.595364 7.343216 7.880848 23 C 9.276397 7.635787 7.630919 7.538009 7.919856 24 C 8.393918 6.804110 6.610718 6.600955 6.860505 25 C 7.410566 5.606977 5.353565 5.237971 5.549780 26 C 3.204844 2.506216 1.524008 2.531158 3.007446 27 C 3.585784 3.567371 2.536667 3.624138 3.676923 28 C 4.216067 4.697442 3.806866 4.769541 4.686278 29 C 4.522013 5.053059 4.347782 5.121565 5.140121 30 C 4.220703 4.367318 3.843092 4.414620 4.682507 31 C 3.565553 3.090522 2.553928 3.112108 3.645291 32 H 3.131690 4.459109 5.181264 6.615916 7.564971 33 H 1.081526 2.858230 3.533796 4.812069 5.838695 34 H 4.330557 2.639190 1.931183 2.516928 3.080901 35 H 4.882058 2.764149 2.165461 1.093078 2.160176 36 H 8.138581 5.719225 5.869589 4.950120 5.679298 37 H 8.625025 6.510569 6.806974 6.303870 7.043741 38 H 10.114027 8.304080 8.555259 8.274765 8.862247 39 H 8.648655 7.269379 6.960599 7.081617 7.203318 40 H 6.857459 5.126976 4.641917 4.613484 4.772123 41 H 3.893027 3.818177 2.738816 3.875534 3.820466 42 H 5.345602 6.097972 5.430693 6.173529 6.109565 43 H 4.877132 5.043948 4.688095 5.085036 5.399726 44 H 2.739812 1.091309 2.188556 2.812826 4.236296 45 H 3.312782 1.091497 2.178737 2.764244 4.187534 46 H 5.995617 4.196729 2.768767 2.164384 1.091919 47 H 6.786051 4.711300 3.502286 2.170087 1.092080 48 H 5.787713 4.240021 2.811286 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737537 6.609163 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715905 3.024819 2.502026 3.721408 1.400894 22 C 5.973021 4.402658 3.774264 2.455102 2.421011 23 C 6.315638 5.195994 4.264347 1.438328 2.790114 24 C 5.539663 4.938891 3.764966 2.455422 2.420930 25 C 4.155424 3.758400 2.487088 3.722705 1.400266 26 C 3.861098 6.236583 5.760362 10.324588 6.780057 27 C 4.887742 7.254511 6.588927 10.604578 7.422732 28 C 6.137823 8.539378 7.938889 11.952574 8.804184 29 C 6.574855 8.973961 8.562234 12.974731 9.576885 30 C 5.853879 8.177503 7.947015 12.754519 9.093683 31 C 4.505686 6.812047 6.585290 11.493606 7.752664 32 H 6.794394 8.027914 7.129955 8.996412 7.234709 33 H 5.689545 7.596744 7.198249 11.304603 8.074372 34 H 2.498512 4.254641 3.238597 7.131607 3.837379 35 H 2.120639 4.258131 4.328279 9.804371 5.703436 36 H 3.489110 1.079825 2.209507 6.601055 2.936011 37 H 4.817911 2.735738 2.724553 4.588809 2.160536 38 H 6.862119 5.069350 4.649797 2.672808 3.405716 39 H 6.185193 5.879156 4.636419 2.673509 3.405666 40 H 3.775453 4.026348 2.685158 4.598349 2.150295 41 H 4.926458 7.183798 6.342026 9.873596 6.990621 42 H 7.640132 10.040748 9.640468 14.000259 10.650484 43 H 6.487055 8.716793 8.629859 13.627479 9.850508 44 H 3.345124 5.071559 4.942253 9.817349 6.063214 45 H 2.569442 3.921461 3.503307 8.052665 4.427173 46 H 2.756641 4.792203 4.175590 8.556150 5.070447 47 H 2.695588 4.495186 4.396655 9.427680 5.582073 48 H 3.437607 5.711949 5.400001 10.231255 6.522198 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428474 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039692 9.088886 9.052712 7.960451 6.744965 27 C 8.742977 9.662091 9.429791 8.224148 7.130922 28 C 10.124839 11.048122 10.798519 9.574734 8.501739 29 C 10.856413 11.878735 11.758058 10.592756 9.439713 30 C 10.305038 11.424544 11.465022 10.395864 9.157468 31 C 8.941635 10.082123 10.177895 9.157437 7.889938 32 H 8.031653 8.485562 8.196356 7.411178 6.896081 33 H 9.086036 10.059213 10.122957 9.227817 8.162473 34 H 5.161032 6.046575 5.877831 4.761865 3.580770 35 H 6.797576 8.069322 8.395013 7.546215 6.170063 36 H 2.925186 4.245390 5.260723 5.278615 4.282388 37 H 1.084724 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875114 3.408974 2.155312 1.084138 2.150646 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332243 9.136729 8.770686 7.509945 6.517905 42 H 11.935835 12.948629 12.801987 11.617399 10.484472 43 H 11.011474 12.183013 12.309361 11.289502 10.019141 44 H 7.008708 8.169512 8.490020 7.733587 6.498944 45 H 5.361564 6.453522 6.740584 6.028592 4.845816 46 H 6.427429 7.413057 7.282430 6.126846 4.895360 47 H 6.781938 7.935312 8.076667 7.110699 5.798477 48 H 7.826854 8.927775 8.917593 7.806790 6.524812 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540760 5.471666 6.257558 7.030349 7.084581 33 H 3.038488 3.522528 3.890538 3.874908 3.430507 34 H 3.200153 3.616441 5.002471 5.883955 5.639437 35 H 2.741853 4.021309 4.968898 5.020345 4.064574 36 H 7.287546 8.328406 9.606747 10.007807 9.164816 37 H 8.326320 9.168245 10.531906 11.147195 10.472149 38 H 10.062367 10.680518 12.066669 12.865767 12.364955 39 H 8.198394 8.280127 9.582946 10.695544 10.638772 40 H 5.936261 6.206536 7.557966 8.548049 8.358912 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874755 3.381178 2.166664 1.083613 44 H 2.743356 3.986072 4.912565 4.963866 4.030673 45 H 3.457080 4.471202 5.688122 6.112648 5.416165 46 H 3.348597 3.696521 4.803841 5.520230 5.293097 47 H 4.008415 4.732348 5.658979 5.992658 5.437894 48 H 2.668314 3.178568 3.940604 4.284063 3.914600 31 32 33 34 35 31 C 0.000000 32 H 6.387108 0.000000 33 H 2.975618 4.164453 0.000000 34 H 4.435081 4.943904 4.908539 0.000000 35 H 2.795156 7.125467 4.727478 3.521262 0.000000 36 H 7.803595 8.848412 8.522556 5.294944 5.201030 37 H 9.090467 8.495941 9.251856 5.689604 6.804099 38 H 11.009085 9.252725 10.899721 7.070254 8.938489 39 H 9.472675 7.447909 9.512748 5.041725 8.089530 40 H 7.147460 6.504836 7.574913 2.790682 5.628691 41 H 3.371744 5.127950 4.106743 3.184374 4.515702 42 H 3.388299 7.790163 4.636833 6.936790 6.027322 43 H 2.134360 7.878984 3.949433 6.557289 4.532513 44 H 2.796472 5.164341 2.700425 3.627725 2.583756 45 H 4.097985 4.600119 3.801251 2.521764 3.093847 46 H 4.290356 7.312741 6.170767 2.632706 3.062786 47 H 4.443583 8.541667 6.760774 3.904562 2.515627 48 H 3.114258 7.776419 5.645523 3.731966 2.484139 36 37 38 39 40 36 H 0.000000 37 H 2.306187 0.000000 38 H 4.709972 2.464869 0.000000 39 H 6.292945 4.959580 4.301173 0.000000 40 H 4.751894 4.297531 4.959421 2.479880 0.000000 41 H 8.260564 8.870284 10.178165 7.461148 5.545989 42 H 11.070020 12.230297 13.939941 11.681333 9.573530 43 H 9.652069 11.092715 13.090090 11.586794 9.265039 44 H 5.958057 7.006989 8.971791 8.262579 6.071573 45 H 4.827703 5.469923 7.274721 6.601238 4.537747 46 H 5.805244 6.863077 8.440597 6.354958 4.010064 47 H 5.388750 6.970711 8.869178 7.527286 5.132151 48 H 6.710781 8.106394 9.919722 8.072602 5.681676 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479966 5.961036 4.502696 0.000000 45 H 4.552118 7.167961 6.064813 1.778415 0.000000 46 H 3.525006 6.483665 6.129866 4.755634 4.375153 47 H 4.897465 6.913621 6.022619 4.918733 4.847410 48 H 3.518082 5.187040 4.626095 4.443802 4.750878 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361365 0.0722605 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9198741284 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000001 0.000014 -0.000017 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2911. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2374 722. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2254 854. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000083 -0.000003379 -0.000001526 2 9 -0.000001040 -0.000001425 -0.000000320 3 9 0.000001341 0.000003436 0.000001128 4 8 0.000000555 0.000001006 0.000000276 5 7 -0.000002273 0.000000821 0.000001149 6 7 -0.000002352 0.000001596 0.000001443 7 7 -0.000003239 0.000002471 0.000002201 8 7 0.000000686 -0.000001015 -0.000000698 9 7 0.000001229 0.000001223 0.000000174 10 6 -0.000002971 0.000002554 0.000002004 11 6 -0.000002769 0.000001403 0.000001469 12 6 -0.000001534 -0.000000269 0.000000377 13 6 -0.000000076 0.000000010 0.000000007 14 6 0.000000625 -0.000001217 -0.000000740 15 6 0.000002143 -0.000000919 -0.000001080 16 6 0.000000397 -0.000001743 -0.000000992 17 6 0.000000022 -0.000003056 -0.000001393 18 6 0.000000445 -0.000001789 -0.000000928 19 6 0.000001065 0.000000704 -0.000000044 20 6 0.000000583 -0.000001139 -0.000000659 21 6 0.000000039 -0.000001768 -0.000000793 22 6 0.000000206 -0.000001165 -0.000000598 23 6 0.000000945 0.000000065 -0.000000251 24 6 0.000001459 0.000000718 -0.000000103 25 6 0.000001290 0.000000118 -0.000000369 26 6 0.000000077 0.000000554 0.000000193 27 6 0.000000665 0.000001778 0.000000584 28 6 0.000000795 0.000002208 0.000000765 29 6 0.000000241 0.000001496 0.000000590 30 6 -0.000000344 0.000000245 0.000000208 31 6 -0.000000406 -0.000000221 0.000000049 32 1 -0.000003215 0.000003306 0.000002479 33 1 -0.000002866 0.000001004 0.000001322 34 1 0.000000561 0.000000640 0.000000136 35 1 0.000000204 -0.000001953 -0.000000930 36 1 -0.000000068 -0.000003843 -0.000001707 37 1 -0.000000489 -0.000002743 -0.000001074 38 1 -0.000000192 -0.000001671 -0.000000680 39 1 0.000001978 0.000001705 0.000000148 40 1 0.000001681 0.000000612 -0.000000263 41 1 0.000001082 0.000002378 0.000000743 42 1 0.000000356 0.000001883 0.000000733 43 1 -0.000000749 -0.000000381 0.000000065 44 1 -0.000002093 -0.000001004 0.000000194 45 1 -0.000001709 -0.000000674 0.000000250 46 1 0.000002636 -0.000000178 -0.000000898 47 1 0.000002676 -0.000001776 -0.000001640 48 1 0.000002318 -0.000000606 -0.000000998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003843 RMS 0.000001444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000141 RMS 0.000000029 Search for a local minimum. Step number 39 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 39 DE= 9.09D-12 DEPred=-4.43D-11 R=-2.05D-01 Trust test=-2.05D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00155 0.00212 0.00290 0.00325 0.00685 Eigenvalues --- 0.00874 0.00987 0.01273 0.01380 0.01632 Eigenvalues --- 0.01708 0.01798 0.01872 0.02087 0.02101 Eigenvalues --- 0.02150 0.02159 0.02187 0.02194 0.02204 Eigenvalues --- 0.02207 0.02212 0.02222 0.02232 0.02237 Eigenvalues --- 0.02256 0.02265 0.02271 0.02288 0.02394 Eigenvalues --- 0.02427 0.02489 0.02935 0.03766 0.04556 Eigenvalues --- 0.04805 0.05123 0.05436 0.05551 0.05569 Eigenvalues --- 0.05664 0.05998 0.06662 0.06870 0.07481 Eigenvalues --- 0.07633 0.08435 0.08614 0.09503 0.12712 Eigenvalues --- 0.15436 0.15551 0.15909 0.15952 0.15982 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16008 Eigenvalues --- 0.16020 0.16058 0.16168 0.17147 0.17240 Eigenvalues --- 0.18917 0.19778 0.21106 0.22026 0.22082 Eigenvalues --- 0.22737 0.22946 0.23315 0.23633 0.24050 Eigenvalues --- 0.24588 0.24646 0.24836 0.24921 0.24999 Eigenvalues --- 0.25051 0.25224 0.25891 0.25960 0.26673 Eigenvalues --- 0.28337 0.29401 0.29580 0.30641 0.31473 Eigenvalues --- 0.33186 0.34163 0.34430 0.34585 0.34623 Eigenvalues --- 0.34718 0.34924 0.34979 0.35340 0.35443 Eigenvalues --- 0.35494 0.35542 0.35546 0.35583 0.35594 Eigenvalues --- 0.35656 0.35815 0.36085 0.36355 0.37586 Eigenvalues --- 0.38642 0.39397 0.40108 0.42268 0.42553 Eigenvalues --- 0.43126 0.43711 0.45823 0.46119 0.46564 Eigenvalues --- 0.46896 0.46980 0.47341 0.47505 0.47751 Eigenvalues --- 0.48070 0.49550 0.50536 0.51555 0.52421 Eigenvalues --- 0.53071 0.53682 0.54157 0.56211 0.60183 Eigenvalues --- 0.64959 0.68337 1.30365 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-2.15282985D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.70806 0.29194 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001098 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 -0.00000 0.00000 -0.00000 0.00000 3.27811 R2 3.24509 -0.00000 -0.00000 0.00000 -0.00000 3.24509 R3 2.55847 0.00000 -0.00000 0.00000 -0.00000 2.55847 R4 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 0.00000 -0.00000 0.00000 0.00000 2.65472 R6 1.84069 0.00000 0.00000 -0.00000 0.00000 1.84069 R7 2.54744 -0.00000 -0.00000 0.00000 -0.00000 2.54744 R8 2.54279 0.00000 0.00000 -0.00000 0.00000 2.54279 R9 2.73856 -0.00000 0.00000 -0.00000 0.00000 2.73856 R10 2.49345 -0.00000 -0.00000 0.00000 -0.00000 2.49345 R11 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 0.00000 -0.00000 0.00000 0.00000 2.49454 R13 2.45928 0.00000 -0.00000 0.00000 -0.00000 2.45928 R14 2.61010 0.00000 0.00000 -0.00000 0.00000 2.61010 R15 2.18792 0.00000 0.00000 -0.00000 0.00000 2.18792 R16 2.04213 -0.00000 -0.00000 0.00000 -0.00000 2.04213 R17 2.04379 0.00000 0.00000 0.00000 0.00000 2.04379 R18 2.92940 0.00000 0.00000 -0.00000 0.00000 2.92940 R19 2.06227 0.00000 -0.00000 0.00000 -0.00000 2.06227 R20 2.06263 0.00000 -0.00000 0.00000 -0.00000 2.06263 R21 2.94809 0.00000 0.00000 -0.00000 0.00000 2.94809 R22 2.87996 0.00000 -0.00000 0.00000 -0.00000 2.87996 R23 2.89993 -0.00000 -0.00000 0.00000 0.00000 2.89993 R24 2.84705 -0.00000 -0.00000 0.00000 0.00000 2.84705 R25 2.06562 -0.00000 -0.00000 0.00000 0.00000 2.06562 R26 2.06343 0.00000 -0.00000 0.00000 0.00000 2.06343 R27 2.06373 -0.00000 0.00000 -0.00000 0.00000 2.06373 R28 2.06416 0.00000 -0.00000 0.00000 -0.00000 2.06416 R29 2.58320 0.00000 -0.00000 0.00000 0.00000 2.58320 R30 2.04057 -0.00000 -0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 0.00000 0.00000 0.00000 0.00000 2.78605 R32 2.71805 -0.00000 -0.00000 -0.00000 -0.00000 2.71805 R33 2.64731 0.00000 0.00000 -0.00000 0.00000 2.64731 R34 2.64612 0.00000 -0.00000 0.00000 0.00000 2.64612 R35 2.61895 0.00000 -0.00000 -0.00000 -0.00000 2.61895 R36 2.04983 -0.00000 -0.00000 0.00000 -0.00000 2.04983 R37 2.64540 0.00000 0.00000 0.00000 0.00000 2.64540 R38 2.04852 0.00000 -0.00000 0.00000 -0.00000 2.04852 R39 2.64358 -0.00000 -0.00000 0.00000 -0.00000 2.64358 R40 2.62105 0.00000 0.00000 -0.00000 0.00000 2.62105 R41 2.04872 0.00000 -0.00000 0.00000 -0.00000 2.04872 R42 2.04810 0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63477 -0.00000 0.00000 -0.00000 -0.00000 2.63477 R44 2.63587 -0.00000 -0.00000 0.00000 -0.00000 2.63587 R45 2.62003 -0.00000 -0.00000 0.00000 -0.00000 2.62003 R46 2.04525 0.00000 0.00000 -0.00000 0.00000 2.04525 R47 2.61831 0.00000 0.00000 -0.00000 0.00000 2.61831 R48 2.62919 -0.00000 -0.00000 0.00000 0.00000 2.62919 R49 2.04712 0.00000 0.00000 -0.00000 0.00000 2.04712 R50 2.61669 0.00000 0.00000 -0.00000 0.00000 2.61669 R51 2.04773 -0.00000 -0.00000 0.00000 -0.00000 2.04773 A1 1.56220 0.00000 -0.00000 0.00000 0.00000 1.56220 A2 1.87019 -0.00000 -0.00000 -0.00000 -0.00000 1.87019 A3 1.91396 -0.00000 0.00000 -0.00000 0.00000 1.91396 A4 2.11010 0.00000 -0.00000 0.00000 -0.00000 2.11010 A5 2.25696 -0.00000 0.00000 -0.00000 0.00000 2.25696 A6 1.79034 -0.00000 -0.00000 0.00000 0.00000 1.79034 A7 1.78701 -0.00000 -0.00000 0.00000 -0.00000 1.78701 A8 1.95473 0.00000 0.00000 0.00000 0.00000 1.95474 A9 2.00678 0.00000 0.00000 -0.00000 0.00000 2.00678 A10 2.12408 -0.00000 0.00000 -0.00000 0.00000 2.12408 A11 2.15231 -0.00000 -0.00000 0.00000 -0.00000 2.15231 A12 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A13 2.14307 0.00000 -0.00000 0.00000 -0.00000 2.14307 A14 2.21343 0.00000 0.00000 -0.00000 0.00000 2.21343 A15 1.94488 -0.00000 -0.00000 0.00000 -0.00000 1.94488 A16 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A17 1.85871 0.00000 -0.00000 0.00000 -0.00000 1.85871 A18 1.93203 0.00000 0.00000 -0.00000 0.00000 1.93203 A19 1.91832 0.00000 0.00000 -0.00000 -0.00000 1.91832 A20 1.90455 -0.00000 0.00000 -0.00000 0.00000 1.90455 A21 1.91323 -0.00000 -0.00000 -0.00000 -0.00000 1.91323 A22 1.93146 -0.00000 -0.00000 0.00000 0.00000 1.93146 A23 1.86668 0.00000 -0.00000 0.00000 -0.00000 1.86668 A24 1.92012 0.00000 0.00000 -0.00000 0.00000 1.92012 A25 1.90626 -0.00000 -0.00000 0.00000 0.00000 1.90626 A26 1.92525 -0.00000 0.00000 -0.00000 -0.00000 1.92525 A27 1.93770 -0.00000 -0.00000 0.00000 0.00000 1.93770 A28 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A29 1.88702 0.00000 0.00000 -0.00000 -0.00000 1.88702 A30 1.91087 -0.00000 0.00000 -0.00000 -0.00000 1.91087 A31 1.91011 0.00000 -0.00000 0.00000 -0.00000 1.91011 A32 1.88964 -0.00000 -0.00000 0.00000 -0.00000 1.88964 A33 1.91705 0.00000 0.00000 -0.00000 0.00000 1.91705 A34 1.92474 -0.00000 -0.00000 0.00000 0.00000 1.92474 A35 1.92856 0.00000 -0.00000 0.00000 -0.00000 1.92856 A36 1.90015 -0.00000 -0.00000 -0.00000 -0.00000 1.90015 A37 1.89871 -0.00000 0.00000 -0.00000 0.00000 1.89871 A38 1.89408 -0.00000 -0.00000 0.00000 -0.00000 1.89408 A39 1.98777 -0.00000 -0.00000 -0.00000 -0.00000 1.98777 A40 2.13580 0.00000 -0.00000 0.00000 -0.00000 2.13580 A41 2.15943 -0.00000 0.00000 -0.00000 0.00000 2.15943 A42 1.92602 -0.00000 0.00000 -0.00000 0.00000 1.92602 A43 2.11004 0.00000 -0.00000 0.00000 -0.00000 2.11004 A44 2.24687 -0.00000 0.00000 -0.00000 0.00000 2.24687 A45 1.99397 -0.00000 -0.00000 0.00000 -0.00000 1.99397 A46 2.08477 0.00000 -0.00000 0.00000 0.00000 2.08477 A47 2.20435 0.00000 0.00000 -0.00000 0.00000 2.20435 A48 2.11087 0.00000 0.00000 -0.00000 -0.00000 2.11087 A49 2.09072 -0.00000 0.00000 -0.00000 0.00000 2.09072 A50 2.08159 -0.00000 -0.00000 0.00000 -0.00000 2.08159 A51 2.10532 -0.00000 0.00000 -0.00000 0.00000 2.10532 A52 2.09789 0.00000 0.00000 0.00000 0.00000 2.09789 A53 2.07982 -0.00000 -0.00000 -0.00000 -0.00000 2.07982 A54 2.08665 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 0.000070 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-6.819329D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963059 7.943638 6.660935 2 9 0 -2.017625 10.800383 2.891134 3 9 0 2.343920 9.541024 -0.062679 4 8 0 1.107465 8.410668 4.434441 5 7 0 1.136155 11.165371 5.059631 6 7 0 2.178855 10.894582 5.869989 7 7 0 2.712424 12.542373 4.419274 8 7 0 -0.481842 7.355701 6.489845 9 7 0 3.710802 4.230040 12.044750 10 6 0 3.096935 11.744510 5.450736 11 6 0 1.473352 12.143684 4.199509 12 6 0 -0.086393 10.390975 5.135927 13 6 0 -0.045357 9.171868 4.179309 14 6 0 -1.329328 8.305119 4.363565 15 6 0 -1.300547 7.076324 3.444782 16 6 0 -1.461619 7.858344 5.796296 17 6 0 -2.194849 7.254258 8.033333 18 6 0 -0.875562 7.013302 7.768701 19 6 0 2.937366 4.702993 11.324603 20 6 0 0.107870 6.426485 8.697199 21 6 0 -0.142403 6.376775 10.074659 22 6 0 0.779880 5.809654 10.939791 23 6 0 1.975706 5.289850 10.430401 24 6 0 2.242086 5.342142 9.058070 25 6 0 1.310297 5.908339 8.200772 26 6 0 0.057526 9.665801 2.741239 27 6 0 1.171728 9.358325 1.961513 28 6 0 1.260264 9.850197 0.668261 29 6 0 0.278753 10.647976 0.102635 30 6 0 -0.837667 10.960978 0.871639 31 6 0 -0.925919 10.468056 2.162615 32 1 0 4.074884 11.795158 5.907738 33 1 0 0.791963 12.527166 3.452282 34 1 0 0.984170 7.984362 5.301527 35 1 0 -2.195670 8.924083 4.116273 36 1 0 -2.751503 7.048853 8.935534 37 1 0 -1.056098 6.799196 10.478822 38 1 0 0.585229 5.774242 12.005615 39 1 0 3.171158 4.938473 8.671766 40 1 0 1.505881 5.946627 7.135446 41 1 0 1.964085 8.743461 2.368308 42 1 0 0.391090 11.011747 -0.911545 43 1 0 -1.638644 11.581010 0.486653 44 1 0 -0.933311 11.037685 4.900447 45 1 0 -0.173305 10.049981 6.169143 46 1 0 -0.411223 6.478190 3.653655 47 1 0 -2.187159 6.460177 3.608852 48 1 0 -1.280124 7.382866 2.396572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823509 0.000000 3 F 8.713361 5.416095 0.000000 4 O 4.663106 4.225958 4.799022 0.000000 5 N 5.454108 3.844727 5.507746 2.824902 0.000000 6 N 5.981048 5.147125 6.087357 3.062434 1.348047 7 N 7.640976 5.267172 5.406643 4.432505 2.188793 8 N 2.555657 5.212983 7.462985 2.804200 4.379157 9 N 9.344340 12.640134 13.291529 9.064867 10.174454 10 C 7.254980 5.796694 5.984992 4.013147 2.081592 11 C 6.586406 3.962730 5.069318 3.758253 1.345588 12 C 4.073121 2.989376 5.801237 2.416401 1.449184 13 C 4.022437 2.863792 4.882559 1.404818 2.478910 14 C 2.842121 2.977945 5.883184 2.440107 3.839812 15 C 3.722877 3.832668 5.626648 2.925477 5.026486 16 C 1.734704 4.171895 7.186177 2.959714 4.269372 17 C 1.717227 6.248890 9.559035 5.019421 5.935933 18 C 2.539747 6.279885 8.836570 4.123387 5.350304 19 C 8.189419 11.526210 12.386643 8.035529 9.179138 20 C 3.984813 7.573580 9.562204 4.807003 6.061874 21 C 4.697305 8.642211 10.906875 6.124619 7.050949 22 C 6.072239 9.874933 11.722785 7.013713 7.961591 23 C 6.755950 10.156438 11.327524 6.815049 8.004484 24 C 6.293454 9.271927 10.041366 5.664023 7.149867 25 C 4.977460 7.949807 9.085670 4.526372 6.126457 26 C 5.239637 2.369810 3.620101 2.354711 2.964303 27 C 6.417349 3.621561 2.346225 2.649067 3.586783 28 C 7.575194 4.072907 1.343195 4.034811 4.585762 29 C 7.799621 3.615565 2.348954 4.945386 5.057138 30 C 6.865682 2.344451 3.607177 4.793869 4.634332 31 C 5.545945 1.353885 4.062410 3.678136 3.623685 32 H 8.058173 6.870819 6.612355 4.736133 3.122827 33 H 6.738277 3.345213 4.866269 4.243787 2.134601 34 H 4.174957 4.769774 5.748637 0.974052 3.193812 35 H 2.832925 2.247926 6.200979 3.357905 4.124847 36 H 2.453405 7.151736 10.636828 6.083257 6.861650 37 H 4.418428 8.631746 11.410565 6.619093 7.296375 38 H 6.772165 10.728966 12.764222 8.034062 8.809908 39 H 7.120610 9.731454 9.907489 5.854050 7.480844 40 H 4.917788 7.347669 8.089191 3.677726 5.628588 41 H 6.583548 4.512016 2.586519 2.261295 3.714073 42 H 8.832104 4.506323 2.587884 5.988185 6.019440 43 H 7.287407 2.556273 4.508229 5.759966 5.365108 44 H 4.097844 2.295515 6.132933 3.359039 2.079503 45 H 3.530052 3.835357 6.740257 2.708673 2.046900 46 H 4.207509 4.673684 5.548235 2.578859 5.132331 47 H 3.481075 4.402415 6.595638 3.916703 5.940373 48 H 4.618606 3.530995 4.882547 3.303009 5.218969 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470705 6.433674 0.000000 9 N 9.213612 11.324289 7.629220 0.000000 10 C 1.319479 1.359539 5.757520 10.016243 0.000000 11 C 2.201929 1.320056 5.656253 11.365726 2.088283 12 C 2.433889 3.602149 3.346993 10.005381 3.473433 13 C 3.282264 4.361564 2.971121 10.019758 4.255469 14 C 4.613239 5.856038 2.478042 10.050362 5.709917 15 C 5.706746 6.850639 3.165554 10.352506 6.719647 16 C 4.741015 6.423313 1.301393 8.886040 6.000177 17 C 6.087799 8.068885 2.308038 7.753327 7.405076 18 C 5.291399 7.393438 1.381205 6.860457 6.598335 19 C 8.286370 10.449404 6.488661 1.157800 9.171191 20 C 5.678555 7.904963 2.466499 5.386240 6.910530 21 C 6.593790 8.840137 3.731543 4.830830 7.790158 22 C 7.315498 9.569816 4.876907 3.508051 8.409577 23 C 7.228530 9.448571 5.082840 2.596128 8.229026 24 C 6.402924 8.578051 4.250880 3.509153 7.398239 25 C 5.572213 7.763768 2.869476 4.832730 6.694450 26 C 3.974797 4.258984 4.436161 11.377576 4.571697 27 C 4.318631 4.307260 5.220209 11.593872 4.644887 28 C 5.384470 4.840111 6.568735 12.923459 5.462036 29 C 6.077299 5.305173 7.225927 13.985098 6.143835 30 C 5.838435 5.262098 6.684974 13.814214 6.087951 31 C 4.854499 4.757398 5.348726 12.572534 5.350180 32 H 2.099379 2.151779 6.388378 9.748153 1.080648 33 H 3.230186 2.150226 6.131347 12.296033 3.149486 34 H 3.196842 4.953856 1.989097 8.185384 4.315641 35 H 5.108312 6.105180 3.321276 10.944460 6.143881 36 H 6.963880 8.968270 3.350659 7.705473 8.270263 37 H 6.962646 9.159910 4.068342 5.637023 8.184465 38 H 8.148830 10.386776 5.836383 3.486446 9.215162 39 H 6.656565 8.724301 4.893688 3.488568 7.530119 40 H 5.151362 7.234446 2.520582 5.648859 6.243809 41 H 4.115242 4.381576 4.989539 10.819220 4.448709 42 H 7.014202 6.012406 8.301159 14.995920 6.952492 43 H 6.635117 5.943190 7.431671 14.705201 6.862547 44 H 3.262831 3.973285 4.035718 10.906553 4.128596 45 H 2.517042 4.195413 2.730786 9.136781 3.752600 46 H 5.578993 6.864230 2.969678 9.615391 6.578055 47 H 6.621085 7.852121 3.465572 10.532038 7.696646 48 H 6.030034 6.830247 4.170476 11.310924 6.892786 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337451 1.550170 0.000000 14 C 4.755682 2.547985 1.560059 0.000000 15 C 5.825999 3.914212 2.550751 1.534577 0.000000 16 C 5.433960 2.956612 2.519086 1.506594 2.483368 17 C 7.215288 4.762305 4.811554 3.914158 4.678273 18 C 6.676627 4.354649 4.269940 3.670101 4.345211 19 C 10.405488 8.932859 8.939950 8.923902 9.256575 20 C 7.401359 5.332690 5.288851 4.937123 5.476661 21 C 8.389594 6.364592 6.525115 6.143606 6.766531 22 C 9.275356 7.444715 7.595368 7.343218 7.880849 23 C 9.276390 7.635784 7.630918 7.538009 7.919860 24 C 8.393898 6.804097 6.610711 6.600954 6.860512 25 C 7.410547 5.606964 5.353558 5.237970 5.549787 26 C 3.204843 2.506216 1.524008 2.531158 3.007445 27 C 3.585781 3.567371 2.536667 3.624138 3.676923 28 C 4.216065 4.697442 3.806866 4.769541 4.686277 29 C 4.522011 5.053059 4.347782 5.121565 5.140120 30 C 4.220702 4.367318 3.843092 4.414620 4.682506 31 C 3.565553 3.090522 2.553928 3.112108 3.645291 32 H 3.131690 4.459109 5.181265 6.615916 7.564972 33 H 1.081526 2.858230 3.533794 4.812068 5.838693 34 H 4.330554 2.639189 1.931183 2.516928 3.080903 35 H 4.882058 2.764149 2.165461 1.093078 2.160176 36 H 8.138589 5.719232 5.869591 4.950120 5.679294 37 H 8.625047 6.510586 6.806984 6.303873 7.043739 38 H 10.114041 8.304090 8.555265 8.274768 8.862247 39 H 8.648624 7.269360 6.960588 7.081615 7.203327 40 H 6.857427 5.126953 4.641903 4.613482 4.772133 41 H 3.893024 3.818177 2.738816 3.875534 3.820466 42 H 5.345601 6.097972 5.430693 6.173529 6.109564 43 H 4.877133 5.043948 4.688095 5.085036 5.399725 44 H 2.739813 1.091309 2.188556 2.812826 4.236296 45 H 3.312782 1.091497 2.178737 2.764244 4.187535 46 H 5.995615 4.196729 2.768767 2.164384 1.091919 47 H 6.786050 4.711300 3.502286 2.170087 1.092080 48 H 5.787711 4.240021 2.811286 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737537 6.609163 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715906 3.024818 2.502026 3.721408 1.400894 22 C 5.973022 4.402657 3.774264 2.455102 2.421011 23 C 6.315639 5.195994 4.264347 1.438328 2.790114 24 C 5.539663 4.938893 3.764966 2.455422 2.420930 25 C 4.155423 3.758402 2.487088 3.722705 1.400266 26 C 3.861098 6.236585 5.760363 10.324586 6.780056 27 C 4.887742 7.254511 6.588927 10.604576 7.422732 28 C 6.137823 8.539379 7.938890 11.952573 8.804184 29 C 6.574855 8.973962 8.562235 12.974729 9.576884 30 C 5.853880 8.177505 7.947016 12.754518 9.093683 31 C 4.505686 6.812049 6.585291 11.493604 7.752664 32 H 6.794394 8.027919 7.129954 8.996398 7.234704 33 H 5.689546 7.596751 7.198250 11.304595 8.074370 34 H 2.498512 4.254642 3.238597 7.131606 3.837379 35 H 2.120639 4.258131 4.328279 9.804371 5.703436 36 H 3.489110 1.079825 2.209507 6.601056 2.936011 37 H 4.817913 2.735736 2.724553 4.588809 2.160536 38 H 6.862121 5.069349 4.649797 2.672808 3.405717 39 H 6.185192 5.879157 4.636419 2.673509 3.405666 40 H 3.775452 4.026351 2.685158 4.598348 2.150295 41 H 4.926457 7.183799 6.342026 9.873595 6.990620 42 H 7.640132 10.040749 9.640469 14.000257 10.650484 43 H 6.487056 8.716796 8.629860 13.627477 9.850508 44 H 3.345126 5.071566 4.942255 9.817344 6.063214 45 H 2.569444 3.921468 3.503309 8.052660 4.427172 46 H 2.756641 4.792200 4.175591 8.556157 5.070451 47 H 2.695587 4.495181 4.396655 9.427686 5.582076 48 H 3.437607 5.711947 5.400002 10.231260 6.522200 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791004 2.428474 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039697 9.088890 9.052711 7.960445 6.744958 27 C 8.742982 9.662095 9.429790 8.224142 7.130915 28 C 10.124844 11.048126 10.798518 9.574728 8.501733 29 C 10.856417 11.878739 11.758057 10.592750 9.439706 30 C 10.305043 11.424548 11.465021 10.395858 9.157462 31 C 8.941640 10.082126 10.177894 9.157431 7.889931 32 H 8.031664 8.485568 8.196344 7.411150 6.896055 33 H 9.086046 10.059220 10.122951 9.227799 8.162456 34 H 5.161037 6.046579 5.877830 4.761858 3.580762 35 H 6.797577 8.069323 8.395013 7.546213 6.170061 36 H 2.925184 4.245389 5.260725 5.278618 4.282391 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875633 39 H 3.875114 3.408974 2.155312 1.084138 2.150646 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332248 9.136733 8.770685 7.509938 6.517898 42 H 11.935840 12.948633 12.801986 11.617393 10.484466 43 H 11.011479 12.183017 12.309360 11.289496 10.019136 44 H 7.008716 8.169518 8.490017 7.733575 6.498932 45 H 5.361573 6.453528 6.740580 6.028578 4.845801 46 H 6.427430 7.413059 7.282436 6.126855 4.895369 47 H 6.781935 7.935311 8.076672 7.110709 5.798487 48 H 7.826855 8.927777 8.917598 7.806796 6.524818 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540762 5.471669 6.257562 7.030352 7.084583 33 H 3.038485 3.522522 3.890532 3.874903 3.430504 34 H 3.200153 3.616441 5.002471 5.883955 5.639437 35 H 2.741853 4.021309 4.968899 5.020345 4.064575 36 H 7.287548 8.328408 9.606748 10.007809 9.164819 37 H 8.326330 9.168255 10.531915 11.147205 10.472159 38 H 10.062373 10.680525 12.066676 12.865773 12.364962 39 H 8.198384 8.280116 9.582935 10.695534 10.638762 40 H 5.936248 6.206523 7.557954 8.548038 8.358901 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874755 3.381178 2.166664 1.083613 44 H 2.743356 3.986072 4.912565 4.963866 4.030673 45 H 3.457080 4.471202 5.688122 6.112648 5.416165 46 H 3.348596 3.696520 4.803840 5.520228 5.293096 47 H 4.008415 4.732348 5.658979 5.992657 5.437893 48 H 2.668314 3.178568 3.940603 4.284062 3.914598 31 32 33 34 35 31 C 0.000000 32 H 6.387110 0.000000 33 H 2.975617 4.164453 0.000000 34 H 4.435081 4.943903 4.908535 0.000000 35 H 2.795157 7.125467 4.727478 3.521262 0.000000 36 H 7.803598 8.848419 8.522565 5.294945 5.201030 37 H 9.090477 8.495965 9.251877 5.689613 6.804101 38 H 11.009091 9.252741 10.899735 7.070260 8.938490 39 H 9.472665 7.447866 9.512720 5.041714 8.089528 40 H 7.147448 6.504796 7.574884 2.790664 5.628688 41 H 3.371744 5.127953 4.106738 3.184374 4.515702 42 H 3.388299 7.790166 4.636829 6.936790 6.027323 43 H 2.134360 7.878986 3.949432 6.557289 4.532514 44 H 2.796472 5.164341 2.700427 3.627724 2.583756 45 H 4.097984 4.600118 3.801252 2.521763 3.093846 46 H 4.290354 7.312743 6.170763 2.632709 3.062786 47 H 4.443582 8.541668 6.760772 3.904564 2.515627 48 H 3.114257 7.776421 5.645520 3.731968 2.484139 36 37 38 39 40 36 H 0.000000 37 H 2.306180 0.000000 38 H 4.709969 2.464869 0.000000 39 H 6.292948 4.959580 4.301173 0.000000 40 H 4.751898 4.297531 4.959421 2.479880 0.000000 41 H 8.260564 8.870293 10.178172 7.461136 5.545975 42 H 11.070022 12.230306 13.939948 11.681322 9.573519 43 H 9.652072 11.092725 13.090097 11.586785 9.265029 44 H 5.958065 7.007006 8.971801 8.262561 6.071553 45 H 4.827711 5.469941 7.274732 6.601218 4.537723 46 H 5.805240 6.863076 8.440598 6.354969 4.010077 47 H 5.388744 6.970704 8.869175 7.527300 5.132167 48 H 6.710778 8.106394 9.919723 8.072611 5.681684 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479966 5.961036 4.502696 0.000000 45 H 4.552118 7.167961 6.064813 1.778415 0.000000 46 H 3.525004 6.483664 6.129864 4.755635 4.375154 47 H 4.897465 6.913621 6.022618 4.918733 4.847411 48 H 3.518083 5.187039 4.626094 4.443802 4.750878 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361364 0.0722605 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9199111994 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 776. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2365 53. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 776. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1446 175. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 A.U. after 3 cycles NFock= 3 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 0.000000083 -0.000003365 -0.000001534 2 9 -0.000001038 -0.000001426 -0.000000312 3 9 0.000001351 0.000003439 0.000001126 4 8 0.000000535 0.000000977 0.000000303 5 7 -0.000002350 0.000000867 0.000001086 6 7 -0.000002300 0.000001537 0.000001476 7 7 -0.000003310 0.000002496 0.000002200 8 7 0.000000670 -0.000001108 -0.000000664 9 7 0.000001202 0.000001210 0.000000145 10 6 -0.000002927 0.000002568 0.000002005 11 6 -0.000002769 0.000001400 0.000001477 12 6 -0.000001549 -0.000000328 0.000000341 13 6 -0.000000081 0.000000028 0.000000070 14 6 0.000000694 -0.000001188 -0.000000741 15 6 0.000002148 -0.000000927 -0.000001081 16 6 0.000000376 -0.000001744 -0.000000948 17 6 0.000000092 -0.000003051 -0.000001394 18 6 0.000000445 -0.000001760 -0.000000947 19 6 0.000001244 0.000000622 0.000000125 20 6 0.000000577 -0.000001134 -0.000000654 21 6 0.000000061 -0.000001727 -0.000000875 22 6 0.000000129 -0.000001085 -0.000000553 23 6 0.000000845 0.000000112 -0.000000273 24 6 0.000001417 0.000000708 -0.000000302 25 6 0.000001250 0.000000092 -0.000000353 26 6 0.000000080 0.000000534 0.000000198 27 6 0.000000697 0.000001770 0.000000582 28 6 0.000000757 0.000002230 0.000000760 29 6 0.000000262 0.000001492 0.000000584 30 6 -0.000000331 0.000000232 0.000000205 31 6 -0.000000424 -0.000000215 0.000000029 32 1 -0.000003200 0.000003305 0.000002493 33 1 -0.000002843 0.000001006 0.000001348 34 1 0.000000567 0.000000655 0.000000098 35 1 0.000000190 -0.000001945 -0.000000940 36 1 -0.000000068 -0.000003835 -0.000001698 37 1 -0.000000462 -0.000002693 -0.000001065 38 1 -0.000000155 -0.000001632 -0.000000660 39 1 0.000001980 0.000001640 0.000000153 40 1 0.000001661 0.000000569 -0.000000250 41 1 0.000001074 0.000002394 0.000000745 42 1 0.000000354 0.000001880 0.000000741 43 1 -0.000000760 -0.000000387 0.000000067 44 1 -0.000002083 -0.000001001 0.000000187 45 1 -0.000001712 -0.000000660 0.000000238 46 1 0.000002634 -0.000000165 -0.000000898 47 1 0.000002669 -0.000001780 -0.000001637 48 1 0.000002323 -0.000000607 -0.000001003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003835 RMS 0.000001441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000254 RMS 0.000000053 Search for a local minimum. Step number 40 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 40 DE= 2.27D-11 DEPred=-6.82D-12 R=-3.33D+00 Trust test=-3.33D+00 RLast= 3.05D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00152 0.00275 0.00318 0.00393 0.00687 Eigenvalues --- 0.00855 0.00992 0.01282 0.01317 0.01633 Eigenvalues --- 0.01705 0.01798 0.01873 0.02088 0.02101 Eigenvalues --- 0.02150 0.02160 0.02187 0.02195 0.02202 Eigenvalues --- 0.02208 0.02212 0.02223 0.02232 0.02240 Eigenvalues --- 0.02254 0.02264 0.02271 0.02291 0.02401 Eigenvalues --- 0.02427 0.02489 0.02933 0.03697 0.04552 Eigenvalues --- 0.04785 0.05136 0.05417 0.05533 0.05592 Eigenvalues --- 0.05663 0.05966 0.06667 0.06876 0.07263 Eigenvalues --- 0.07653 0.08442 0.08566 0.09462 0.12667 Eigenvalues --- 0.15308 0.15525 0.15845 0.15944 0.15982 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16008 Eigenvalues --- 0.16016 0.16064 0.16141 0.17158 0.17302 Eigenvalues --- 0.18935 0.19442 0.21064 0.22027 0.22080 Eigenvalues --- 0.22847 0.22926 0.23300 0.23606 0.24037 Eigenvalues --- 0.24548 0.24647 0.24829 0.24927 0.24996 Eigenvalues --- 0.25050 0.25193 0.25655 0.25953 0.26855 Eigenvalues --- 0.28161 0.29417 0.29552 0.30602 0.31351 Eigenvalues --- 0.33165 0.34165 0.34432 0.34563 0.34626 Eigenvalues --- 0.34698 0.34892 0.34946 0.35326 0.35441 Eigenvalues --- 0.35493 0.35537 0.35545 0.35582 0.35585 Eigenvalues --- 0.35655 0.35801 0.36084 0.36334 0.37362 Eigenvalues --- 0.38572 0.39301 0.40099 0.42287 0.42550 Eigenvalues --- 0.43143 0.43697 0.45821 0.46047 0.46559 Eigenvalues --- 0.46805 0.46973 0.47332 0.47399 0.47742 Eigenvalues --- 0.48060 0.49372 0.50476 0.51447 0.52322 Eigenvalues --- 0.53092 0.53678 0.54113 0.56181 0.60141 Eigenvalues --- 0.64914 0.68132 1.30197 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-7.30242960D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.51916303D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004915 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 -0.00000 0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 0.00000 0.00000 0.00000 0.00000 3.24509 R3 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R4 2.53827 -0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 0.00000 0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 -0.00000 0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 0.00000 0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 0.00000 0.00000 0.00000 0.00000 2.54279 R9 2.73856 -0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R11 2.56916 -0.00000 0.00000 0.00000 0.00000 2.56916 R12 2.49454 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 0.00000 0.00000 0.00000 0.00000 2.45928 R14 2.61010 -0.00000 0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 -0.00000 0.00000 -0.00000 -0.00000 2.18792 R16 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 R17 2.04379 -0.00000 0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 0.00000 0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.94809 -0.00000 0.00000 0.00000 0.00000 2.94809 R22 2.87996 0.00000 0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 0.00000 0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 -0.00000 0.00000 -0.00000 -0.00000 2.84705 R25 2.06562 -0.00000 0.00000 -0.00000 -0.00000 2.06562 R26 2.06343 0.00000 0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 -0.00000 0.00000 0.00000 0.00000 2.06373 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58320 -0.00000 0.00000 0.00000 0.00000 2.58320 R30 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 -0.00000 0.00000 0.00000 0.00000 2.78605 R32 2.71805 0.00000 0.00000 0.00000 0.00000 2.71805 R33 2.64731 -0.00000 0.00000 -0.00000 -0.00000 2.64731 R34 2.64612 0.00000 0.00000 -0.00000 -0.00000 2.64612 R35 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04983 -0.00000 0.00000 0.00000 0.00000 2.04983 R37 2.64540 0.00000 0.00000 -0.00000 -0.00000 2.64540 R38 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R39 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R40 2.62105 -0.00000 0.00000 -0.00000 -0.00000 2.62105 R41 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63477 0.00000 0.00000 0.00000 0.00000 2.63477 R44 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R45 2.62003 0.00000 0.00000 -0.00000 -0.00000 2.62003 R46 2.04525 -0.00000 0.00000 0.00000 0.00000 2.04525 R47 2.61831 -0.00000 0.00000 0.00000 0.00000 2.61831 R48 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61669 -0.00000 0.00000 0.00000 0.00000 2.61670 R51 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 A1 1.56220 0.00000 0.00000 0.00000 0.00000 1.56220 A2 1.87019 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 0.000304 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-3.316306D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963036 7.943689 6.660949 2 9 0 -2.017633 10.800359 2.891122 3 9 0 2.343943 9.541048 -0.062667 4 8 0 1.107477 8.410683 4.434448 5 7 0 1.136131 11.165392 5.059628 6 7 0 2.178837 10.894614 5.869981 7 7 0 2.712374 12.542424 4.419275 8 7 0 -0.481837 7.355683 6.489840 9 7 0 3.710778 4.229971 12.044737 10 6 0 3.096902 11.744560 5.450730 11 6 0 1.473309 12.143716 4.199512 12 6 0 -0.086406 10.390978 5.135925 13 6 0 -0.045352 9.171869 4.179309 14 6 0 -1.329314 8.305105 4.363561 15 6 0 -1.300509 7.076303 3.444789 16 6 0 -1.461609 7.858343 5.796295 17 6 0 -2.194830 7.254309 8.033349 18 6 0 -0.875552 7.013313 7.768705 19 6 0 2.937347 4.702938 11.324593 20 6 0 0.107873 6.426480 8.697200 21 6 0 -0.142369 6.376832 10.074668 22 6 0 0.779908 5.809695 10.939797 23 6 0 1.975694 5.289812 10.430395 24 6 0 2.242043 5.342043 9.058055 25 6 0 1.310261 5.908257 8.200761 26 6 0 0.057532 9.665801 2.741239 27 6 0 1.171742 9.358338 1.961520 28 6 0 1.260278 9.850209 0.668267 29 6 0 0.278760 10.647974 0.102635 30 6 0 -0.837668 10.960964 0.871632 31 6 0 -0.925919 10.468043 2.162609 32 1 0 4.074852 11.795221 5.907730 33 1 0 0.791910 12.527191 3.452290 34 1 0 0.984181 7.984369 5.301530 35 1 0 -2.195663 8.924056 4.116256 36 1 0 -2.751479 7.048928 8.935558 37 1 0 -1.056031 6.799316 10.478838 38 1 0 0.585282 5.774332 12.005627 39 1 0 3.171085 4.938312 8.671743 40 1 0 1.505819 5.946497 7.135428 41 1 0 1.964104 8.743484 2.368319 42 1 0 0.391097 11.011745 -0.911545 43 1 0 -1.638650 11.580985 0.486642 44 1 0 -0.933333 11.037675 4.900442 45 1 0 -0.173315 10.049985 6.169141 46 1 0 -0.411183 6.478179 3.653678 47 1 0 -2.187118 6.460150 3.608851 48 1 0 -1.280074 7.382837 2.396576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823478 0.000000 3 F 8.713357 5.416095 0.000000 4 O 4.663096 4.225958 4.799023 0.000000 5 N 5.454059 3.844723 5.507741 2.824905 0.000000 6 N 5.981008 5.147120 6.087340 3.062430 1.348047 7 N 7.640926 5.267164 5.406645 4.432517 2.188793 8 N 2.555657 5.212987 7.462989 2.804207 4.379178 9 N 9.344339 12.640149 13.291539 9.064879 10.174508 10 C 7.254937 5.796687 5.984978 4.013151 2.081592 11 C 6.586353 3.962722 5.069325 3.758266 1.345588 12 C 4.073073 2.989376 5.801236 2.416401 1.449184 13 C 4.022418 2.863791 4.882559 1.404818 2.478910 14 C 2.842122 2.977945 5.883185 2.440107 3.839813 15 C 3.722908 3.832676 5.626654 2.925473 5.026486 16 C 1.734703 4.171889 7.186179 2.959715 4.269368 17 C 1.717227 6.248869 9.559033 5.019414 5.935898 18 C 2.539747 6.279879 8.836571 4.123387 5.350301 19 C 8.189419 11.526223 12.386652 8.035540 9.179187 20 C 3.984812 7.573582 9.562208 4.807008 6.061891 21 C 4.697307 8.642196 10.906859 6.124602 7.050921 22 C 6.072240 9.874924 11.722773 7.013701 7.961580 23 C 6.755949 10.156447 11.327531 6.815058 8.004526 24 C 6.293451 9.271953 10.041395 5.664056 7.149955 25 C 4.977457 7.949831 9.085698 4.526408 6.126541 26 C 5.239621 2.369810 3.620101 2.354711 2.964299 27 C 6.417341 3.621561 2.346225 2.649067 3.586779 28 C 7.575185 4.072907 1.343195 4.034811 4.585757 29 C 7.799608 3.615564 2.348954 4.945386 5.057132 30 C 6.865663 2.344451 3.607177 4.793869 4.634326 31 C 5.545923 1.353885 4.062410 3.678136 3.623681 32 H 8.058133 6.870811 6.612336 4.736135 3.122827 33 H 6.738220 3.345205 4.866290 4.243802 2.134601 34 H 4.174949 4.769775 5.748636 0.974051 3.193823 35 H 2.832921 2.247924 6.200976 3.357905 4.124849 36 H 2.453406 7.151711 10.636825 6.083248 6.861605 37 H 4.418431 8.631712 11.410533 6.619057 7.296302 38 H 6.772168 10.728948 12.764198 8.034039 8.809873 39 H 7.120606 9.731494 9.907536 5.854102 7.480971 40 H 4.917781 7.347709 8.089242 3.677796 5.628719 41 H 6.583544 4.512016 2.586519 2.261295 3.714070 42 H 8.832092 4.506323 2.587884 5.988185 6.019434 43 H 7.287385 2.556273 4.508229 5.759966 5.365103 44 H 4.097784 2.295515 6.132934 3.359039 2.079503 45 H 3.530000 3.835360 6.740255 2.708671 2.046900 46 H 4.207536 4.673694 5.548253 2.578857 5.132333 47 H 3.481126 4.402417 6.595642 3.916701 5.940373 48 H 4.618635 3.531009 4.882546 3.302997 5.218966 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470732 6.433700 0.000000 9 N 9.213681 11.324369 7.629219 0.000000 10 C 1.319479 1.359539 5.757548 10.016327 0.000000 11 C 2.201929 1.320056 5.656275 11.365789 2.088283 12 C 2.433889 3.602149 3.347008 10.005413 3.473434 13 C 3.282261 4.361568 2.971128 10.019771 4.255469 14 C 4.613240 5.856041 2.478039 10.050358 5.709919 15 C 5.706741 6.850644 3.165535 10.352474 6.719646 16 C 4.741015 6.423312 1.301393 8.886039 6.000177 17 C 6.087770 8.068850 2.308039 7.753326 7.405046 18 C 5.291403 7.393441 1.381204 6.860457 6.598341 19 C 8.286434 10.449477 6.488661 1.157800 9.171269 20 C 5.678581 7.904988 2.466499 5.386240 6.910560 21 C 6.593766 8.840110 3.731539 4.830830 7.790134 22 C 7.315493 9.569810 4.876904 3.508051 8.409574 23 C 7.228585 9.448631 5.082839 2.596128 8.229091 24 C 6.403035 8.578169 4.250882 3.509153 7.398365 25 C 5.572317 7.763873 2.869479 4.832730 6.694564 26 C 3.974788 4.258984 4.436166 11.377589 4.571690 27 C 4.318617 4.307263 5.220214 11.593883 4.644877 28 C 5.384455 4.840110 6.568739 12.923470 5.462024 29 C 6.077286 5.305167 7.225930 13.985110 6.143822 30 C 5.838424 5.262090 6.684977 13.814228 6.087939 31 C 4.854491 4.757392 5.348730 12.572547 5.350171 32 H 2.099379 2.151779 6.388409 9.748252 1.080648 33 H 3.230186 2.150226 6.131365 12.296088 3.149486 34 H 3.196852 4.953876 1.989104 8.185394 4.315656 35 H 5.108316 6.105181 3.321278 10.944463 6.143884 36 H 6.963841 8.968222 3.350659 7.705471 8.270221 37 H 6.962572 9.159829 4.068335 5.637024 8.184386 38 H 8.148795 10.386738 5.836379 3.486446 9.215125 39 H 6.656723 8.724472 4.893692 3.488568 7.530302 40 H 5.151521 7.234605 2.520588 5.648860 6.243980 41 H 4.115228 4.381583 4.989544 10.819230 4.448701 42 H 7.014187 6.012400 8.301162 14.995932 6.952478 43 H 6.635108 5.943180 7.431674 14.705215 6.862535 44 H 3.262832 3.973282 4.035728 10.906583 4.128595 45 H 2.517045 4.195413 2.730805 9.136813 3.752602 46 H 5.578988 6.864242 2.969650 9.615346 6.578057 47 H 6.621083 7.852125 3.465553 10.532001 7.696647 48 H 6.030023 6.830248 4.170459 11.310887 6.892779 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337456 1.550170 0.000000 14 C 4.755685 2.547986 1.560060 0.000000 15 C 5.826005 3.914211 2.550752 1.534577 0.000000 16 C 5.433956 2.956605 2.519083 1.506594 2.483369 17 C 7.215251 4.762269 4.811540 3.914158 4.678288 18 C 6.676625 4.354642 4.269937 3.670100 4.345205 19 C 10.405544 8.932889 8.939962 8.923899 9.256544 20 C 7.401378 5.332698 5.288854 4.937121 5.476644 21 C 8.389566 6.364565 6.525098 6.143600 6.766524 22 C 9.275346 7.444701 7.595358 7.343212 7.880836 23 C 9.276437 7.635808 7.630928 7.538006 7.919832 24 C 8.393995 6.804155 6.610742 6.600954 6.860473 25 C 7.410636 5.607021 5.353590 5.237971 5.549750 26 C 3.204847 2.506216 1.524007 2.531159 3.007450 27 C 3.585789 3.567370 2.536667 3.624139 3.676927 28 C 4.216070 4.697441 3.806866 4.769542 4.686283 29 C 4.522012 5.053058 4.347782 5.121565 5.140128 30 C 4.220699 4.367318 3.843092 4.414620 4.682515 31 C 3.565550 3.090522 2.553927 3.112108 3.645298 32 H 3.131690 4.459109 5.181264 6.615919 7.564970 33 H 1.081526 2.858229 3.533802 4.812070 5.838703 34 H 4.330572 2.639194 1.931185 2.516926 3.080889 35 H 4.882058 2.764154 2.165462 1.093078 2.160175 36 H 8.138540 5.719189 5.869575 4.950120 5.679315 37 H 8.624970 6.510525 6.806948 6.303863 7.043745 38 H 10.114003 8.304059 8.555244 8.274760 8.862239 39 H 8.648765 7.269444 6.960634 7.081618 7.203277 40 H 6.857564 5.127046 4.641960 4.613486 4.772081 41 H 3.893035 3.818176 2.738816 3.875535 3.820468 42 H 5.345601 6.097971 5.430693 6.173529 6.109572 43 H 4.877127 5.043948 4.688095 5.085035 5.399734 44 H 2.739809 1.091309 2.188556 2.812825 4.236297 45 H 3.312781 1.091497 2.178737 2.764247 4.187534 46 H 5.995628 4.196729 2.768770 2.164384 1.091919 47 H 6.786054 4.711300 3.502286 2.170086 1.092080 48 H 5.787716 4.240021 2.811283 2.173023 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737536 6.609162 5.702664 0.000000 20 C 3.595657 2.535437 1.474314 4.228441 0.000000 21 C 4.715903 3.024822 2.502026 3.721409 1.400894 22 C 5.973019 4.402660 3.774264 2.455102 2.421011 23 C 6.315638 5.195993 4.264347 1.438329 2.790113 24 C 5.539664 4.938889 3.764966 2.455422 2.420930 25 C 4.155425 3.758397 2.487087 3.722705 1.400266 26 C 3.861096 6.236574 5.760360 10.324597 6.780059 27 C 4.887743 7.254506 6.588927 10.604587 7.422735 28 C 6.137823 8.539373 7.938889 11.952583 8.804187 29 C 6.574853 8.973953 8.562233 12.974740 9.576887 30 C 5.853876 8.177491 7.947012 12.754529 9.093685 31 C 4.505682 6.812034 6.585287 11.493616 7.752666 32 H 6.794397 8.027892 7.129964 8.996489 7.234739 33 H 5.689539 7.596710 7.198244 11.304645 8.074383 34 H 2.498513 4.254637 3.238597 7.131615 3.837383 35 H 2.120639 4.258129 4.328280 9.804374 5.703438 36 H 3.489110 1.079825 2.209506 6.601053 2.936009 37 H 4.817908 2.735744 2.724553 4.588810 2.160535 38 H 6.862118 5.069354 4.649798 2.672808 3.405716 39 H 6.185194 5.879152 4.636419 2.673509 3.405666 40 H 3.775454 4.026342 2.685156 4.598349 2.150295 41 H 4.926460 7.183797 6.342027 9.873604 6.990625 42 H 7.640130 10.040741 9.640467 14.000268 10.650486 43 H 6.487051 8.716780 8.629855 13.627490 9.850509 44 H 3.345114 5.071523 4.942243 9.817371 6.063217 45 H 2.569438 3.921428 3.503301 8.052690 4.427181 46 H 2.756639 4.792212 4.175579 8.556113 5.070425 47 H 2.695592 4.495211 4.396655 9.427651 5.582061 48 H 3.437608 5.711961 5.399996 10.231226 6.522183 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428475 1.398923 0.000000 25 C 2.416863 2.791650 2.407601 1.387000 0.000000 26 C 8.039680 9.088879 9.052720 7.960473 6.744987 27 C 8.742966 9.662084 9.429798 8.224171 7.130945 28 C 10.124828 11.048114 10.798526 9.574756 8.501761 29 C 10.856401 11.878727 11.758065 10.592777 9.439733 30 C 10.305027 11.424538 11.465030 10.395884 9.157488 31 C 8.941624 10.082116 10.177903 9.157458 7.889957 32 H 8.031642 8.485569 8.196420 7.411292 6.896181 33 H 9.086016 10.059207 10.122991 9.227884 8.162534 34 H 5.161021 6.046568 5.877839 4.761889 3.580797 35 H 6.797576 8.069322 8.395015 7.546219 6.170066 36 H 2.925191 4.245393 5.260721 5.278610 4.282382 37 H 1.084724 2.136002 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156237 3.408799 3.875634 39 H 3.875115 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392466 2.145666 1.083807 41 H 8.332232 9.136721 8.770692 7.509968 6.517929 42 H 11.935824 12.948621 12.801994 11.617420 10.484492 43 H 11.011463 12.183007 12.309369 11.289522 10.019160 44 H 7.008688 8.169503 8.490038 7.733627 6.498981 45 H 5.361543 6.453514 6.740605 6.028639 4.845863 46 H 6.427414 7.413036 7.282396 6.126802 4.895319 47 H 6.781942 7.935307 8.076642 7.110657 5.798438 48 H 7.826846 8.927761 8.917568 7.806756 6.524782 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540753 5.471656 6.257544 7.030335 7.084569 33 H 3.038496 3.522542 3.890551 3.874916 3.430509 34 H 3.200153 3.616440 5.002470 5.883954 5.639437 35 H 2.741851 4.021307 4.968895 5.020341 4.064570 36 H 7.287535 8.328401 9.606741 10.007798 9.164802 37 H 8.326295 9.168221 10.531882 11.147171 10.472125 38 H 10.062352 10.680502 12.066653 12.865751 12.364941 39 H 8.198429 8.280163 9.582981 10.695578 10.638805 40 H 5.936300 6.206577 7.558004 8.548084 8.358944 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166664 1.083613 44 H 2.743357 3.986073 4.912566 4.963868 4.030675 45 H 3.457080 4.471201 5.688121 6.112648 5.416166 46 H 3.348608 3.696535 4.803857 5.520246 5.293112 47 H 4.008417 4.732350 5.658982 5.992661 5.437896 48 H 2.668316 3.178566 3.940605 4.284069 3.914610 31 32 33 34 35 31 C 0.000000 32 H 6.387100 0.000000 33 H 2.975619 4.164453 0.000000 34 H 4.435081 4.943917 4.908553 0.000000 35 H 2.795153 7.125470 4.727476 3.521263 0.000000 36 H 7.803580 8.848381 8.522512 5.294938 5.201029 37 H 9.090443 8.495885 9.251801 5.689581 6.804096 38 H 11.009071 9.252705 10.899696 7.070240 8.938488 39 H 9.472708 7.448072 9.512846 5.041760 8.089536 40 H 7.147493 6.504979 7.575005 2.790737 5.628696 41 H 3.371744 5.127941 4.106759 3.184373 4.515701 42 H 3.388299 7.790147 4.636841 6.936790 6.027318 43 H 2.134360 7.878972 3.949431 6.557289 4.532509 44 H 2.796473 5.164341 2.700419 3.627728 2.583759 45 H 4.097986 4.600121 3.801249 2.521768 3.093856 46 H 4.290368 7.312743 6.170782 2.632692 3.062786 47 H 4.443585 8.541668 6.760778 3.904554 2.515624 48 H 3.114267 7.776411 5.645532 3.731950 2.484141 36 37 38 39 40 36 H 0.000000 37 H 2.306201 0.000000 38 H 4.709978 2.464871 0.000000 39 H 6.292937 4.959581 4.301173 0.000000 40 H 4.751884 4.297530 4.959422 2.479881 0.000000 41 H 8.260562 8.870261 10.178149 7.461185 5.546034 42 H 11.070011 12.230272 13.939926 11.681366 9.573563 43 H 9.652053 11.092691 13.090077 11.586826 9.265069 44 H 5.958014 7.006943 8.971769 8.262638 6.071632 45 H 4.827664 5.469874 7.274698 6.601305 4.537820 46 H 5.805256 6.863073 8.440580 6.354904 4.010008 47 H 5.388782 6.970732 8.869182 7.527230 5.132092 48 H 6.710798 8.106395 9.919712 8.072561 5.681636 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479966 5.961039 4.502698 0.000000 45 H 4.552115 7.167961 6.064814 1.778415 0.000000 46 H 3.525017 6.483682 6.129880 4.755636 4.375150 47 H 4.897467 6.913624 6.022621 4.918732 4.847412 48 H 3.518076 5.187047 4.626108 4.443806 4.750878 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361370 0.0722602 0.0650453 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9196822622 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000004 0.000020 -0.000023 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2563. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3414 1025. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3267. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 1630 132. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 A.U. after 4 cycles NFock= 4 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 -0.000000020 -0.000003411 -0.000001471 2 9 -0.000001024 -0.000001419 -0.000000298 3 9 0.000001350 0.000003424 0.000001129 4 8 0.000000590 0.000000998 0.000000308 5 7 -0.000002351 0.000000909 0.000001206 6 7 -0.000002344 0.000001566 0.000001525 7 7 -0.000003176 0.000002447 0.000002173 8 7 0.000000621 -0.000000948 -0.000000730 9 7 0.000001219 0.000001225 0.000000157 10 6 -0.000002981 0.000002596 0.000001965 11 6 -0.000002854 0.000001290 0.000001438 12 6 -0.000001468 -0.000000197 0.000000331 13 6 -0.000000191 -0.000000148 0.000000043 14 6 0.000000776 -0.000001056 -0.000000751 15 6 0.000002043 -0.000000915 -0.000001100 16 6 0.000000640 -0.000001882 -0.000000871 17 6 0.000000088 -0.000003115 -0.000001382 18 6 0.000000413 -0.000001747 -0.000000936 19 6 0.000001077 0.000000701 -0.000000025 20 6 0.000000559 -0.000001126 -0.000000743 21 6 0.000000065 -0.000001786 -0.000000753 22 6 0.000000103 -0.000001148 -0.000000598 23 6 0.000000990 0.000000046 -0.000000247 24 6 0.000001431 0.000000776 -0.000000158 25 6 0.000001306 0.000000113 -0.000000370 26 6 0.000000099 0.000000531 0.000000150 27 6 0.000000675 0.000001737 0.000000641 28 6 0.000000735 0.000002264 0.000000678 29 6 0.000000319 0.000001481 0.000000579 30 6 -0.000000350 0.000000234 0.000000283 31 6 -0.000000440 -0.000000207 -0.000000062 32 1 -0.000003200 0.000003291 0.000002500 33 1 -0.000002849 0.000001054 0.000001315 34 1 0.000000518 0.000000635 0.000000109 35 1 0.000000214 -0.000001898 -0.000000936 36 1 -0.000000122 -0.000003823 -0.000001703 37 1 -0.000000503 -0.000002764 -0.000001058 38 1 -0.000000205 -0.000001673 -0.000000676 39 1 0.000001996 0.000001710 0.000000136 40 1 0.000001717 0.000000613 -0.000000250 41 1 0.000001061 0.000002389 0.000000731 42 1 0.000000349 0.000001883 0.000000738 43 1 -0.000000758 -0.000000381 0.000000069 44 1 -0.000002108 -0.000001006 0.000000227 45 1 -0.000001698 -0.000000704 0.000000212 46 1 0.000002676 -0.000000165 -0.000000875 47 1 0.000002696 -0.000001778 -0.000001635 48 1 0.000002317 -0.000000615 -0.000001015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003823 RMS 0.000001445 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 0.000000060 Search for a local minimum. Step number 41 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 41 DE= 1.64D-11 DEPred=-3.32D-11 R=-4.94D-01 Trust test=-4.94D-01 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00172 0.00230 0.00294 0.00325 0.00682 Eigenvalues --- 0.00857 0.00989 0.01272 0.01398 0.01631 Eigenvalues --- 0.01704 0.01798 0.01873 0.02085 0.02101 Eigenvalues --- 0.02150 0.02159 0.02187 0.02194 0.02204 Eigenvalues --- 0.02207 0.02212 0.02222 0.02232 0.02238 Eigenvalues --- 0.02261 0.02264 0.02271 0.02288 0.02396 Eigenvalues --- 0.02428 0.02489 0.02944 0.03769 0.04559 Eigenvalues --- 0.04798 0.05114 0.05430 0.05536 0.05587 Eigenvalues --- 0.05664 0.05998 0.06646 0.06861 0.07345 Eigenvalues --- 0.07667 0.08418 0.08604 0.09485 0.12717 Eigenvalues --- 0.15100 0.15486 0.15918 0.15951 0.15982 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16009 Eigenvalues --- 0.16018 0.16053 0.16173 0.17085 0.17250 Eigenvalues --- 0.18899 0.19853 0.21162 0.22003 0.22054 Eigenvalues --- 0.22662 0.22937 0.23331 0.23637 0.24033 Eigenvalues --- 0.24584 0.24632 0.24811 0.24914 0.24998 Eigenvalues --- 0.25047 0.25202 0.25860 0.25966 0.26628 Eigenvalues --- 0.28350 0.29399 0.29586 0.30595 0.31322 Eigenvalues --- 0.33192 0.34141 0.34363 0.34563 0.34627 Eigenvalues --- 0.34713 0.34925 0.34977 0.35340 0.35449 Eigenvalues --- 0.35494 0.35543 0.35544 0.35583 0.35593 Eigenvalues --- 0.35660 0.35814 0.36086 0.36336 0.37406 Eigenvalues --- 0.38617 0.39365 0.40130 0.42290 0.42552 Eigenvalues --- 0.43106 0.43713 0.45821 0.46112 0.46537 Eigenvalues --- 0.46861 0.46970 0.47340 0.47556 0.47788 Eigenvalues --- 0.48059 0.49512 0.50522 0.51478 0.52337 Eigenvalues --- 0.53019 0.53653 0.54154 0.56215 0.60179 Eigenvalues --- 0.64931 0.68281 1.30420 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-9.56348330D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.48211 0.51789 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002552 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 0.00000 0.00000 3.27811 R2 3.24509 -0.00000 -0.00000 0.00000 -0.00000 3.24509 R3 2.55847 0.00000 -0.00000 0.00000 0.00000 2.55847 R4 2.53827 -0.00000 -0.00000 0.00000 -0.00000 2.53827 R5 2.65472 0.00000 0.00000 0.00000 0.00000 2.65472 R6 1.84069 0.00000 0.00000 -0.00000 0.00000 1.84069 R7 2.54744 0.00000 0.00000 0.00000 0.00000 2.54744 R8 2.54279 0.00000 -0.00000 0.00000 -0.00000 2.54279 R9 2.73856 -0.00000 -0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 0.00000 -0.00000 0.00000 0.00000 2.49345 R11 2.56916 -0.00000 -0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 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-0.00022 0.00000 0.00000 -0.00000 0.00000 -0.00022 D98 -3.13421 -0.00000 0.00000 -0.00000 0.00000 -3.13421 D99 3.13807 0.00000 0.00000 -0.00000 0.00000 3.13807 D100 0.00408 -0.00000 0.00000 -0.00000 0.00000 0.00408 D101 -3.11013 -0.00000 0.00000 0.00000 0.00000 -3.11013 D102 0.02546 0.00000 0.00000 0.00000 0.00000 0.02546 D103 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D104 3.13583 0.00000 0.00000 -0.00000 0.00000 3.13583 D105 -0.02050 0.00000 -0.00000 -0.00000 -0.00000 -0.02050 D106 3.10838 -0.00000 -0.00000 -0.00000 -0.00000 3.10838 D107 -3.13041 0.00000 -0.00000 0.00000 -0.00000 -3.13041 D108 -0.00154 -0.00000 -0.00000 -0.00000 -0.00000 -0.00154 D109 3.14065 0.00000 0.00000 -0.00000 0.00000 3.14065 D110 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D111 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D112 -3.13437 -0.00000 0.00000 0.00000 0.00000 -3.13437 D113 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14079 D114 -0.00006 -0.00000 -0.00000 -0.00000 -0.00000 -0.00006 D115 -0.00135 -0.00000 -0.00000 -0.00000 -0.00000 -0.00135 D116 3.13938 -0.00000 -0.00000 -0.00000 -0.00000 3.13938 D117 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D118 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D119 -3.14066 -0.00000 -0.00000 0.00000 -0.00000 -3.14066 D120 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 D121 3.13044 -0.00000 0.00000 -0.00000 0.00000 3.13044 D122 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D123 -0.01003 -0.00000 0.00000 -0.00000 0.00000 -0.01003 D124 -3.13907 0.00000 0.00000 0.00000 0.00000 -3.13907 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 0.000026 0.000004 NO Predicted change in Energy=-3.061032D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963049 7.943659 6.660941 2 9 0 -2.017629 10.800372 2.891128 3 9 0 2.343932 9.541036 -0.062673 4 8 0 1.107470 8.410676 4.434445 5 7 0 1.136143 11.165382 5.059630 6 7 0 2.178846 10.894598 5.869986 7 7 0 2.712401 12.542396 4.419273 8 7 0 -0.481839 7.355693 6.489843 9 7 0 3.710792 4.230008 12.044743 10 6 0 3.096919 11.744533 5.450732 11 6 0 1.473332 12.143698 4.199510 12 6 0 -0.086400 10.390977 5.135926 13 6 0 -0.045354 9.171869 4.179309 14 6 0 -1.329321 8.305113 4.363564 15 6 0 -1.300529 7.076315 3.444785 16 6 0 -1.461615 7.858343 5.796296 17 6 0 -2.194841 7.254279 8.033340 18 6 0 -0.875557 7.013306 7.768703 19 6 0 2.937358 4.702967 11.324598 20 6 0 0.107872 6.426482 8.697199 21 6 0 -0.142386 6.376803 10.074664 22 6 0 0.779894 5.809675 10.939794 23 6 0 1.975701 5.289832 10.430398 24 6 0 2.242065 5.342094 9.058062 25 6 0 1.310280 5.908299 8.200766 26 6 0 0.057529 9.665801 2.741239 27 6 0 1.171735 9.358331 1.961517 28 6 0 1.260272 9.850203 0.668265 29 6 0 0.278758 10.647975 0.102635 30 6 0 -0.837667 10.960971 0.871635 31 6 0 -0.925919 10.468050 2.162612 32 1 0 4.074869 11.795187 5.907733 33 1 0 0.791938 12.527178 3.452285 34 1 0 0.984175 7.984366 5.301529 35 1 0 -2.195667 8.924071 4.116266 36 1 0 -2.751493 7.048884 8.935545 37 1 0 -1.056065 6.799256 10.478830 38 1 0 0.585256 5.774288 12.005621 39 1 0 3.171122 4.938394 8.671755 40 1 0 1.505850 5.946562 7.135437 41 1 0 1.964094 8.743472 2.368314 42 1 0 0.391095 11.011746 -0.911545 43 1 0 -1.638646 11.580998 0.486647 44 1 0 -0.933322 11.037681 4.900444 45 1 0 -0.173311 10.049983 6.169142 46 1 0 -0.411204 6.478186 3.653664 47 1 0 -2.187140 6.460165 3.608853 48 1 0 -1.280103 7.382854 2.396574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823496 0.000000 3 F 8.713360 5.416095 0.000000 4 O 4.663102 4.225958 4.799023 0.000000 5 N 5.454087 3.844725 5.507744 2.824904 0.000000 6 N 5.981031 5.147123 6.087349 3.062432 1.348047 7 N 7.640954 5.267168 5.406641 4.432510 2.188793 8 N 2.555657 5.212985 7.462986 2.804203 4.379167 9 N 9.344340 12.640141 13.291533 9.064872 10.174480 10 C 7.254962 5.796691 5.984984 4.013148 2.081592 11 C 6.586383 3.962726 5.069320 3.758258 1.345588 12 C 4.073100 2.989376 5.801236 2.416401 1.449184 13 C 4.022429 2.863792 4.882559 1.404818 2.478910 14 C 2.842122 2.977944 5.883185 2.440107 3.839812 15 C 3.722891 3.832671 5.626651 2.925476 5.026486 16 C 1.734703 4.171893 7.186178 2.959714 4.269371 17 C 1.717227 6.248882 9.559034 5.019418 5.935918 18 C 2.539747 6.279883 8.836570 4.123386 5.350303 19 C 8.189419 11.526216 12.386646 8.035533 9.179161 20 C 3.984812 7.573581 9.562205 4.807005 6.061883 21 C 4.697306 8.642204 10.906866 6.124610 7.050935 22 C 6.072240 9.874929 11.722778 7.013706 7.961585 23 C 6.755949 10.156442 11.327526 6.815052 8.004504 24 C 6.293453 9.271940 10.041379 5.664039 7.149910 25 C 4.977459 7.949819 9.085683 4.526389 6.126499 26 C 5.239630 2.369810 3.620101 2.354711 2.964301 27 C 6.417346 3.621561 2.346225 2.649067 3.586782 28 C 7.575191 4.072907 1.343195 4.034811 4.585760 29 C 7.799616 3.615565 2.348954 4.945387 5.057135 30 C 6.865674 2.344451 3.607177 4.793869 4.634329 31 C 5.545936 1.353885 4.062410 3.678136 3.623683 32 H 8.058156 6.870815 6.612344 4.736132 3.122827 33 H 6.738252 3.345209 4.866278 4.243794 2.134601 34 H 4.174953 4.769775 5.748636 0.974052 3.193818 35 H 2.832923 2.247925 6.200978 3.357905 4.124847 36 H 2.453406 7.151726 10.636827 6.083253 6.861631 37 H 4.418430 8.631730 11.410548 6.619074 7.296339 38 H 6.772167 10.728957 12.764209 8.034049 8.809890 39 H 7.120608 9.731473 9.907511 5.854075 7.480907 40 H 4.917784 7.347689 8.089215 3.677760 5.628653 41 H 6.583547 4.512016 2.586519 2.261295 3.714072 42 H 8.832099 4.506323 2.587884 5.988186 6.019437 43 H 7.287398 2.556273 4.508229 5.759966 5.365106 44 H 4.097818 2.295515 6.132933 3.359039 2.079503 45 H 3.530029 3.835358 6.740257 2.708672 2.046900 46 H 4.207521 4.673687 5.548241 2.578858 5.132331 47 H 3.481097 4.402415 6.595641 3.916702 5.940373 48 H 4.618618 3.531000 4.882548 3.303005 5.218968 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470717 6.433686 0.000000 9 N 9.213645 11.324327 7.629219 0.000000 10 C 1.319479 1.359539 5.757533 10.016282 0.000000 11 C 2.201929 1.320056 5.656263 11.365756 2.088283 12 C 2.433889 3.602149 3.347001 10.005397 3.473433 13 C 3.282263 4.361565 2.971124 10.019764 4.255468 14 C 4.613239 5.856039 2.478041 10.050360 5.709917 15 C 5.706744 6.850640 3.165546 10.352492 6.719646 16 C 4.741015 6.423313 1.301393 8.886039 6.000177 17 C 6.087787 8.068871 2.308039 7.753326 7.405064 18 C 5.291401 7.393440 1.381205 6.860457 6.598338 19 C 8.286400 10.449438 6.488661 1.157800 9.171227 20 C 5.678567 7.904975 2.466499 5.386240 6.910544 21 C 6.593777 8.840123 3.731541 4.830830 7.790145 22 C 7.315494 9.569812 4.876906 3.508051 8.409574 23 C 7.228556 9.448599 5.082840 2.596128 8.229056 24 C 6.402978 8.578108 4.250881 3.509153 7.398300 25 C 5.572264 7.763819 2.869477 4.832730 6.694506 26 C 3.974793 4.258983 4.436163 11.377581 4.571693 27 C 4.318624 4.307259 5.220211 11.593876 4.644881 28 C 5.384463 4.840108 6.568736 12.923463 5.462029 29 C 6.077293 5.305168 7.225929 13.985103 6.143828 30 C 5.838429 5.262093 6.684975 13.814220 6.087945 31 C 4.854495 4.757394 5.348728 12.572540 5.350175 32 H 2.099379 2.151779 6.388392 9.748199 1.080648 33 H 3.230186 2.150226 6.131355 12.296059 3.149486 34 H 3.196847 4.953865 1.989099 8.185388 4.315647 35 H 5.108313 6.105179 3.321277 10.944461 6.143881 36 H 6.963864 8.968250 3.350659 7.705472 8.270246 37 H 6.962608 9.159870 4.068338 5.637024 8.184425 38 H 8.148811 10.386756 5.836381 3.486446 9.215142 39 H 6.656642 8.724383 4.893690 3.488568 7.530207 40 H 5.151441 7.234523 2.520585 5.648860 6.243893 41 H 4.115235 4.381577 4.989541 10.819223 4.448703 42 H 7.014195 6.012401 8.301161 14.995925 6.952484 43 H 6.635113 5.943184 7.431672 14.705207 6.862541 44 H 3.262832 3.973284 4.035723 10.906568 4.128596 45 H 2.517044 4.195413 2.730795 9.136797 3.752602 46 H 5.578990 6.864234 2.969666 9.615371 6.578054 47 H 6.621084 7.852122 3.465563 10.532020 7.696646 48 H 6.030030 6.830247 4.170469 11.310908 6.892783 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337452 1.550170 0.000000 14 C 4.755682 2.547985 1.560060 0.000000 15 C 5.826001 3.914211 2.550751 1.534577 0.000000 16 C 5.433958 2.956609 2.519085 1.506594 2.483368 17 C 7.215273 4.762290 4.811548 3.914158 4.678279 18 C 6.676626 4.354646 4.269938 3.670101 4.345208 19 C 10.405514 8.932873 8.939955 8.923900 9.256561 20 C 7.401368 5.332694 5.288852 4.937122 5.476653 21 C 8.389580 6.364578 6.525106 6.143603 6.766528 22 C 9.275350 7.444708 7.595362 7.343215 7.880843 23 C 9.276412 7.635795 7.630922 7.538008 7.919848 24 C 8.393945 6.804125 6.610726 6.600954 6.860494 25 C 7.410590 5.606993 5.353573 5.237970 5.549770 26 C 3.204844 2.506216 1.524008 2.531158 3.007447 27 C 3.585783 3.567371 2.536667 3.624139 3.676925 28 C 4.216066 4.697442 3.806866 4.769542 4.686280 29 C 4.522011 5.053059 4.347782 5.121565 5.140123 30 C 4.220700 4.367318 3.843092 4.414620 4.682509 31 C 3.565551 3.090522 2.553928 3.112108 3.645293 32 H 3.131690 4.459109 5.181264 6.615916 7.564970 33 H 1.081526 2.858230 3.533797 4.812068 5.838697 34 H 4.330562 2.639192 1.931184 2.516927 3.080897 35 H 4.882057 2.764150 2.165461 1.093078 2.160176 36 H 8.138568 5.719214 5.869584 4.950120 5.679303 37 H 8.625008 6.510555 6.806966 6.303868 7.043742 38 H 10.114022 8.304074 8.555254 8.274764 8.862244 39 H 8.648692 7.269401 6.960610 7.081617 7.203304 40 H 6.857494 5.127000 4.641931 4.613484 4.772108 41 H 3.893028 3.818177 2.738816 3.875534 3.820467 42 H 5.345599 6.097972 5.430693 6.173529 6.109568 43 H 4.877129 5.043948 4.688095 5.085035 5.399728 44 H 2.739811 1.091309 2.188556 2.812825 4.236296 45 H 3.312782 1.091497 2.178737 2.764244 4.187534 46 H 5.995619 4.196729 2.768767 2.164384 1.091919 47 H 6.786051 4.711300 3.502286 2.170087 1.092080 48 H 5.787713 4.240022 2.811285 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737537 6.609163 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715905 3.024820 2.502026 3.721409 1.400894 22 C 5.973020 4.402659 3.774264 2.455102 2.421011 23 C 6.315638 5.195994 4.264347 1.438329 2.790114 24 C 5.539663 4.938890 3.764966 2.455422 2.420930 25 C 4.155424 3.758399 2.487088 3.722705 1.400266 26 C 3.861097 6.236581 5.760362 10.324591 6.780058 27 C 4.887743 7.254509 6.588927 10.604580 7.422733 28 C 6.137823 8.539377 7.938889 11.952576 8.804185 29 C 6.574855 8.973959 8.562234 12.974734 9.576885 30 C 5.853879 8.177500 7.947014 12.754523 9.093684 31 C 4.505685 6.812043 6.585290 11.493610 7.752665 32 H 6.794395 8.027908 7.129959 8.996440 7.234721 33 H 5.689543 7.596734 7.198248 11.304619 8.074377 34 H 2.498512 4.254639 3.238596 7.131610 3.837380 35 H 2.120639 4.258130 4.328280 9.804372 5.703437 36 H 3.489110 1.079825 2.209506 6.601055 2.936010 37 H 4.817910 2.735740 2.724553 4.588809 2.160536 38 H 6.862119 5.069352 4.649797 2.672808 3.405716 39 H 6.185193 5.879154 4.636419 2.673509 3.405666 40 H 3.775454 4.026346 2.685157 4.598349 2.150295 41 H 4.926459 7.183798 6.342026 9.873598 6.990622 42 H 7.640131 10.040746 9.640468 14.000262 10.650485 43 H 6.487054 8.716789 8.629858 13.627483 9.850509 44 H 3.345121 5.071547 4.942250 9.817358 6.063216 45 H 2.569441 3.921451 3.503306 8.052674 4.427177 46 H 2.756640 4.792206 4.175586 8.556138 5.070440 47 H 2.695589 4.495194 4.396654 9.427669 5.582068 48 H 3.437608 5.711953 5.399999 10.231245 6.522193 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428475 1.398923 0.000000 25 C 2.416863 2.791650 2.407601 1.387000 0.000000 26 C 8.039688 9.088884 9.052715 7.960458 6.744972 27 C 8.742973 9.662089 9.429793 8.224155 7.130929 28 C 10.124835 11.048119 10.798521 9.574741 8.501746 29 C 10.856409 11.878732 11.758060 10.592763 9.439719 30 C 10.305035 11.424542 11.465025 10.395870 9.157474 31 C 8.941632 10.082121 10.177898 9.157444 7.889944 32 H 8.031652 8.485567 8.196380 7.411218 6.896116 33 H 9.086031 10.059213 10.122970 9.227840 8.162494 34 H 5.161028 6.046572 5.877834 4.761873 3.580779 35 H 6.797576 8.069322 8.395014 7.546216 6.170064 36 H 2.925188 4.245391 5.260723 5.278614 4.282386 37 H 1.084724 2.136002 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875115 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332239 9.136726 8.770687 7.509951 6.517912 42 H 11.935831 12.948626 12.801989 11.617405 10.484478 43 H 11.011471 12.183012 12.309364 11.289508 10.019147 44 H 7.008702 8.169510 8.490027 7.733601 6.498957 45 H 5.361558 6.453521 6.740592 6.028609 4.845832 46 H 6.427424 7.413050 7.282418 6.126831 4.895346 47 H 6.781938 7.935309 8.076658 7.110684 5.798463 48 H 7.826851 8.927770 8.917585 7.806779 6.524802 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540757 5.471661 6.257552 7.030343 7.084575 33 H 3.038489 3.522531 3.890540 3.874908 3.430506 34 H 3.200153 3.616440 5.002471 5.883955 5.639437 35 H 2.741852 4.021308 4.968897 5.020344 4.064573 36 H 7.287542 8.328405 9.606745 10.007805 9.164812 37 H 8.326312 9.168237 10.531898 11.147188 10.472142 38 H 10.062362 10.680513 12.066663 12.865762 12.364951 39 H 8.198405 8.280138 9.582957 10.695555 10.638782 40 H 5.936273 6.206549 7.557978 8.548060 8.358922 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166665 1.083613 44 H 2.743356 3.986072 4.912566 4.963867 4.030674 45 H 3.457080 4.471202 5.688121 6.112648 5.416165 46 H 3.348600 3.696525 4.803846 5.520235 5.293101 47 H 4.008416 4.732349 5.658981 5.992659 5.437894 48 H 2.668315 3.178569 3.940605 4.284065 3.914603 31 32 33 34 35 31 C 0.000000 32 H 6.387105 0.000000 33 H 2.975617 4.164453 0.000000 34 H 4.435081 4.943909 4.908543 0.000000 35 H 2.795155 7.125467 4.727476 3.521262 0.000000 36 H 7.803591 8.848404 8.522543 5.294942 5.201030 37 H 9.090460 8.495925 9.251840 5.689596 6.804098 38 H 11.009081 9.252722 10.899715 7.070249 8.938489 39 H 9.472686 7.447965 9.512782 5.041736 8.089532 40 H 7.147470 6.504885 7.574944 2.790700 5.628692 41 H 3.371744 5.127945 4.106747 3.184373 4.515702 42 H 3.388299 7.790156 4.636833 6.936790 6.027321 43 H 2.134360 7.878979 3.949431 6.557289 4.532512 44 H 2.796472 5.164342 2.700424 3.627726 2.583756 45 H 4.097985 4.600120 3.801251 2.521766 3.093849 46 H 4.290358 7.312741 6.170770 2.632702 3.062786 47 H 4.443583 8.541667 6.760774 3.904559 2.515627 48 H 3.114260 7.776416 5.645525 3.731961 2.484139 36 37 38 39 40 36 H 0.000000 37 H 2.306191 0.000000 38 H 4.709974 2.464870 0.000000 39 H 6.292942 4.959580 4.301173 0.000000 40 H 4.751891 4.297530 4.959422 2.479881 0.000000 41 H 8.260563 8.870276 10.178159 7.461159 5.546003 42 H 11.070018 12.230289 13.939936 11.681343 9.573540 43 H 9.652064 11.092708 13.090087 11.586805 9.265048 44 H 5.958043 7.006975 8.971785 8.262599 6.071593 45 H 4.827691 5.469908 7.274715 6.601261 4.537772 46 H 5.805248 6.863076 8.440591 6.354940 4.010045 47 H 5.388760 6.970717 8.869178 7.527266 5.132130 48 H 6.710787 8.106395 9.919719 8.072588 5.681662 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479966 5.961037 4.502697 0.000000 45 H 4.552117 7.167961 6.064813 1.778415 0.000000 46 H 3.525009 6.483670 6.129869 4.755634 4.375152 47 H 4.897466 6.913623 6.022619 4.918732 4.847411 48 H 3.518082 5.187042 4.626099 4.443803 4.750878 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361367 0.0722604 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9198089468 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000006 -0.000011 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1631. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2791 393. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2912. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 1278 224. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 A.U. after 3 cycles NFock= 3 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 0.000000149 -0.000003340 -0.000001534 2 9 -0.000001035 -0.000001434 -0.000000326 3 9 0.000001350 0.000003445 0.000001130 4 8 0.000000523 0.000001027 0.000000281 5 7 -0.000002286 0.000000907 0.000000976 6 7 -0.000002241 0.000001491 0.000001517 7 7 -0.000003409 0.000002465 0.000002138 8 7 0.000000677 -0.000001142 -0.000000768 9 7 0.000001261 0.000001155 0.000000208 10 6 -0.000002949 0.000002575 0.000002087 11 6 -0.000002718 0.000001505 0.000001470 12 6 -0.000001671 -0.000000350 0.000000347 13 6 -0.000000036 0.000000011 0.000000015 14 6 0.000000634 -0.000001264 -0.000000709 15 6 0.000002171 -0.000000930 -0.000001111 16 6 0.000000325 -0.000001651 -0.000001033 17 6 0.000000133 -0.000003000 -0.000001444 18 6 0.000000352 -0.000001819 -0.000000718 19 6 0.000000808 0.000000901 -0.000000280 20 6 0.000000607 -0.000001124 -0.000000752 21 6 0.000000109 -0.000001745 -0.000000757 22 6 0.000000439 -0.000001221 -0.000000646 23 6 0.000000988 0.000000026 -0.000000174 24 6 0.000001393 0.000000654 0.000000086 25 6 0.000001304 0.000000054 -0.000000313 26 6 0.000000082 0.000000517 0.000000215 27 6 0.000000677 0.000001794 0.000000588 28 6 0.000000776 0.000002216 0.000000780 29 6 0.000000270 0.000001485 0.000000582 30 6 -0.000000354 0.000000241 0.000000199 31 6 -0.000000416 -0.000000219 0.000000064 32 1 -0.000003195 0.000003307 0.000002497 33 1 -0.000002825 0.000000965 0.000001387 34 1 0.000000566 0.000000640 0.000000116 35 1 0.000000197 -0.000001946 -0.000000922 36 1 -0.000000076 -0.000003812 -0.000001691 37 1 -0.000000494 -0.000002664 -0.000001065 38 1 -0.000000177 -0.000001598 -0.000000726 39 1 0.000001904 0.000001656 0.000000126 40 1 0.000001658 0.000000563 -0.000000291 41 1 0.000001078 0.000002397 0.000000736 42 1 0.000000346 0.000001882 0.000000735 43 1 -0.000000758 -0.000000393 0.000000054 44 1 -0.000002063 -0.000001004 0.000000207 45 1 -0.000001678 -0.000000668 0.000000240 46 1 0.000002622 -0.000000166 -0.000000896 47 1 0.000002666 -0.000001782 -0.000001638 48 1 0.000002316 -0.000000607 -0.000000986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003812 RMS 0.000001440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000467 RMS 0.000000092 Search for a local minimum. Step number 42 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 42 DE= -5.09D-11 DEPred=-3.06D-11 R= 1.66D+00 Trust test= 1.66D+00 RLast= 7.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00125 0.00270 0.00322 0.00532 0.00699 Eigenvalues --- 0.00875 0.01035 0.01275 0.01313 0.01632 Eigenvalues --- 0.01701 0.01802 0.01875 0.02094 0.02101 Eigenvalues --- 0.02151 0.02160 0.02187 0.02195 0.02201 Eigenvalues --- 0.02209 0.02212 0.02224 0.02233 0.02241 Eigenvalues --- 0.02255 0.02263 0.02272 0.02299 0.02402 Eigenvalues --- 0.02441 0.02491 0.02939 0.03663 0.04546 Eigenvalues --- 0.04774 0.05158 0.05402 0.05514 0.05656 Eigenvalues --- 0.05680 0.05944 0.06676 0.06890 0.07108 Eigenvalues --- 0.07807 0.08458 0.08537 0.09450 0.12639 Eigenvalues --- 0.15188 0.15522 0.15872 0.15948 0.15981 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16008 Eigenvalues --- 0.16019 0.16071 0.16140 0.17131 0.17401 Eigenvalues --- 0.18960 0.19364 0.21074 0.22030 0.22079 Eigenvalues --- 0.22917 0.22984 0.23480 0.23612 0.24045 Eigenvalues --- 0.24592 0.24663 0.24859 0.24914 0.24992 Eigenvalues --- 0.25100 0.25211 0.25673 0.25954 0.26820 Eigenvalues --- 0.28284 0.29419 0.29544 0.30616 0.31296 Eigenvalues --- 0.33170 0.34125 0.34446 0.34567 0.34618 Eigenvalues --- 0.34683 0.34873 0.34940 0.35328 0.35439 Eigenvalues --- 0.35492 0.35524 0.35543 0.35577 0.35581 Eigenvalues --- 0.35671 0.35798 0.36083 0.36333 0.37412 Eigenvalues --- 0.38530 0.39264 0.39996 0.42169 0.42548 Eigenvalues --- 0.43116 0.43669 0.45826 0.46042 0.46548 Eigenvalues --- 0.46794 0.46970 0.47284 0.47367 0.47728 Eigenvalues --- 0.48056 0.49263 0.50438 0.51269 0.52446 Eigenvalues --- 0.53062 0.53643 0.54118 0.56174 0.60124 Eigenvalues --- 0.64881 0.67933 1.30107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-1.84286503D-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: 0.39163 0.60837 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001545 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 -0.00000 -0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 0.00000 0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 -0.00000 -0.00000 0.00000 0.00000 2.55847 R4 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 -0.00000 -0.00000 0.00000 -0.00000 2.65472 R6 1.84069 0.00000 -0.00000 0.00000 -0.00000 1.84069 R7 2.54744 0.00000 -0.00000 0.00000 0.00000 2.54744 R8 2.54279 0.00000 0.00000 0.00000 0.00000 2.54279 R9 2.73856 0.00000 0.00000 -0.00000 0.00000 2.73856 R10 2.49345 0.00000 -0.00000 0.00000 -0.00000 2.49345 R11 2.56916 0.00000 0.00000 -0.00000 0.00000 2.56916 R12 2.49454 -0.00000 -0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 0.00000 0.00000 -0.00000 0.00000 2.45928 R14 2.61010 0.00000 -0.00000 0.00000 0.00000 2.61010 R15 2.18792 0.00000 -0.00000 0.00000 0.00000 2.18792 R16 2.04213 -0.00000 -0.00000 0.00000 -0.00000 2.04213 R17 2.04379 -0.00000 -0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 0.00000 -0.00000 0.00000 -0.00000 2.92940 R19 2.06227 -0.00000 0.00000 0.00000 0.00000 2.06227 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.94809 0.00000 0.00000 -0.00000 0.00000 2.94809 R22 2.87996 -0.00000 -0.00000 0.00000 -0.00000 2.87996 R23 2.89993 0.00000 -0.00000 0.00000 -0.00000 2.89993 R24 2.84705 -0.00000 -0.00000 0.00000 -0.00000 2.84705 R25 2.06562 -0.00000 -0.00000 -0.00000 -0.00000 2.06562 R26 2.06343 0.00000 -0.00000 0.00000 -0.00000 2.06343 R27 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R28 2.06416 -0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58320 -0.00000 0.00000 0.00000 0.00000 2.58320 R30 2.04057 -0.00000 -0.00000 0.00000 0.00000 2.04057 R31 2.78605 0.00000 0.00000 -0.00000 0.00000 2.78605 R32 2.71805 -0.00000 0.00000 -0.00000 -0.00000 2.71805 R33 2.64731 -0.00000 -0.00000 0.00000 0.00000 2.64731 R34 2.64612 0.00000 -0.00000 0.00000 0.00000 2.64612 R35 2.61895 -0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04983 0.00000 0.00000 -0.00000 0.00000 2.04983 R37 2.64540 -0.00000 -0.00000 -0.00000 -0.00000 2.64540 R38 2.04852 -0.00000 -0.00000 -0.00000 -0.00000 2.04852 R39 2.64358 -0.00000 -0.00000 -0.00000 -0.00000 2.64358 R40 2.62105 -0.00000 0.00000 -0.00000 -0.00000 2.62105 R41 2.04872 -0.00000 -0.00000 0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63477 -0.00000 0.00000 -0.00000 -0.00000 2.63477 R44 2.63587 -0.00000 -0.00000 0.00000 0.00000 2.63587 R45 2.62003 -0.00000 -0.00000 0.00000 0.00000 2.62003 R46 2.04525 -0.00000 0.00000 -0.00000 -0.00000 2.04525 R47 2.61831 0.00000 0.00000 -0.00000 0.00000 2.61831 R48 2.62919 0.00000 -0.00000 0.00000 -0.00000 2.62919 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61669 0.00000 0.00000 -0.00000 -0.00000 2.61669 R51 2.04773 0.00000 -0.00000 0.00000 0.00000 2.04773 A1 1.56221 0.00000 -0.00000 0.00000 0.00000 1.56221 A2 1.87019 0.00000 0.00000 -0.00000 0.00000 1.87019 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11010 0.00000 0.00000 -0.00000 0.00000 2.11010 A5 2.25696 -0.00000 -0.00000 0.00000 -0.00000 2.25696 A6 1.79034 -0.00000 0.00000 -0.00000 -0.00000 1.79034 A7 1.78701 0.00000 -0.00000 0.00000 0.00000 1.78701 A8 1.95473 0.00000 -0.00000 0.00000 -0.00000 1.95473 A9 2.00678 0.00000 -0.00000 0.00000 0.00000 2.00678 A10 2.12408 -0.00000 0.00000 -0.00000 -0.00000 2.12408 A11 2.15231 0.00000 -0.00000 0.00000 0.00000 2.15231 A12 1.92665 0.00000 0.00000 -0.00000 -0.00000 1.92665 A13 2.14307 -0.00000 -0.00000 0.00000 -0.00000 2.14307 A14 2.21343 0.00000 0.00000 -0.00000 0.00000 2.21343 A15 1.94488 0.00000 -0.00000 0.00000 0.00000 1.94488 A16 1.90357 -0.00000 -0.00000 0.00000 0.00000 1.90357 A17 1.85871 -0.00000 0.00000 -0.00000 -0.00000 1.85871 A18 1.93203 -0.00000 -0.00000 0.00000 0.00000 1.93203 A19 1.91832 -0.00000 0.00000 -0.00000 -0.00000 1.91832 A20 1.90455 0.00000 0.00000 -0.00000 -0.00000 1.90455 A21 1.91323 0.00000 -0.00000 -0.00000 -0.00000 1.91323 A22 1.93146 0.00000 -0.00000 0.00000 0.00000 1.93146 A23 1.86668 -0.00000 0.00000 0.00000 0.00000 1.86668 A24 1.92012 -0.00000 0.00000 -0.00000 -0.00000 1.92012 A25 1.90626 0.00000 -0.00000 0.00000 0.00000 1.90626 A26 1.92525 0.00000 0.00000 -0.00000 0.00000 1.92525 A27 1.93770 0.00000 -0.00000 0.00000 -0.00000 1.93770 A28 1.92767 -0.00000 -0.00000 0.00000 -0.00000 1.92767 A29 1.88702 -0.00000 0.00000 -0.00000 -0.00000 1.88702 A30 1.91087 0.00000 0.00000 -0.00000 0.00000 1.91087 A31 1.91011 -0.00000 0.00000 0.00000 0.00000 1.91011 A32 1.88964 0.00000 0.00000 0.00000 0.00000 1.88964 A33 1.91705 -0.00000 0.00000 -0.00000 0.00000 1.91705 A34 1.92474 0.00000 -0.00000 0.00000 -0.00000 1.92474 A35 1.92856 0.00000 -0.00000 0.00000 -0.00000 1.92856 A36 1.90015 -0.00000 -0.00000 -0.00000 -0.00000 1.90015 A37 1.89871 -0.00000 0.00000 -0.00000 -0.00000 1.89871 A38 1.89408 -0.00000 0.00000 0.00000 0.00000 1.89408 A39 1.98777 -0.00000 0.00000 -0.00000 0.00000 1.98777 A40 2.13580 0.00000 0.00000 0.00000 0.00000 2.13580 A41 2.15943 -0.00000 -0.00000 -0.00000 -0.00000 2.15943 A42 1.92602 0.00000 -0.00000 -0.00000 -0.00000 1.92602 A43 2.11004 -0.00000 0.00000 -0.00000 0.00000 2.11004 A44 2.24687 -0.00000 -0.00000 0.00000 -0.00000 2.24687 A45 1.99397 -0.00000 0.00000 -0.00000 0.00000 1.99397 A46 2.08477 -0.00000 0.00000 -0.00000 -0.00000 2.08477 A47 2.20435 0.00000 -0.00000 0.00000 0.00000 2.20435 A48 2.11087 0.00000 0.00000 -0.00000 0.00000 2.11087 A49 2.09071 0.00000 -0.00000 0.00000 -0.00000 2.09071 A50 2.08160 -0.00000 0.00000 -0.00000 0.00000 2.08160 A51 2.10532 -0.00000 -0.00000 0.00000 -0.00000 2.10532 A52 2.09789 -0.00000 -0.00000 0.00000 0.00000 2.09789 A53 2.07982 0.00000 0.00000 -0.00000 0.00000 2.07982 A54 2.08665 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.472218D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963040 7.943685 6.660950 2 9 0 -2.017632 10.800363 2.891122 3 9 0 2.343940 9.541040 -0.062669 4 8 0 1.107475 8.410683 4.434450 5 7 0 1.136134 11.165392 5.059627 6 7 0 2.178838 10.894615 5.869984 7 7 0 2.712384 12.542414 4.419269 8 7 0 -0.481838 7.355688 6.489843 9 7 0 3.710782 4.229975 12.044736 10 6 0 3.096907 11.744556 5.450730 11 6 0 1.473318 12.143709 4.199505 12 6 0 -0.086405 10.390981 5.135924 13 6 0 -0.045353 9.171871 4.179310 14 6 0 -1.329316 8.305110 4.363564 15 6 0 -1.300517 7.076309 3.444791 16 6 0 -1.461610 7.858346 5.796298 17 6 0 -2.194833 7.254303 8.033349 18 6 0 -0.875554 7.013313 7.768706 19 6 0 2.937350 4.702942 11.324592 20 6 0 0.107873 6.426481 8.697201 21 6 0 -0.142378 6.376813 10.074667 22 6 0 0.779900 5.809677 10.939795 23 6 0 1.975696 5.289815 10.430395 24 6 0 2.242053 5.342066 9.058057 25 6 0 1.310271 5.908278 8.200764 26 6 0 0.057531 9.665801 2.741239 27 6 0 1.171740 9.358334 1.961519 28 6 0 1.260277 9.850203 0.668266 29 6 0 0.278760 10.647970 0.102634 30 6 0 -0.837667 10.960963 0.871631 31 6 0 -0.925919 10.468043 2.162609 32 1 0 4.074855 11.795216 5.907732 33 1 0 0.791923 12.527182 3.452279 34 1 0 0.984178 7.984370 5.301532 35 1 0 -2.195664 8.924064 4.116262 36 1 0 -2.751483 7.048919 8.935557 37 1 0 -1.056049 6.799280 10.478836 38 1 0 0.585267 5.774298 12.005623 39 1 0 3.171103 4.938351 8.671747 40 1 0 1.505836 5.946534 7.135433 41 1 0 1.964102 8.743480 2.368319 42 1 0 0.391098 11.011740 -0.911547 43 1 0 -1.638649 11.580985 0.486640 44 1 0 -0.933330 11.037680 4.900441 45 1 0 -0.173314 10.049989 6.169141 46 1 0 -0.411190 6.478184 3.653675 47 1 0 -2.187125 6.460156 3.608857 48 1 0 -1.280088 7.382844 2.396578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823485 0.000000 3 F 8.713359 5.416095 0.000000 4 O 4.663098 4.225958 4.799023 0.000000 5 N 5.454068 3.844724 5.507743 2.824905 0.000000 6 N 5.981013 5.147122 6.087347 3.062433 1.348047 7 N 7.640934 5.267166 5.406640 4.432512 2.188793 8 N 2.555657 5.212987 7.462987 2.804205 4.379177 9 N 9.344339 12.640149 13.291535 9.064876 10.174505 10 C 7.254943 5.796689 5.984982 4.013150 2.081592 11 C 6.586363 3.962724 5.069319 3.758260 1.345588 12 C 4.073081 2.989376 5.801236 2.416401 1.449184 13 C 4.022421 2.863791 4.882559 1.404818 2.478910 14 C 2.842123 2.977944 5.883185 2.440107 3.839813 15 C 3.722902 3.832672 5.626654 2.925475 5.026486 16 C 1.734703 4.171890 7.186178 2.959714 4.269369 17 C 1.717227 6.248875 9.559033 5.019415 5.935906 18 C 2.539747 6.279882 8.836570 4.123386 5.350304 19 C 8.189419 11.526223 12.386648 8.035537 9.179185 20 C 3.984812 7.573583 9.562206 4.807006 6.061892 21 C 4.697306 8.642204 10.906864 6.124607 7.050936 22 C 6.072240 9.874931 11.722776 7.013705 7.961592 23 C 6.755949 10.156448 11.327528 6.815056 8.004524 24 C 6.293452 9.271948 10.041385 5.664047 7.149939 25 C 4.977458 7.949825 9.085689 4.526398 6.126525 26 C 5.239624 2.369810 3.620101 2.354711 2.964301 27 C 6.417342 3.621561 2.346225 2.649067 3.586781 28 C 7.575188 4.072908 1.343195 4.034811 4.585759 29 C 7.799611 3.615565 2.348954 4.945387 5.057134 30 C 6.865667 2.344451 3.607177 4.793869 4.634328 31 C 5.545928 1.353885 4.062410 3.678136 3.623682 32 H 8.058139 6.870813 6.612342 4.736135 3.122827 33 H 6.738231 3.345206 4.866278 4.243795 2.134601 34 H 4.174949 4.769775 5.748636 0.974052 3.193823 35 H 2.832922 2.247924 6.200977 3.357905 4.124847 36 H 2.453406 7.151718 10.636826 6.083250 6.861614 37 H 4.418431 8.631727 11.410542 6.619068 7.296329 38 H 6.772167 10.728958 12.764205 8.034046 8.809892 39 H 7.120607 9.731484 9.907520 5.854087 7.480945 40 H 4.917783 7.347697 8.089225 3.677776 5.628688 41 H 6.583545 4.512016 2.586519 2.261295 3.714071 42 H 8.832095 4.506323 2.587884 5.988186 6.019436 43 H 7.287391 2.556273 4.508229 5.759966 5.365104 44 H 4.097794 2.295516 6.132935 3.359039 2.079503 45 H 3.530009 3.835360 6.740256 2.708671 2.046900 46 H 4.207532 4.673689 5.548246 2.578857 5.132332 47 H 3.481116 4.402416 6.595643 3.916702 5.940373 48 H 4.618629 3.531003 4.882549 3.303003 5.218968 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470729 6.433696 0.000000 9 N 9.213677 11.324362 7.629219 0.000000 10 C 1.319479 1.359539 5.757545 10.016320 0.000000 11 C 2.201929 1.320056 5.656272 11.365785 2.088283 12 C 2.433889 3.602149 3.347008 10.005413 3.473433 13 C 3.282263 4.361566 2.971127 10.019770 4.255469 14 C 4.613240 5.856039 2.478040 10.050359 5.709918 15 C 5.706744 6.850641 3.165538 10.352477 6.719647 16 C 4.741015 6.423312 1.301393 8.886039 6.000177 17 C 6.087776 8.068858 2.308039 7.753326 7.405052 18 C 5.291404 7.393442 1.381205 6.860457 6.598342 19 C 8.286430 10.449470 6.488660 1.157800 9.171262 20 C 5.678580 7.904987 2.466499 5.386240 6.910558 21 C 6.593780 8.840126 3.731541 4.830830 7.790149 22 C 7.315504 9.569822 4.876905 3.508051 8.409586 23 C 7.228582 9.448626 5.082839 2.596128 8.229086 24 C 6.403016 8.578146 4.250881 3.509153 7.398342 25 C 5.572297 7.763851 2.869477 4.832729 6.694541 26 C 3.974792 4.258982 4.436166 11.377587 4.571692 27 C 4.318623 4.307259 5.220213 11.593880 4.644880 28 C 5.384461 4.840107 6.568738 12.923467 5.462027 29 C 6.077291 5.305166 7.225930 13.985107 6.143825 30 C 5.838428 5.262090 6.684977 13.814226 6.087942 31 C 4.854494 4.757392 5.348730 12.572546 5.350173 32 H 2.099379 2.151779 6.388405 9.748243 1.080648 33 H 3.230186 2.150226 6.131363 12.296084 3.149486 34 H 3.196854 4.953872 1.989102 8.185392 4.315655 35 H 5.108315 6.105179 3.321278 10.944462 6.143882 36 H 6.963848 8.968232 3.350659 7.705472 8.270229 37 H 6.962598 9.159859 4.068338 5.637024 8.184415 38 H 8.148815 10.386760 5.836381 3.486446 9.215147 39 H 6.656692 8.724435 4.893690 3.488568 7.530264 40 H 5.151486 7.234566 2.520585 5.648859 6.243940 41 H 4.115234 4.381577 4.989543 10.819226 4.448703 42 H 7.014193 6.012398 8.301162 14.995929 6.952481 43 H 6.635111 5.943181 7.431674 14.705214 6.862538 44 H 3.262832 3.973284 4.035728 10.906583 4.128596 45 H 2.517043 4.195413 2.730804 9.136814 3.752601 46 H 5.578991 6.864236 2.969655 9.615352 6.578056 47 H 6.621085 7.852122 3.465554 10.532001 7.696647 48 H 6.030029 6.830247 4.170462 11.310893 6.892783 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337452 1.550170 0.000000 14 C 4.755682 2.547985 1.560060 0.000000 15 C 5.826001 3.914211 2.550751 1.534577 0.000000 16 C 5.433956 2.956607 2.519084 1.506594 2.483369 17 C 7.215260 4.762277 4.811543 3.914158 4.678285 18 C 6.676627 4.354646 4.269938 3.670100 4.345205 19 C 10.405540 8.932888 8.939961 8.923899 9.256547 20 C 7.401378 5.332700 5.288854 4.937121 5.476646 21 C 8.389582 6.364578 6.525105 6.143602 6.766524 22 C 9.275359 7.444712 7.595363 7.343214 7.880836 23 C 9.276434 7.635808 7.630927 7.538007 7.919836 24 C 8.393976 6.804145 6.610734 6.600953 6.860479 25 C 7.410617 5.607010 5.353582 5.237969 5.549756 26 C 3.204843 2.506216 1.524008 2.531159 3.007448 27 C 3.585783 3.567371 2.536667 3.624139 3.676926 28 C 4.216065 4.697442 3.806866 4.769542 4.686282 29 C 4.522009 5.053059 4.347782 5.121565 5.140125 30 C 4.220698 4.367319 3.843092 4.414620 4.682512 31 C 3.565549 3.090522 2.553927 3.112108 3.645295 32 H 3.131690 4.459109 5.181264 6.615918 7.564971 33 H 1.081526 2.858230 3.533797 4.812067 5.838697 34 H 4.330568 2.639194 1.931184 2.516925 3.080891 35 H 4.882056 2.764151 2.165461 1.093078 2.160176 36 H 8.138551 5.719198 5.869578 4.950120 5.679311 37 H 8.624999 6.510547 6.806961 6.303867 7.043742 38 H 10.114025 8.304075 8.555253 8.274763 8.862238 39 H 8.648734 7.269427 6.960622 7.081615 7.203285 40 H 6.857529 5.127024 4.641944 4.613483 4.772090 41 H 3.893028 3.818177 2.738816 3.875535 3.820468 42 H 5.345597 6.097972 5.430693 6.173529 6.109570 43 H 4.877126 5.043948 4.688095 5.085035 5.399731 44 H 2.739811 1.091309 2.188556 2.812824 4.236295 45 H 3.312782 1.091497 2.178737 2.764245 4.187534 46 H 5.995621 4.196728 2.768768 2.164384 1.091919 47 H 6.786051 4.711300 3.502286 2.170086 1.092080 48 H 5.787713 4.240022 2.811284 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737536 6.609162 5.702664 0.000000 20 C 3.595657 2.535437 1.474314 4.228441 0.000000 21 C 4.715905 3.024821 2.502026 3.721409 1.400894 22 C 5.973020 4.402659 3.774264 2.455102 2.421011 23 C 6.315638 5.195994 4.264347 1.438328 2.790114 24 C 5.539663 4.938890 3.764966 2.455422 2.420930 25 C 4.155424 3.758399 2.487087 3.722704 1.400266 26 C 3.861097 6.236577 5.760362 10.324596 6.780059 27 C 4.887743 7.254507 6.588927 10.604584 7.422734 28 C 6.137823 8.539375 7.938890 11.952580 8.804186 29 C 6.574854 8.973956 8.562234 12.974738 9.576887 30 C 5.853877 8.177495 7.947014 12.754528 9.093685 31 C 4.505684 6.812038 6.585289 11.493615 7.752667 32 H 6.794396 8.027897 7.129963 8.996480 7.234736 33 H 5.689540 7.596721 7.198248 11.304641 8.074385 34 H 2.498511 4.254636 3.238596 7.131614 3.837382 35 H 2.120639 4.258130 4.328280 9.804373 5.703438 36 H 3.489110 1.079825 2.209506 6.601054 2.936010 37 H 4.817910 2.735741 2.724553 4.588809 2.160536 38 H 6.862119 5.069352 4.649797 2.672808 3.405716 39 H 6.185193 5.879154 4.636419 2.673509 3.405666 40 H 3.775453 4.026346 2.685157 4.598349 2.150295 41 H 4.926459 7.183797 6.342026 9.873600 6.990623 42 H 7.640131 10.040743 9.640468 14.000266 10.650486 43 H 6.487052 8.716784 8.629857 13.627489 9.850510 44 H 3.345116 5.071532 4.942248 9.817372 6.063220 45 H 2.569439 3.921437 3.503305 8.052690 4.427184 46 H 2.756640 4.792211 4.175581 8.556119 5.070429 47 H 2.695590 4.495204 4.396652 9.427652 5.582060 48 H 3.437608 5.711958 5.399996 10.231231 6.522186 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428475 1.398923 0.000000 25 C 2.416863 2.791650 2.407601 1.387000 0.000000 26 C 8.039687 9.088884 9.052719 7.960466 6.744979 27 C 8.742971 9.662088 9.429796 8.224162 7.130936 28 C 10.124833 11.048118 10.798524 9.574747 8.501752 29 C 10.856408 11.878732 11.758064 10.592769 9.439725 30 C 10.305034 11.424543 11.465029 10.395877 9.157480 31 C 8.941631 10.082122 10.177903 9.157451 7.889950 32 H 8.031656 8.485580 8.196413 7.411266 6.896155 33 H 9.086032 10.059220 10.122989 9.227867 8.162517 34 H 5.161026 6.046572 5.877837 4.761881 3.580787 35 H 6.797578 8.069324 8.395015 7.546217 6.170064 36 H 2.925189 4.245392 5.260723 5.278613 4.282386 37 H 1.084724 2.136002 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875115 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332236 9.136724 8.770689 7.509958 6.517919 42 H 11.935830 12.948626 12.801992 11.617411 10.484484 43 H 11.011471 12.183013 12.309369 11.289515 10.019153 44 H 7.008701 8.169514 8.490039 7.733618 6.498972 45 H 5.361558 6.453526 6.740606 6.028630 4.845851 46 H 6.427416 7.413038 7.282402 6.126811 4.895328 47 H 6.781934 7.935301 8.076642 7.110663 5.798444 48 H 7.826847 8.927763 8.917573 7.806763 6.524789 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540756 5.471660 6.257550 7.030340 7.084573 33 H 3.038489 3.522531 3.890540 3.874907 3.430503 34 H 3.200153 3.616440 5.002471 5.883954 5.639437 35 H 2.741851 4.021308 4.968896 5.020342 4.064571 36 H 7.287538 8.328402 9.606743 10.007801 9.164807 37 H 8.326308 9.168232 10.531893 11.147184 10.472138 38 H 10.062361 10.680510 12.066661 12.865760 12.364951 39 H 8.198416 8.280148 9.582966 10.695564 10.638792 40 H 5.936284 6.206560 7.557988 8.548069 8.358931 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166665 1.083613 44 H 2.743358 3.986074 4.912567 4.963869 4.030676 45 H 3.457080 4.471201 5.688121 6.112648 5.416166 46 H 3.348602 3.696529 4.803851 5.520239 5.293105 47 H 4.008417 4.732350 5.658982 5.992661 5.437896 48 H 2.668316 3.178569 3.940606 4.284068 3.914606 31 32 33 34 35 31 C 0.000000 32 H 6.387103 0.000000 33 H 2.975615 4.164453 0.000000 34 H 4.435081 4.943917 4.908548 0.000000 35 H 2.795154 7.125468 4.727474 3.521261 0.000000 36 H 7.803584 8.848388 8.522525 5.294938 5.201030 37 H 9.090456 8.495914 9.251830 5.689590 6.804100 38 H 11.009081 9.252727 10.899718 7.070247 8.938491 39 H 9.472696 7.448030 9.512818 5.041748 8.089532 40 H 7.147479 6.504937 7.574974 2.790716 5.628692 41 H 3.371744 5.127945 4.106748 3.184373 4.515701 42 H 3.388299 7.790152 4.636831 6.936790 6.027320 43 H 2.134360 7.878976 3.949428 6.557289 4.532510 44 H 2.796474 5.164341 2.700424 3.627728 2.583756 45 H 4.097986 4.600119 3.801251 2.521768 3.093852 46 H 4.290361 7.312743 6.170772 2.632695 3.062786 47 H 4.443584 8.541668 6.760773 3.904554 2.515626 48 H 3.114263 7.776416 5.645525 3.731955 2.484140 36 37 38 39 40 36 H 0.000000 37 H 2.306193 0.000000 38 H 4.709975 2.464870 0.000000 39 H 6.292942 4.959580 4.301173 0.000000 40 H 4.751890 4.297530 4.959422 2.479881 0.000000 41 H 8.260562 8.870270 10.178155 7.461170 5.546015 42 H 11.070014 12.230285 13.939934 11.681352 9.573549 43 H 9.652058 11.092705 13.090087 11.586814 9.265056 44 H 5.958024 7.006966 8.971785 8.262622 6.071613 45 H 4.827674 5.469899 7.274716 6.601288 4.537797 46 H 5.805255 6.863072 8.440582 6.354916 4.010022 47 H 5.388773 6.970720 8.869173 7.527241 5.132105 48 H 6.710794 8.106394 9.919713 8.072570 5.681646 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529593 0.000000 44 H 4.479967 5.961039 4.502698 0.000000 45 H 4.552116 7.167961 6.064814 1.778415 0.000000 46 H 3.525013 6.483675 6.129873 4.755634 4.375151 47 H 4.897467 6.913624 6.022621 4.918731 4.847411 48 H 3.518081 5.187045 4.626102 4.443804 4.750878 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361369 0.0722602 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9196681745 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000013 0.000007 -0.000007 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1861. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 2365 53. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2579 482. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003395 -0.000001544 2 9 -0.000001015 -0.000001414 -0.000000319 3 9 0.000001359 0.000003419 0.000001114 4 8 0.000000525 0.000001006 0.000000286 5 7 -0.000002200 0.000000804 0.000001130 6 7 -0.000002423 0.000001620 0.000001376 7 7 -0.000003160 0.000002487 0.000002112 8 7 0.000000601 -0.000000989 -0.000000633 9 7 0.000001218 0.000001233 0.000000160 10 6 -0.000002962 0.000002531 0.000002091 11 6 -0.000002875 0.000001385 0.000001578 12 6 -0.000001573 -0.000000268 0.000000365 13 6 -0.000000085 0.000000035 0.000000011 14 6 0.000000640 -0.000001201 -0.000000772 15 6 0.000002183 -0.000000922 -0.000001084 16 6 0.000000617 -0.000001795 -0.000000857 17 6 0.000000112 -0.000003095 -0.000001425 18 6 0.000000465 -0.000001754 -0.000001036 19 6 0.000001104 0.000000676 0.000000001 20 6 0.000000591 -0.000001148 -0.000000692 21 6 0.000000049 -0.000001792 -0.000000809 22 6 0.000000226 -0.000001183 -0.000000596 23 6 0.000000909 0.000000095 -0.000000263 24 6 0.000001453 0.000000736 -0.000000107 25 6 0.000001261 0.000000137 -0.000000357 26 6 0.000000058 0.000000517 0.000000238 27 6 0.000000688 0.000001767 0.000000579 28 6 0.000000745 0.000002237 0.000000776 29 6 0.000000269 0.000001485 0.000000586 30 6 -0.000000335 0.000000246 0.000000220 31 6 -0.000000433 -0.000000203 0.000000037 32 1 -0.000003178 0.000003308 0.000002479 33 1 -0.000002860 0.000001004 0.000001318 34 1 0.000000564 0.000000633 0.000000120 35 1 0.000000176 -0.000001933 -0.000000930 36 1 -0.000000091 -0.000003834 -0.000001699 37 1 -0.000000503 -0.000002736 -0.000001078 38 1 -0.000000190 -0.000001664 -0.000000689 39 1 0.000001970 0.000001709 0.000000146 40 1 0.000001676 0.000000612 -0.000000242 41 1 0.000001080 0.000002373 0.000000731 42 1 0.000000347 0.000001882 0.000000741 43 1 -0.000000743 -0.000000382 0.000000062 44 1 -0.000002084 -0.000001004 0.000000189 45 1 -0.000001690 -0.000000671 0.000000211 46 1 0.000002617 -0.000000164 -0.000000897 47 1 0.000002649 -0.000001793 -0.000001634 48 1 0.000002311 -0.000000596 -0.000000994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003834 RMS 0.000001444 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 0.000000044 Search for a local minimum. Step number 43 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 43 DE= -5.46D-12 DEPred=-2.47D-11 R= 2.21D-01 Trust test= 2.21D-01 RLast= 4.51D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 ITU= -1 1 0 Eigenvalues --- 0.00161 0.00228 0.00289 0.00325 0.00679 Eigenvalues --- 0.00852 0.00991 0.01270 0.01398 0.01631 Eigenvalues --- 0.01711 0.01800 0.01871 0.02084 0.02101 Eigenvalues --- 0.02150 0.02159 0.02187 0.02194 0.02205 Eigenvalues --- 0.02206 0.02212 0.02222 0.02232 0.02238 Eigenvalues --- 0.02262 0.02263 0.02272 0.02289 0.02395 Eigenvalues --- 0.02434 0.02489 0.02939 0.03768 0.04558 Eigenvalues --- 0.04786 0.05110 0.05425 0.05543 0.05577 Eigenvalues --- 0.05665 0.06002 0.06648 0.06844 0.07339 Eigenvalues --- 0.07708 0.08397 0.08630 0.09487 0.12698 Eigenvalues --- 0.14954 0.15471 0.15919 0.15958 0.15981 Eigenvalues --- 0.16000 0.16001 0.16003 0.16008 0.16011 Eigenvalues --- 0.16020 0.16050 0.16189 0.16993 0.17272 Eigenvalues --- 0.18902 0.19790 0.21211 0.21948 0.22033 Eigenvalues --- 0.22688 0.22949 0.23294 0.23648 0.24011 Eigenvalues --- 0.24594 0.24637 0.24797 0.24889 0.24996 Eigenvalues --- 0.25064 0.25257 0.25888 0.25977 0.26376 Eigenvalues --- 0.28437 0.29391 0.29589 0.30611 0.31311 Eigenvalues --- 0.33219 0.34091 0.34306 0.34568 0.34615 Eigenvalues --- 0.34702 0.34897 0.34988 0.35349 0.35447 Eigenvalues --- 0.35495 0.35528 0.35545 0.35581 0.35591 Eigenvalues --- 0.35666 0.35815 0.36085 0.36326 0.37409 Eigenvalues --- 0.38540 0.39302 0.40221 0.42317 0.42548 Eigenvalues --- 0.43021 0.43650 0.45818 0.46038 0.46548 Eigenvalues --- 0.46846 0.46964 0.47338 0.47577 0.47750 Eigenvalues --- 0.48057 0.49363 0.50493 0.51367 0.52306 Eigenvalues --- 0.52899 0.53641 0.54173 0.56214 0.60161 Eigenvalues --- 0.64958 0.68126 1.30447 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-5.34303771D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.65092 0.34908 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000693 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 0.00000 0.00000 3.27811 R2 3.24509 -0.00000 0.00000 0.00000 0.00000 3.24509 R3 2.55847 -0.00000 -0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 0.00000 0.00000 0.00000 0.00000 2.65472 R6 1.84069 0.00000 0.00000 0.00000 0.00000 1.84069 R7 2.54744 -0.00000 -0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 -0.00000 -0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 0.00000 -0.00000 0.00000 0.00000 2.73856 R10 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R11 2.56916 -0.00000 -0.00000 0.00000 0.00000 2.56916 R12 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 -0.00000 -0.00000 -0.00000 -0.00000 2.45928 R14 2.61010 -0.00000 -0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 -0.00000 -0.00000 0.00000 0.00000 2.18792 R16 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R17 2.04379 0.00000 0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 -0.00000 0.00000 -0.00000 0.00000 2.92940 R19 2.06227 0.00000 -0.00000 0.00000 -0.00000 2.06227 R20 2.06263 -0.00000 -0.00000 -0.00000 -0.00000 2.06263 R21 2.94809 0.00000 -0.00000 -0.00000 -0.00000 2.94809 R22 2.87996 -0.00000 0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 -0.00000 0.00000 0.00000 0.00000 2.89993 R24 2.84705 0.00000 0.00000 -0.00000 0.00000 2.84705 R25 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 R26 2.06343 -0.00000 0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R28 2.06416 -0.00000 -0.00000 -0.00000 -0.00000 2.06416 R29 2.58320 0.00000 -0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 0.00000 -0.00000 0.00000 0.00000 2.04057 R31 2.78605 0.00000 -0.00000 0.00000 0.00000 2.78605 R32 2.71805 0.00000 0.00000 -0.00000 -0.00000 2.71805 R33 2.64731 0.00000 -0.00000 0.00000 0.00000 2.64731 R34 2.64612 -0.00000 -0.00000 -0.00000 -0.00000 2.64612 R35 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04983 0.00000 -0.00000 0.00000 0.00000 2.04983 R37 2.64540 -0.00000 0.00000 -0.00000 -0.00000 2.64540 R38 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 R39 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R40 2.62105 0.00000 0.00000 -0.00000 0.00000 2.62105 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 -0.00000 -0.00000 0.00000 0.00000 2.04810 R43 2.63477 0.00000 0.00000 0.00000 0.00000 2.63477 R44 2.63587 0.00000 -0.00000 -0.00000 -0.00000 2.63587 R45 2.62003 -0.00000 -0.00000 -0.00000 -0.00000 2.62003 R46 2.04525 0.00000 0.00000 -0.00000 -0.00000 2.04525 R47 2.61831 -0.00000 -0.00000 -0.00000 -0.00000 2.61831 R48 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R49 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61669 -0.00000 0.00000 0.00000 0.00000 2.61669 R51 2.04773 -0.00000 -0.00000 -0.00000 -0.00000 2.04773 A1 1.56221 -0.00000 -0.00000 -0.00000 -0.00000 1.56221 A2 1.87019 0.00000 -0.00000 -0.00000 -0.00000 1.87019 A3 1.91396 -0.00000 -0.00000 -0.00000 -0.00000 1.91396 A4 2.11010 -0.00000 -0.00000 0.00000 0.00000 2.11010 A5 2.25696 0.00000 0.00000 -0.00000 -0.00000 2.25696 A6 1.79034 0.00000 0.00000 0.00000 0.00000 1.79034 A7 1.78701 -0.00000 -0.00000 -0.00000 -0.00000 1.78701 A8 1.95473 -0.00000 0.00000 -0.00000 0.00000 1.95473 A9 2.00678 -0.00000 -0.00000 -0.00000 -0.00000 2.00678 A10 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A11 2.15231 -0.00000 -0.00000 -0.00000 -0.00000 2.15231 A12 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.14307 0.00000 0.00000 -0.00000 -0.00000 2.14307 A14 2.21343 -0.00000 -0.00000 0.00000 0.00000 2.21343 A15 1.94488 -0.00000 -0.00000 0.00000 0.00000 1.94488 A16 1.90357 0.00000 -0.00000 -0.00000 -0.00000 1.90357 A17 1.85871 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-4.688089D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963044 7.943672 6.660945 2 9 0 -2.017631 10.800367 2.891125 3 9 0 2.343936 9.541039 -0.062671 4 8 0 1.107473 8.410679 4.434447 5 7 0 1.136138 11.165386 5.059630 6 7 0 2.178841 10.894604 5.869985 7 7 0 2.712391 12.542406 4.419275 8 7 0 -0.481839 7.355689 6.489841 9 7 0 3.710787 4.229993 12.044740 10 6 0 3.096912 11.744544 5.450733 11 6 0 1.473323 12.143705 4.199511 12 6 0 -0.086403 10.390978 5.135925 13 6 0 -0.045354 9.171869 4.179309 14 6 0 -1.329319 8.305110 4.363563 15 6 0 -1.300522 7.076311 3.444787 16 6 0 -1.461612 7.858343 5.796296 17 6 0 -2.194836 7.254292 8.033344 18 6 0 -0.875555 7.013309 7.768704 19 6 0 2.937354 4.702956 11.324595 20 6 0 0.107872 6.426482 8.697200 21 6 0 -0.142379 6.376813 10.074665 22 6 0 0.779899 5.809681 10.939794 23 6 0 1.975698 5.289825 10.430396 24 6 0 2.242057 5.342076 9.058059 25 6 0 1.310273 5.908284 8.200764 26 6 0 0.057530 9.665801 2.741239 27 6 0 1.171738 9.358333 1.961518 28 6 0 1.260275 9.850204 0.668266 29 6 0 0.278759 10.647974 0.102635 30 6 0 -0.837667 10.960968 0.871634 31 6 0 -0.925919 10.468047 2.162610 32 1 0 4.074861 11.795201 5.907735 33 1 0 0.791929 12.527182 3.452286 34 1 0 0.984176 7.984367 5.301529 35 1 0 -2.195665 8.924066 4.116263 36 1 0 -2.751487 7.048904 8.935551 37 1 0 -1.056053 6.799276 10.478833 38 1 0 0.585265 5.774302 12.005622 39 1 0 3.171109 4.938365 8.671750 40 1 0 1.505839 5.946540 7.135434 41 1 0 1.964098 8.743476 2.368316 42 1 0 0.391097 11.011745 -0.911545 43 1 0 -1.638647 11.580993 0.486645 44 1 0 -0.933327 11.037679 4.900443 45 1 0 -0.173313 10.049984 6.169142 46 1 0 -0.411196 6.478184 3.653669 47 1 0 -2.187132 6.460159 3.608853 48 1 0 -1.280094 7.382848 2.396575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823489 0.000000 3 F 8.713359 5.416095 0.000000 4 O 4.663099 4.225958 4.799023 0.000000 5 N 5.454075 3.844724 5.507744 2.824905 0.000000 6 N 5.981020 5.147122 6.087348 3.062432 1.348047 7 N 7.640942 5.267167 5.406644 4.432512 2.188793 8 N 2.555657 5.212986 7.462987 2.804204 4.379171 9 N 9.344339 12.640144 13.291534 9.064874 10.174490 10 C 7.254950 5.796690 5.984984 4.013149 2.081592 11 C 6.586371 3.962725 5.069322 3.758261 1.345588 12 C 4.073089 2.989376 5.801236 2.416401 1.449184 13 C 4.022424 2.863791 4.882559 1.404818 2.478910 14 C 2.842122 2.977944 5.883185 2.440107 3.839813 15 C 3.722898 3.832672 5.626653 2.925475 5.026486 16 C 1.734703 4.171891 7.186178 2.959714 4.269369 17 C 1.717227 6.248877 9.559034 5.019416 5.935909 18 C 2.539747 6.279882 8.836570 4.123386 5.350302 19 C 8.189419 11.526219 12.386647 8.035535 9.179171 20 C 3.984812 7.573582 9.562206 4.807005 6.061886 21 C 4.697306 8.642202 10.906864 6.124607 7.050930 22 C 6.072240 9.874928 11.722776 7.013704 7.961584 23 C 6.755949 10.156444 11.327527 6.815054 8.004512 24 C 6.293452 9.271945 10.041384 5.664044 7.149926 25 C 4.977458 7.949823 9.085688 4.526395 6.126514 26 C 5.239627 2.369810 3.620101 2.354711 2.964301 27 C 6.417344 3.621561 2.346225 2.649067 3.586782 28 C 7.575189 4.072907 1.343195 4.034811 4.585760 29 C 7.799613 3.615565 2.348954 4.945387 5.057135 30 C 6.865670 2.344451 3.607177 4.793869 4.634329 31 C 5.545931 1.353885 4.062410 3.678136 3.623683 32 H 8.058145 6.870814 6.612343 4.736134 3.122827 33 H 6.738240 3.345208 4.866282 4.243796 2.134601 34 H 4.174951 4.769775 5.748636 0.974052 3.193821 35 H 2.832922 2.247924 6.200977 3.357905 4.124847 36 H 2.453406 7.151720 10.636826 6.083251 6.861619 37 H 4.418430 8.631725 11.410543 6.619068 7.296326 38 H 6.772167 10.728954 12.764205 8.034045 8.809884 39 H 7.120607 9.731480 9.907519 5.854084 7.480930 40 H 4.917784 7.347696 8.089223 3.677772 5.628676 41 H 6.583546 4.512016 2.586519 2.261295 3.714072 42 H 8.832097 4.506323 2.587884 5.988186 6.019437 43 H 7.287394 2.556273 4.508229 5.759966 5.365105 44 H 4.097804 2.295515 6.132934 3.359039 2.079503 45 H 3.530016 3.835358 6.740256 2.708671 2.046900 46 H 4.207528 4.673689 5.548245 2.578858 5.132332 47 H 3.481108 4.402417 6.595642 3.916702 5.940373 48 H 4.618625 3.531002 4.882548 3.303004 5.218968 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470723 6.433691 0.000000 9 N 9.213658 11.324342 7.629219 0.000000 10 C 1.319479 1.359539 5.757539 10.016299 0.000000 11 C 2.201929 1.320056 5.656268 11.365768 2.088283 12 C 2.433889 3.602149 3.347004 10.005403 3.473434 13 C 3.282263 4.361566 2.971126 10.019767 4.255468 14 C 4.613239 5.856039 2.478040 10.050359 5.709918 15 C 5.706744 6.850642 3.165541 10.352484 6.719646 16 C 4.741014 6.423312 1.301393 8.886039 6.000176 17 C 6.087778 8.068861 2.308039 7.753326 7.405055 18 C 5.291401 7.393439 1.381205 6.860457 6.598338 19 C 8.286412 10.449452 6.488661 1.157800 9.171242 20 C 5.678572 7.904979 2.466499 5.386240 6.910549 21 C 6.593773 8.840118 3.731540 4.830830 7.790141 22 C 7.315493 9.569811 4.876905 3.508051 8.409574 23 C 7.228566 9.448610 5.082839 2.596128 8.229068 24 C 6.402998 8.578129 4.250881 3.509153 7.398323 25 C 5.572282 7.763837 2.869478 4.832729 6.694526 26 C 3.974792 4.258984 4.436164 11.377584 4.571693 27 C 4.318623 4.307261 5.220212 11.593878 4.644881 28 C 5.384461 4.840110 6.568737 12.923465 5.462029 29 C 6.077291 5.305169 7.225929 13.985105 6.143827 30 C 5.838428 5.262092 6.684976 13.814223 6.087944 31 C 4.854494 4.757394 5.348729 12.572543 5.350174 32 H 2.099379 2.151779 6.388398 9.748218 1.080648 33 H 3.230186 2.150226 6.131359 12.296070 3.149486 34 H 3.196850 4.953869 1.989101 8.185390 4.315651 35 H 5.108314 6.105180 3.321277 10.944462 6.143882 36 H 6.963852 8.968237 3.350659 7.705472 8.270234 37 H 6.962595 9.159856 4.068337 5.637024 8.184411 38 H 8.148805 10.386750 5.836380 3.486446 9.215136 39 H 6.656671 8.724414 4.893691 3.488568 7.530241 40 H 5.151469 7.234551 2.520586 5.648859 6.243923 41 H 4.115234 4.381580 4.989542 10.819225 4.448704 42 H 7.014193 6.012402 8.301161 14.995927 6.952483 43 H 6.635112 5.943183 7.431673 14.705210 6.862540 44 H 3.262832 3.973284 4.035725 10.906574 4.128596 45 H 2.517044 4.195413 2.730799 9.136803 3.752601 46 H 5.578989 6.864236 2.969660 9.615362 6.578055 47 H 6.621084 7.852123 3.465558 10.532011 7.696647 48 H 6.030029 6.830248 4.170465 11.310900 6.892783 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337454 1.550170 0.000000 14 C 4.755683 2.547985 1.560060 0.000000 15 C 5.826002 3.914211 2.550751 1.534577 0.000000 16 C 5.433957 2.956607 2.519084 1.506594 2.483369 17 C 7.215263 4.762281 4.811544 3.914158 4.678283 18 C 6.676625 4.354644 4.269938 3.670100 4.345207 19 C 10.405525 8.932879 8.939958 8.923899 9.256554 20 C 7.401371 5.332696 5.288853 4.937122 5.476650 21 C 8.389575 6.364574 6.525104 6.143602 6.766527 22 C 9.275349 7.444706 7.595361 7.343214 7.880840 23 C 9.276421 7.635800 7.630924 7.538007 7.919842 24 C 8.393962 6.804136 6.610731 6.600954 6.860486 25 C 7.410606 5.607003 5.353579 5.237970 5.549762 26 C 3.204845 2.506216 1.524008 2.531159 3.007448 27 C 3.585786 3.567371 2.536667 3.624139 3.676926 28 C 4.216068 4.697442 3.806866 4.769542 4.686281 29 C 4.522012 5.053059 4.347782 5.121565 5.140125 30 C 4.220700 4.367318 3.843092 4.414620 4.682511 31 C 3.565551 3.090522 2.553927 3.112108 3.645295 32 H 3.131690 4.459109 5.181264 6.615917 7.564971 33 H 1.081526 2.858230 3.533799 4.812069 5.838699 34 H 4.330566 2.639193 1.931184 2.516926 3.080894 35 H 4.882057 2.764151 2.165461 1.093078 2.160176 36 H 8.138556 5.719203 5.869580 4.950120 5.679308 37 H 8.624995 6.510545 6.806960 6.303867 7.043743 38 H 10.114016 8.304070 8.555251 8.274763 8.862242 39 H 8.648718 7.269417 6.960618 7.081617 7.203294 40 H 6.857518 5.127016 4.641941 4.613485 4.772098 41 H 3.893031 3.818177 2.738816 3.875535 3.820468 42 H 5.345600 6.097972 5.430693 6.173529 6.109569 43 H 4.877128 5.043948 4.688095 5.085035 5.399730 44 H 2.739811 1.091309 2.188556 2.812824 4.236296 45 H 3.312782 1.091497 2.178737 2.764245 4.187534 46 H 5.995622 4.196728 2.768768 2.164384 1.091919 47 H 6.786052 4.711300 3.502286 2.170086 1.092080 48 H 5.787715 4.240022 2.811284 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737536 6.609162 5.702664 0.000000 20 C 3.595657 2.535437 1.474314 4.228441 0.000000 21 C 4.715904 3.024821 2.502026 3.721408 1.400894 22 C 5.973020 4.402659 3.774264 2.455102 2.421011 23 C 6.315638 5.195994 4.264347 1.438328 2.790114 24 C 5.539664 4.938890 3.764966 2.455422 2.420930 25 C 4.155424 3.758399 2.487087 3.722704 1.400266 26 C 3.861097 6.236578 5.760361 10.324593 6.780058 27 C 4.887743 7.254508 6.588927 10.604582 7.422734 28 C 6.137823 8.539375 7.938889 11.952578 8.804186 29 C 6.574854 8.973957 8.562233 12.974735 9.576886 30 C 5.853878 8.177497 7.947013 12.754525 9.093684 31 C 4.505684 6.812039 6.585289 11.493612 7.752666 32 H 6.794395 8.027899 7.129959 8.996457 7.234726 33 H 5.689542 7.596725 7.198247 11.304628 8.074379 34 H 2.498511 4.254638 3.238596 7.131611 3.837381 35 H 2.120639 4.258130 4.328280 9.804372 5.703437 36 H 3.489110 1.079825 2.209506 6.601054 2.936010 37 H 4.817910 2.735742 2.724553 4.588809 2.160536 38 H 6.862119 5.069352 4.649797 2.672808 3.405716 39 H 6.185193 5.879154 4.636419 2.673509 3.405666 40 H 3.775454 4.026345 2.685157 4.598349 2.150295 41 H 4.926459 7.183797 6.342026 9.873599 6.990622 42 H 7.640131 10.040744 9.640468 14.000263 10.650485 43 H 6.487053 8.716786 8.629857 13.627485 9.850509 44 H 3.345118 5.071537 4.942247 9.817363 6.063217 45 H 2.569439 3.921441 3.503304 8.052680 4.427179 46 H 2.756640 4.792209 4.175584 8.556129 5.070435 47 H 2.695590 4.495200 4.396654 9.427661 5.582065 48 H 3.437608 5.711956 5.399998 10.231238 6.522190 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428474 1.398923 0.000000 25 C 2.416863 2.791650 2.407601 1.387000 0.000000 26 C 8.039686 9.088882 9.052716 7.960463 6.744977 27 C 8.742970 9.662087 9.429794 8.224160 7.130934 28 C 10.124833 11.048117 10.798522 9.574746 8.501751 29 C 10.856407 11.878731 11.758062 10.592767 9.439723 30 C 10.305032 11.424541 11.465027 10.395875 9.157479 31 C 8.941630 10.082120 10.177900 9.157449 7.889949 32 H 8.031647 8.485567 8.196394 7.411244 6.896138 33 H 9.086027 10.059212 10.122977 9.227856 8.162508 34 H 5.161025 6.046571 5.877835 4.761878 3.580785 35 H 6.797576 8.069322 8.395014 7.546217 6.170065 36 H 2.925189 4.245392 5.260723 5.278613 4.282385 37 H 1.084724 2.136002 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875114 3.408974 2.155312 1.084138 2.150646 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332236 9.136724 8.770688 7.509957 6.517917 42 H 11.935829 12.948625 12.801991 11.617410 10.484483 43 H 11.011469 12.183010 12.309366 11.289513 10.019151 44 H 7.008698 8.169508 8.490032 7.733611 6.498965 45 H 5.361554 6.453519 6.740598 6.028620 4.845843 46 H 6.427421 7.413045 7.282410 6.126821 4.895337 47 H 6.781938 7.935307 8.076651 7.110673 5.798453 48 H 7.826849 8.927767 8.917579 7.806771 6.524795 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540757 5.471661 6.257551 7.030342 7.084574 33 H 3.038492 3.522534 3.890544 3.874911 3.430507 34 H 3.200153 3.616440 5.002471 5.883955 5.639437 35 H 2.741852 4.021308 4.968897 5.020343 4.064572 36 H 7.287539 8.328403 9.606743 10.007802 9.164808 37 H 8.326307 9.168232 10.531893 11.147183 10.472137 38 H 10.062359 10.680509 12.066660 12.865758 12.364948 39 H 8.198413 8.280146 9.582965 10.695562 10.638790 40 H 5.936282 6.206558 7.557986 8.548068 8.358929 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166665 1.083613 44 H 2.743357 3.986073 4.912566 4.963868 4.030675 45 H 3.457080 4.471201 5.688121 6.112648 5.416166 46 H 3.348602 3.696528 4.803849 5.520238 5.293104 47 H 4.008417 4.732350 5.658982 5.992660 5.437896 48 H 2.668315 3.178568 3.940606 4.284067 3.914605 31 32 33 34 35 31 C 0.000000 32 H 6.387104 0.000000 33 H 2.975618 4.164453 0.000000 34 H 4.435081 4.943913 4.908547 0.000000 35 H 2.795155 7.125468 4.727476 3.521262 0.000000 36 H 7.803586 8.848392 8.522530 5.294939 5.201030 37 H 9.090455 8.495910 9.251827 5.689591 6.804098 38 H 11.009078 9.252715 10.899709 7.070246 8.938489 39 H 9.472693 7.448003 9.512804 5.041744 8.089533 40 H 7.147478 6.504917 7.574965 2.790712 5.628693 41 H 3.371744 5.127946 4.106751 3.184373 4.515701 42 H 3.388299 7.790154 4.636835 6.936790 6.027320 43 H 2.134360 7.878977 3.949431 6.557289 4.532511 44 H 2.796473 5.164342 2.700423 3.627727 2.583756 45 H 4.097985 4.600120 3.801251 2.521767 3.093851 46 H 4.290361 7.312742 6.170773 2.632697 3.062786 47 H 4.443584 8.541668 6.760776 3.904556 2.515626 48 H 3.114263 7.776416 5.645528 3.731957 2.484140 36 37 38 39 40 36 H 0.000000 37 H 2.306194 0.000000 38 H 4.709975 2.464870 0.000000 39 H 6.292941 4.959580 4.301173 0.000000 40 H 4.751890 4.297530 4.959422 2.479881 0.000000 41 H 8.260562 8.870271 10.178155 7.461168 5.546013 42 H 11.070015 12.230284 13.939933 11.681351 9.573548 43 H 9.652060 11.092703 13.090084 11.586812 9.265055 44 H 5.958031 7.006965 8.971780 8.262613 6.071607 45 H 4.827679 5.469897 7.274710 6.601277 4.537789 46 H 5.805253 6.863075 8.440587 6.354927 4.010032 47 H 5.388768 6.970722 8.869178 7.527252 5.132116 48 H 6.710791 8.106395 9.919717 8.072578 5.681653 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479967 5.961038 4.502697 0.000000 45 H 4.552116 7.167961 6.064814 1.778415 0.000000 46 H 3.525011 6.483674 6.129872 4.755634 4.375151 47 H 4.897467 6.913624 6.022621 4.918732 4.847410 48 H 3.518080 5.187044 4.626102 4.443804 4.750878 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361368 0.0722603 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9197793148 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000010 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2556. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1358 255. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2556. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3090 1477. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 -0.000000085 -0.000003281 -0.000001489 2 9 -0.000001036 -0.000001441 -0.000000333 3 9 0.000001355 0.000003441 0.000001139 4 8 0.000000540 0.000001031 0.000000273 5 7 -0.000002162 0.000000745 0.000001216 6 7 -0.000002523 0.000001696 0.000001323 7 7 -0.000003085 0.000002550 0.000002139 8 7 0.000000533 -0.000001095 -0.000000602 9 7 0.000001203 0.000001175 0.000000145 10 6 -0.000002990 0.000002514 0.000002105 11 6 -0.000002913 0.000001245 0.000001528 12 6 -0.000001484 -0.000000208 0.000000392 13 6 -0.000000076 0.000000016 0.000000037 14 6 0.000000618 -0.000001239 -0.000000821 15 6 0.000002170 -0.000000914 -0.000001095 16 6 0.000000698 -0.000001856 -0.000000808 17 6 0.000000105 -0.000003065 -0.000001355 18 6 0.000000523 -0.000001698 -0.000001206 19 6 0.000001057 0.000000756 -0.000000038 20 6 0.000000575 -0.000001134 -0.000000687 21 6 0.000000062 -0.000001757 -0.000000769 22 6 0.000000261 -0.000001191 -0.000000612 23 6 0.000000943 0.000000054 -0.000000249 24 6 0.000001422 0.000000711 -0.000000065 25 6 0.000001290 0.000000112 -0.000000370 26 6 0.000000071 0.000000523 0.000000248 27 6 0.000000716 0.000001779 0.000000580 28 6 0.000000760 0.000002236 0.000000735 29 6 0.000000252 0.000001477 0.000000597 30 6 -0.000000340 0.000000219 0.000000209 31 6 -0.000000448 -0.000000172 0.000000018 32 1 -0.000003183 0.000003329 0.000002489 33 1 -0.000002875 0.000001017 0.000001270 34 1 0.000000550 0.000000631 0.000000127 35 1 0.000000174 -0.000001926 -0.000000938 36 1 -0.000000100 -0.000003826 -0.000001691 37 1 -0.000000496 -0.000002718 -0.000001073 38 1 -0.000000194 -0.000001654 -0.000000689 39 1 0.000001951 0.000001687 0.000000137 40 1 0.000001669 0.000000604 -0.000000238 41 1 0.000001089 0.000002389 0.000000747 42 1 0.000000348 0.000001876 0.000000740 43 1 -0.000000751 -0.000000399 0.000000059 44 1 -0.000002090 -0.000001010 0.000000191 45 1 -0.000001703 -0.000000674 0.000000211 46 1 0.000002629 -0.000000166 -0.000000890 47 1 0.000002656 -0.000001788 -0.000001633 48 1 0.000002314 -0.000000603 -0.000001003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003826 RMS 0.000001443 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 0.000000046 Search for a local minimum. Step number 44 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 44 DE= 1.00D-11 DEPred=-4.69D-12 R=-2.13D+00 Trust test=-2.13D+00 RLast= 2.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00123 0.00285 0.00312 0.00368 0.00686 Eigenvalues --- 0.00878 0.01030 0.01264 0.01300 0.01625 Eigenvalues --- 0.01698 0.01806 0.01883 0.02099 0.02107 Eigenvalues --- 0.02151 0.02159 0.02186 0.02196 0.02202 Eigenvalues --- 0.02211 0.02214 0.02222 0.02232 0.02238 Eigenvalues --- 0.02258 0.02264 0.02273 0.02299 0.02400 Eigenvalues --- 0.02438 0.02490 0.02931 0.03695 0.04559 Eigenvalues --- 0.04793 0.05180 0.05419 0.05525 0.05579 Eigenvalues --- 0.05664 0.05971 0.06685 0.06894 0.07233 Eigenvalues --- 0.07701 0.08464 0.08571 0.09474 0.12689 Eigenvalues --- 0.15370 0.15544 0.15900 0.15944 0.15981 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16009 Eigenvalues --- 0.16023 0.16057 0.16147 0.17191 0.17459 Eigenvalues --- 0.18914 0.19434 0.21207 0.22012 0.22071 Eigenvalues --- 0.22847 0.22936 0.23290 0.23625 0.24009 Eigenvalues --- 0.24580 0.24654 0.24809 0.24922 0.24988 Eigenvalues --- 0.25057 0.25287 0.25735 0.25954 0.26965 Eigenvalues --- 0.28246 0.29421 0.29554 0.30567 0.31539 Eigenvalues --- 0.33187 0.34113 0.34390 0.34569 0.34610 Eigenvalues --- 0.34693 0.34866 0.34947 0.35354 0.35443 Eigenvalues --- 0.35493 0.35526 0.35544 0.35581 0.35583 Eigenvalues --- 0.35662 0.35812 0.36086 0.36308 0.37666 Eigenvalues --- 0.38527 0.39337 0.40051 0.42196 0.42551 Eigenvalues --- 0.43179 0.43741 0.45825 0.46067 0.46594 Eigenvalues --- 0.46758 0.46969 0.47269 0.47391 0.47721 Eigenvalues --- 0.48055 0.49252 0.50508 0.51313 0.52114 Eigenvalues --- 0.53078 0.53652 0.54144 0.56209 0.60117 Eigenvalues --- 0.65034 0.68045 1.30244 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-5.00657353D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23214589D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004658 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 0.00000 0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 -0.00000 0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 0.00000 0.00000 0.00000 0.00000 1.84069 R7 2.54744 -0.00000 0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 -0.00000 0.00000 0.00000 0.00000 2.54279 R9 2.73856 -0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 -0.00000 0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 -0.00000 0.00000 0.00000 0.00000 2.56916 R12 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 -0.00000 0.00000 0.00000 0.00000 2.45928 R14 2.61010 -0.00000 0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 -0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 0.00000 0.00000 -0.00000 -0.00000 2.04213 R17 2.04379 0.00000 0.00000 0.00000 0.00000 2.04379 R18 2.92940 0.00000 0.00000 0.00000 0.00000 2.92940 R19 2.06227 0.00000 0.00000 -0.00000 -0.00000 2.06227 R20 2.06263 -0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.94809 0.00000 0.00000 0.00000 0.00000 2.94809 R22 2.87996 -0.00000 0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 -0.00000 0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 0.00000 0.00000 -0.00000 -0.00000 2.84705 R25 2.06562 0.00000 0.00000 -0.00000 -0.00000 2.06562 R26 2.06343 0.00000 0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R28 2.06416 0.00000 0.00000 -0.00000 -0.00000 2.06416 R29 2.58320 0.00000 0.00000 0.00000 0.00000 2.58320 R30 2.04057 0.00000 0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 0.00000 0.00000 0.00000 0.00000 2.78605 R32 2.71805 -0.00000 0.00000 -0.00000 -0.00000 2.71805 R33 2.64731 0.00000 0.00000 0.00000 0.00000 2.64731 R34 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R35 2.61895 0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04983 0.00000 0.00000 -0.00000 -0.00000 2.04983 R37 2.64540 -0.00000 0.00000 0.00000 0.00000 2.64540 R38 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 R39 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R40 2.62105 -0.00000 0.00000 0.00000 0.00000 2.62105 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63477 0.00000 0.00000 0.00000 0.00000 2.63477 R44 2.63587 0.00000 0.00000 -0.00000 -0.00000 2.63587 R45 2.62003 0.00000 0.00000 -0.00000 -0.00000 2.62003 R46 2.04525 0.00000 0.00000 0.00000 0.00000 2.04525 R47 2.61831 -0.00000 0.00000 0.00000 0.00000 2.61831 R48 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R49 2.04712 -0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61669 -0.00000 0.00000 0.00000 0.00000 2.61670 R51 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 A1 1.56221 -0.00000 0.00000 -0.00000 -0.00000 1.56220 A2 1.87019 -0.00000 0.00000 0.00000 0.00000 1.87020 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11010 0.00000 0.00000 -0.00000 -0.00000 2.11009 A5 2.25696 -0.00000 0.00000 0.00000 0.00000 2.25696 A6 1.79034 0.00000 0.00000 -0.00000 -0.00000 1.79034 A7 1.78701 -0.00000 0.00000 -0.00000 -0.00000 1.78701 A8 1.95473 0.00000 0.00000 -0.00000 -0.00000 1.95473 A9 2.00678 -0.00000 0.00000 0.00000 0.00000 2.00678 A10 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A11 2.15231 -0.00000 0.00000 -0.00000 -0.00000 2.15231 A12 1.92665 -0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.14307 0.00000 0.00000 -0.00000 -0.00000 2.14307 A14 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94488 0.00000 0.00000 -0.00000 -0.00000 1.94488 A16 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A17 1.85871 -0.00000 0.00000 -0.00000 -0.00000 1.85871 A18 1.93203 -0.00000 0.00000 0.00000 0.00000 1.93203 A19 1.91832 0.00000 0.00000 0.00000 0.00000 1.91832 A20 1.90455 0.00000 0.00000 0.00000 0.00000 1.90455 A21 1.91323 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0.00000 2.09188 A59 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A60 2.08711 0.00000 0.00000 -0.00000 -0.00000 2.08711 A61 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A62 2.10304 -0.00000 0.00000 -0.00000 -0.00000 2.10304 A63 2.10460 0.00000 0.00000 0.00000 0.00000 2.10460 A64 2.08331 -0.00000 0.00000 -0.00000 -0.00000 2.08331 A65 2.09525 0.00000 0.00000 -0.00000 -0.00000 2.09525 A66 2.10619 -0.00000 0.00000 -0.00000 -0.00000 2.10619 A67 2.12969 0.00000 0.00000 0.00000 0.00000 2.12969 A68 2.04686 -0.00000 0.00000 -0.00000 -0.00000 2.04686 A69 2.08798 -0.00000 0.00000 0.00000 0.00000 2.08798 A70 2.09456 0.00000 0.00000 -0.00000 -0.00000 2.09456 A71 2.10063 0.00000 0.00000 -0.00000 -0.00000 2.10063 A72 2.06855 -0.00000 0.00000 0.00000 0.00000 2.06855 A73 2.07361 0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.14102 0.00000 0.00000 -0.00000 -0.00000 2.14102 A75 2.06273 0.00000 0.00000 0.00000 0.00000 2.06273 A76 2.09680 -0.00000 0.00000 -0.00000 -0.00000 2.09680 A77 2.12366 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0.02546 -0.00000 0.00000 0.00000 0.00000 0.02546 D103 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D104 3.13583 -0.00000 0.00000 -0.00000 -0.00000 3.13583 D105 -0.02050 -0.00000 0.00000 -0.00000 -0.00000 -0.02050 D106 3.10838 0.00000 0.00000 0.00000 0.00000 3.10838 D107 -3.13041 -0.00000 0.00000 0.00000 0.00000 -3.13041 D108 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00153 D109 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14065 D110 0.00121 -0.00000 0.00000 -0.00000 -0.00000 0.00121 D111 0.00507 -0.00000 0.00000 -0.00000 -0.00000 0.00507 D112 -3.13437 -0.00000 0.00000 -0.00000 -0.00000 -3.13437 D113 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D115 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D116 3.13938 0.00000 0.00000 0.00000 0.00000 3.13938 D117 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 3.14050 0.00000 0.00000 -0.00000 -0.00000 3.14050 D119 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14065 D120 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D121 3.13044 0.00000 0.00000 0.00000 0.00000 3.13044 D122 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D123 -0.01003 0.00000 0.00000 0.00000 0.00000 -0.01003 D124 -3.13907 -0.00000 0.00000 -0.00000 -0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-2.457108D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963012 7.943770 6.660983 2 9 0 -2.017647 10.800334 2.891096 3 9 0 2.343958 9.541040 -0.062658 4 8 0 1.107484 8.410711 4.434463 5 7 0 1.136116 11.165421 5.059614 6 7 0 2.178808 10.894674 5.869994 7 7 0 2.712363 12.542445 4.419251 8 7 0 -0.481832 7.355687 6.489848 9 7 0 3.710754 4.229869 12.044708 10 6 0 3.096875 11.744614 5.450737 11 6 0 1.473304 12.143723 4.199476 12 6 0 -0.086418 10.391003 5.135913 13 6 0 -0.045351 9.171883 4.179311 14 6 0 -1.329307 8.305110 4.363571 15 6 0 -1.300489 7.076297 3.444813 16 6 0 -1.461598 7.858367 5.796311 17 6 0 -2.194808 7.254381 8.033380 18 6 0 -0.875541 7.013341 7.768722 19 6 0 2.937330 4.702859 11.324571 20 6 0 0.107878 6.426482 8.697208 21 6 0 -0.142372 6.376796 10.074673 22 6 0 0.779897 5.809633 10.939792 23 6 0 1.975686 5.289762 10.430383 24 6 0 2.242043 5.342030 9.058047 25 6 0 1.310269 5.908270 8.200763 26 6 0 0.057533 9.665799 2.741236 27 6 0 1.171750 9.358340 1.961525 28 6 0 1.260287 9.850196 0.668268 29 6 0 0.278761 10.647942 0.102621 30 6 0 -0.837675 10.960929 0.871610 31 6 0 -0.925925 10.468022 2.162593 32 1 0 4.074816 11.795295 5.907754 33 1 0 0.791917 12.527171 3.452229 34 1 0 0.984185 7.984394 5.301544 35 1 0 -2.195660 8.924050 4.116257 36 1 0 -2.751453 7.049029 8.935599 37 1 0 -1.056038 6.799266 10.478849 38 1 0 0.585263 5.774239 12.005619 39 1 0 3.171087 4.938307 8.671729 40 1 0 1.505833 5.946538 7.135432 41 1 0 1.964118 8.743500 2.368336 42 1 0 0.391098 11.011702 -0.911563 43 1 0 -1.638662 11.580935 0.486607 44 1 0 -0.933348 11.037693 4.900420 45 1 0 -0.173329 10.050020 6.169133 46 1 0 -0.411160 6.478181 3.653713 47 1 0 -2.187095 6.460140 3.608881 48 1 0 -1.280054 7.382819 2.396598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823455 0.000000 3 F 8.713355 5.416095 0.000000 4 O 4.663084 4.225958 4.799022 0.000000 5 N 5.454014 3.844733 5.507737 2.824900 0.000000 6 N 5.980954 5.147131 6.087361 3.062443 1.348046 7 N 7.640881 5.267181 5.406631 4.432504 2.188793 8 N 2.555657 5.212997 7.462988 2.804212 4.379201 9 N 9.344341 12.640181 13.291538 9.064893 10.174585 10 C 7.254884 5.796702 5.984994 4.013154 2.081591 11 C 6.586313 3.962737 5.069298 3.758247 1.345588 12 C 4.073031 2.989380 5.801233 2.416400 1.449184 13 C 4.022400 2.863791 4.882559 1.404818 2.478909 14 C 2.842123 2.977942 5.883188 2.440108 3.839813 15 C 3.722934 3.832671 5.626661 2.925474 5.026485 16 C 1.734703 4.171886 7.186179 2.959712 4.269362 17 C 1.717227 6.248860 9.559030 5.019405 5.935872 18 C 2.539748 6.279885 8.836569 4.123386 5.350308 19 C 8.189420 11.526253 12.386650 8.035552 9.179258 20 C 3.984813 7.573596 9.562206 4.807012 6.061922 21 C 4.697307 8.642229 10.906868 6.124616 7.050978 22 C 6.072241 9.874961 11.722781 7.013716 7.961649 23 C 6.755951 10.156474 11.327529 6.815068 8.004587 24 C 6.293454 9.271965 10.041382 5.664058 7.149995 25 C 4.977460 7.949835 9.085684 4.526405 6.126564 26 C 5.239608 2.369810 3.620101 2.354710 2.964301 27 C 6.417334 3.621561 2.346224 2.649067 3.586776 28 C 7.575180 4.072908 1.343195 4.034811 4.585756 29 C 7.799599 3.615564 2.348955 4.945386 5.057135 30 C 6.865650 2.344451 3.607177 4.793869 4.634333 31 C 5.545908 1.353885 4.062410 3.678135 3.623687 32 H 8.058078 6.870827 6.612364 4.736144 3.122826 33 H 6.738186 3.345218 4.866235 4.243773 2.134600 34 H 4.174936 4.769776 5.748634 0.974052 3.193829 35 H 2.832915 2.247921 6.200980 3.357906 4.124851 36 H 2.453405 7.151697 10.636821 6.083238 6.861570 37 H 4.418432 8.631757 11.410551 6.619077 7.296367 38 H 6.772168 10.728993 12.764213 8.034059 8.809953 39 H 7.120609 9.731497 9.907513 5.854098 7.481005 40 H 4.917786 7.347696 8.089216 3.677780 5.628717 41 H 6.583540 4.512016 2.586519 2.261295 3.714063 42 H 8.832085 4.506323 2.587885 5.988185 6.019438 43 H 7.287372 2.556274 4.508229 5.759966 5.365112 44 H 4.097741 2.295523 6.132932 3.359039 2.079504 45 H 3.529949 3.835362 6.740253 2.708670 2.046899 46 H 4.207561 4.673691 5.548261 2.578861 5.132333 47 H 3.481169 4.402410 6.595649 3.916703 5.940372 48 H 4.618657 3.531002 4.882553 3.302998 5.218966 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470755 6.433717 0.000000 9 N 9.213771 11.324456 7.629219 0.000000 10 C 1.319478 1.359540 5.757567 10.016421 0.000000 11 C 2.201929 1.320056 5.656293 11.365867 2.088283 12 C 2.433888 3.602150 3.347034 10.005475 3.473433 13 C 3.282271 4.361565 2.971139 10.019795 4.255474 14 C 4.613245 5.856040 2.478038 10.050357 5.709922 15 C 5.706751 6.850641 3.165516 10.352434 6.719652 16 C 4.741007 6.423304 1.301393 8.886039 6.000169 17 C 6.087732 8.068821 2.308038 7.753327 7.405008 18 C 5.291404 7.393443 1.381204 6.860457 6.598340 19 C 8.286516 10.449554 6.488661 1.157800 9.171352 20 C 5.678611 7.905014 2.466499 5.386240 6.910586 21 C 6.593817 8.840167 3.731546 4.830830 7.790185 22 C 7.315561 9.569882 4.876909 3.508050 8.409644 23 C 7.228654 9.448694 5.082840 2.596128 8.229159 24 C 6.403088 8.578206 4.250877 3.509153 7.398413 25 C 5.572348 7.763890 2.869472 4.832729 6.694589 26 C 3.974804 4.258984 4.436172 11.377607 4.571703 27 C 4.318636 4.307252 5.220217 11.593892 4.644891 28 C 5.384475 4.840103 6.568741 12.923477 5.462041 29 C 6.077306 5.305172 7.225933 13.985123 6.143843 30 C 5.838442 5.262102 6.684983 13.814250 6.087960 31 C 4.854506 4.757402 5.348737 12.572572 5.350188 32 H 2.099379 2.151779 6.388426 9.748354 1.080648 33 H 3.230186 2.150227 6.131379 12.296158 3.149486 34 H 3.196871 4.953874 1.989107 8.185408 4.315666 35 H 5.108319 6.105185 3.321281 10.944469 6.143888 36 H 6.963791 8.968183 3.350659 7.705475 8.270171 37 H 6.962624 9.159896 4.068347 5.637023 8.184441 38 H 8.148873 10.386826 5.836386 3.486445 9.215208 39 H 6.656774 8.724500 4.893684 3.488568 7.530346 40 H 5.151532 7.234594 2.520574 5.648859 6.243981 41 H 4.115246 4.381564 4.989545 10.819232 4.448710 42 H 7.014209 6.012405 8.301165 14.995944 6.952500 43 H 6.635125 5.943198 7.431681 14.705241 6.862557 44 H 3.262827 3.973287 4.035755 10.906649 4.128594 45 H 2.517036 4.195412 2.730836 9.136884 3.752596 46 H 5.579001 6.864236 2.969626 9.615294 6.578064 47 H 6.621090 7.852122 3.465530 10.531947 7.696652 48 H 6.030036 6.830245 4.170443 11.310848 6.892788 11 12 13 14 15 11 C 0.000000 12 C 2.526198 0.000000 13 C 3.337447 1.550170 0.000000 14 C 4.755681 2.547986 1.560061 0.000000 15 C 5.825997 3.914212 2.550752 1.534576 0.000000 16 C 5.433950 2.956601 2.519081 1.506594 2.483370 17 C 7.215229 4.762249 4.811531 3.914157 4.678297 18 C 6.676631 4.354652 4.269940 3.670099 4.345196 19 C 10.405615 8.932947 8.939984 8.923897 9.256506 20 C 7.401406 5.332729 5.288865 4.937120 5.476623 21 C 8.389624 6.364617 6.525122 6.143607 6.766504 22 C 9.275417 7.444761 7.595384 7.343217 7.880809 23 C 9.276496 7.635860 7.630947 7.538005 7.919799 24 C 8.394028 6.804190 6.610750 6.600947 6.860438 25 C 7.410651 5.607043 5.353592 5.237962 5.549720 26 C 3.204836 2.506216 1.524007 2.531160 3.007451 27 C 3.585765 3.567368 2.536666 3.624142 3.676932 28 C 4.216050 4.697440 3.806866 4.769544 4.686288 29 C 4.522003 5.053058 4.347781 5.121566 5.140129 30 C 4.220701 4.367320 3.843091 4.414620 4.682514 31 C 3.565553 3.090524 2.553927 3.112108 3.645297 32 H 3.131690 4.459108 5.181272 6.615923 7.564980 33 H 1.081526 2.858230 3.533783 4.812061 5.838685 34 H 4.330566 2.639202 1.931186 2.516922 3.080880 35 H 4.882061 2.764154 2.165462 1.093078 2.160175 36 H 8.138509 5.719162 5.869563 4.950119 5.679328 37 H 8.625040 6.510584 6.806980 6.303878 7.043732 38 H 10.114090 8.304127 8.555277 8.274769 8.862213 39 H 8.648788 7.269472 6.960636 7.081605 7.203238 40 H 6.857551 5.127047 4.641948 4.613470 4.772051 41 H 3.893005 3.818173 2.738815 3.875538 3.820475 42 H 5.345593 6.097971 5.430693 6.173530 6.109574 43 H 4.877136 5.043951 4.688095 5.085035 5.399732 44 H 2.739817 1.091309 2.188557 2.812828 4.236300 45 H 3.312784 1.091497 2.178737 2.764246 4.187533 46 H 5.995617 4.196731 2.768772 2.164384 1.091919 47 H 6.786047 4.711300 3.502286 2.170085 1.092080 48 H 5.787707 4.240021 2.811282 2.173023 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430406 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737537 6.609164 5.702664 0.000000 20 C 3.595658 2.535438 1.474314 4.228442 0.000000 21 C 4.715909 3.024818 2.502027 3.721408 1.400895 22 C 5.973024 4.402658 3.774265 2.455101 2.421012 23 C 6.315638 5.195996 4.264348 1.438328 2.790114 24 C 5.539661 4.938894 3.764966 2.455422 2.420930 25 C 4.155420 3.758403 2.487088 3.722704 1.400266 26 C 3.861095 6.236567 5.760362 10.324614 6.780067 27 C 4.887742 7.254501 6.588927 10.604594 7.422737 28 C 6.137823 8.539369 7.938889 11.952588 8.804189 29 C 6.574852 8.973948 8.562233 12.974751 9.576891 30 C 5.853875 8.177485 7.947015 12.754549 9.093693 31 C 4.505680 6.812026 6.585290 11.493638 7.752676 32 H 6.794388 8.027849 7.129959 8.996579 7.234763 33 H 5.689532 7.596695 7.198253 11.304708 8.074411 34 H 2.498506 4.254626 3.238594 7.131628 3.837387 35 H 2.120638 4.258127 4.328282 9.804379 5.703441 36 H 3.489109 1.079825 2.209507 6.601058 2.936013 37 H 4.817919 2.735735 2.724555 4.588808 2.160536 38 H 6.862124 5.069349 4.649798 2.672808 3.405717 39 H 6.185188 5.879159 4.636419 2.673509 3.405666 40 H 3.775446 4.026352 2.685157 4.598348 2.150295 41 H 4.926460 7.183792 6.342025 9.873605 6.990624 42 H 7.640129 10.040736 9.640467 14.000278 10.650489 43 H 6.487050 8.716774 8.629859 13.627513 9.850520 44 H 3.345113 5.071506 4.942257 9.817433 6.063251 45 H 2.569432 3.921402 3.503314 8.052756 4.427219 46 H 2.756639 4.792220 4.175565 8.556064 5.070396 47 H 2.695595 4.495228 4.396645 9.427601 5.582034 48 H 3.437609 5.711969 5.399987 10.231189 6.522164 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428474 1.398923 0.000000 25 C 2.416862 2.791649 2.407601 1.387000 0.000000 26 C 8.039702 9.088902 9.052734 7.960475 6.744983 27 C 8.742980 9.662098 9.429804 8.224166 7.130937 28 C 10.124842 11.048128 10.798531 9.574749 8.501751 29 C 10.856421 11.878747 11.758075 10.592773 9.439724 30 C 10.305052 11.424565 11.465046 10.395886 9.157484 31 C 8.941651 10.082145 10.177922 9.157463 7.889956 32 H 8.031689 8.485637 8.196492 7.411345 6.896207 33 H 9.086076 10.059277 10.123045 9.227909 8.162543 34 H 5.161034 6.046583 5.877850 4.761892 3.580795 35 H 6.797589 8.069335 8.395021 7.546216 6.170061 36 H 2.925182 4.245389 5.260727 5.278622 4.282394 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408798 3.875633 39 H 3.875114 3.408974 2.155312 1.084138 2.150646 40 H 3.397181 3.875420 3.392465 2.145666 1.083807 41 H 8.332240 9.136729 8.770693 7.509959 6.517918 42 H 11.935842 12.948641 12.802002 11.617414 10.484482 43 H 11.011492 12.183038 12.309389 11.289526 10.019158 44 H 7.008745 8.169567 8.490093 7.733664 6.499004 45 H 5.361603 6.453581 6.740666 6.028683 4.845893 46 H 6.427384 7.412997 7.282352 6.126758 4.895282 47 H 6.781911 7.935267 8.076598 7.110615 5.798404 48 H 7.826829 8.927737 8.917536 7.806722 6.524753 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824152 2.432289 1.385550 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384696 32 H 5.540771 5.471678 6.257572 7.030364 7.084595 33 H 3.038466 3.522493 3.890502 3.874881 3.430493 34 H 3.200153 3.616439 5.002469 5.883953 5.639436 35 H 2.741853 4.021310 4.968898 5.020343 4.064571 36 H 7.287525 8.328394 9.606735 10.007790 9.164793 37 H 8.326326 9.168245 10.531906 11.147202 10.472162 38 H 10.062382 10.680523 12.066674 12.865780 12.364978 39 H 8.198423 8.280149 9.582964 10.695564 10.638797 40 H 5.936282 6.206555 7.557980 8.548061 8.358925 41 H 2.150525 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166140 43 H 3.410011 3.874756 3.381178 2.166664 1.083612 44 H 2.743358 3.986071 4.912565 4.963868 4.030677 45 H 3.457079 4.471199 5.688119 6.112648 5.416167 46 H 3.348611 3.696542 4.803863 5.520249 5.293112 47 H 4.008418 4.732355 5.658986 5.992661 5.437894 48 H 2.668316 3.178571 3.940610 4.284070 3.914608 31 32 33 34 35 31 C 0.000000 32 H 6.387120 0.000000 33 H 2.975607 4.164453 0.000000 34 H 4.435081 4.943931 4.908538 0.000000 35 H 2.795154 7.125474 4.727476 3.521260 0.000000 36 H 7.803569 8.848324 8.522491 5.294927 5.201025 37 H 9.090480 8.495933 9.251877 5.689599 6.804118 38 H 11.009109 9.252786 10.899783 7.070259 8.938506 39 H 9.472704 7.448125 9.512858 5.041759 8.089527 40 H 7.147476 6.504985 7.574985 2.790721 5.628681 41 H 3.371744 5.127960 4.106707 3.184371 4.515704 42 H 3.388299 7.790179 4.636808 6.936789 6.027320 43 H 2.134360 7.878998 3.949429 6.557289 4.532510 44 H 2.796476 5.164338 2.700433 3.627735 2.583763 45 H 4.097986 4.600112 3.801255 2.521777 3.093854 46 H 4.290368 7.312755 6.170759 2.632682 3.062787 47 H 4.443582 8.541676 6.760763 3.904545 2.515623 48 H 3.114265 7.776425 5.645509 3.731941 2.484141 36 37 38 39 40 36 H 0.000000 37 H 2.306173 0.000000 38 H 4.709967 2.464869 0.000000 39 H 6.292952 4.959580 4.301173 0.000000 40 H 4.751902 4.297530 4.959421 2.479880 0.000000 41 H 8.260556 8.870277 10.178162 7.461169 5.546011 42 H 11.070004 12.230303 13.939954 11.681350 9.573539 43 H 9.652043 11.092732 13.090118 11.586820 9.265051 44 H 5.957987 7.007010 8.971844 8.262667 6.071635 45 H 4.827630 5.469939 7.274774 6.601342 4.537829 46 H 5.805270 6.863050 8.440542 6.354856 4.009973 47 H 5.388805 6.970708 8.869140 7.527185 5.132063 48 H 6.710810 8.106387 9.919689 8.072519 5.681604 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957012 2.529592 0.000000 44 H 4.479964 5.961038 4.502702 0.000000 45 H 4.552113 7.167961 6.064816 1.778415 0.000000 46 H 3.525027 6.483685 6.129879 4.755639 4.375150 47 H 4.897474 6.913625 6.022617 4.918734 4.847410 48 H 3.518083 5.187048 4.626104 4.443808 4.750876 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775862 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361376 0.0722598 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9190927992 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000085 0.000021 -0.000014 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2928. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 2411 2068. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2928. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2200 1154. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000264 -0.000003539 -0.000001629 2 9 -0.000000987 -0.000001333 -0.000000237 3 9 0.000001373 0.000003421 0.000001063 4 8 0.000000604 0.000000921 0.000000498 5 7 -0.000002884 0.000001259 0.000001073 6 7 -0.000001946 0.000001470 0.000001666 7 7 -0.000003531 0.000002322 0.000002529 8 7 0.000000593 -0.000000908 -0.000000760 9 7 0.000001077 0.000001323 0.000000017 10 6 -0.000002559 0.000002655 0.000001750 11 6 -0.000002978 0.000001130 0.000001374 12 6 -0.000001257 -0.000000540 0.000000060 13 6 -0.000000527 -0.000000089 0.000000145 14 6 0.000001319 -0.000000680 -0.000000558 15 6 0.000001910 -0.000000906 -0.000000952 16 6 0.000000230 -0.000001977 -0.000000984 17 6 0.000000013 -0.000003260 -0.000001336 18 6 0.000000407 -0.000001737 -0.000000737 19 6 0.000001404 0.000000538 0.000000273 20 6 0.000000515 -0.000001134 -0.000000525 21 6 0.000000103 -0.000001780 -0.000001014 22 6 0.000000116 -0.000001121 -0.000000734 23 6 0.000000855 0.000000085 -0.000000136 24 6 0.000001198 0.000000886 -0.000000401 25 6 0.000001328 0.000000008 -0.000000326 26 6 0.000000147 0.000000512 -0.000000090 27 6 0.000000778 0.000001609 0.000000660 28 6 0.000000496 0.000002306 0.000000812 29 6 0.000000553 0.000001532 0.000000387 30 6 -0.000000293 0.000000192 0.000000412 31 6 -0.000000533 -0.000000238 -0.000000117 32 1 -0.000003168 0.000003276 0.000002520 33 1 -0.000002713 0.000001112 0.000001385 34 1 0.000000517 0.000000642 -0.000000029 35 1 0.000000205 -0.000001867 -0.000000969 36 1 -0.000000024 -0.000003839 -0.000001657 37 1 -0.000000515 -0.000002657 -0.000001060 38 1 -0.000000164 -0.000001648 -0.000000625 39 1 0.000002048 0.000001675 0.000000168 40 1 0.000001694 0.000000629 -0.000000301 41 1 0.000000986 0.000002448 0.000000711 42 1 0.000000344 0.000001872 0.000000774 43 1 -0.000000811 -0.000000367 0.000000098 44 1 -0.000002249 -0.000000971 0.000000097 45 1 -0.000001702 -0.000000648 0.000000315 46 1 0.000002711 -0.000000114 -0.000000891 47 1 0.000002698 -0.000001820 -0.000001644 48 1 0.000002359 -0.000000647 -0.000001072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003839 RMS 0.000001454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000607 RMS 0.000000109 Search for a local minimum. Step number 45 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 45 DE= 6.28D-11 DEPred=-2.46D-11 R=-2.55D+00 Trust test=-2.55D+00 RLast= 1.70D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00156 0.00259 0.00283 0.00326 0.00679 Eigenvalues --- 0.00851 0.00998 0.01272 0.01372 0.01644 Eigenvalues --- 0.01723 0.01814 0.01890 0.02093 0.02102 Eigenvalues --- 0.02151 0.02159 0.02190 0.02197 0.02203 Eigenvalues --- 0.02211 0.02212 0.02226 0.02233 0.02239 Eigenvalues --- 0.02258 0.02263 0.02271 0.02293 0.02423 Eigenvalues --- 0.02463 0.02489 0.02935 0.03733 0.04552 Eigenvalues --- 0.04764 0.05118 0.05425 0.05551 0.05570 Eigenvalues --- 0.05666 0.05991 0.06653 0.06864 0.07280 Eigenvalues --- 0.07738 0.08390 0.08601 0.09471 0.12680 Eigenvalues --- 0.15085 0.15425 0.15906 0.15949 0.15981 Eigenvalues --- 0.16000 0.16001 0.16003 0.16008 0.16008 Eigenvalues --- 0.16019 0.16048 0.16183 0.17141 0.17302 Eigenvalues --- 0.18921 0.19586 0.21139 0.22021 0.22029 Eigenvalues --- 0.22741 0.22938 0.23298 0.23625 0.24104 Eigenvalues --- 0.24588 0.24619 0.24762 0.24935 0.24996 Eigenvalues --- 0.25058 0.25228 0.25735 0.25942 0.26684 Eigenvalues --- 0.28435 0.29398 0.29616 0.30585 0.31409 Eigenvalues --- 0.33220 0.34149 0.34281 0.34558 0.34617 Eigenvalues --- 0.34702 0.34912 0.34998 0.35348 0.35448 Eigenvalues --- 0.35494 0.35524 0.35544 0.35582 0.35593 Eigenvalues --- 0.35677 0.35802 0.36096 0.36295 0.37380 Eigenvalues --- 0.38510 0.39262 0.40186 0.42278 0.42563 Eigenvalues --- 0.43051 0.43619 0.45823 0.46090 0.46533 Eigenvalues --- 0.46890 0.46990 0.47346 0.47491 0.47777 Eigenvalues --- 0.48053 0.49423 0.50490 0.51468 0.52552 Eigenvalues --- 0.52871 0.53674 0.54121 0.56189 0.60130 Eigenvalues --- 0.64937 0.67885 1.30515 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-1.98526678D-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: 0.31629 0.68371 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002935 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 -0.00000 0.00000 0.00000 0.00000 3.27811 R2 3.24509 0.00000 0.00000 0.00000 0.00000 3.24509 R3 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R4 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 0.00000 0.00000 0.00000 0.00000 2.65472 R6 1.84069 -0.00000 -0.00000 0.00000 -0.00000 1.84069 R7 2.54744 0.00000 0.00000 0.00000 0.00000 2.54744 R8 2.54279 -0.00000 -0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 -0.00000 -0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R11 2.56916 -0.00000 -0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 -0.00000 -0.00000 0.00000 0.00000 2.49454 R13 2.45928 -0.00000 -0.00000 -0.00000 -0.00000 2.45928 R14 2.61010 0.00000 0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 -0.00000 -0.00000 -0.00000 -0.00000 2.18792 R16 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R17 2.04379 -0.00000 -0.00000 0.00000 -0.00000 2.04379 R18 2.92940 -0.00000 -0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 R20 2.06263 0.00000 -0.00000 0.00000 0.00000 2.06263 R21 2.94809 -0.00000 -0.00000 -0.00000 -0.00000 2.94809 R22 2.87996 0.00000 0.00000 0.00000 0.00000 2.87996 R23 2.89993 -0.00000 0.00000 0.00000 0.00000 2.89993 R24 2.84705 0.00000 0.00000 0.00000 0.00000 2.84705 R25 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 R26 2.06343 0.00000 0.00000 0.00000 0.00000 2.06343 R27 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58320 -0.00000 -0.00000 0.00000 -0.00000 2.58320 R30 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R31 2.78605 -0.00000 -0.00000 -0.00000 -0.00000 2.78605 R32 2.71805 0.00000 0.00000 0.00000 0.00000 2.71805 R33 2.64731 -0.00000 -0.00000 -0.00000 -0.00000 2.64731 R34 2.64612 -0.00000 0.00000 0.00000 0.00000 2.64612 R35 2.61895 -0.00000 0.00000 -0.00000 0.00000 2.61895 R36 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R37 2.64540 0.00000 -0.00000 -0.00000 -0.00000 2.64540 R38 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R39 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R40 2.62105 -0.00000 -0.00000 -0.00000 -0.00000 2.62105 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63477 -0.00000 -0.00000 -0.00000 -0.00000 2.63477 R44 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R45 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R46 2.04525 -0.00000 -0.00000 -0.00000 -0.00000 2.04525 R47 2.61831 -0.00000 -0.00000 -0.00000 -0.00000 2.61831 R48 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R49 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61670 -0.00000 -0.00000 -0.00000 -0.00000 2.61669 R51 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 A1 1.56220 0.00000 0.00000 0.00000 0.00000 1.56220 A2 1.87020 -0.00000 -0.00000 -0.00000 -0.00000 1.87019 A3 1.91396 -0.00000 -0.00000 -0.00000 -0.00000 1.91396 A4 2.11009 0.00000 0.00000 0.00000 0.00000 2.11010 A5 2.25696 -0.00000 -0.00000 -0.00000 -0.00000 2.25696 A6 1.79034 0.00000 0.00000 0.00000 0.00000 1.79034 A7 1.78701 0.00000 0.00000 0.00000 0.00000 1.78701 A8 1.95473 0.00000 0.00000 0.00000 0.00000 1.95473 A9 2.00678 -0.00000 -0.00000 -0.00000 -0.00000 2.00678 A10 2.12408 0.00000 -0.00000 0.00000 -0.00000 2.12408 A11 2.15231 0.00000 0.00000 0.00000 0.00000 2.15231 A12 1.92665 -0.00000 -0.00000 -0.00000 -0.00000 1.92665 A13 2.14307 0.00000 0.00000 0.00000 0.00000 2.14307 A14 2.21343 -0.00000 -0.00000 -0.00000 -0.00000 2.21343 A15 1.94488 0.00000 0.00000 0.00000 0.00000 1.94488 A16 1.90357 0.00000 -0.00000 0.00000 -0.00000 1.90357 A17 1.85871 -0.00000 0.00000 0.00000 0.00000 1.85871 A18 1.93203 -0.00000 -0.00000 -0.00000 -0.00000 1.93203 A19 1.91832 -0.00000 -0.00000 0.00000 0.00000 1.91832 A20 1.90455 0.00000 -0.00000 -0.00000 -0.00000 1.90455 A21 1.91323 -0.00000 0.00000 0.00000 0.00000 1.91323 A22 1.93146 -0.00000 0.00000 0.00000 0.00000 1.93146 A23 1.86668 0.00000 -0.00000 -0.00000 -0.00000 1.86668 A24 1.92012 0.00000 -0.00000 -0.00000 -0.00000 1.92012 A25 1.90626 0.00000 0.00000 0.00000 0.00000 1.90626 A26 1.92525 0.00000 -0.00000 -0.00000 -0.00000 1.92525 A27 1.93770 -0.00000 -0.00000 0.00000 0.00000 1.93770 A28 1.92766 0.00000 0.00000 0.00000 0.00000 1.92766 A29 1.88702 0.00000 -0.00000 -0.00000 -0.00000 1.88702 A30 1.91088 -0.00000 -0.00000 -0.00000 -0.00000 1.91087 A31 1.91011 0.00000 -0.00000 0.00000 -0.00000 1.91011 A32 1.88964 -0.00000 -0.00000 0.00000 -0.00000 1.88964 A33 1.91705 -0.00000 -0.00000 -0.00000 -0.00000 1.91705 A34 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A35 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A36 1.90015 0.00000 0.00000 -0.00000 0.00000 1.90015 A37 1.89871 -0.00000 -0.00000 -0.00000 -0.00000 1.89871 A38 1.89408 -0.00000 -0.00000 0.00000 0.00000 1.89408 A39 1.98777 -0.00000 -0.00000 -0.00000 -0.00000 1.98777 A40 2.13580 0.00000 -0.00000 0.00000 -0.00000 2.13580 A41 2.15943 0.00000 0.00000 -0.00000 0.00000 2.15943 A42 1.92602 -0.00000 -0.00000 -0.00000 -0.00000 1.92602 A43 2.11003 0.00000 0.00000 0.00000 0.00000 2.11004 A44 2.24687 0.00000 -0.00000 0.00000 -0.00000 2.24687 A45 1.99397 0.00000 0.00000 0.00000 0.00000 1.99397 A46 2.08477 -0.00000 0.00000 -0.00000 0.00000 2.08477 A47 2.20435 -0.00000 -0.00000 -0.00000 -0.00000 2.20435 A48 2.11088 -0.00000 -0.00000 0.00000 -0.00000 2.11087 A49 2.09071 0.00000 0.00000 -0.00000 -0.00000 2.09071 A50 2.08159 0.00000 0.00000 0.00000 0.00000 2.08159 A51 2.10532 0.00000 -0.00000 0.00000 -0.00000 2.10532 A52 2.09789 -0.00000 -0.00000 0.00000 -0.00000 2.09789 A53 2.07982 0.00000 0.00000 -0.00000 0.00000 2.07982 A54 2.08665 0.00000 -0.00000 0.00000 0.00000 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-0.00135 D116 3.13938 -0.00000 -0.00000 -0.00000 -0.00000 3.13938 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 3.14050 -0.00000 0.00000 0.00000 0.00000 3.14050 D119 -3.14065 -0.00000 -0.00000 0.00000 -0.00000 -3.14066 D120 -0.00021 -0.00000 -0.00000 0.00000 0.00000 -0.00021 D121 3.13044 -0.00000 -0.00000 -0.00000 -0.00000 3.13044 D122 0.00140 0.00000 0.00000 -0.00000 0.00000 0.00140 D123 -0.01003 -0.00000 -0.00000 -0.00000 -0.00000 -0.01003 D124 -3.13907 0.00000 0.00000 -0.00000 0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-5.175588D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963034 7.943704 6.660960 2 9 0 -2.017636 10.800356 2.891112 3 9 0 2.343945 9.541034 -0.062665 4 8 0 1.107476 8.410693 4.434456 5 7 0 1.136129 11.165402 5.059623 6 7 0 2.178827 10.894634 5.869990 7 7 0 2.712383 12.542418 4.419262 8 7 0 -0.481836 7.355692 6.489846 9 7 0 3.710776 4.229943 12.044725 10 6 0 3.096899 11.744571 5.450734 11 6 0 1.473318 12.143710 4.199494 12 6 0 -0.086409 10.390991 5.135920 13 6 0 -0.045353 9.171876 4.179311 14 6 0 -1.329315 8.305114 4.363568 15 6 0 -1.300513 7.076310 3.444799 16 6 0 -1.461608 7.858354 5.796303 17 6 0 -2.194827 7.254320 8.033358 18 6 0 -0.875550 7.013321 7.768711 19 6 0 2.937346 4.702918 11.324585 20 6 0 0.107875 6.426482 8.697203 21 6 0 -0.142378 6.376801 10.074668 22 6 0 0.779897 5.809658 10.939793 23 6 0 1.975695 5.289800 10.430391 24 6 0 2.242055 5.342063 9.058055 25 6 0 1.310274 5.908284 8.200764 26 6 0 0.057531 9.665800 2.741238 27 6 0 1.171743 9.358334 1.961522 28 6 0 1.260280 9.850197 0.668267 29 6 0 0.278761 10.647958 0.102628 30 6 0 -0.837669 10.960951 0.871623 31 6 0 -0.925921 10.468037 2.162603 32 1 0 4.074844 11.795237 5.907743 33 1 0 0.791929 12.527176 3.452259 34 1 0 0.984178 7.984379 5.301537 35 1 0 -2.195664 8.924065 4.116264 36 1 0 -2.751476 7.048941 8.935568 37 1 0 -1.056050 6.799263 10.478839 38 1 0 0.585262 5.774268 12.005620 39 1 0 3.171105 4.938352 8.671742 40 1 0 1.505841 5.946549 7.135434 41 1 0 1.964105 8.743484 2.368326 42 1 0 0.391099 11.011723 -0.911554 43 1 0 -1.638651 11.580968 0.486628 44 1 0 -0.933335 11.037688 4.900431 45 1 0 -0.173321 10.050003 6.169138 46 1 0 -0.411184 6.478188 3.653684 47 1 0 -2.187120 6.460155 3.608868 48 1 0 -1.280085 7.382841 2.396585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823483 0.000000 3 F 8.713358 5.416095 0.000000 4 O 4.663094 4.225958 4.799023 0.000000 5 N 5.454058 3.844728 5.507743 2.824903 0.000000 6 N 5.981000 5.147126 6.087356 3.062436 1.348047 7 N 7.640925 5.267172 5.406637 4.432506 2.188793 8 N 2.555657 5.212991 7.462986 2.804206 4.379183 9 N 9.344340 12.640160 13.291532 9.064880 10.174529 10 C 7.254931 5.796695 5.984989 4.013149 2.081592 11 C 6.586356 3.962730 5.069311 3.758253 1.345588 12 C 4.073073 2.989377 5.801235 2.416401 1.449184 13 C 4.022418 2.863791 4.882559 1.404818 2.478910 14 C 2.842123 2.977943 5.883186 2.440107 3.839812 15 C 3.722908 3.832669 5.626654 2.925476 5.026485 16 C 1.734703 4.171892 7.186178 2.959713 4.269368 17 C 1.717227 6.248876 9.559032 5.019412 5.935901 18 C 2.539747 6.279886 8.836568 4.123385 5.350308 19 C 8.189419 11.526234 12.386644 8.035540 9.179206 20 C 3.984812 7.573590 9.562203 4.807006 6.061902 21 C 4.697306 8.642216 10.906865 6.124610 7.050954 22 C 6.072240 9.874944 11.722777 7.013708 7.961614 23 C 6.755949 10.156458 11.327525 6.815058 8.004543 24 C 6.293453 9.271952 10.041378 5.664047 7.149951 25 C 4.977459 7.949827 9.085681 4.526396 6.126531 26 C 5.239622 2.369810 3.620101 2.354711 2.964302 27 C 6.417341 3.621561 2.346225 2.649067 3.586781 28 C 7.575187 4.072908 1.343195 4.034811 4.585760 29 C 7.799611 3.615565 2.348954 4.945387 5.057136 30 C 6.865666 2.344451 3.607177 4.793869 4.634331 31 C 5.545927 1.353885 4.062410 3.678136 3.623686 32 H 8.058124 6.870820 6.612353 4.736136 3.122827 33 H 6.738228 3.345212 4.866260 4.243785 2.134601 34 H 4.174944 4.769775 5.748635 0.974052 3.193825 35 H 2.832921 2.247923 6.200979 3.357905 4.124847 36 H 2.453406 7.151718 10.636824 6.083246 6.861608 37 H 4.418431 8.631743 11.410547 6.619072 7.296349 38 H 6.772167 10.728974 12.764208 8.034051 8.809918 39 H 7.120607 9.731485 9.907509 5.854085 7.480954 40 H 4.917784 7.347694 8.089213 3.677769 5.628686 41 H 6.583544 4.512016 2.586519 2.261295 3.714070 42 H 8.832095 4.506323 2.587884 5.988186 6.019439 43 H 7.287390 2.556273 4.508229 5.759966 5.365109 44 H 4.097789 2.295517 6.132932 3.359039 2.079503 45 H 3.529997 3.835359 6.740256 2.708672 2.046900 46 H 4.207538 4.673686 5.548245 2.578858 5.132331 47 H 3.481124 4.402414 6.595644 3.916702 5.940373 48 H 4.618633 3.530998 4.882551 3.303005 5.218968 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470734 6.433699 0.000000 9 N 9.213703 11.324386 7.629219 0.000000 10 C 1.319479 1.359539 5.757548 10.016346 0.000000 11 C 2.201929 1.320056 5.656276 11.365807 2.088283 12 C 2.433889 3.602149 3.347016 10.005434 3.473433 13 C 3.282266 4.361564 2.971130 10.019778 4.255470 14 C 4.613241 5.856038 2.478040 10.050358 5.709919 15 C 5.706747 6.850639 3.165533 10.352466 6.719648 16 C 4.741012 6.423309 1.301393 8.886039 6.000174 17 C 6.087766 8.068853 2.308039 7.753326 7.405043 18 C 5.291404 7.393443 1.381204 6.860457 6.598341 19 C 8.286453 10.449491 6.488661 1.157800 9.171285 20 C 5.678588 7.904993 2.466499 5.386240 6.910564 21 C 6.593794 8.840142 3.731542 4.830830 7.790163 22 C 7.315524 9.569843 4.876907 3.508051 8.409605 23 C 7.228601 9.448643 5.082839 2.596128 8.229103 24 C 6.403030 8.578153 4.250879 3.509153 7.398353 25 C 5.572305 7.763852 2.869475 4.832729 6.694546 26 C 3.974798 4.258983 4.436167 11.377592 4.571697 27 C 4.318630 4.307256 5.220213 11.593881 4.644885 28 C 5.384469 4.840106 6.568737 12.923467 5.462035 29 C 6.077299 5.305170 7.225930 13.985110 6.143834 30 C 5.838435 5.262096 6.684979 13.814233 6.087951 31 C 4.854500 4.757397 5.348733 12.572554 5.350180 32 H 2.099379 2.151779 6.388407 9.748270 1.080648 33 H 3.230186 2.150226 6.131367 12.296105 3.149486 34 H 3.196860 4.953870 1.989101 8.185396 4.315657 35 H 5.108314 6.105180 3.321278 10.944464 6.143882 36 H 6.963836 8.968225 3.350659 7.705472 8.270217 37 H 6.962613 9.159879 4.068341 5.637024 8.184430 38 H 8.148837 10.386786 5.836383 3.486446 9.215170 39 H 6.656705 8.724439 4.893688 3.488568 7.530273 40 H 5.151486 7.234558 2.520581 5.648859 6.243936 41 H 4.115241 4.381571 4.989541 10.819224 4.448706 42 H 7.014202 6.012403 8.301162 14.995931 6.952491 43 H 6.635118 5.943190 7.431676 14.705222 6.862548 44 H 3.262830 3.973286 4.035739 10.906607 4.128596 45 H 2.517041 4.195413 2.730815 9.136839 3.752600 46 H 5.578994 6.864232 2.969649 9.615338 6.578057 47 H 6.621086 7.852121 3.465547 10.531984 7.696647 48 H 6.030034 6.830247 4.170458 11.310882 6.892787 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337449 1.550170 0.000000 14 C 4.755681 2.547985 1.560060 0.000000 15 C 5.825998 3.914211 2.550751 1.534577 0.000000 16 C 5.433955 2.956607 2.519084 1.506594 2.483369 17 C 7.215257 4.762276 4.811542 3.914158 4.678286 18 C 6.676630 4.354652 4.269940 3.670100 4.345202 19 C 10.405560 8.932908 8.939968 8.923899 9.256537 20 C 7.401386 5.332712 5.288858 4.937121 5.476640 21 C 8.389600 6.364596 6.525112 6.143604 6.766517 22 C 9.275380 7.444732 7.595371 7.343215 7.880828 23 C 9.276451 7.635826 7.630933 7.538006 7.919826 24 C 8.393984 6.804157 6.610737 6.600951 6.860469 25 C 7.410620 5.607018 5.353582 5.237967 5.549748 26 C 3.204840 2.506216 1.524008 2.531159 3.007448 27 C 3.585776 3.567370 2.536667 3.624140 3.676927 28 C 4.216060 4.697441 3.806866 4.769543 4.686282 29 C 4.522008 5.053059 4.347782 5.121566 5.140124 30 C 4.220700 4.367319 3.843092 4.414620 4.682509 31 C 3.565552 3.090523 2.553928 3.112108 3.645293 32 H 3.131690 4.459109 5.181267 6.615918 7.564974 33 H 1.081526 2.858230 3.533791 4.812065 5.838691 34 H 4.330565 2.639197 1.931185 2.516924 3.080889 35 H 4.882056 2.764150 2.165461 1.093078 2.160176 36 H 8.138547 5.719196 5.869577 4.950120 5.679312 37 H 8.625021 6.510568 6.806971 6.303871 7.043737 38 H 10.114051 8.304098 8.555263 8.274765 8.862230 39 H 8.648738 7.269436 6.960623 7.081612 7.203275 40 H 6.857522 5.127025 4.641940 4.613478 4.772083 41 H 3.893018 3.818176 2.738816 3.875536 3.820470 42 H 5.345597 6.097972 5.430693 6.173529 6.109569 43 H 4.877132 5.043949 4.688095 5.085035 5.399728 44 H 2.739813 1.091309 2.188556 2.812825 4.236296 45 H 3.312783 1.091497 2.178737 2.764244 4.187533 46 H 5.995615 4.196728 2.768768 2.164384 1.091919 47 H 6.786048 4.711300 3.502286 2.170086 1.092080 48 H 5.787710 4.240021 2.811285 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737536 6.609163 5.702664 0.000000 20 C 3.595657 2.535437 1.474314 4.228441 0.000000 21 C 4.715906 3.024819 2.502026 3.721408 1.400894 22 C 5.973021 4.402658 3.774264 2.455102 2.421011 23 C 6.315638 5.195994 4.264347 1.438328 2.790114 24 C 5.539662 4.938891 3.764966 2.455422 2.420930 25 C 4.155422 3.758400 2.487087 3.722704 1.400266 26 C 3.861097 6.236576 5.760362 10.324600 6.780061 27 C 4.887742 7.254506 6.588926 10.604584 7.422734 28 C 6.137823 8.539374 7.938889 11.952580 8.804186 29 C 6.574854 8.973956 8.562234 12.974740 9.576887 30 C 5.853878 8.177496 7.947015 12.754534 9.093688 31 C 4.505684 6.812038 6.585291 11.493622 7.752671 32 H 6.794392 8.027885 7.129960 8.996504 7.234740 33 H 5.689540 7.596722 7.198253 11.304660 8.074394 34 H 2.498508 4.254632 3.238594 7.131617 3.837381 35 H 2.120639 4.258130 4.328281 9.804375 5.703439 36 H 3.489110 1.079825 2.209507 6.601055 2.936011 37 H 4.817913 2.735739 2.724553 4.588809 2.160536 38 H 6.862121 5.069350 4.649797 2.672808 3.405716 39 H 6.185191 5.879155 4.636419 2.673509 3.405666 40 H 3.775450 4.026348 2.685157 4.598349 2.150295 41 H 4.926459 7.183795 6.342024 9.873599 6.990620 42 H 7.640131 10.040743 9.640468 14.000267 10.650486 43 H 6.487053 8.716785 8.629859 13.627496 9.850514 44 H 3.345119 5.071535 4.942257 9.817394 6.063235 45 H 2.569438 3.921434 3.503313 8.052714 4.427199 46 H 2.756640 4.792212 4.175578 8.556106 5.070422 47 H 2.695589 4.495205 4.396647 9.427636 5.582050 48 H 3.437608 5.711959 5.399994 10.231221 6.522181 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428474 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039693 9.088891 9.052723 7.960465 6.744977 27 C 8.742974 9.662091 9.429796 8.224158 7.130931 28 C 10.124837 11.048121 10.798523 9.574743 8.501747 29 C 10.856413 11.878738 11.758066 10.592766 9.439721 30 C 10.305042 11.424552 11.465034 10.395877 9.157478 31 C 8.941640 10.082132 10.177909 9.157452 7.889950 32 H 8.031667 8.485598 8.196431 7.411277 6.896159 33 H 9.086052 10.059242 10.123005 9.227874 8.162519 34 H 5.161028 6.046575 5.877840 4.761881 3.580786 35 H 6.797581 8.069327 8.395017 7.546216 6.170063 36 H 2.925186 4.245390 5.260724 5.278616 4.282388 37 H 1.084724 2.136002 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875633 39 H 3.875114 3.408974 2.155312 1.084138 2.150646 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332237 9.136724 8.770687 7.509953 6.517913 42 H 11.935835 12.948632 12.801994 11.617408 10.484479 43 H 11.011481 12.183024 12.309375 11.289516 10.019152 44 H 7.008723 8.169538 8.490060 7.733632 6.498982 45 H 5.361579 6.453550 6.740629 6.028646 4.845864 46 H 6.427407 7.413028 7.282390 6.126800 4.895318 47 H 6.781923 7.935288 8.076628 7.110650 5.798434 48 H 7.826841 8.927756 8.917564 7.806754 6.524781 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540763 5.471669 6.257561 7.030352 7.084584 33 H 3.038480 3.522516 3.890525 3.874897 3.430501 34 H 3.200153 3.616440 5.002470 5.883954 5.639436 35 H 2.741853 4.021309 4.968898 5.020344 4.064573 36 H 7.287537 8.328401 9.606742 10.007801 9.164807 37 H 8.326317 9.168238 10.531900 11.147193 10.472150 38 H 10.062370 10.680515 12.066666 12.865769 12.364963 39 H 8.198413 8.280142 9.582959 10.695558 10.638789 40 H 5.936277 6.206551 7.557978 8.548060 8.358923 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166664 1.083613 44 H 2.743356 3.986072 4.912565 4.963867 4.030675 45 H 3.457080 4.471201 5.688121 6.112648 5.416166 46 H 3.348600 3.696527 4.803848 5.520236 5.293101 47 H 4.008417 4.732351 5.658983 5.992660 5.437894 48 H 2.668315 3.178571 3.940607 4.284067 3.914603 31 32 33 34 35 31 C 0.000000 32 H 6.387111 0.000000 33 H 2.975613 4.164453 0.000000 34 H 4.435081 4.943920 4.908542 0.000000 35 H 2.795155 7.125468 4.727475 3.521260 0.000000 36 H 7.803584 8.848373 8.522526 5.294934 5.201029 37 H 9.090469 8.495926 9.251856 5.689594 6.804106 38 H 11.009093 9.252749 10.899746 7.070251 8.938496 39 H 9.472694 7.448040 9.512819 5.041747 8.089530 40 H 7.147474 6.504933 7.574966 2.790710 5.628688 41 H 3.371744 5.127952 4.106730 3.184372 4.515703 42 H 3.388299 7.790166 4.636823 6.936790 6.027322 43 H 2.134360 7.878987 3.949430 6.557289 4.532511 44 H 2.796473 5.164341 2.700428 3.627731 2.583756 45 H 4.097986 4.600117 3.801253 2.521772 3.093848 46 H 4.290358 7.312745 6.170762 2.632692 3.062786 47 H 4.443583 8.541670 6.760769 3.904551 2.515626 48 H 3.114260 7.776422 5.645518 3.731954 2.484140 36 37 38 39 40 36 H 0.000000 37 H 2.306186 0.000000 38 H 4.709971 2.464869 0.000000 39 H 6.292945 4.959580 4.301173 0.000000 40 H 4.751894 4.297530 4.959421 2.479880 0.000000 41 H 8.260560 8.870274 10.178157 7.461161 5.546005 42 H 11.070014 12.230294 13.939943 11.681345 9.573539 43 H 9.652058 11.092719 13.090101 11.586812 9.265050 44 H 5.958025 7.006992 8.971813 8.262633 6.071616 45 H 4.827669 5.469921 7.274742 6.601302 4.537803 46 H 5.805257 6.863066 8.440571 6.354903 4.010013 47 H 5.388775 6.970711 8.869159 7.527227 5.132097 48 H 6.710795 8.106391 9.919706 8.072559 5.681638 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479965 5.961037 4.502698 0.000000 45 H 4.552116 7.167961 6.064814 1.778415 0.000000 46 H 3.525013 6.483671 6.129869 4.755634 4.375151 47 H 4.897469 6.913624 6.022619 4.918732 4.847409 48 H 3.518085 5.187044 4.626098 4.443803 4.750877 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361370 0.0722601 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9194079377 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000053 -0.000014 0.000010 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2927. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3476 3337. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 196. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2345 1313. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000114 -0.000003360 -0.000001503 2 9 -0.000001084 -0.000001406 -0.000000301 3 9 0.000001372 0.000003436 0.000001111 4 8 0.000000489 0.000000996 0.000000353 5 7 -0.000002192 0.000000853 0.000001089 6 7 -0.000002319 0.000001625 0.000001505 7 7 -0.000003281 0.000002551 0.000002038 8 7 0.000000637 -0.000001112 -0.000000840 9 7 0.000001146 0.000001227 0.000000101 10 6 -0.000003002 0.000002424 0.000002179 11 6 -0.000002851 0.000001437 0.000001435 12 6 -0.000001681 -0.000000346 0.000000343 13 6 -0.000000000 0.000000074 -0.000000006 14 6 0.000000656 -0.000001228 -0.000000739 15 6 0.000002171 -0.000000965 -0.000001129 16 6 0.000000438 -0.000001701 -0.000000970 17 6 0.000000046 -0.000002993 -0.000001393 18 6 0.000000341 -0.000001795 -0.000000820 19 6 0.000001431 0.000000517 0.000000289 20 6 0.000000637 -0.000001158 -0.000000684 21 6 0.000000046 -0.000001771 -0.000000775 22 6 0.000000042 -0.000001090 -0.000000542 23 6 0.000000736 0.000000177 -0.000000359 24 6 0.000001458 0.000000728 -0.000000337 25 6 0.000001281 0.000000124 -0.000000384 26 6 0.000000067 0.000000531 0.000000172 27 6 0.000000595 0.000001813 0.000000648 28 6 0.000000768 0.000002215 0.000000796 29 6 0.000000259 0.000001496 0.000000570 30 6 -0.000000372 0.000000250 0.000000209 31 6 -0.000000252 -0.000000319 0.000000055 32 1 -0.000003174 0.000003332 0.000002499 33 1 -0.000002803 0.000000970 0.000001358 34 1 0.000000587 0.000000665 0.000000062 35 1 0.000000186 -0.000001953 -0.000000912 36 1 -0.000000046 -0.000003801 -0.000001701 37 1 -0.000000480 -0.000002715 -0.000001077 38 1 -0.000000169 -0.000001667 -0.000000665 39 1 0.000002009 0.000001660 0.000000155 40 1 0.000001678 0.000000606 -0.000000245 41 1 0.000001081 0.000002400 0.000000727 42 1 0.000000346 0.000001881 0.000000726 43 1 -0.000000767 -0.000000391 0.000000049 44 1 -0.000002049 -0.000001021 0.000000224 45 1 -0.000001678 -0.000000647 0.000000196 46 1 0.000002603 -0.000000151 -0.000000900 47 1 0.000002667 -0.000001782 -0.000001639 48 1 0.000002313 -0.000000613 -0.000000970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003801 RMS 0.000001443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000407 RMS 0.000000052 Search for a local minimum. Step number 46 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 46 DE= -4.14D-11 DEPred=-5.18D-11 R= 8.00D-01 Trust test= 8.00D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= 0 1 1 -1 1 0 Eigenvalues --- 0.00090 0.00281 0.00313 0.00375 0.00691 Eigenvalues --- 0.00887 0.01034 0.01265 0.01313 0.01626 Eigenvalues --- 0.01687 0.01808 0.01889 0.02100 0.02110 Eigenvalues --- 0.02152 0.02159 0.02189 0.02196 0.02204 Eigenvalues --- 0.02211 0.02212 0.02225 0.02232 0.02239 Eigenvalues --- 0.02258 0.02265 0.02274 0.02302 0.02409 Eigenvalues --- 0.02460 0.02491 0.02943 0.03703 0.04557 Eigenvalues --- 0.04821 0.05171 0.05424 0.05550 0.05607 Eigenvalues --- 0.05665 0.05981 0.06688 0.06907 0.07305 Eigenvalues --- 0.07788 0.08450 0.08589 0.09483 0.12703 Eigenvalues --- 0.15490 0.15685 0.15945 0.15956 0.15984 Eigenvalues --- 0.16000 0.16001 0.16004 0.16008 0.16008 Eigenvalues --- 0.16025 0.16058 0.16168 0.17229 0.17624 Eigenvalues --- 0.18960 0.19564 0.21341 0.22033 0.22125 Eigenvalues --- 0.22936 0.23066 0.23376 0.23622 0.24106 Eigenvalues --- 0.24601 0.24657 0.24891 0.24922 0.24985 Eigenvalues --- 0.25067 0.25358 0.25852 0.25984 0.26802 Eigenvalues --- 0.28405 0.29416 0.29579 0.30611 0.31444 Eigenvalues --- 0.33211 0.34168 0.34355 0.34566 0.34610 Eigenvalues --- 0.34694 0.34921 0.34961 0.35372 0.35447 Eigenvalues --- 0.35494 0.35533 0.35547 0.35582 0.35593 Eigenvalues --- 0.35672 0.35802 0.36088 0.36305 0.37570 Eigenvalues --- 0.38538 0.39373 0.40444 0.42464 0.42562 Eigenvalues --- 0.43143 0.43789 0.45821 0.46069 0.46609 Eigenvalues --- 0.46850 0.46992 0.47344 0.47434 0.47736 Eigenvalues --- 0.48068 0.49381 0.50460 0.51474 0.52459 Eigenvalues --- 0.53141 0.53651 0.54134 0.56307 0.60191 Eigenvalues --- 0.65070 0.68282 1.30600 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-4.32897259D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.67553 0.32447 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000785 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 -0.00000 -0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 -0.00000 -0.00000 0.00000 -0.00000 3.24509 R3 2.55847 0.00000 -0.00000 0.00000 0.00000 2.55847 R4 2.53827 0.00000 -0.00000 0.00000 0.00000 2.53827 R5 2.65472 -0.00000 -0.00000 0.00000 -0.00000 2.65472 R6 1.84069 -0.00000 0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 0.00000 -0.00000 0.00000 0.00000 2.54744 R8 2.54279 0.00000 0.00000 -0.00000 0.00000 2.54279 R9 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 -0.00000 -0.00000 0.00000 -0.00000 2.49345 R11 2.56916 0.00000 0.00000 -0.00000 0.00000 2.56916 R12 2.49454 -0.00000 -0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 -0.00000 0.00000 -0.00000 0.00000 2.45928 R14 2.61010 0.00000 0.00000 0.00000 0.00000 2.61010 R15 2.18792 -0.00000 0.00000 -0.00000 -0.00000 2.18792 R16 2.04213 0.00000 -0.00000 0.00000 0.00000 2.04213 R17 2.04379 -0.00000 0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 -0.00000 0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 -0.00000 -0.00000 0.00000 -0.00000 2.06227 R20 2.06263 -0.00000 -0.00000 -0.00000 -0.00000 2.06263 R21 2.94809 0.00000 0.00000 -0.00000 0.00000 2.94809 R22 2.87996 -0.00000 -0.00000 0.00000 -0.00000 2.87996 R23 2.89993 0.00000 -0.00000 0.00000 -0.00000 2.89993 R24 2.84705 -0.00000 -0.00000 0.00000 -0.00000 2.84705 R25 2.06562 -0.00000 -0.00000 0.00000 -0.00000 2.06562 R26 2.06343 -0.00000 -0.00000 0.00000 -0.00000 2.06343 R27 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R28 2.06416 -0.00000 -0.00000 -0.00000 -0.00000 2.06416 R29 2.58320 0.00000 0.00000 -0.00000 0.00000 2.58320 R30 2.04057 -0.00000 -0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 0.00000 0.00000 0.00000 0.00000 2.78605 R32 2.71805 0.00000 -0.00000 0.00000 0.00000 2.71805 R33 2.64731 0.00000 0.00000 -0.00000 0.00000 2.64731 R34 2.64612 0.00000 -0.00000 0.00000 0.00000 2.64612 R35 2.61895 0.00000 -0.00000 -0.00000 -0.00000 2.61895 R36 2.04983 -0.00000 -0.00000 0.00000 -0.00000 2.04983 R37 2.64540 0.00000 0.00000 0.00000 0.00000 2.64540 R38 2.04852 0.00000 -0.00000 0.00000 0.00000 2.04852 R39 2.64358 0.00000 -0.00000 0.00000 0.00000 2.64358 R40 2.62105 0.00000 0.00000 -0.00000 0.00000 2.62105 R41 2.04872 0.00000 -0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63477 -0.00000 0.00000 -0.00000 -0.00000 2.63477 R44 2.63587 -0.00000 -0.00000 -0.00000 -0.00000 2.63587 R45 2.62003 0.00000 -0.00000 0.00000 -0.00000 2.62003 R46 2.04525 -0.00000 0.00000 -0.00000 -0.00000 2.04525 R47 2.61831 0.00000 0.00000 -0.00000 0.00000 2.61831 R48 2.62919 -0.00000 -0.00000 0.00000 0.00000 2.62919 R49 2.04712 0.00000 0.00000 -0.00000 0.00000 2.04712 R50 2.61669 0.00000 0.00000 -0.00000 0.00000 2.61669 R51 2.04773 0.00000 -0.00000 0.00000 0.00000 2.04773 A1 1.56220 0.00000 -0.00000 0.00000 0.00000 1.56221 A2 1.87019 0.00000 0.00000 0.00000 0.00000 1.87019 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11010 -0.00000 -0.00000 0.00000 -0.00000 2.11010 A5 2.25696 -0.00000 0.00000 -0.00000 0.00000 2.25696 A6 1.79034 -0.00000 -0.00000 -0.00000 -0.00000 1.79034 A7 1.78701 -0.00000 -0.00000 0.00000 0.00000 1.78701 A8 1.95473 0.00000 -0.00000 0.00000 0.00000 1.95473 A9 2.00678 0.00000 0.00000 -0.00000 -0.00000 2.00678 A10 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A11 2.15231 -0.00000 -0.00000 0.00000 -0.00000 2.15231 A12 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A13 2.14307 0.00000 -0.00000 0.00000 -0.00000 2.14307 A14 2.21343 0.00000 0.00000 -0.00000 0.00000 2.21343 A15 1.94488 0.00000 -0.00000 0.00000 0.00000 1.94488 A16 1.90357 -0.00000 0.00000 0.00000 0.00000 1.90357 A17 1.85871 -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 0.000053 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-9.881690D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963028 7.943724 6.660967 2 9 0 -2.017638 10.800351 2.891108 3 9 0 2.343948 9.541033 -0.062664 4 8 0 1.107477 8.410697 4.434458 5 7 0 1.136125 11.165406 5.059622 6 7 0 2.178820 10.894644 5.869995 7 7 0 2.712380 12.542422 4.419262 8 7 0 -0.481836 7.355690 6.489846 9 7 0 3.710772 4.229925 12.044719 10 6 0 3.096892 11.744580 5.450740 11 6 0 1.473317 12.143711 4.199491 12 6 0 -0.086412 10.390994 5.135917 13 6 0 -0.045353 9.171878 4.179311 14 6 0 -1.329314 8.305113 4.363568 15 6 0 -1.300508 7.076307 3.444802 16 6 0 -1.461606 7.858357 5.796305 17 6 0 -2.194821 7.254339 8.033364 18 6 0 -0.875548 7.013327 7.768714 19 6 0 2.937344 4.702904 11.324580 20 6 0 0.107876 6.426483 8.697204 21 6 0 -0.142378 6.376797 10.074669 22 6 0 0.779896 5.809649 10.939792 23 6 0 1.975693 5.289791 10.430388 24 6 0 2.242054 5.342060 9.058052 25 6 0 1.310275 5.908285 8.200763 26 6 0 0.057532 9.665799 2.741237 27 6 0 1.171744 9.358334 1.961522 28 6 0 1.260281 9.850195 0.668266 29 6 0 0.278761 10.647953 0.102626 30 6 0 -0.837670 10.960945 0.871619 31 6 0 -0.925922 10.468033 2.162599 32 1 0 4.074836 11.795250 5.907753 33 1 0 0.791930 12.527172 3.452250 34 1 0 0.984178 7.984382 5.301538 35 1 0 -2.195663 8.924062 4.116262 36 1 0 -2.751469 7.048969 8.935577 37 1 0 -1.056050 6.799258 10.478841 38 1 0 0.585260 5.774255 12.005619 39 1 0 3.171104 4.938349 8.671738 40 1 0 1.505842 5.946554 7.135434 41 1 0 1.964107 8.743486 2.368328 42 1 0 0.391099 11.011717 -0.911557 43 1 0 -1.638654 11.580960 0.486622 44 1 0 -0.933338 11.037689 4.900427 45 1 0 -0.173325 10.050007 6.169136 46 1 0 -0.411179 6.478187 3.653691 47 1 0 -2.187114 6.460151 3.608872 48 1 0 -1.280079 7.382835 2.396588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823476 0.000000 3 F 8.713357 5.416095 0.000000 4 O 4.663091 4.225958 4.799023 0.000000 5 N 5.454044 3.844729 5.507744 2.824902 0.000000 6 N 5.980984 5.147128 6.087362 3.062439 1.348047 7 N 7.640911 5.267176 5.406639 4.432504 2.188793 8 N 2.555656 5.212993 7.462986 2.804207 4.379187 9 N 9.344340 12.640166 13.291532 9.064882 10.174541 10 C 7.254915 5.796698 5.984995 4.013151 2.081592 11 C 6.586343 3.962732 5.069309 3.758250 1.345588 12 C 4.073060 2.989377 5.801235 2.416400 1.449184 13 C 4.022413 2.863791 4.882559 1.404818 2.478910 14 C 2.842123 2.977943 5.883186 2.440107 3.839812 15 C 3.722915 3.832670 5.626656 2.925476 5.026486 16 C 1.734703 4.171891 7.186178 2.959712 4.269365 17 C 1.717227 6.248872 9.559031 5.019410 5.935891 18 C 2.539747 6.279886 8.836568 4.123385 5.350306 19 C 8.189420 11.526239 12.386644 8.035542 9.179217 20 C 3.984813 7.573591 9.562203 4.807007 6.061905 21 C 4.697306 8.642221 10.906866 6.124612 7.050960 22 C 6.072240 9.874949 11.722778 7.013710 7.961622 23 C 6.755950 10.156462 11.327525 6.815059 8.004552 24 C 6.293453 9.271954 10.041376 5.664047 7.149957 25 C 4.977459 7.949828 9.085680 4.526395 6.126534 26 C 5.239618 2.369810 3.620101 2.354711 2.964303 27 C 6.417339 3.621561 2.346225 2.649067 3.586782 28 C 7.575185 4.072907 1.343195 4.034811 4.585761 29 C 7.799608 3.615565 2.348954 4.945387 5.057138 30 C 6.865662 2.344451 3.607177 4.793869 4.634333 31 C 5.545922 1.353885 4.062410 3.678136 3.623687 32 H 8.058108 6.870823 6.612363 4.736139 3.122827 33 H 6.738217 3.345215 4.866252 4.243780 2.134601 34 H 4.174941 4.769776 5.748635 0.974051 3.193826 35 H 2.832919 2.247923 6.200979 3.357905 4.124848 36 H 2.453405 7.151712 10.636823 6.083243 6.861594 37 H 4.418431 8.631749 11.410549 6.619075 7.296356 38 H 6.772167 10.728981 12.764210 8.034054 8.809928 39 H 7.120608 9.731486 9.907506 5.854085 7.480960 40 H 4.917785 7.347691 8.089210 3.677767 5.628686 41 H 6.583542 4.512016 2.586519 2.261295 3.714070 42 H 8.832092 4.506323 2.587884 5.988186 6.019441 43 H 7.287385 2.556273 4.508229 5.759966 5.365111 44 H 4.097775 2.295517 6.132932 3.359039 2.079504 45 H 3.529981 3.835359 6.740256 2.708671 2.046899 46 H 4.207545 4.673687 5.548247 2.578859 5.132331 47 H 3.481137 4.402414 6.595645 3.916702 5.940373 48 H 4.618640 3.531000 4.882552 3.303005 5.218969 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470738 6.433702 0.000000 9 N 9.213716 11.324398 7.629219 0.000000 10 C 1.319479 1.359539 5.757551 10.016359 0.000000 11 C 2.201929 1.320056 5.656280 11.365818 2.088284 12 C 2.433889 3.602149 3.347021 10.005444 3.473433 13 C 3.282268 4.361564 2.971133 10.019782 4.255472 14 C 4.613242 5.856038 2.478039 10.050358 5.709919 15 C 5.706749 6.850640 3.165528 10.352458 6.719650 16 C 4.741009 6.423307 1.301393 8.886040 6.000171 17 C 6.087753 8.068841 2.308039 7.753327 7.405029 18 C 5.291401 7.393440 1.381205 6.860457 6.598337 19 C 8.286465 10.449501 6.488661 1.157800 9.171296 20 C 5.678590 7.904995 2.466499 5.386240 6.910565 21 C 6.593798 8.840147 3.731544 4.830830 7.790166 22 C 7.315531 9.569850 4.876908 3.508051 8.409612 23 C 7.228611 9.448650 5.082840 2.596128 8.229112 24 C 6.403038 8.578158 4.250878 3.509153 7.398359 25 C 5.572309 7.763854 2.869474 4.832730 6.694548 26 C 3.974802 4.258985 4.436168 11.377595 4.571701 27 C 4.318636 4.307257 5.220213 11.593883 4.644891 28 C 5.384475 4.840109 6.568738 12.923468 5.462041 29 C 6.077305 5.305174 7.225931 13.985113 6.143841 30 C 5.838440 5.262101 6.684980 13.814236 6.087957 31 C 4.854504 4.757400 5.348734 12.572558 5.350185 32 H 2.099379 2.151779 6.388410 9.748284 1.080648 33 H 3.230186 2.150226 6.131370 12.296116 3.149486 34 H 3.196864 4.953870 1.989102 8.185399 4.315659 35 H 5.108315 6.105181 3.321279 10.944466 6.143883 36 H 6.963818 8.968209 3.350659 7.705474 8.270199 37 H 6.962616 9.159885 4.068344 5.637024 8.184433 38 H 8.148846 10.386796 5.836384 3.486446 9.215179 39 H 6.656714 8.724443 4.893686 3.488568 7.530281 40 H 5.151488 7.234556 2.520578 5.648860 6.243937 41 H 4.115247 4.381571 4.989542 10.819225 4.448711 42 H 7.014207 6.012407 8.301163 14.995933 6.952498 43 H 6.635122 5.943195 7.431678 14.705226 6.862553 44 H 3.262830 3.973287 4.035744 10.906618 4.128595 45 H 2.517039 4.195413 2.730820 9.136851 3.752598 46 H 5.578996 6.864232 2.969643 9.615327 6.578059 47 H 6.621087 7.852121 3.465541 10.531975 7.696649 48 H 6.030037 6.830248 4.170454 11.310874 6.892789 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337448 1.550170 0.000000 14 C 4.755681 2.547984 1.560060 0.000000 15 C 5.825997 3.914211 2.550752 1.534577 0.000000 16 C 5.433953 2.956605 2.519083 1.506594 2.483369 17 C 7.215247 4.762268 4.811538 3.914158 4.678290 18 C 6.676629 4.354651 4.269940 3.670100 4.345201 19 C 10.405571 8.932918 8.939972 8.923899 9.256529 20 C 7.401389 5.332715 5.288859 4.937121 5.476636 21 C 8.389606 6.364603 6.525116 6.143605 6.766514 22 C 9.275389 7.444741 7.595375 7.343216 7.880823 23 C 9.276459 7.635834 7.630936 7.538006 7.919819 24 C 8.393989 6.804163 6.610738 6.600949 6.860462 25 C 7.410621 5.607022 5.353583 5.237965 5.549741 26 C 3.204840 2.506216 1.524008 2.531159 3.007448 27 C 3.585774 3.567370 2.536667 3.624140 3.676928 28 C 4.216058 4.697441 3.806866 4.769543 4.686283 29 C 4.522008 5.053059 4.347782 5.121566 5.140126 30 C 4.220702 4.367319 3.843092 4.414620 4.682511 31 C 3.565553 3.090523 2.553927 3.112108 3.645294 32 H 3.131690 4.459109 5.181269 6.615920 7.564976 33 H 1.081526 2.858230 3.533788 4.812064 5.838689 34 H 4.330564 2.639199 1.931185 2.516923 3.080886 35 H 4.882058 2.764150 2.165461 1.093078 2.160176 36 H 8.138534 5.719184 5.869572 4.950120 5.679318 37 H 8.625028 6.510575 6.806975 6.303874 7.043736 38 H 10.114062 8.304108 8.555268 8.274767 8.862225 39 H 8.648742 7.269441 6.960623 7.081609 7.203266 40 H 6.857520 5.127025 4.641938 4.613475 4.772075 41 H 3.893015 3.818176 2.738816 3.875536 3.820471 42 H 5.345597 6.097972 5.430693 6.173530 6.109570 43 H 4.877135 5.043949 4.688095 5.085035 5.399729 44 H 2.739815 1.091309 2.188556 2.812825 4.236296 45 H 3.312783 1.091497 2.178737 2.764243 4.187533 46 H 5.995615 4.196728 2.768768 2.164384 1.091919 47 H 6.786048 4.711299 3.502286 2.170086 1.092080 48 H 5.787710 4.240022 2.811285 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737537 6.609164 5.702665 0.000000 20 C 3.595658 2.535438 1.474314 4.228442 0.000000 21 C 4.715907 3.024819 2.502026 3.721409 1.400894 22 C 5.973022 4.402658 3.774264 2.455102 2.421011 23 C 6.315638 5.195995 4.264347 1.438329 2.790114 24 C 5.539661 4.938893 3.764966 2.455422 2.420930 25 C 4.155421 3.758402 2.487088 3.722705 1.400266 26 C 3.861096 6.236573 5.760362 10.324603 6.780062 27 C 4.887742 7.254504 6.588926 10.604586 7.422734 28 C 6.137823 8.539372 7.938889 11.952581 8.804186 29 C 6.574854 8.973954 8.562234 12.974742 9.576888 30 C 5.853877 8.177493 7.947015 12.754537 9.093689 31 C 4.505683 6.812035 6.585291 11.493626 7.752672 32 H 6.794390 8.027870 7.129956 8.996516 7.234741 33 H 5.689539 7.596714 7.198252 11.304670 8.074396 34 H 2.498507 4.254630 3.238593 7.131619 3.837382 35 H 2.120639 4.258129 4.328281 9.804376 5.703439 36 H 3.489110 1.079825 2.209507 6.601057 2.936012 37 H 4.817915 2.735736 2.724554 4.588809 2.160536 38 H 6.862122 5.069350 4.649798 2.672808 3.405717 39 H 6.185190 5.879157 4.636419 2.673509 3.405666 40 H 3.775448 4.026350 2.685157 4.598349 2.150295 41 H 4.926459 7.183794 6.342024 9.873599 6.990620 42 H 7.640131 10.040741 9.640468 14.000269 10.650487 43 H 6.487052 8.716782 8.629859 13.627500 9.850515 44 H 3.345118 5.071526 4.942257 9.817405 6.063239 45 H 2.569436 3.921423 3.503312 8.052725 4.427203 46 H 2.756640 4.792216 4.175575 8.556096 5.070416 47 H 2.695590 4.495211 4.396646 9.427627 5.582046 48 H 3.437608 5.711962 5.399992 10.231214 6.522177 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428475 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039696 9.088894 9.052725 7.960466 6.744976 27 C 8.742976 9.662093 9.429797 8.224157 7.130930 28 C 10.124839 11.048123 10.798524 9.574742 8.501745 29 C 10.856416 11.878741 11.758067 10.592766 9.439719 30 C 10.305046 11.424556 11.465037 10.395877 9.157478 31 C 8.941644 10.082136 10.177912 9.157453 7.889950 32 H 8.031669 8.485603 8.196440 7.411285 6.896162 33 H 9.086059 10.059251 10.123012 9.227877 8.162520 34 H 5.161030 6.046577 5.877842 4.761882 3.580785 35 H 6.797584 8.069329 8.395018 7.546215 6.170062 36 H 2.925184 4.245389 5.260725 5.278619 4.282391 37 H 1.084723 2.136001 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332238 9.136726 8.770688 7.509951 6.517911 42 H 11.935838 12.948634 12.801995 11.617407 10.484478 43 H 11.011485 12.183028 12.309378 11.289517 10.019152 44 H 7.008731 8.169547 8.490068 7.733638 6.498985 45 H 5.361587 6.453559 6.740638 6.028654 4.845869 46 H 6.427402 7.413020 7.282381 6.126790 4.895310 47 H 6.781919 7.935281 8.076620 7.110642 5.798426 48 H 7.826838 8.927751 8.917557 7.806746 6.524774 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540768 5.471676 6.257569 7.030360 7.084590 33 H 3.038476 3.522508 3.890517 3.874893 3.430499 34 H 3.200153 3.616439 5.002470 5.883954 5.639436 35 H 2.741853 4.021309 4.968898 5.020344 4.064573 36 H 7.287533 8.328398 9.606740 10.007798 9.164803 37 H 8.326321 9.168242 10.531903 11.147197 10.472155 38 H 10.062374 10.680518 12.066669 12.865773 12.364968 39 H 8.198412 8.280140 9.582956 10.695556 10.638788 40 H 5.936274 6.206547 7.557974 8.548057 8.358920 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874755 3.381178 2.166664 1.083613 44 H 2.743357 3.986072 4.912565 4.963867 4.030675 45 H 3.457080 4.471201 5.688121 6.112648 5.416166 46 H 3.348602 3.696530 4.803851 5.520238 5.293103 47 H 4.008417 4.732352 5.658984 5.992662 5.437895 48 H 2.668316 3.178571 3.940608 4.284068 3.914604 31 32 33 34 35 31 C 0.000000 32 H 6.387116 0.000000 33 H 2.975612 4.164453 0.000000 34 H 4.435081 4.943923 4.908540 0.000000 35 H 2.795155 7.125470 4.727476 3.521259 0.000000 36 H 7.803580 8.848352 8.522515 5.294931 5.201028 37 H 9.090474 8.495926 9.251865 5.689597 6.804110 38 H 11.009099 9.252756 10.899757 7.070254 8.938499 39 H 9.472694 7.448050 9.512821 5.041747 8.089528 40 H 7.147471 6.504935 7.574962 2.790708 5.628685 41 H 3.371744 5.127959 4.106722 3.184372 4.515703 42 H 3.388299 7.790175 4.636818 6.936789 6.027322 43 H 2.134360 7.878993 3.949431 6.557289 4.532511 44 H 2.796473 5.164340 2.700431 3.627733 2.583757 45 H 4.097985 4.600116 3.801254 2.521775 3.093848 46 H 4.290360 7.312748 6.170760 2.632688 3.062786 47 H 4.443584 8.541672 6.760768 3.904548 2.515626 48 H 3.114262 7.776426 5.645516 3.731950 2.484140 36 37 38 39 40 36 H 0.000000 37 H 2.306179 0.000000 38 H 4.709969 2.464869 0.000000 39 H 6.292949 4.959580 4.301173 0.000000 40 H 4.751898 4.297531 4.959421 2.479880 0.000000 41 H 8.260558 8.870276 10.178160 7.461159 5.546002 42 H 11.070011 12.230298 13.939947 11.681343 9.573536 43 H 9.652054 11.092724 13.090107 11.586811 9.265047 44 H 5.958014 7.007000 8.971824 8.262638 6.071616 45 H 4.827655 5.469929 7.274753 6.601309 4.537804 46 H 5.805263 6.863062 8.440563 6.354892 4.010005 47 H 5.388784 6.970708 8.869152 7.527217 5.132090 48 H 6.710800 8.106390 9.919702 8.072550 5.681630 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479965 5.961037 4.502698 0.000000 45 H 4.552116 7.167961 6.064814 1.778415 0.000000 46 H 3.525015 6.483674 6.129871 4.755635 4.375150 47 H 4.897470 6.913625 6.022619 4.918732 4.847408 48 H 3.518084 5.187046 4.626100 4.443804 4.750877 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361371 0.0722600 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9193727416 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 628. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3228 384. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 628. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2117 324. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 -0.000000016 -0.000003391 -0.000001558 2 9 -0.000001005 -0.000001424 -0.000000313 3 9 0.000001335 0.000003420 0.000001128 4 8 0.000000545 0.000001005 0.000000249 5 7 -0.000002410 0.000000922 0.000001039 6 7 -0.000002315 0.000001498 0.000001466 7 7 -0.000003311 0.000002457 0.000002251 8 7 0.000000697 -0.000000965 -0.000000558 9 7 0.000001260 0.000001219 0.000000199 10 6 -0.000002890 0.000002617 0.000001901 11 6 -0.000002696 0.000001370 0.000001553 12 6 -0.000001525 -0.000000291 0.000000370 13 6 -0.000000104 -0.000000045 0.000000108 14 6 0.000000699 -0.000001174 -0.000000734 15 6 0.000002140 -0.000000916 -0.000001081 16 6 0.000000459 -0.000001769 -0.000000913 17 6 0.000000133 -0.000003138 -0.000001454 18 6 0.000000478 -0.000001783 -0.000000942 19 6 0.000000971 0.000000754 -0.000000127 20 6 0.000000548 -0.000001127 -0.000000672 21 6 0.000000063 -0.000001766 -0.000000917 22 6 0.000000262 -0.000001166 -0.000000598 23 6 0.000000957 0.000000065 -0.000000207 24 6 0.000001426 0.000000734 -0.000000120 25 6 0.000001243 0.000000112 -0.000000308 26 6 0.000000088 0.000000538 0.000000225 27 6 0.000000745 0.000001736 0.000000534 28 6 0.000000744 0.000002237 0.000000741 29 6 0.000000281 0.000001483 0.000000594 30 6 -0.000000310 0.000000244 0.000000216 31 6 -0.000000517 -0.000000147 0.000000006 32 1 -0.000003212 0.000003281 0.000002479 33 1 -0.000002863 0.000001012 0.000001344 34 1 0.000000532 0.000000648 0.000000126 35 1 0.000000190 -0.000001926 -0.000000945 36 1 -0.000000093 -0.000003861 -0.000001696 37 1 -0.000000489 -0.000002726 -0.000001065 38 1 -0.000000178 -0.000001650 -0.000000681 39 1 0.000001965 0.000001692 0.000000157 40 1 0.000001675 0.000000586 -0.000000254 41 1 0.000001071 0.000002372 0.000000740 42 1 0.000000354 0.000001881 0.000000749 43 1 -0.000000744 -0.000000379 0.000000078 44 1 -0.000002089 -0.000000996 0.000000185 45 1 -0.000001715 -0.000000687 0.000000256 46 1 0.000002641 -0.000000169 -0.000000895 47 1 0.000002662 -0.000001788 -0.000001635 48 1 0.000002318 -0.000000600 -0.000001020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003861 RMS 0.000001443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000226 RMS 0.000000049 Search for a local minimum. Step number 47 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 47 DE= 3.18D-12 DEPred=-9.88D-12 R=-3.22D-01 Trust test=-3.22D-01 RLast= 3.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 0 1 1 -1 1 0 Eigenvalues --- 0.00131 0.00265 0.00283 0.00326 0.00687 Eigenvalues --- 0.00857 0.00997 0.01273 0.01380 0.01643 Eigenvalues --- 0.01717 0.01813 0.01892 0.02095 0.02102 Eigenvalues --- 0.02151 0.02160 0.02191 0.02196 0.02205 Eigenvalues --- 0.02210 0.02211 0.02224 0.02233 0.02239 Eigenvalues --- 0.02258 0.02263 0.02271 0.02293 0.02419 Eigenvalues --- 0.02467 0.02489 0.02923 0.03753 0.04555 Eigenvalues --- 0.04761 0.05122 0.05426 0.05550 0.05580 Eigenvalues --- 0.05666 0.05988 0.06658 0.06870 0.07305 Eigenvalues --- 0.07755 0.08397 0.08599 0.09466 0.12661 Eigenvalues --- 0.15068 0.15453 0.15909 0.15950 0.15981 Eigenvalues --- 0.16000 0.16001 0.16003 0.16008 0.16009 Eigenvalues --- 0.16019 0.16044 0.16174 0.17106 0.17300 Eigenvalues --- 0.18916 0.19583 0.21302 0.21994 0.22033 Eigenvalues --- 0.22729 0.22947 0.23302 0.23643 0.24139 Eigenvalues --- 0.24582 0.24635 0.24765 0.24933 0.24992 Eigenvalues --- 0.25065 0.25283 0.25744 0.25941 0.26621 Eigenvalues --- 0.28441 0.29402 0.29633 0.30596 0.31409 Eigenvalues --- 0.33238 0.34179 0.34392 0.34574 0.34621 Eigenvalues --- 0.34706 0.34933 0.35035 0.35363 0.35455 Eigenvalues --- 0.35497 0.35532 0.35546 0.35586 0.35602 Eigenvalues --- 0.35684 0.35809 0.36093 0.36354 0.37415 Eigenvalues --- 0.38477 0.39263 0.40175 0.42329 0.42559 Eigenvalues --- 0.43075 0.43627 0.45828 0.46113 0.46574 Eigenvalues --- 0.46944 0.47004 0.47341 0.47657 0.47846 Eigenvalues --- 0.48055 0.49570 0.50437 0.51511 0.52689 Eigenvalues --- 0.52861 0.53657 0.54143 0.56204 0.60134 Eigenvalues --- 0.64924 0.67854 1.30608 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-5.63129144D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.45584 0.54416 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000633 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 0.00000 0.00000 3.27811 R2 3.24509 -0.00000 0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 -0.00000 -0.00000 0.00000 0.00000 2.55847 R4 2.53827 -0.00000 -0.00000 0.00000 -0.00000 2.53827 R5 2.65472 -0.00000 0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 0.00000 0.00000 -0.00000 0.00000 1.84069 R7 2.54744 0.00000 -0.00000 0.00000 0.00000 2.54744 R8 2.54279 -0.00000 -0.00000 0.00000 -0.00000 2.54279 R9 2.73856 -0.00000 -0.00000 0.00000 -0.00000 2.73856 R10 2.49345 0.00000 0.00000 -0.00000 0.00000 2.49345 R11 2.56916 -0.00000 -0.00000 0.00000 -0.00000 2.56916 R12 2.49454 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 0.00000 -0.00000 -0.00000 -0.00000 2.45928 R14 2.61010 -0.00000 -0.00000 0.00000 -0.00000 2.61010 R15 2.18792 0.00000 0.00000 -0.00000 0.00000 2.18792 R16 2.04213 -0.00000 -0.00000 -0.00000 -0.00000 2.04213 R17 2.04379 0.00000 0.00000 -0.00000 0.00000 2.04379 R18 2.92940 -0.00000 0.00000 -0.00000 0.00000 2.92940 R19 2.06227 0.00000 0.00000 -0.00000 -0.00000 2.06227 R20 2.06263 0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.94809 -0.00000 -0.00000 0.00000 -0.00000 2.94809 R22 2.87996 0.00000 0.00000 -0.00000 0.00000 2.87996 R23 2.89993 0.00000 0.00000 0.00000 0.00000 2.89993 R24 2.84705 0.00000 0.00000 -0.00000 0.00000 2.84705 R25 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 R26 2.06343 0.00000 0.00000 -0.00000 0.00000 2.06343 R27 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R28 2.06416 0.00000 0.00000 -0.00000 0.00000 2.06416 R29 2.58320 -0.00000 -0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 0.00000 0.00000 -0.00000 0.00000 2.04057 R31 2.78605 -0.00000 -0.00000 0.00000 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0.00000 -0.00000 0.00000 -0.00000 -0.00022 D98 -3.13421 -0.00000 0.00000 -0.00000 -0.00000 -3.13421 D99 3.13807 0.00000 -0.00000 0.00000 -0.00000 3.13807 D100 0.00408 -0.00000 0.00000 -0.00000 0.00000 0.00408 D101 -3.11013 -0.00000 -0.00000 0.00000 -0.00000 -3.11013 D102 0.02546 0.00000 -0.00000 0.00000 -0.00000 0.02546 D103 0.00023 -0.00000 -0.00000 0.00000 0.00000 0.00023 D104 3.13583 0.00000 0.00000 0.00000 0.00000 3.13583 D105 -0.02050 0.00000 0.00000 -0.00000 -0.00000 -0.02050 D106 3.10838 -0.00000 0.00000 -0.00000 0.00000 3.10838 D107 -3.13041 0.00000 -0.00000 -0.00000 -0.00000 -3.13041 D108 -0.00154 -0.00000 -0.00000 -0.00000 -0.00000 -0.00154 D109 3.14065 0.00000 0.00000 0.00000 0.00000 3.14065 D110 0.00121 0.00000 0.00000 -0.00000 0.00000 0.00121 D111 0.00507 0.00000 0.00000 0.00000 0.00000 0.00507 D112 -3.13437 0.00000 0.00000 -0.00000 -0.00000 -3.13437 D113 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00006 -0.00000 -0.00000 0.00000 -0.00000 -0.00006 D115 -0.00135 -0.00000 -0.00000 0.00000 -0.00000 -0.00135 D116 3.13938 -0.00000 -0.00000 0.00000 -0.00000 3.13938 D117 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D118 3.14050 -0.00000 -0.00000 0.00000 0.00000 3.14050 D119 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D120 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 D121 3.13044 -0.00000 0.00000 0.00000 0.00000 3.13044 D122 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D123 -0.01004 -0.00000 0.00000 0.00000 0.00000 -0.01003 D124 -3.13907 0.00000 0.00000 -0.00000 0.00000 -3.13907 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 0.000006 0.000004 NO Predicted change in Energy=-6.541961D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963032 7.943713 6.660963 2 9 0 -2.017636 10.800355 2.891111 3 9 0 2.343944 9.541032 -0.062666 4 8 0 1.107476 8.410694 4.434456 5 7 0 1.136129 11.165402 5.059623 6 7 0 2.178825 10.894637 5.869993 7 7 0 2.712386 12.542416 4.419261 8 7 0 -0.481836 7.355691 6.489846 9 7 0 3.710775 4.229939 12.044724 10 6 0 3.096898 11.744572 5.450737 11 6 0 1.473321 12.143708 4.199491 12 6 0 -0.086409 10.390992 5.135919 13 6 0 -0.045353 9.171877 4.179311 14 6 0 -1.329315 8.305114 4.363569 15 6 0 -1.300513 7.076309 3.444800 16 6 0 -1.461607 7.858356 5.796304 17 6 0 -2.194825 7.254328 8.033360 18 6 0 -0.875550 7.013323 7.768713 19 6 0 2.937346 4.702914 11.324584 20 6 0 0.107875 6.426483 8.697204 21 6 0 -0.142382 6.376793 10.074668 22 6 0 0.779893 5.809648 10.939792 23 6 0 1.975694 5.289798 10.430390 24 6 0 2.242058 5.342070 9.058055 25 6 0 1.310278 5.908292 8.200765 26 6 0 0.057531 9.665800 2.741238 27 6 0 1.171742 9.358333 1.961521 28 6 0 1.260279 9.850196 0.668266 29 6 0 0.278760 10.647956 0.102627 30 6 0 -0.837670 10.960949 0.871621 31 6 0 -0.925921 10.468036 2.162601 32 1 0 4.074842 11.795240 5.907748 33 1 0 0.791934 12.527171 3.452253 34 1 0 0.984177 7.984380 5.301537 35 1 0 -2.195664 8.924065 4.116264 36 1 0 -2.751474 7.048953 8.935572 37 1 0 -1.056057 6.799248 10.478838 38 1 0 0.585255 5.774251 12.005618 39 1 0 3.171112 4.938366 8.671743 40 1 0 1.505848 5.946564 7.135436 41 1 0 1.964105 8.743483 2.368325 42 1 0 0.391097 11.011720 -0.911555 43 1 0 -1.638653 11.580966 0.486626 44 1 0 -0.933335 11.037689 4.900430 45 1 0 -0.173322 10.050005 6.169137 46 1 0 -0.411185 6.478187 3.653686 47 1 0 -2.187120 6.460154 3.608870 48 1 0 -1.280085 7.382840 2.396587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823480 0.000000 3 F 8.713358 5.416095 0.000000 4 O 4.663093 4.225958 4.799023 0.000000 5 N 5.454053 3.844729 5.507743 2.824902 0.000000 6 N 5.980993 5.147127 6.087361 3.062439 1.348047 7 N 7.640920 5.267175 5.406638 4.432504 2.188793 8 N 2.555657 5.212992 7.462986 2.804206 4.379184 9 N 9.344340 12.640162 13.291532 9.064881 10.174532 10 C 7.254925 5.796697 5.984993 4.013150 2.081592 11 C 6.586352 3.962731 5.069309 3.758250 1.345588 12 C 4.073069 2.989377 5.801236 2.416401 1.449184 13 C 4.022416 2.863791 4.882559 1.404818 2.478910 14 C 2.842123 2.977943 5.883186 2.440107 3.839812 15 C 3.722910 3.832670 5.626655 2.925476 5.026486 16 C 1.734703 4.171891 7.186178 2.959713 4.269367 17 C 1.717227 6.248875 9.559032 5.019411 5.935898 18 C 2.539747 6.279886 8.836569 4.123385 5.350307 19 C 8.189420 11.526235 12.386645 8.035541 9.179209 20 C 3.984813 7.573590 9.562204 4.807007 6.061903 21 C 4.697306 8.642220 10.906868 6.124613 7.050961 22 C 6.072240 9.874948 11.722780 7.013711 7.961621 23 C 6.755950 10.156459 11.327525 6.815059 8.004545 24 C 6.293453 9.271951 10.041375 5.664044 7.149947 25 C 4.977459 7.949825 9.085679 4.526392 6.126525 26 C 5.239621 2.369810 3.620101 2.354711 2.964303 27 C 6.417340 3.621561 2.346225 2.649067 3.586781 28 C 7.575186 4.072907 1.343195 4.034811 4.585760 29 C 7.799610 3.615565 2.348954 4.945387 5.057137 30 C 6.865665 2.344451 3.607177 4.793869 4.634333 31 C 5.545925 1.353885 4.062410 3.678136 3.623687 32 H 8.058118 6.870822 6.612360 4.736138 3.122827 33 H 6.738225 3.345214 4.866253 4.243780 2.134601 34 H 4.174943 4.769775 5.748635 0.974051 3.193825 35 H 2.832920 2.247923 6.200980 3.357905 4.124847 36 H 2.453405 7.151716 10.636824 6.083246 6.861603 37 H 4.418430 8.631749 11.410552 6.619078 7.296361 38 H 6.772167 10.728980 12.764212 8.034056 8.809928 39 H 7.120608 9.731482 9.907504 5.854081 7.480946 40 H 4.917785 7.347688 8.089207 3.677762 5.628673 41 H 6.583543 4.512016 2.586519 2.261295 3.714070 42 H 8.832094 4.506323 2.587884 5.988186 6.019440 43 H 7.287388 2.556273 4.508229 5.759966 5.365110 44 H 4.097784 2.295517 6.132932 3.359039 2.079503 45 H 3.529991 3.835359 6.740256 2.708671 2.046899 46 H 4.207541 4.673686 5.548246 2.578859 5.132331 47 H 3.481128 4.402414 6.595645 3.916703 5.940373 48 H 4.618635 3.530999 4.882551 3.303006 5.218969 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470735 6.433700 0.000000 9 N 9.213706 11.324387 7.629219 0.000000 10 C 1.319479 1.359539 5.757548 10.016348 0.000000 11 C 2.201929 1.320056 5.656277 11.365809 2.088283 12 C 2.433888 3.602149 3.347018 10.005437 3.473433 13 C 3.282268 4.361564 2.971131 10.019779 4.255471 14 C 4.613241 5.856038 2.478040 10.050359 5.709919 15 C 5.706749 6.850639 3.165532 10.352464 6.719649 16 C 4.741011 6.423308 1.301393 8.886040 6.000172 17 C 6.087760 8.068848 2.308038 7.753327 7.405037 18 C 5.291402 7.393441 1.381205 6.860457 6.598338 19 C 8.286456 10.449492 6.488661 1.157800 9.171286 20 C 5.678588 7.904993 2.466499 5.386240 6.910563 21 C 6.593801 8.840149 3.731544 4.830830 7.790169 22 C 7.315530 9.569849 4.876908 3.508051 8.409611 23 C 7.228603 9.448643 5.082840 2.596128 8.229104 24 C 6.403025 8.578146 4.250879 3.509153 7.398346 25 C 5.572298 7.763844 2.869474 4.832730 6.694537 26 C 3.974801 4.258984 4.436168 11.377593 4.571700 27 C 4.318635 4.307256 5.220213 11.593882 4.644889 28 C 5.384474 4.840107 6.568738 12.923468 5.462039 29 C 6.077303 5.305172 7.225931 13.985112 6.143839 30 C 5.838438 5.262099 6.684979 13.814234 6.087955 31 C 4.854503 4.757399 5.348733 12.572556 5.350183 32 H 2.099379 2.151779 6.388407 9.748272 1.080648 33 H 3.230186 2.150226 6.131367 12.296107 3.149486 34 H 3.196862 4.953868 1.989101 8.185398 4.315657 35 H 5.108315 6.105180 3.321279 10.944465 6.143883 36 H 6.963828 8.968219 3.350659 7.705474 8.270209 37 H 6.962623 9.159892 4.068343 5.637024 8.184441 38 H 8.148847 10.386797 5.836384 3.486446 9.215181 39 H 6.656696 8.724426 4.893686 3.488568 7.530261 40 H 5.151473 7.234542 2.520578 5.648860 6.243921 41 H 4.115246 4.381570 4.989542 10.819225 4.448710 42 H 7.014206 6.012405 8.301163 14.995932 6.952496 43 H 6.635121 5.943193 7.431677 14.705224 6.862551 44 H 3.262830 3.973286 4.035740 10.906611 4.128595 45 H 2.517039 4.195413 2.730817 9.136843 3.752599 46 H 5.578996 6.864231 2.969648 9.615336 6.578058 47 H 6.621087 7.852121 3.465545 10.531982 7.696648 48 H 6.030037 6.830247 4.170457 11.310881 6.892789 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337448 1.550170 0.000000 14 C 4.755680 2.547985 1.560060 0.000000 15 C 5.825997 3.914211 2.550752 1.534577 0.000000 16 C 5.433954 2.956606 2.519083 1.506594 2.483369 17 C 7.215254 4.762273 4.811541 3.914158 4.678287 18 C 6.676630 4.354652 4.269940 3.670100 4.345202 19 C 10.405562 8.932911 8.939969 8.923899 9.256535 20 C 7.401387 5.332713 5.288859 4.937121 5.476639 21 C 8.389607 6.364603 6.525116 6.143605 6.766516 22 C 9.275387 7.444739 7.595375 7.343216 7.880826 23 C 9.276452 7.635828 7.630935 7.538006 7.919825 24 C 8.393978 6.804155 6.610735 6.600950 6.860468 25 C 7.410613 5.607015 5.353580 5.237965 5.549747 26 C 3.204839 2.506216 1.524008 2.531159 3.007448 27 C 3.585774 3.567370 2.536667 3.624140 3.676927 28 C 4.216057 4.697441 3.806866 4.769543 4.686282 29 C 4.522007 5.053059 4.347782 5.121566 5.140125 30 C 4.220701 4.367319 3.843092 4.414620 4.682510 31 C 3.565552 3.090523 2.553927 3.112108 3.645293 32 H 3.131690 4.459109 5.181268 6.615919 7.564976 33 H 1.081526 2.858230 3.533789 4.812064 5.838688 34 H 4.330563 2.639198 1.931185 2.516923 3.080888 35 H 4.882057 2.764150 2.165461 1.093078 2.160176 36 H 8.138543 5.719191 5.869575 4.950120 5.679314 37 H 8.625033 6.510578 6.806977 6.303874 7.043736 38 H 10.114063 8.304107 8.555268 8.274767 8.862228 39 H 8.648727 7.269431 6.960619 7.081610 7.203274 40 H 6.857508 5.127016 4.641933 4.613475 4.772083 41 H 3.893015 3.818176 2.738816 3.875536 3.820471 42 H 5.345596 6.097972 5.430693 6.173530 6.109569 43 H 4.877133 5.043949 4.688095 5.085035 5.399728 44 H 2.739815 1.091309 2.188556 2.812825 4.236296 45 H 3.312783 1.091497 2.178737 2.764243 4.187533 46 H 5.995614 4.196728 2.768768 2.164384 1.091919 47 H 6.786048 4.711300 3.502286 2.170086 1.092080 48 H 5.787709 4.240022 2.811285 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737537 6.609164 5.702665 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715907 3.024818 2.502026 3.721409 1.400894 22 C 5.973022 4.402658 3.774264 2.455102 2.421011 23 C 6.315638 5.195995 4.264347 1.438329 2.790114 24 C 5.539662 4.938893 3.764966 2.455422 2.420930 25 C 4.155421 3.758402 2.487088 3.722705 1.400266 26 C 3.861097 6.236575 5.760363 10.324602 6.780062 27 C 4.887742 7.254505 6.588926 10.604585 7.422734 28 C 6.137823 8.539373 7.938889 11.952581 8.804186 29 C 6.574854 8.973955 8.562234 12.974741 9.576888 30 C 5.853878 8.177495 7.947015 12.754535 9.093689 31 C 4.505684 6.812037 6.585291 11.493624 7.752671 32 H 6.794391 8.027879 7.129958 8.996505 7.234739 33 H 5.689539 7.596720 7.198253 11.304662 8.074394 34 H 2.498508 4.254632 3.238594 7.131618 3.837382 35 H 2.120639 4.258129 4.328281 9.804375 5.703439 36 H 3.489110 1.079825 2.209507 6.601057 2.936012 37 H 4.817915 2.735736 2.724554 4.588809 2.160536 38 H 6.862122 5.069349 4.649798 2.672808 3.405717 39 H 6.185190 5.879157 4.636419 2.673509 3.405666 40 H 3.775449 4.026350 2.685157 4.598349 2.150295 41 H 4.926459 7.183795 6.342025 9.873599 6.990621 42 H 7.640131 10.040743 9.640468 14.000268 10.650487 43 H 6.487053 8.716784 8.629859 13.627498 9.850515 44 H 3.345119 5.071532 4.942257 9.817398 6.063236 45 H 2.569437 3.921430 3.503313 8.052718 4.427200 46 H 2.756640 4.792214 4.175577 8.556104 5.070420 47 H 2.695590 4.495207 4.396647 9.427634 5.582049 48 H 3.437608 5.711960 5.399994 10.231220 6.522180 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428475 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039697 9.088895 9.052724 7.960463 6.744974 27 C 8.742977 9.662094 9.429796 8.224156 7.130928 28 C 10.124840 11.048124 10.798524 9.574740 8.501744 29 C 10.856417 11.878741 11.758066 10.592764 9.439718 30 C 10.305046 11.424556 11.465035 10.395875 9.157476 31 C 8.941644 10.082135 10.177910 9.157450 7.889947 32 H 8.031673 8.485603 8.196431 7.411270 6.896151 33 H 9.086059 10.059250 10.123006 9.227868 8.162512 34 H 5.161032 6.046578 5.877841 4.761879 3.580783 35 H 6.797583 8.069329 8.395017 7.546215 6.170061 36 H 2.925184 4.245389 5.260725 5.278618 4.282391 37 H 1.084723 2.136001 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332240 9.136727 8.770688 7.509950 6.517910 42 H 11.935839 12.948635 12.801994 11.617405 10.484476 43 H 11.011484 12.183027 12.309376 11.289514 10.019150 44 H 7.008730 8.169545 8.490062 7.733630 6.498978 45 H 5.361587 6.453556 6.740631 6.028644 4.845860 46 H 6.427405 7.413025 7.282388 6.126798 4.895318 47 H 6.781920 7.935284 8.076626 7.110650 5.798434 48 H 7.826840 8.927754 8.917563 7.806753 6.524780 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540767 5.471674 6.257567 7.030358 7.084588 33 H 3.038476 3.522509 3.890518 3.874892 3.430498 34 H 3.200153 3.616440 5.002470 5.883954 5.639436 35 H 2.741853 4.021309 4.968899 5.020344 4.064573 36 H 7.287535 8.328400 9.606741 10.007799 9.164805 37 H 8.326323 9.168244 10.531905 11.147199 10.472157 38 H 10.062375 10.680520 12.066671 12.865774 12.364968 39 H 8.198409 8.280137 9.582954 10.695553 10.638784 40 H 5.936271 6.206544 7.557972 8.548054 8.358918 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166664 1.083613 44 H 2.743357 3.986072 4.912565 4.963867 4.030675 45 H 3.457080 4.471201 5.688121 6.112648 5.416166 46 H 3.348601 3.696528 4.803849 5.520237 5.293102 47 H 4.008417 4.732352 5.658983 5.992661 5.437895 48 H 2.668316 3.178571 3.940608 4.284067 3.914603 31 32 33 34 35 31 C 0.000000 32 H 6.387114 0.000000 33 H 2.975611 4.164453 0.000000 34 H 4.435081 4.943921 4.908540 0.000000 35 H 2.795155 7.125469 4.727476 3.521260 0.000000 36 H 7.803582 8.848364 8.522523 5.294933 5.201028 37 H 9.090475 8.495936 9.251869 5.689599 6.804109 38 H 11.009099 9.252759 10.899757 7.070256 8.938498 39 H 9.472690 7.448028 9.512809 5.041743 8.089528 40 H 7.147468 6.504918 7.574952 2.790702 5.628685 41 H 3.371744 5.127957 4.106723 3.184372 4.515703 42 H 3.388299 7.790172 4.636818 6.936789 6.027322 43 H 2.134360 7.878991 3.949430 6.557289 4.532511 44 H 2.796473 5.164340 2.700431 3.627731 2.583757 45 H 4.097985 4.600116 3.801254 2.521773 3.093848 46 H 4.290359 7.312748 6.170759 2.632691 3.062786 47 H 4.443583 8.541671 6.760768 3.904550 2.515626 48 H 3.114261 7.776425 5.645515 3.731953 2.484140 36 37 38 39 40 36 H 0.000000 37 H 2.306179 0.000000 38 H 4.709969 2.464869 0.000000 39 H 6.292949 4.959580 4.301173 0.000000 40 H 4.751898 4.297531 4.959421 2.479880 0.000000 41 H 8.260559 8.870279 10.178162 7.461157 5.545998 42 H 11.070013 12.230300 13.939948 11.681340 9.573533 43 H 9.652057 11.092725 13.090106 11.586808 9.265044 44 H 5.958021 7.007002 8.971822 8.262628 6.071607 45 H 4.827664 5.469933 7.274752 6.601297 4.537793 46 H 5.805260 6.863063 8.440568 6.354903 4.010015 47 H 5.388778 6.970707 8.869155 7.527228 5.132100 48 H 6.710797 8.106390 9.919705 8.072558 5.681637 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479965 5.961037 4.502698 0.000000 45 H 4.552116 7.167961 6.064814 1.778415 0.000000 46 H 3.525013 6.483672 6.129869 4.755635 4.375151 47 H 4.897470 6.913624 6.022619 4.918732 4.847409 48 H 3.518085 5.187044 4.626098 4.443804 4.750877 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361370 0.0722601 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9194115915 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1504. Iteration 1 A*A^-1 deviation from orthogonality is 4.44D-15 for 2365 53. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1504. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 2939 2763. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 -0.000000040 -0.000003350 -0.000001558 2 9 -0.000000993 -0.000001434 -0.000000325 3 9 0.000001331 0.000003436 0.000001148 4 8 0.000000570 0.000001013 0.000000272 5 7 -0.000002402 0.000000884 0.000001008 6 7 -0.000002331 0.000001522 0.000001511 7 7 -0.000003325 0.000002384 0.000002264 8 7 0.000000645 -0.000001114 -0.000000517 9 7 0.000001259 0.000001185 0.000000193 10 6 -0.000002866 0.000002699 0.000001910 11 6 -0.000002685 0.000001396 0.000001543 12 6 -0.000001484 -0.000000288 0.000000345 13 6 -0.000000131 -0.000000057 0.000000110 14 6 0.000000674 -0.000001185 -0.000000767 15 6 0.000002139 -0.000000907 -0.000001067 16 6 0.000000481 -0.000001755 -0.000000928 17 6 0.000000191 -0.000003071 -0.000001404 18 6 0.000000541 -0.000001781 -0.000001009 19 6 0.000001007 0.000000757 -0.000000082 20 6 0.000000536 -0.000001121 -0.000000661 21 6 0.000000071 -0.000001721 -0.000000977 22 6 0.000000203 -0.000001133 -0.000000576 23 6 0.000000973 0.000000042 -0.000000211 24 6 0.000001422 0.000000709 -0.000000182 25 6 0.000001182 0.000000122 -0.000000304 26 6 0.000000063 0.000000531 0.000000224 27 6 0.000000789 0.000001740 0.000000515 28 6 0.000000748 0.000002247 0.000000721 29 6 0.000000272 0.000001480 0.000000609 30 6 -0.000000299 0.000000220 0.000000202 31 6 -0.000000575 -0.000000122 -0.000000004 32 1 -0.000003221 0.000003287 0.000002494 33 1 -0.000002862 0.000001004 0.000001333 34 1 0.000000532 0.000000627 0.000000135 35 1 0.000000188 -0.000001926 -0.000000948 36 1 -0.000000092 -0.000003832 -0.000001688 37 1 -0.000000468 -0.000002711 -0.000001056 38 1 -0.000000169 -0.000001640 -0.000000660 39 1 0.000001963 0.000001665 0.000000155 40 1 0.000001677 0.000000574 -0.000000244 41 1 0.000001077 0.000002380 0.000000753 42 1 0.000000352 0.000001876 0.000000752 43 1 -0.000000747 -0.000000393 0.000000077 44 1 -0.000002115 -0.000000993 0.000000172 45 1 -0.000001718 -0.000000693 0.000000268 46 1 0.000002651 -0.000000175 -0.000000889 47 1 0.000002666 -0.000001782 -0.000001633 48 1 0.000002320 -0.000000598 -0.000001022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003832 RMS 0.000001442 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 0.000000038 Search for a local minimum. Step number 48 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 48 DE= -9.09D-13 DEPred=-6.54D-12 R= 1.39D-01 Trust test= 1.39D-01 RLast= 1.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00114 0.00276 0.00318 0.00403 0.00688 Eigenvalues --- 0.00882 0.01013 0.01269 0.01315 0.01633 Eigenvalues --- 0.01696 0.01806 0.01884 0.02097 0.02101 Eigenvalues --- 0.02151 0.02160 0.02191 0.02195 0.02203 Eigenvalues --- 0.02207 0.02211 0.02224 0.02233 0.02240 Eigenvalues --- 0.02256 0.02265 0.02272 0.02296 0.02412 Eigenvalues --- 0.02466 0.02490 0.02936 0.03695 0.04554 Eigenvalues --- 0.04805 0.05159 0.05416 0.05549 0.05597 Eigenvalues --- 0.05665 0.05972 0.06668 0.06880 0.07246 Eigenvalues --- 0.07770 0.08440 0.08579 0.09483 0.12680 Eigenvalues --- 0.15295 0.15563 0.15913 0.15945 0.15982 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16009 Eigenvalues --- 0.16019 0.16054 0.16155 0.17168 0.17427 Eigenvalues --- 0.18912 0.19513 0.21428 0.22028 0.22091 Eigenvalues --- 0.22927 0.22944 0.23319 0.23625 0.24097 Eigenvalues --- 0.24592 0.24667 0.24857 0.24924 0.24984 Eigenvalues --- 0.25064 0.25380 0.25667 0.25976 0.26926 Eigenvalues --- 0.28357 0.29411 0.29577 0.30602 0.31372 Eigenvalues --- 0.33220 0.34163 0.34317 0.34577 0.34607 Eigenvalues --- 0.34693 0.34924 0.34963 0.35383 0.35449 Eigenvalues --- 0.35495 0.35537 0.35544 0.35588 0.35591 Eigenvalues --- 0.35687 0.35803 0.36086 0.36281 0.37639 Eigenvalues --- 0.38540 0.39330 0.40207 0.42429 0.42554 Eigenvalues --- 0.43202 0.43715 0.45829 0.46079 0.46609 Eigenvalues --- 0.46962 0.47046 0.47313 0.47429 0.47720 Eigenvalues --- 0.48059 0.49294 0.50453 0.51362 0.52623 Eigenvalues --- 0.53062 0.53648 0.54134 0.56300 0.60118 Eigenvalues --- 0.64921 0.67983 1.30476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-2.47941837D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14431684D-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 3.27811 0.00000 0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 0.00000 0.00000 0.00000 0.00000 3.24509 R3 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 0.00000 0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 0.00000 0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 0.00000 0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 -0.00000 0.00000 0.00000 0.00000 2.54279 R9 2.73856 -0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R11 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 0.00000 0.00000 0.00000 0.00000 2.45928 R14 2.61010 -0.00000 0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 R17 2.04379 0.00000 0.00000 0.00000 0.00000 2.04379 R18 2.92940 0.00000 0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.94809 -0.00000 0.00000 0.00000 0.00000 2.94809 R22 2.87996 0.00000 0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 -0.00000 0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 0.00000 0.00000 -0.00000 -0.00000 2.84705 R25 2.06562 0.00000 0.00000 -0.00000 -0.00000 2.06562 R26 2.06343 0.00000 0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58320 -0.00000 0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R31 2.78605 -0.00000 0.00000 -0.00000 -0.00000 2.78605 R32 2.71805 -0.00000 0.00000 -0.00000 -0.00000 2.71805 R33 2.64731 -0.00000 0.00000 -0.00000 -0.00000 2.64731 R34 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R35 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04983 -0.00000 0.00000 0.00000 0.00000 2.04983 R37 2.64540 0.00000 0.00000 -0.00000 -0.00000 2.64540 R38 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R39 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R40 2.62105 -0.00000 0.00000 -0.00000 -0.00000 2.62105 R41 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63477 0.00000 0.00000 0.00000 0.00000 2.63477 R44 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R45 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R46 2.04525 0.00000 0.00000 0.00000 0.00000 2.04525 R47 2.61831 -0.00000 0.00000 0.00000 0.00000 2.61831 R48 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61669 -0.00000 0.00000 0.00000 0.00000 2.61670 R51 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 A1 1.56220 -0.00000 0.00000 -0.00000 -0.00000 1.56220 A2 1.87019 -0.00000 0.00000 0.00000 0.00000 1.87020 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11010 0.00000 0.00000 0.00000 0.00000 2.11010 A5 2.25696 0.00000 0.00000 0.00000 0.00000 2.25696 A6 1.79034 -0.00000 0.00000 -0.00000 -0.00000 1.79034 A7 1.78701 0.00000 0.00000 -0.00000 -0.00000 1.78701 A8 1.95473 0.00000 0.00000 -0.00000 -0.00000 1.95473 A9 2.00678 -0.00000 0.00000 0.00000 0.00000 2.00678 A10 2.12408 -0.00000 0.00000 -0.00000 -0.00000 2.12408 A11 2.15231 0.00000 0.00000 0.00000 0.00000 2.15231 A12 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.14307 -0.00000 0.00000 -0.00000 -0.00000 2.14307 A14 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94488 0.00000 0.00000 0.00000 0.00000 1.94488 A16 1.90357 -0.00000 0.00000 -0.00000 -0.00000 1.90357 A17 1.85871 -0.00000 0.00000 0.00000 0.00000 1.85871 A18 1.93203 -0.00000 0.00000 -0.00000 -0.00000 1.93203 A19 1.91832 -0.00000 0.00000 0.00000 0.00000 1.91832 A20 1.90455 0.00000 0.00000 -0.00000 -0.00000 1.90455 A21 1.91323 0.00000 0.00000 -0.00000 -0.00000 1.91323 A22 1.93146 0.00000 0.00000 -0.00000 -0.00000 1.93146 A23 1.86668 -0.00000 0.00000 0.00000 0.00000 1.86668 A24 1.92012 -0.00000 0.00000 0.00000 0.00000 1.92012 A25 1.90626 -0.00000 0.00000 -0.00000 -0.00000 1.90626 A26 1.92525 0.00000 0.00000 -0.00000 -0.00000 1.92525 A27 1.93770 0.00000 0.00000 -0.00000 -0.00000 1.93770 A28 1.92766 -0.00000 0.00000 -0.00000 -0.00000 1.92766 A29 1.88702 -0.00000 0.00000 0.00000 0.00000 1.88702 A30 1.91087 0.00000 0.00000 0.00000 0.00000 1.91087 A31 1.91011 -0.00000 0.00000 0.00000 0.00000 1.91011 A32 1.88964 0.00000 0.00000 0.00000 0.00000 1.88964 A33 1.91705 -0.00000 0.00000 0.00000 0.00000 1.91705 A34 1.92474 0.00000 0.00000 -0.00000 -0.00000 1.92474 A35 1.92856 0.00000 0.00000 -0.00000 -0.00000 1.92856 A36 1.90015 0.00000 0.00000 -0.00000 -0.00000 1.90015 A37 1.89871 -0.00000 0.00000 -0.00000 -0.00000 1.89871 A38 1.89408 0.00000 0.00000 0.00000 0.00000 1.89408 A39 1.98777 0.00000 0.00000 0.00000 0.00000 1.98777 A40 2.13580 0.00000 0.00000 0.00000 0.00000 2.13580 A41 2.15943 -0.00000 0.00000 -0.00000 -0.00000 2.15943 A42 1.92602 0.00000 0.00000 -0.00000 -0.00000 1.92602 A43 2.11004 -0.00000 0.00000 0.00000 0.00000 2.11004 A44 2.24687 -0.00000 0.00000 -0.00000 -0.00000 2.24687 A45 1.99397 0.00000 0.00000 0.00000 0.00000 1.99397 A46 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A47 2.20435 -0.00000 0.00000 -0.00000 -0.00000 2.20435 A48 2.11087 -0.00000 0.00000 0.00000 0.00000 2.11088 A49 2.09071 -0.00000 0.00000 -0.00000 -0.00000 2.09071 A50 2.08159 0.00000 0.00000 0.00000 0.00000 2.08160 A51 2.10532 0.00000 0.00000 -0.00000 -0.00000 2.10532 A52 2.09789 0.00000 0.00000 -0.00000 -0.00000 2.09789 A53 2.07982 -0.00000 0.00000 0.00000 0.00000 2.07982 A54 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A55 2.10323 0.00000 0.00000 0.00000 0.00000 2.10323 A56 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A57 2.09026 0.00000 0.00000 -0.00000 -0.00000 2.09026 A58 2.09188 0.00000 0.00000 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D121 3.13044 -0.00000 0.00000 -0.00000 -0.00000 3.13044 D122 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D123 -0.01003 -0.00000 0.00000 -0.00000 -0.00000 -0.01004 D124 -3.13907 0.00000 0.00000 0.00000 0.00000 -3.13907 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 0.000025 0.000004 NO Predicted change in Energy=-9.377669D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963021 7.943736 6.660968 2 9 0 -2.017641 10.800344 2.891106 3 9 0 2.343954 9.541046 -0.062661 4 8 0 1.107481 8.410700 4.434458 5 7 0 1.136117 11.165410 5.059623 6 7 0 2.178816 10.894649 5.869992 7 7 0 2.712363 12.542439 4.419267 8 7 0 -0.481834 7.355682 6.489842 9 7 0 3.710765 4.229911 12.044718 10 6 0 3.096882 11.744593 5.450739 11 6 0 1.473301 12.143722 4.199496 12 6 0 -0.086417 10.390991 5.135918 13 6 0 -0.045351 9.171876 4.179310 14 6 0 -1.329309 8.305106 4.363565 15 6 0 -1.300494 7.076299 3.444801 16 6 0 -1.461603 7.858354 5.796302 17 6 0 -2.194816 7.254352 8.033367 18 6 0 -0.875545 7.013328 7.768713 19 6 0 2.937338 4.702892 11.324579 20 6 0 0.107877 6.426481 8.697203 21 6 0 -0.142363 6.376825 10.074671 22 6 0 0.779909 5.809674 10.939794 23 6 0 1.975690 5.289783 10.430387 24 6 0 2.242037 5.342020 9.058047 25 6 0 1.310259 5.908250 8.200758 26 6 0 0.057534 9.665800 2.741237 27 6 0 1.171748 9.358340 1.961523 28 6 0 1.260285 9.850203 0.668268 29 6 0 0.278763 10.647957 0.102627 30 6 0 -0.837670 10.960944 0.871619 31 6 0 -0.925922 10.468031 2.162599 32 1 0 4.074826 11.795265 5.907749 33 1 0 0.791910 12.527183 3.452260 34 1 0 0.984182 7.984382 5.301538 35 1 0 -2.195661 8.924050 4.116255 36 1 0 -2.751462 7.048990 8.935583 37 1 0 -1.056022 6.799314 10.478846 38 1 0 0.585284 5.774304 12.005624 39 1 0 3.171074 4.938284 8.671730 40 1 0 1.505815 5.946495 7.135426 41 1 0 1.964114 8.743494 2.368330 42 1 0 0.391101 11.011722 -0.911555 43 1 0 -1.638656 11.580957 0.486622 44 1 0 -0.933346 11.037683 4.900428 45 1 0 -0.173328 10.050004 6.169136 46 1 0 -0.411165 6.478181 3.653696 47 1 0 -2.187100 6.460140 3.608867 48 1 0 -1.280061 7.382825 2.396587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823465 0.000000 3 F 8.713356 5.416095 0.000000 4 O 4.663088 4.225958 4.799024 0.000000 5 N 5.454028 3.844727 5.507742 2.824903 0.000000 6 N 5.980972 5.147125 6.087354 3.062436 1.348047 7 N 7.640895 5.267172 5.406641 4.432509 2.188793 8 N 2.555657 5.212993 7.462988 2.804210 4.379192 9 N 9.344340 12.640167 13.291537 9.064885 10.174552 10 C 7.254902 5.796694 5.984989 4.013151 2.081592 11 C 6.586325 3.962729 5.069314 3.758255 1.345588 12 C 4.073044 2.989377 5.801235 2.416400 1.449184 13 C 4.022406 2.863791 4.882559 1.404818 2.478910 14 C 2.842123 2.977944 5.883187 2.440107 3.839813 15 C 3.722925 3.832674 5.626657 2.925474 5.026486 16 C 1.734703 4.171888 7.186179 2.959713 4.269364 17 C 1.717227 6.248863 9.559030 5.019407 5.935877 18 C 2.539747 6.279882 8.836569 4.123384 5.350303 19 C 8.189419 11.526240 12.386649 8.035545 9.179227 20 C 3.984812 7.573590 9.562205 4.807008 6.061907 21 C 4.697307 8.642210 10.906859 6.124603 7.050941 22 C 6.072241 9.874941 11.722772 7.013704 7.961608 23 C 6.755949 10.156462 11.327529 6.815062 8.004560 24 C 6.293452 9.271963 10.041390 5.664060 7.149987 25 C 4.977458 7.949837 9.085694 4.526411 6.126564 26 C 5.239613 2.369810 3.620101 2.354711 2.964302 27 C 6.417336 3.621561 2.346224 2.649068 3.586781 28 C 7.575182 4.072908 1.343195 4.034812 4.585759 29 C 7.799603 3.615564 2.348954 4.945387 5.057136 30 C 6.865655 2.344451 3.607177 4.793869 4.634331 31 C 5.545914 1.353885 4.062410 3.678136 3.623685 32 H 8.058096 6.870819 6.612353 4.736138 3.122827 33 H 6.738197 3.345212 4.866264 4.243787 2.134601 34 H 4.174939 4.769776 5.748635 0.974051 3.193829 35 H 2.832918 2.247923 6.200977 3.357906 4.124849 36 H 2.453406 7.151702 10.636822 6.083241 6.861578 37 H 4.418432 8.631729 11.410534 6.619058 7.296317 38 H 6.772168 10.728967 12.764199 8.034042 8.809902 39 H 7.120607 9.731502 9.907529 5.854107 7.481007 40 H 4.917782 7.347710 8.089235 3.677798 5.628739 41 H 6.583541 4.512017 2.586519 2.261296 3.714070 42 H 8.832088 4.506323 2.587884 5.988186 6.019438 43 H 7.287377 2.556273 4.508229 5.759966 5.365108 44 H 4.097755 2.295517 6.132933 3.359039 2.079503 45 H 3.529965 3.835359 6.740256 2.708671 2.046900 46 H 4.207554 4.673692 5.548254 2.578858 5.132332 47 H 3.481154 4.402416 6.595646 3.916702 5.940373 48 H 4.618650 3.531007 4.882550 3.302999 5.218968 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470745 6.433710 0.000000 9 N 9.213731 11.324417 7.629218 0.000000 10 C 1.319479 1.359539 5.757559 10.016379 0.000000 11 C 2.201929 1.320056 5.656286 11.365833 2.088283 12 C 2.433889 3.602149 3.347024 10.005449 3.473434 13 C 3.282266 4.361566 2.971134 10.019784 4.255471 14 C 4.613241 5.856040 2.478038 10.050357 5.709920 15 C 5.706746 6.850642 3.165523 10.352450 6.719649 16 C 4.741009 6.423307 1.301393 8.886039 6.000171 17 C 6.087742 8.068828 2.308039 7.753326 7.405019 18 C 5.291400 7.393439 1.381204 6.860457 6.598337 19 C 8.286479 10.449519 6.488660 1.157800 9.171314 20 C 5.678595 7.905000 2.466498 5.386240 6.910572 21 C 6.593780 8.840127 3.731541 4.830830 7.790147 22 C 7.315518 9.569837 4.876906 3.508051 8.409599 23 C 7.228623 9.448665 5.082839 2.596128 8.229128 24 C 6.403075 8.578200 4.250880 3.509153 7.398403 25 C 5.572346 7.763893 2.869476 4.832730 6.694590 26 C 3.974797 4.258985 4.436170 11.377598 4.571697 27 C 4.318629 4.307259 5.220215 11.593886 4.644886 28 C 5.384468 4.840109 6.568740 12.923472 5.462035 29 C 6.077298 5.305171 7.225932 13.985116 6.143834 30 C 5.838434 5.262097 6.684981 13.814239 6.087951 31 C 4.854499 4.757398 5.348735 12.572561 5.350180 32 H 2.099379 2.151779 6.388418 9.748308 1.080648 33 H 3.230186 2.150226 6.131375 12.296128 3.149486 34 H 3.196865 4.953876 1.989104 8.185401 4.315663 35 H 5.108317 6.105182 3.321280 10.944466 6.143885 36 H 6.963805 8.968192 3.350659 7.705472 8.270184 37 H 6.962577 9.159842 4.068339 5.637024 8.184391 38 H 8.148819 10.386767 5.836382 3.486446 9.215151 39 H 6.656771 8.724508 4.893689 3.488568 7.530348 40 H 5.151551 7.234621 2.520582 5.648860 6.244005 41 H 4.115240 4.381575 4.989544 10.819229 4.448708 42 H 7.014200 6.012404 8.301164 14.995937 6.952491 43 H 6.635117 5.943190 7.431678 14.705229 6.862547 44 H 3.262831 3.973285 4.035745 10.906622 4.128595 45 H 2.517041 4.195413 2.730824 9.136855 3.752600 46 H 5.578993 6.864237 2.969634 9.615315 6.578058 47 H 6.621085 7.852123 3.465536 10.531966 7.696648 48 H 6.030031 6.830248 4.170449 11.310864 6.892785 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337451 1.550170 0.000000 14 C 4.755682 2.547985 1.560060 0.000000 15 C 5.826001 3.914211 2.550752 1.534576 0.000000 16 C 5.433952 2.956602 2.519082 1.506594 2.483369 17 C 7.215233 4.762254 4.811533 3.914158 4.678295 18 C 6.676626 4.354646 4.269937 3.670099 4.345200 19 C 10.405583 8.932922 8.939974 8.923897 9.256521 20 C 7.401392 5.332714 5.288859 4.937120 5.476632 21 C 8.389586 6.364585 6.525106 6.143602 6.766514 22 C 9.275375 7.444728 7.595367 7.343213 7.880821 23 C 9.276469 7.635837 7.630938 7.538005 7.919812 24 C 8.394023 6.804182 6.610750 6.600950 6.860450 25 C 7.410654 5.607042 5.353596 5.237966 5.549730 26 C 3.204842 2.506216 1.524008 2.531159 3.007450 27 C 3.585779 3.567370 2.536667 3.624140 3.676929 28 C 4.216062 4.697441 3.806866 4.769543 4.686285 29 C 4.522009 5.053059 4.347782 5.121566 5.140129 30 C 4.220701 4.367319 3.843092 4.414620 4.682515 31 C 3.565552 3.090523 2.553927 3.112108 3.645298 32 H 3.131690 4.459109 5.181268 6.615920 7.564974 33 H 1.081526 2.858230 3.533793 4.812066 5.838695 34 H 4.330571 2.639201 1.931185 2.516922 3.080882 35 H 4.882059 2.764153 2.165461 1.093078 2.160176 36 H 8.138515 5.719169 5.869566 4.950120 5.679325 37 H 8.624987 6.510542 6.806956 6.303868 7.043740 38 H 10.114035 8.304086 8.555255 8.274763 8.862226 39 H 8.648795 7.269473 6.960642 7.081612 7.203251 40 H 6.857577 5.127063 4.641963 4.613479 4.772058 41 H 3.893022 3.818176 2.738816 3.875536 3.820471 42 H 5.345598 6.097971 5.430693 6.173530 6.109574 43 H 4.877132 5.043949 4.688095 5.085035 5.399734 44 H 2.739813 1.091309 2.188556 2.812825 4.236297 45 H 3.312782 1.091497 2.178737 2.764245 4.187532 46 H 5.995621 4.196728 2.768770 2.164384 1.091919 47 H 6.786050 4.711300 3.502286 2.170086 1.092080 48 H 5.787713 4.240022 2.811283 2.173023 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737536 6.609163 5.702664 0.000000 20 C 3.595657 2.535437 1.474314 4.228442 0.000000 21 C 4.715905 3.024820 2.502026 3.721409 1.400894 22 C 5.973021 4.402659 3.774264 2.455102 2.421011 23 C 6.315637 5.195994 4.264347 1.438329 2.790114 24 C 5.539662 4.938890 3.764965 2.455422 2.420930 25 C 4.155422 3.758399 2.487087 3.722705 1.400266 26 C 3.861095 6.236569 5.760361 10.324606 6.780062 27 C 4.887742 7.254502 6.588926 10.604589 7.422735 28 C 6.137823 8.539370 7.938888 11.952585 8.804187 29 C 6.574853 8.973950 8.562232 12.974745 9.576888 30 C 5.853876 8.177487 7.947013 12.754540 9.093689 31 C 4.505682 6.812029 6.585288 11.493628 7.752671 32 H 6.794390 8.027861 7.129957 8.996538 7.234749 33 H 5.689536 7.596698 7.198248 11.304681 8.074398 34 H 2.498508 4.254628 3.238593 7.131621 3.837383 35 H 2.120639 4.258129 4.328281 9.804376 5.703440 36 H 3.489110 1.079825 2.209506 6.601055 2.936010 37 H 4.817912 2.735741 2.724553 4.588810 2.160535 38 H 6.862120 5.069352 4.649798 2.672808 3.405716 39 H 6.185192 5.879154 4.636419 2.673509 3.405666 40 H 3.775450 4.026345 2.685156 4.598349 2.150295 41 H 4.926460 7.183793 6.342025 9.873603 6.990623 42 H 7.640130 10.040738 9.640467 14.000273 10.650487 43 H 6.487051 8.716776 8.629856 13.627502 9.850515 44 H 3.345113 5.071509 4.942250 9.817408 6.063236 45 H 2.569433 3.921407 3.503306 8.052729 4.427202 46 H 2.756639 4.792220 4.175572 8.556084 5.070409 47 H 2.695593 4.495223 4.396648 9.427619 5.582044 48 H 3.437608 5.711967 5.399991 10.231204 6.522172 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428475 1.398923 0.000000 25 C 2.416863 2.791650 2.407601 1.387000 0.000000 26 C 8.039687 9.088887 9.052727 7.960478 6.744989 27 C 8.742968 9.662087 9.429800 8.224171 7.130944 28 C 10.124830 11.048117 10.798527 9.574755 8.501759 29 C 10.856407 11.878734 11.758070 10.592778 9.439732 30 C 10.305036 11.424548 11.465038 10.395888 9.157489 31 C 8.941634 10.082128 10.177913 9.157464 7.889961 32 H 8.031651 8.485592 8.196458 7.411334 6.896207 33 H 9.086039 10.059237 10.123021 9.227907 8.162549 34 H 5.161022 6.046571 5.877844 4.761894 3.580801 35 H 6.797581 8.069328 8.395018 7.546218 6.170065 36 H 2.925187 4.245391 5.260723 5.278614 4.282386 37 H 1.084723 2.136002 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875115 3.408974 2.155312 1.084138 2.150647 40 H 3.397181 3.875420 3.392465 2.145666 1.083807 41 H 8.332231 9.136720 8.770691 7.509966 6.517926 42 H 11.935829 12.948627 12.801998 11.617419 10.484490 43 H 11.011474 12.183020 12.309379 11.289527 10.019162 44 H 7.008712 8.169533 8.490070 7.733655 6.499002 45 H 5.361567 6.453544 6.740640 6.028673 4.845890 46 H 6.427399 7.413015 7.282370 6.126773 4.895294 47 H 6.781925 7.935285 8.076613 7.110626 5.798411 48 H 7.826837 8.927748 8.917549 7.806735 6.524763 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540763 5.471669 6.257561 7.030352 7.084583 33 H 3.038483 3.522520 3.890529 3.874900 3.430502 34 H 3.200153 3.616440 5.002470 5.883954 5.639437 35 H 2.741851 4.021308 4.968896 5.020342 4.064571 36 H 7.287528 8.328396 9.606737 10.007793 9.164796 37 H 8.326303 9.168225 10.531886 11.147179 10.472137 38 H 10.062362 10.680506 12.066657 12.865760 12.364955 39 H 8.198432 8.280162 9.582978 10.695577 10.638807 40 H 5.936298 6.206573 7.557999 8.548079 8.358941 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166664 1.083613 44 H 2.743357 3.986072 4.912566 4.963868 4.030675 45 H 3.457080 4.471201 5.688121 6.112648 5.416166 46 H 3.348607 3.696536 4.803858 5.520246 5.293111 47 H 4.008418 4.732353 5.658985 5.992663 5.437897 48 H 2.668317 3.178569 3.940608 4.284071 3.914610 31 32 33 34 35 31 C 0.000000 32 H 6.387111 0.000000 33 H 2.975615 4.164453 0.000000 34 H 4.435081 4.943926 4.908548 0.000000 35 H 2.795153 7.125471 4.727477 3.521260 0.000000 36 H 7.803572 8.848340 8.522494 5.294929 5.201028 37 H 9.090455 8.495885 9.251824 5.689581 6.804105 38 H 11.009085 9.252727 10.899730 7.070243 8.938496 39 H 9.472712 7.448125 9.512870 5.041767 8.089533 40 H 7.147492 6.505007 7.575013 2.790740 5.628690 41 H 3.371744 5.127953 4.106735 3.184372 4.515702 42 H 3.388299 7.790165 4.636825 6.936789 6.027319 43 H 2.134360 7.878986 3.949431 6.557289 4.532509 44 H 2.796474 5.164340 2.700427 3.627733 2.583759 45 H 4.097986 4.600117 3.801252 2.521775 3.093853 46 H 4.290366 7.312746 6.170769 2.632683 3.062786 47 H 4.443585 8.541670 6.760772 3.904545 2.515625 48 H 3.114267 7.776419 5.645523 3.731944 2.484141 36 37 38 39 40 36 H 0.000000 37 H 2.306190 0.000000 38 H 4.709974 2.464870 0.000000 39 H 6.292943 4.959580 4.301173 0.000000 40 H 4.751891 4.297530 4.959422 2.479881 0.000000 41 H 8.260557 8.870261 10.178149 7.461182 5.546030 42 H 11.070007 12.230281 13.939934 11.681364 9.573558 43 H 9.652046 11.092705 13.090093 11.586829 9.265066 44 H 5.957994 7.006966 8.971801 8.262666 6.071648 45 H 4.827637 5.469893 7.274730 6.601340 4.537843 46 H 5.805268 6.863063 8.440561 6.354872 4.009981 47 H 5.388798 6.970723 8.869161 7.527195 5.132063 48 H 6.710807 8.106392 9.919700 8.072535 5.681615 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479966 5.961038 4.502698 0.000000 45 H 4.552116 7.167961 6.064814 1.778415 0.000000 46 H 3.525019 6.483682 6.129878 4.755636 4.375149 47 H 4.897470 6.913626 6.022621 4.918732 4.847409 48 H 3.518080 5.187048 4.626107 4.443806 4.750876 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361373 0.0722599 0.0650453 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9194301137 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000002 0.000010 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 588. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3116 1652. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2200 1154. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 A.U. after 3 cycles NFock= 3 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 0.000000199 -0.000003493 -0.000001497 2 9 -0.000001018 -0.000001394 -0.000000317 3 9 0.000001390 0.000003402 0.000001058 4 8 0.000000510 0.000000973 0.000000297 5 7 -0.000002210 0.000000974 0.000001204 6 7 -0.000002337 0.000001640 0.000001392 7 7 -0.000003156 0.000002548 0.000002053 8 7 0.000000646 -0.000000745 -0.000000943 9 7 0.000001175 0.000001273 0.000000122 10 6 -0.000002977 0.000002362 0.000002183 11 6 -0.000003087 0.000001238 0.000001468 12 6 -0.000001572 -0.000000283 0.000000359 13 6 -0.000000145 0.000000049 -0.000000060 14 6 0.000000808 -0.000001117 -0.000000664 15 6 0.000002113 -0.000000911 -0.000001084 16 6 0.000000483 -0.000001842 -0.000000934 17 6 -0.000000117 -0.000003159 -0.000001411 18 6 0.000000258 -0.000001735 -0.000000792 19 6 0.000000930 0.000000788 -0.000000168 20 6 0.000000621 -0.000001154 -0.000000735 21 6 0.000000072 -0.000001880 -0.000000535 22 6 0.000000411 -0.000001335 -0.000000727 23 6 0.000000953 0.000000067 -0.000000187 24 6 0.000001409 0.000000816 0.000000161 25 6 0.000001501 0.000000052 -0.000000383 26 6 0.000000148 0.000000531 0.000000108 27 6 0.000000548 0.000001756 0.000000723 28 6 0.000000708 0.000002214 0.000000829 29 6 0.000000341 0.000001505 0.000000492 30 6 -0.000000393 0.000000259 0.000000324 31 6 -0.000000299 -0.000000308 0.000000068 32 1 -0.000003136 0.000003317 0.000002486 33 1 -0.000002809 0.000001037 0.000001326 34 1 0.000000569 0.000000648 0.000000087 35 1 0.000000210 -0.000001924 -0.000000921 36 1 -0.000000090 -0.000003873 -0.000001705 37 1 -0.000000584 -0.000002765 -0.000001084 38 1 -0.000000236 -0.000001693 -0.000000759 39 1 0.000001957 0.000001786 0.000000133 40 1 0.000001698 0.000000673 -0.000000314 41 1 0.000001045 0.000002397 0.000000703 42 1 0.000000348 0.000001890 0.000000721 43 1 -0.000000763 -0.000000356 0.000000050 44 1 -0.000002060 -0.000001009 0.000000213 45 1 -0.000001670 -0.000000644 0.000000190 46 1 0.000002627 -0.000000148 -0.000000903 47 1 0.000002665 -0.000001803 -0.000001638 48 1 0.000002317 -0.000000625 -0.000000988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003873 RMS 0.000001449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000808 RMS 0.000000155 Search for a local minimum. Step number 49 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 49 DE= -1.68D-11 DEPred=-9.38D-12 R= 1.79D+00 Trust test= 1.79D+00 RLast= 6.98D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00078 0.00264 0.00298 0.00332 0.00688 Eigenvalues --- 0.00885 0.01006 0.01267 0.01535 0.01632 Eigenvalues --- 0.01705 0.01816 0.01883 0.02091 0.02102 Eigenvalues --- 0.02151 0.02159 0.02188 0.02196 0.02204 Eigenvalues --- 0.02209 0.02212 0.02222 0.02233 0.02238 Eigenvalues --- 0.02264 0.02270 0.02284 0.02295 0.02417 Eigenvalues --- 0.02457 0.02489 0.02980 0.03875 0.04585 Eigenvalues --- 0.04770 0.05122 0.05447 0.05522 0.05664 Eigenvalues --- 0.05696 0.06053 0.06634 0.06903 0.07565 Eigenvalues --- 0.07860 0.08399 0.08675 0.09529 0.12706 Eigenvalues --- 0.14563 0.15491 0.15934 0.15955 0.15981 Eigenvalues --- 0.16000 0.16002 0.16003 0.16009 0.16013 Eigenvalues --- 0.16018 0.16055 0.16196 0.17116 0.17312 Eigenvalues --- 0.18861 0.19936 0.21639 0.21991 0.22045 Eigenvalues --- 0.22557 0.22952 0.23417 0.23706 0.24108 Eigenvalues --- 0.24635 0.24684 0.24850 0.24935 0.24991 Eigenvalues --- 0.25061 0.25358 0.25939 0.26167 0.26746 Eigenvalues --- 0.28692 0.29411 0.29712 0.30566 0.31319 Eigenvalues --- 0.33216 0.34221 0.34365 0.34559 0.34618 Eigenvalues --- 0.34710 0.34946 0.35037 0.35389 0.35462 Eigenvalues --- 0.35496 0.35528 0.35551 0.35585 0.35655 Eigenvalues --- 0.35695 0.35812 0.36094 0.36368 0.37561 Eigenvalues --- 0.38699 0.39470 0.40154 0.42220 0.42566 Eigenvalues --- 0.43191 0.43780 0.45827 0.46218 0.46503 Eigenvalues --- 0.46875 0.47001 0.47366 0.47685 0.47892 Eigenvalues --- 0.48054 0.49758 0.50464 0.51727 0.52519 Eigenvalues --- 0.52993 0.53638 0.54171 0.56285 0.60215 Eigenvalues --- 0.64899 0.68052 1.30793 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-5.35012848D-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: 0.22135 0.77865 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002602 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 -0.00000 0.00000 0.00000 0.00000 3.27811 R2 3.24509 -0.00000 -0.00000 0.00000 -0.00000 3.24509 R3 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 0.00000 0.00000 -0.00000 0.00000 2.53827 R5 2.65472 0.00000 0.00000 -0.00000 0.00000 2.65472 R6 1.84069 -0.00000 0.00000 0.00000 0.00000 1.84069 R7 2.54744 -0.00000 0.00000 -0.00000 0.00000 2.54744 R8 2.54279 -0.00000 -0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 -0.00000 -0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 -0.00000 -0.00000 0.00000 0.00000 2.49345 R11 2.56916 0.00000 0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 0.00000 0.00000 -0.00000 0.00000 2.49454 R13 2.45928 -0.00000 -0.00000 0.00000 -0.00000 2.45928 R14 2.61010 0.00000 0.00000 -0.00000 0.00000 2.61010 R15 2.18792 -0.00000 -0.00000 0.00000 0.00000 2.18792 R16 2.04213 0.00000 0.00000 -0.00000 0.00000 2.04213 R17 2.04379 -0.00000 -0.00000 0.00000 -0.00000 2.04379 R18 2.92940 -0.00000 0.00000 0.00000 0.00000 2.92940 R19 2.06227 -0.00000 -0.00000 -0.00000 -0.00000 2.06227 R20 2.06263 -0.00000 -0.00000 -0.00000 -0.00000 2.06263 R21 2.94809 -0.00000 -0.00000 -0.00000 -0.00000 2.94809 R22 2.87996 -0.00000 0.00000 0.00000 0.00000 2.87996 R23 2.89993 -0.00000 0.00000 0.00000 0.00000 2.89993 R24 2.84705 0.00000 0.00000 0.00000 0.00000 2.84705 R25 2.06562 -0.00000 0.00000 0.00000 0.00000 2.06562 R26 2.06343 -0.00000 0.00000 0.00000 0.00000 2.06343 R27 2.06373 0.00000 0.00000 -0.00000 0.00000 2.06373 R28 2.06416 -0.00000 -0.00000 0.00000 -0.00000 2.06416 R29 2.58320 0.00000 0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 0.00000 -0.00000 0.00000 0.00000 2.04057 R31 2.78605 0.00000 0.00000 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R50 2.61670 -0.00000 -0.00000 -0.00000 -0.00000 2.61669 R51 2.04773 0.00000 0.00000 -0.00000 0.00000 2.04773 A1 1.56220 0.00000 0.00000 -0.00000 0.00000 1.56220 A2 1.87020 0.00000 -0.00000 -0.00000 -0.00000 1.87019 A3 1.91396 0.00000 0.00000 -0.00000 0.00000 1.91396 A4 2.11010 -0.00000 -0.00000 -0.00000 -0.00000 2.11010 A5 2.25696 -0.00000 -0.00000 0.00000 0.00000 2.25696 A6 1.79034 0.00000 0.00000 -0.00000 -0.00000 1.79034 A7 1.78701 0.00000 0.00000 -0.00000 0.00000 1.78701 A8 1.95473 0.00000 0.00000 0.00000 0.00000 1.95473 A9 2.00678 -0.00000 -0.00000 0.00000 0.00000 2.00678 A10 2.12408 0.00000 0.00000 -0.00000 -0.00000 2.12408 A11 2.15231 -0.00000 -0.00000 0.00000 0.00000 2.15231 A12 1.92665 -0.00000 -0.00000 0.00000 -0.00000 1.92665 A13 2.14307 0.00000 0.00000 -0.00000 0.00000 2.14307 A14 2.21343 -0.00000 -0.00000 0.00000 -0.00000 2.21343 A15 1.94488 -0.00000 -0.00000 -0.00000 -0.00000 1.94488 A16 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A17 1.85871 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 0.000155 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-7.874133D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963035 7.943702 6.660958 2 9 0 -2.017636 10.800358 2.891114 3 9 0 2.343942 9.541035 -0.062667 4 8 0 1.107475 8.410690 4.434453 5 7 0 1.136131 11.165397 5.059625 6 7 0 2.178828 10.894629 5.869994 7 7 0 2.712388 12.542412 4.419266 8 7 0 -0.481837 7.355691 6.489845 9 7 0 3.710779 4.229954 12.044728 10 6 0 3.096901 11.744564 5.450739 11 6 0 1.473323 12.143705 4.199496 12 6 0 -0.086408 10.390988 5.135920 13 6 0 -0.045354 9.171874 4.179310 14 6 0 -1.329317 8.305113 4.363567 15 6 0 -1.300516 7.076310 3.444796 16 6 0 -1.461609 7.858352 5.796302 17 6 0 -2.194827 7.254319 8.033356 18 6 0 -0.875551 7.013320 7.768710 19 6 0 2.937349 4.702925 11.324586 20 6 0 0.107875 6.426483 8.697202 21 6 0 -0.142381 6.376799 10.074667 22 6 0 0.779896 5.809657 10.939792 23 6 0 1.975696 5.289806 10.430391 24 6 0 2.242058 5.342072 9.058056 25 6 0 1.310277 5.908290 8.200764 26 6 0 0.057530 9.665800 2.741238 27 6 0 1.171741 9.358333 1.961520 28 6 0 1.260278 9.850198 0.668265 29 6 0 0.278760 10.647961 0.102629 30 6 0 -0.837669 10.960954 0.871624 31 6 0 -0.925921 10.468039 2.162603 32 1 0 4.074846 11.795229 5.907749 33 1 0 0.791935 12.527171 3.452260 34 1 0 0.984177 7.984376 5.301535 35 1 0 -2.195665 8.924065 4.116264 36 1 0 -2.751476 7.048941 8.935566 37 1 0 -1.056055 6.799256 10.478837 38 1 0 0.585258 5.774265 12.005619 39 1 0 3.171111 4.938366 8.671744 40 1 0 1.505846 5.946558 7.135435 41 1 0 1.964103 8.743481 2.368323 42 1 0 0.391097 11.011727 -0.911553 43 1 0 -1.638651 11.580973 0.486631 44 1 0 -0.933333 11.037687 4.900432 45 1 0 -0.173321 10.049999 6.169138 46 1 0 -0.411188 6.478187 3.653681 47 1 0 -2.187124 6.460155 3.608865 48 1 0 -1.280089 7.382842 2.396583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823483 0.000000 3 F 8.713358 5.416095 0.000000 4 O 4.663095 4.225958 4.799023 0.000000 5 N 5.454058 3.844728 5.507743 2.824902 0.000000 6 N 5.980999 5.147127 6.087359 3.062438 1.348047 7 N 7.640926 5.267175 5.406639 4.432505 2.188793 8 N 2.555657 5.212991 7.462986 2.804206 4.379180 9 N 9.344340 12.640157 13.291532 9.064879 10.174520 10 C 7.254930 5.796697 5.984993 4.013150 2.081592 11 C 6.586357 3.962731 5.069310 3.758251 1.345588 12 C 4.073074 2.989377 5.801235 2.416401 1.449184 13 C 4.022418 2.863791 4.882559 1.404818 2.478910 14 C 2.842122 2.977944 5.883186 2.440107 3.839812 15 C 3.722907 3.832670 5.626655 2.925476 5.026486 16 C 1.734703 4.171891 7.186178 2.959713 4.269367 17 C 1.717227 6.248875 9.559032 5.019412 5.935899 18 C 2.539747 6.279885 8.836569 4.123385 5.350304 19 C 8.189419 11.526231 12.386645 8.035539 9.179198 20 C 3.984813 7.573588 9.562204 4.807006 6.061897 21 C 4.697306 8.642215 10.906866 6.124611 7.050952 22 C 6.072240 9.874943 11.722778 7.013709 7.961610 23 C 6.755950 10.156455 11.327525 6.815057 8.004535 24 C 6.293453 9.271949 10.041377 5.664044 7.149940 25 C 4.977459 7.949825 9.085681 4.526393 6.126521 26 C 5.239622 2.369810 3.620101 2.354711 2.964303 27 C 6.417341 3.621561 2.346224 2.649067 3.586781 28 C 7.575187 4.072908 1.343195 4.034811 4.585760 29 C 7.799611 3.615565 2.348954 4.945387 5.057137 30 C 6.865666 2.344451 3.607177 4.793869 4.634332 31 C 5.545927 1.353885 4.062410 3.678136 3.623686 32 H 8.058123 6.870821 6.612359 4.736137 3.122827 33 H 6.738229 3.345214 4.866256 4.243782 2.134601 34 H 4.174945 4.769775 5.748635 0.974052 3.193823 35 H 2.832920 2.247924 6.200980 3.357905 4.124847 36 H 2.453405 7.151717 10.636824 6.083246 6.861606 37 H 4.418430 8.631743 11.410549 6.619075 7.296351 38 H 6.772167 10.728973 12.764210 8.034053 8.809915 39 H 7.120608 9.731481 9.907508 5.854081 7.480941 40 H 4.917785 7.347690 8.089212 3.677764 5.628673 41 H 6.583544 4.512016 2.586519 2.261295 3.714070 42 H 8.832095 4.506323 2.587885 5.988186 6.019439 43 H 7.287390 2.556273 4.508229 5.759966 5.365109 44 H 4.097790 2.295517 6.132932 3.359039 2.079503 45 H 3.529997 3.835358 6.740256 2.708672 2.046899 46 H 4.207538 4.673687 5.548245 2.578859 5.132331 47 H 3.481123 4.402414 6.595644 3.916703 5.940373 48 H 4.618632 3.530999 4.882551 3.303006 5.218969 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470731 6.433696 0.000000 9 N 9.213691 11.324372 7.629219 0.000000 10 C 1.319479 1.359539 5.757544 10.016332 0.000000 11 C 2.201929 1.320056 5.656274 11.365796 2.088283 12 C 2.433888 3.602149 3.347014 10.005428 3.473433 13 C 3.282267 4.361564 2.971130 10.019776 4.255471 14 C 4.613241 5.856038 2.478040 10.050359 5.709919 15 C 5.706748 6.850640 3.165535 10.352470 6.719649 16 C 4.741011 6.423309 1.301393 8.886039 6.000173 17 C 6.087763 8.068850 2.308038 7.753326 7.405039 18 C 5.291400 7.393439 1.381204 6.860457 6.598336 19 C 8.286442 10.449479 6.488661 1.157800 9.171271 20 C 5.678581 7.904987 2.466499 5.386240 6.910557 21 C 6.593790 8.840138 3.731543 4.830830 7.790158 22 C 7.315518 9.569837 4.876907 3.508051 8.409598 23 C 7.228591 9.448632 5.082839 2.596128 8.229092 24 C 6.403017 8.578139 4.250879 3.509153 7.398337 25 C 5.572292 7.763840 2.869475 4.832730 6.694532 26 C 3.974800 4.258984 4.436167 11.377591 4.571699 27 C 4.318633 4.307258 5.220213 11.593881 4.644889 28 C 5.384473 4.840108 6.568738 12.923467 5.462038 29 C 6.077302 5.305172 7.225931 13.985110 6.143838 30 C 5.838437 5.262099 6.684979 13.814231 6.087954 31 C 4.854502 4.757399 5.348732 12.572552 5.350183 32 H 2.099379 2.151779 6.388403 9.748253 1.080648 33 H 3.230186 2.150226 6.131364 12.296096 3.149486 34 H 3.196858 4.953867 1.989101 8.185395 4.315655 35 H 5.108314 6.105181 3.321278 10.944464 6.143883 36 H 6.963832 8.968222 3.350659 7.705473 8.270213 37 H 6.962613 9.159880 4.068342 5.637024 8.184430 38 H 8.148833 10.386782 5.836383 3.486446 9.215166 39 H 6.656688 8.724421 4.893687 3.488568 7.530254 40 H 5.151471 7.234543 2.520580 5.648859 6.243920 41 H 4.115245 4.381572 4.989542 10.819225 4.448710 42 H 7.014204 6.012405 8.301162 14.995931 6.952495 43 H 6.635120 5.943192 7.431676 14.705220 6.862550 44 H 3.262830 3.973286 4.035737 10.906601 4.128596 45 H 2.517040 4.195413 2.730812 9.136833 3.752599 46 H 5.578995 6.864232 2.969652 9.615344 6.578058 47 H 6.621086 7.852121 3.465549 10.531991 7.696648 48 H 6.030036 6.830248 4.170460 11.310887 6.892788 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337449 1.550170 0.000000 14 C 4.755681 2.547985 1.560060 0.000000 15 C 5.825998 3.914211 2.550752 1.534577 0.000000 16 C 5.433955 2.956607 2.519083 1.506594 2.483369 17 C 7.215256 4.762275 4.811541 3.914158 4.678286 18 C 6.676627 4.354649 4.269939 3.670100 4.345204 19 C 10.405551 8.932903 8.939966 8.923899 9.256541 20 C 7.401381 5.332708 5.288857 4.937121 5.476642 21 C 8.389597 6.364595 6.525113 6.143605 6.766519 22 C 9.275376 7.444730 7.595371 7.343216 7.880831 23 C 9.276442 7.635821 7.630932 7.538007 7.919830 24 C 8.393972 6.804150 6.610734 6.600951 6.860474 25 C 7.410609 5.607012 5.353579 5.237967 5.549752 26 C 3.204841 2.506216 1.524008 2.531159 3.007448 27 C 3.585776 3.567370 2.536667 3.624140 3.676927 28 C 4.216059 4.697441 3.806866 4.769543 4.686282 29 C 4.522008 5.053059 4.347782 5.121566 5.140125 30 C 4.220701 4.367319 3.843092 4.414620 4.682510 31 C 3.565553 3.090523 2.553928 3.112108 3.645293 32 H 3.131690 4.459109 5.181268 6.615919 7.564975 33 H 1.081526 2.858230 3.533790 4.812065 5.838690 34 H 4.330562 2.639197 1.931185 2.516924 3.080890 35 H 4.882058 2.764150 2.165461 1.093078 2.160176 36 H 8.138545 5.719194 5.869576 4.950120 5.679313 37 H 8.625022 6.510569 6.806972 6.303872 7.043738 38 H 10.114049 8.304097 8.555264 8.274766 8.862232 39 H 8.648723 7.269428 6.960619 7.081612 7.203280 40 H 6.857509 5.127016 4.641935 4.613478 4.772088 41 H 3.893017 3.818176 2.738816 3.875536 3.820470 42 H 5.345597 6.097971 5.430693 6.173530 6.109569 43 H 4.877133 5.043948 4.688095 5.085035 5.399729 44 H 2.739814 1.091309 2.188556 2.812825 4.236296 45 H 3.312783 1.091497 2.178737 2.764244 4.187533 46 H 5.995615 4.196729 2.768768 2.164384 1.091919 47 H 6.786049 4.711300 3.502286 2.170086 1.092080 48 H 5.787711 4.240021 2.811285 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737537 6.609163 5.702664 0.000000 20 C 3.595657 2.535437 1.474314 4.228442 0.000000 21 C 4.715906 3.024819 2.502026 3.721409 1.400894 22 C 5.973022 4.402658 3.774264 2.455102 2.421011 23 C 6.315638 5.195994 4.264347 1.438328 2.790114 24 C 5.539662 4.938892 3.764966 2.455422 2.420930 25 C 4.155422 3.758401 2.487087 3.722705 1.400266 26 C 3.861097 6.236575 5.760362 10.324599 6.780061 27 C 4.887742 7.254506 6.588926 10.604584 7.422734 28 C 6.137823 8.539374 7.938889 11.952580 8.804186 29 C 6.574854 8.973955 8.562234 12.974740 9.576887 30 C 5.853878 8.177495 7.947015 12.754533 9.093688 31 C 4.505684 6.812038 6.585291 11.493621 7.752670 32 H 6.794391 8.027881 7.129955 8.996488 7.234732 33 H 5.689540 7.596721 7.198251 11.304652 8.074389 34 H 2.498508 4.254633 3.238594 7.131616 3.837381 35 H 2.120639 4.258129 4.328281 9.804374 5.703438 36 H 3.489110 1.079825 2.209507 6.601056 2.936011 37 H 4.817914 2.735738 2.724553 4.588809 2.160536 38 H 6.862121 5.069350 4.649798 2.672808 3.405717 39 H 6.185191 5.879156 4.636419 2.673509 3.405666 40 H 3.775450 4.026349 2.685157 4.598349 2.150295 41 H 4.926459 7.183795 6.342025 9.873599 6.990621 42 H 7.640131 10.040743 9.640468 14.000267 10.650486 43 H 6.487053 8.716785 8.629859 13.627494 9.850513 44 H 3.345119 5.071533 4.942255 9.817389 6.063231 45 H 2.569437 3.921432 3.503310 8.052708 4.427195 46 H 2.756640 4.792213 4.175580 8.556112 5.070425 47 H 2.695590 4.495206 4.396649 9.427641 5.582054 48 H 3.437608 5.711959 5.399995 10.231225 6.522183 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428475 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039694 9.088891 9.052722 7.960463 6.744975 27 C 8.742975 9.662092 9.429796 8.224157 7.130930 28 C 10.124838 11.048122 10.798523 9.574742 8.501746 29 C 10.856414 11.878738 11.758065 10.592765 9.439719 30 C 10.305042 11.424552 11.465033 10.395875 9.157477 31 C 8.941640 10.082131 10.177907 9.157450 7.889948 32 H 8.031662 8.485589 8.196417 7.411260 6.896144 33 H 9.086050 10.059239 10.122997 9.227863 8.162509 34 H 5.161030 6.046576 5.877839 4.761879 3.580783 35 H 6.797581 8.069327 8.395016 7.546215 6.170062 36 H 2.925185 4.245390 5.260724 5.278617 4.282389 37 H 1.084723 2.136001 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397181 3.875420 3.392465 2.145666 1.083807 41 H 8.332239 9.136726 8.770688 7.509952 6.517912 42 H 11.935836 12.948632 12.801993 11.617407 10.484478 43 H 11.011480 12.183023 12.309373 11.289514 10.019150 44 H 7.008722 8.169535 8.490055 7.733626 6.498975 45 H 5.361578 6.453547 6.740623 6.028638 4.845856 46 H 6.427410 7.413031 7.282395 6.126805 4.895324 47 H 6.781925 7.935291 8.076633 7.110657 5.798440 48 H 7.826843 8.927758 8.917568 7.806759 6.524785 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540766 5.471673 6.257566 7.030357 7.084587 33 H 3.038478 3.522512 3.890521 3.874895 3.430500 34 H 3.200153 3.616440 5.002470 5.883954 5.639437 35 H 2.741853 4.021309 4.968899 5.020344 4.064573 36 H 7.287536 8.328400 9.606741 10.007800 9.164806 37 H 8.326319 9.168241 10.531902 11.147195 10.472151 38 H 10.062371 10.680517 12.066668 12.865770 12.364963 39 H 8.198410 8.280139 9.582957 10.695556 10.638786 40 H 5.936274 6.206548 7.557975 8.548058 8.358921 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166664 1.083613 44 H 2.743356 3.986072 4.912565 4.963867 4.030674 45 H 3.457080 4.471201 5.688121 6.112648 5.416165 46 H 3.348601 3.696528 4.803849 5.520237 5.293102 47 H 4.008417 4.732352 5.658983 5.992661 5.437895 48 H 2.668316 3.178571 3.940608 4.284067 3.914603 31 32 33 34 35 31 C 0.000000 32 H 6.387114 0.000000 33 H 2.975613 4.164453 0.000000 34 H 4.435081 4.943918 4.908540 0.000000 35 H 2.795155 7.125469 4.727476 3.521260 0.000000 36 H 7.803583 8.848367 8.522525 5.294934 5.201028 37 H 9.090470 8.495925 9.251857 5.689597 6.804106 38 H 11.009093 9.252743 10.899744 7.070253 8.938495 39 H 9.472691 7.448019 9.512806 5.041743 8.089529 40 H 7.147471 6.504916 7.574954 2.790705 5.628688 41 H 3.371744 5.127956 4.106727 3.184373 4.515703 42 H 3.388299 7.790170 4.636820 6.936790 6.027322 43 H 2.134360 7.878990 3.949430 6.557289 4.532512 44 H 2.796473 5.164340 2.700429 3.627731 2.583757 45 H 4.097985 4.600116 3.801253 2.521772 3.093848 46 H 4.290359 7.312747 6.170761 2.632694 3.062786 47 H 4.443583 8.541671 6.760769 3.904552 2.515626 48 H 3.114261 7.776424 5.645517 3.731955 2.484139 36 37 38 39 40 36 H 0.000000 37 H 2.306183 0.000000 38 H 4.709970 2.464869 0.000000 39 H 6.292947 4.959580 4.301173 0.000000 40 H 4.751896 4.297530 4.959421 2.479880 0.000000 41 H 8.260560 8.870276 10.178160 7.461159 5.546002 42 H 11.070013 12.230296 13.939944 11.681343 9.573537 43 H 9.652057 11.092719 13.090100 11.586809 9.265047 44 H 5.958023 7.006993 8.971812 8.262625 6.071608 45 H 4.827667 5.469923 7.274741 6.601293 4.537793 46 H 5.805259 6.863067 8.440574 6.354910 4.010020 47 H 5.388776 6.970711 8.869161 7.527235 5.132105 48 H 6.710795 8.106392 9.919708 8.072564 5.681643 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479965 5.961037 4.502697 0.000000 45 H 4.552116 7.167961 6.064814 1.778415 0.000000 46 H 3.525013 6.483672 6.129870 4.755635 4.375152 47 H 4.897469 6.913625 6.022619 4.918732 4.847409 48 H 3.518084 5.187045 4.626099 4.443803 4.750877 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361369 0.0722601 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9195351646 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000010 -0.000012 0.000012 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1828. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1282 695. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1828. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1278 224. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000124 -0.000003392 -0.000001544 2 9 -0.000001037 -0.000001411 -0.000000304 3 9 0.000001341 0.000003431 0.000001110 4 8 0.000000525 0.000000970 0.000000305 5 7 -0.000002419 0.000000961 0.000001046 6 7 -0.000002212 0.000001519 0.000001516 7 7 -0.000003360 0.000002453 0.000002205 8 7 0.000000642 -0.000001011 -0.000000696 9 7 0.000001193 0.000001227 0.000000138 10 6 -0.000002896 0.000002543 0.000002005 11 6 -0.000002791 0.000001399 0.000001461 12 6 -0.000001587 -0.000000393 0.000000336 13 6 -0.000000093 0.000000093 0.000000074 14 6 0.000000778 -0.000001209 -0.000000713 15 6 0.000002155 -0.000000926 -0.000001080 16 6 0.000000375 -0.000001740 -0.000000951 17 6 0.000000074 -0.000003093 -0.000001379 18 6 0.000000404 -0.000001768 -0.000000901 19 6 0.000001064 0.000000734 -0.000000037 20 6 0.000000590 -0.000001139 -0.000000698 21 6 0.000000085 -0.000001772 -0.000000813 22 6 0.000000298 -0.000001198 -0.000000645 23 6 0.000000918 0.000000069 -0.000000188 24 6 0.000001371 0.000000758 -0.000000097 25 6 0.000001304 0.000000074 -0.000000333 26 6 0.000000108 0.000000501 0.000000171 27 6 0.000000693 0.000001745 0.000000597 28 6 0.000000711 0.000002237 0.000000781 29 6 0.000000315 0.000001490 0.000000551 30 6 -0.000000313 0.000000234 0.000000227 31 6 -0.000000430 -0.000000210 0.000000029 32 1 -0.000003180 0.000003302 0.000002497 33 1 -0.000002821 0.000001009 0.000001356 34 1 0.000000551 0.000000660 0.000000081 35 1 0.000000176 -0.000001922 -0.000000940 36 1 -0.000000078 -0.000003854 -0.000001701 37 1 -0.000000514 -0.000002701 -0.000001063 38 1 -0.000000181 -0.000001641 -0.000000698 39 1 0.000001962 0.000001681 0.000000143 40 1 0.000001671 0.000000595 -0.000000272 41 1 0.000001057 0.000002399 0.000000738 42 1 0.000000349 0.000001879 0.000000750 43 1 -0.000000765 -0.000000378 0.000000065 44 1 -0.000002074 -0.000000994 0.000000182 45 1 -0.000001683 -0.000000654 0.000000233 46 1 0.000002620 -0.000000149 -0.000000905 47 1 0.000002656 -0.000001794 -0.000001636 48 1 0.000002326 -0.000000616 -0.000001002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003854 RMS 0.000001442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000024 Search for a local minimum. Step number 50 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 50 DE= 1.36D-12 DEPred=-7.87D-11 R=-1.73D-02 Trust test=-1.73D-02 RLast= 7.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00088 0.00276 0.00315 0.00338 0.00702 Eigenvalues --- 0.00873 0.01004 0.01274 0.01314 0.01625 Eigenvalues --- 0.01702 0.01806 0.01882 0.02094 0.02101 Eigenvalues --- 0.02151 0.02160 0.02191 0.02194 0.02198 Eigenvalues --- 0.02206 0.02211 0.02223 0.02233 0.02240 Eigenvalues --- 0.02260 0.02264 0.02272 0.02292 0.02416 Eigenvalues --- 0.02469 0.02490 0.02926 0.03693 0.04561 Eigenvalues --- 0.04700 0.05125 0.05383 0.05553 0.05571 Eigenvalues --- 0.05664 0.05987 0.06671 0.06849 0.07326 Eigenvalues --- 0.07759 0.08455 0.08601 0.09414 0.12538 Eigenvalues --- 0.14856 0.15513 0.15900 0.15945 0.15982 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16011 Eigenvalues --- 0.16020 0.16032 0.16143 0.17041 0.17430 Eigenvalues --- 0.18892 0.18944 0.21472 0.21799 0.22038 Eigenvalues --- 0.22746 0.22964 0.23233 0.23637 0.24043 Eigenvalues --- 0.24545 0.24647 0.24846 0.24911 0.24990 Eigenvalues --- 0.25084 0.25383 0.25814 0.25984 0.26781 Eigenvalues --- 0.28345 0.29429 0.29582 0.30620 0.31269 Eigenvalues --- 0.33195 0.34098 0.34482 0.34562 0.34645 Eigenvalues --- 0.34672 0.34950 0.34971 0.35410 0.35439 Eigenvalues --- 0.35491 0.35509 0.35545 0.35578 0.35613 Eigenvalues --- 0.35694 0.35804 0.36085 0.36487 0.37797 Eigenvalues --- 0.38167 0.39112 0.40153 0.42301 0.42529 Eigenvalues --- 0.43002 0.43635 0.45719 0.45836 0.46595 Eigenvalues --- 0.46806 0.46952 0.47064 0.47391 0.47724 Eigenvalues --- 0.48050 0.48935 0.50387 0.51654 0.52472 Eigenvalues --- 0.53089 0.53634 0.54111 0.56228 0.60097 Eigenvalues --- 0.64937 0.67696 1.30368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-9.70731162D-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: 1.12391 -0.12391 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001715 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 -0.00000 0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 0.00000 -0.00000 0.00000 0.00000 3.24509 R3 2.55847 0.00000 -0.00000 0.00000 0.00000 2.55847 R4 2.53827 -0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 -0.00000 0.00000 0.00000 0.00000 2.65472 R6 1.84069 -0.00000 0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 0.00000 0.00000 0.00000 0.00000 2.54744 R8 2.54279 -0.00000 -0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 -0.00000 -0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R11 2.56916 -0.00000 -0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 -0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 -0.00000 -0.00000 0.00000 0.00000 2.45928 R14 2.61010 0.00000 0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 -0.00000 0.00000 -0.00000 -0.00000 2.18792 R16 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R17 2.04379 -0.00000 -0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 -0.00000 0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 0.00000 -0.00000 0.00000 0.00000 2.06227 R20 2.06263 -0.00000 -0.00000 0.00000 0.00000 2.06263 R21 2.94809 -0.00000 -0.00000 -0.00000 -0.00000 2.94809 R22 2.87996 0.00000 0.00000 0.00000 0.00000 2.87996 R23 2.89993 0.00000 0.00000 0.00000 0.00000 2.89993 R24 2.84705 0.00000 0.00000 0.00000 0.00000 2.84705 R25 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 R26 2.06343 -0.00000 0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R28 2.06416 0.00000 -0.00000 0.00000 0.00000 2.06416 R29 2.58320 -0.00000 -0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R31 2.78605 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -3.13421 D99 3.13807 0.00000 0.00000 -0.00000 -0.00000 3.13807 D100 0.00408 -0.00000 0.00000 -0.00000 -0.00000 0.00408 D101 -3.11013 0.00000 0.00000 0.00000 0.00000 -3.11013 D102 0.02546 0.00000 0.00000 -0.00000 -0.00000 0.02546 D103 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D104 3.13583 0.00000 0.00000 -0.00000 -0.00000 3.13583 D105 -0.02050 0.00000 -0.00000 0.00000 0.00000 -0.02050 D106 3.10838 -0.00000 -0.00000 -0.00000 -0.00000 3.10838 D107 -3.13041 0.00000 -0.00000 0.00000 0.00000 -3.13041 D108 -0.00154 -0.00000 -0.00000 0.00000 0.00000 -0.00154 D109 3.14065 0.00000 0.00000 0.00000 0.00000 3.14065 D110 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D111 0.00507 0.00000 0.00000 0.00000 0.00000 0.00507 D112 -3.13437 0.00000 0.00000 0.00000 0.00000 -3.13437 D113 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00006 -0.00000 -0.00000 0.00000 0.00000 -0.00006 D115 -0.00135 -0.00000 -0.00000 -0.00000 -0.00000 -0.00135 D116 3.13938 -0.00000 -0.00000 0.00000 0.00000 3.13938 D117 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D118 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D119 -3.14066 -0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D120 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D121 3.13044 -0.00000 0.00000 -0.00000 -0.00000 3.13044 D122 0.00140 0.00000 0.00000 -0.00000 -0.00000 0.00140 D123 -0.01003 -0.00000 0.00000 -0.00000 -0.00000 -0.01004 D124 -3.13907 0.00000 0.00000 -0.00000 -0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.098010D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963040 7.943679 6.660947 2 9 0 -2.017632 10.800363 2.891122 3 9 0 2.343942 9.541044 -0.062668 4 8 0 1.107476 8.410683 4.434449 5 7 0 1.136132 11.165392 5.059628 6 7 0 2.178838 10.894614 5.869982 7 7 0 2.712380 12.542417 4.419271 8 7 0 -0.481837 7.355687 6.489842 9 7 0 3.710781 4.229977 12.044738 10 6 0 3.096906 11.744557 5.450729 11 6 0 1.473314 12.143711 4.199509 12 6 0 -0.086405 10.390979 5.135924 13 6 0 -0.045352 9.171870 4.179309 14 6 0 -1.329316 8.305109 4.363563 15 6 0 -1.300516 7.076308 3.444789 16 6 0 -1.461610 7.858343 5.796297 17 6 0 -2.194833 7.254298 8.033347 18 6 0 -0.875553 7.013311 7.768705 19 6 0 2.937350 4.702943 11.324594 20 6 0 0.107873 6.426480 8.697200 21 6 0 -0.142372 6.376824 10.074668 22 6 0 0.779905 5.809689 10.939796 23 6 0 1.975696 5.289816 10.430396 24 6 0 2.242048 5.342054 9.058057 25 6 0 1.310266 5.908266 8.200762 26 6 0 0.057532 9.665801 2.741239 27 6 0 1.171741 9.358336 1.961520 28 6 0 1.260278 9.850206 0.668267 29 6 0 0.278762 10.647973 0.102635 30 6 0 -0.837666 10.960965 0.871632 31 6 0 -0.925919 10.468044 2.162609 32 1 0 4.074855 11.795217 5.907730 33 1 0 0.791917 12.527187 3.452285 34 1 0 0.984179 7.984369 5.301531 35 1 0 -2.195663 8.924063 4.116262 36 1 0 -2.751483 7.048912 8.935554 37 1 0 -1.056039 6.799301 10.478836 38 1 0 0.585276 5.774320 12.005626 39 1 0 3.171094 4.938331 8.671746 40 1 0 1.505827 5.946513 7.135431 41 1 0 1.964103 8.743481 2.368319 42 1 0 0.391099 11.011743 -0.911546 43 1 0 -1.638648 11.580987 0.486641 44 1 0 -0.933331 11.037677 4.900441 45 1 0 -0.173315 10.049987 6.169141 46 1 0 -0.411189 6.478183 3.653672 47 1 0 -2.187125 6.460155 3.608855 48 1 0 -1.280087 7.382843 2.396577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823486 0.000000 3 F 8.713359 5.416095 0.000000 4 O 4.663098 4.225958 4.799023 0.000000 5 N 5.454069 3.844722 5.507742 2.824906 0.000000 6 N 5.981015 5.147121 6.087343 3.062432 1.348047 7 N 7.640935 5.267163 5.406641 4.432514 2.188793 8 N 2.555657 5.212988 7.462988 2.804206 4.379176 9 N 9.344339 12.640149 13.291537 9.064878 10.174506 10 C 7.254945 5.796687 5.984978 4.013150 2.081592 11 C 6.586363 3.962721 5.069321 3.758263 1.345587 12 C 4.073082 2.989376 5.801236 2.416401 1.449184 13 C 4.022422 2.863792 4.882559 1.404818 2.478910 14 C 2.842122 2.977945 5.883186 2.440107 3.839812 15 C 3.722901 3.832673 5.626655 2.925475 5.026486 16 C 1.734703 4.171892 7.186179 2.959714 4.269369 17 C 1.717227 6.248876 9.559034 5.019415 5.935906 18 C 2.539747 6.279883 8.836571 4.123387 5.350304 19 C 8.189418 11.526223 12.386649 8.035539 9.179185 20 C 3.984812 7.573584 9.562207 4.807007 6.061892 21 C 4.697306 8.642200 10.906860 6.124603 7.050927 22 C 6.072240 9.874927 11.722774 7.013702 7.961584 23 C 6.755949 10.156448 11.327529 6.815057 8.004524 24 C 6.293451 9.271952 10.041390 5.664052 7.149947 25 C 4.977457 7.949830 9.085694 4.526404 6.126534 26 C 5.239625 2.369810 3.620100 2.354711 2.964300 27 C 6.417343 3.621561 2.346224 2.649067 3.586781 28 C 7.575188 4.072907 1.343195 4.034811 4.585758 29 C 7.799612 3.615565 2.348954 4.945387 5.057133 30 C 6.865668 2.344451 3.607176 4.793869 4.634326 31 C 5.545929 1.353885 4.062410 3.678136 3.623681 32 H 8.058141 6.870811 6.612337 4.736135 3.122827 33 H 6.738231 3.345204 4.866284 4.243799 2.134601 34 H 4.174950 4.769776 5.748636 0.974052 3.193824 35 H 2.832921 2.247925 6.200978 3.357905 4.124846 36 H 2.453406 7.151719 10.636826 6.083250 6.861615 37 H 4.418431 8.631719 11.410536 6.619061 7.296313 38 H 6.772168 10.728952 12.764200 8.034041 8.809880 39 H 7.120606 9.731491 9.907529 5.854096 7.480960 40 H 4.917782 7.347706 8.089234 3.677788 5.628706 41 H 6.583545 4.512017 2.586519 2.261295 3.714072 42 H 8.832095 4.506323 2.587884 5.988186 6.019435 43 H 7.287391 2.556273 4.508229 5.759966 5.365103 44 H 4.097795 2.295515 6.132934 3.359039 2.079503 45 H 3.530010 3.835359 6.740255 2.708671 2.046900 46 H 4.207531 4.673690 5.548247 2.578858 5.132332 47 H 3.481114 4.402417 6.595644 3.916702 5.940373 48 H 4.618628 3.531004 4.882550 3.303003 5.218968 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470729 6.433697 0.000000 9 N 9.213677 11.324364 7.629219 0.000000 10 C 1.319479 1.359539 5.757546 10.016322 0.000000 11 C 2.201929 1.320056 5.656272 11.365786 2.088283 12 C 2.433889 3.602149 3.347007 10.005413 3.473434 13 C 3.282262 4.361566 2.971127 10.019771 4.255468 14 C 4.613239 5.856039 2.478040 10.050359 5.709918 15 C 5.706744 6.850642 3.165539 10.352479 6.719647 16 C 4.741016 6.423312 1.301393 8.886039 6.000178 17 C 6.087778 8.068859 2.308039 7.753325 7.405054 18 C 5.291405 7.393442 1.381204 6.860457 6.598343 19 C 8.286430 10.449472 6.488661 1.157800 9.171263 20 C 5.678581 7.904987 2.466499 5.386240 6.910559 21 C 6.593771 8.840116 3.731539 4.830830 7.790140 22 C 7.315496 9.569813 4.876904 3.508051 8.409578 23 C 7.228582 9.448627 5.082839 2.596128 8.229087 24 C 6.403026 8.578157 4.250882 3.509153 7.398354 25 C 5.572308 7.763862 2.869479 4.832730 6.694554 26 C 3.974790 4.258983 4.436166 11.377588 4.571690 27 C 4.318620 4.307260 5.220213 11.593882 4.644878 28 C 5.384457 4.840107 6.568738 12.923468 5.462024 29 C 6.077288 5.305165 7.225931 13.985109 6.143822 30 C 5.838425 5.262088 6.684978 13.814227 6.087939 31 C 4.854492 4.757391 5.348731 12.572547 5.350171 32 H 2.099379 2.151779 6.388405 9.748245 1.080648 33 H 3.230186 2.150226 6.131363 12.296085 3.149486 34 H 3.196854 4.953874 1.989102 8.185394 4.315656 35 H 5.108314 6.105178 3.321278 10.944463 6.143881 36 H 6.963851 8.968233 3.350659 7.705470 8.270231 37 H 6.962582 9.159841 4.068335 5.637024 8.184397 38 H 8.148801 10.386745 5.836379 3.486446 9.215133 39 H 6.656708 8.724454 4.893692 3.488568 7.530283 40 H 5.151506 7.234587 2.520588 5.648860 6.243962 41 H 4.115231 4.381580 4.989543 10.819228 4.448702 42 H 7.014189 6.012397 8.301163 14.995931 6.952478 43 H 6.635109 5.943178 7.431675 14.705215 6.862535 44 H 3.262833 3.973283 4.035728 10.906583 4.128596 45 H 2.517045 4.195413 2.730803 9.136813 3.752602 46 H 5.578990 6.864238 2.969656 9.615355 6.578057 47 H 6.621084 7.852123 3.465554 10.532004 7.696647 48 H 6.030029 6.830248 4.170463 11.310895 6.892783 11 12 13 14 15 11 C 0.000000 12 C 2.526196 0.000000 13 C 3.337454 1.550169 0.000000 14 C 4.755682 2.547984 1.560060 0.000000 15 C 5.826002 3.914211 2.550752 1.534577 0.000000 16 C 5.433957 2.956607 2.519084 1.506594 2.483368 17 C 7.215259 4.762278 4.811543 3.914158 4.678284 18 C 6.676627 4.354645 4.269938 3.670100 4.345206 19 C 10.405541 8.932888 8.939962 8.923900 9.256549 20 C 7.401378 5.332699 5.288854 4.937121 5.476647 21 C 8.389572 6.364570 6.525101 6.143601 6.766525 22 C 9.275350 7.444705 7.595360 7.343213 7.880838 23 C 9.276434 7.635807 7.630928 7.538007 7.919837 24 C 8.393985 6.804150 6.610739 6.600955 6.860480 25 C 7.410627 5.607017 5.353587 5.237971 5.549756 26 C 3.204844 2.506216 1.524008 2.531159 3.007449 27 C 3.585786 3.567370 2.536667 3.624139 3.676927 28 C 4.216067 4.697441 3.806866 4.769542 4.686283 29 C 4.522009 5.053058 4.347782 5.121566 5.140126 30 C 4.220697 4.367318 3.843092 4.414621 4.682512 31 C 3.565548 3.090522 2.553928 3.112108 3.645296 32 H 3.131690 4.459109 5.181264 6.615918 7.564971 33 H 1.081526 2.858230 3.533799 4.812068 5.838699 34 H 4.330570 2.639195 1.931184 2.516925 3.080892 35 H 4.882055 2.764150 2.165461 1.093078 2.160176 36 H 8.138551 5.719199 5.869579 4.950120 5.679310 37 H 8.624981 6.510534 6.806953 6.303864 7.043744 38 H 10.114011 8.304065 8.555247 8.274761 8.862241 39 H 8.648750 7.269437 6.960630 7.081619 7.203286 40 H 6.857548 5.127037 4.641954 4.613487 4.772089 41 H 3.893031 3.818176 2.738816 3.875535 3.820469 42 H 5.345598 6.097971 5.430693 6.173530 6.109571 43 H 4.877125 5.043948 4.688095 5.085036 5.399731 44 H 2.739810 1.091309 2.188555 2.812823 4.236294 45 H 3.312781 1.091497 2.178737 2.764245 4.187534 46 H 5.995623 4.196728 2.768768 2.164384 1.091919 47 H 6.786052 4.711299 3.502286 2.170087 1.092080 48 H 5.787715 4.240022 2.811285 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737536 6.609162 5.702664 0.000000 20 C 3.595657 2.535437 1.474314 4.228441 0.000000 21 C 4.715903 3.024822 2.502025 3.721409 1.400894 22 C 5.973019 4.402659 3.774263 2.455102 2.421011 23 C 6.315638 5.195993 4.264347 1.438329 2.790113 24 C 5.539664 4.938889 3.764965 2.455422 2.420930 25 C 4.155425 3.758397 2.487087 3.722705 1.400266 26 C 3.861097 6.236577 5.760362 10.324597 6.780060 27 C 4.887743 7.254507 6.588927 10.604585 7.422735 28 C 6.137823 8.539375 7.938890 11.952581 8.804187 29 C 6.574855 8.973956 8.562234 12.974739 9.576887 30 C 5.853878 8.177496 7.947014 12.754529 9.093686 31 C 4.505684 6.812038 6.585289 11.493616 7.752667 32 H 6.794397 8.027900 7.129965 8.996482 7.234738 33 H 5.689541 7.596720 7.198248 11.304642 8.074384 34 H 2.498511 4.254637 3.238597 7.131615 3.837382 35 H 2.120639 4.258130 4.328280 9.804373 5.703437 36 H 3.489110 1.079825 2.209506 6.601053 2.936009 37 H 4.817908 2.735744 2.724552 4.588810 2.160535 38 H 6.862118 5.069353 4.649797 2.672808 3.405716 39 H 6.185194 5.879152 4.636419 2.673508 3.405666 40 H 3.775455 4.026343 2.685156 4.598349 2.150295 41 H 4.926459 7.183797 6.342027 9.873602 6.990624 42 H 7.640132 10.040744 9.640468 14.000267 10.650486 43 H 6.487053 8.716785 8.629857 13.627489 9.850510 44 H 3.345116 5.071532 4.942247 9.817371 6.063219 45 H 2.569439 3.921437 3.503305 8.052689 4.427183 46 H 2.756640 4.792211 4.175582 8.556123 5.070431 47 H 2.695590 4.495203 4.396652 9.427654 5.582061 48 H 3.437608 5.711958 5.399997 10.231234 6.522187 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428474 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039683 9.088881 9.052719 7.960470 6.744984 27 C 8.742967 9.662085 9.429797 8.224167 7.130941 28 C 10.124830 11.048115 10.798525 9.574752 8.501757 29 C 10.856404 11.878729 11.758065 10.592774 9.439730 30 C 10.305030 11.424540 11.465030 10.395882 9.157485 31 C 8.941627 10.082119 10.177903 9.157456 7.889955 32 H 8.031647 8.485572 8.196415 7.411279 6.896169 33 H 9.086023 10.059212 10.122989 9.227876 8.162526 34 H 5.161023 6.046569 5.877838 4.761886 3.580793 35 H 6.797575 8.069322 8.395015 7.546218 6.170066 36 H 2.925190 4.245393 5.260721 5.278610 4.282382 37 H 1.084724 2.136002 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156237 3.408799 3.875634 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397181 3.875420 3.392466 2.145666 1.083807 41 H 8.332233 9.136721 8.770691 7.509963 6.517924 42 H 11.935826 12.948623 12.801993 11.617416 10.484489 43 H 11.011466 12.183010 12.309369 11.289520 10.019158 44 H 7.008694 8.169507 8.490038 7.733623 6.498978 45 H 5.361549 6.453518 6.740605 6.028635 4.845858 46 H 6.427419 7.413042 7.282405 6.126813 4.895329 47 H 6.781938 7.935305 8.076644 7.110662 5.798442 48 H 7.826848 8.927765 8.917575 7.806765 6.524790 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540754 5.471657 6.257546 7.030336 7.084569 33 H 3.038492 3.522536 3.890545 3.874910 3.430505 34 H 3.200153 3.616440 5.002470 5.883954 5.639437 35 H 2.741852 4.021308 4.968897 5.020343 4.064572 36 H 7.287538 8.328402 9.606743 10.007802 9.164807 37 H 8.326300 9.168225 10.531885 11.147176 10.472130 38 H 10.062355 10.680504 12.066655 12.865754 12.364945 39 H 8.198424 8.280157 9.582975 10.695573 10.638800 40 H 5.936294 6.206570 7.557997 8.548078 8.358939 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166665 1.083613 44 H 2.743357 3.986073 4.912566 4.963868 4.030674 45 H 3.457080 4.471201 5.688121 6.112648 5.416166 46 H 3.348603 3.696529 4.803851 5.520240 5.293105 47 H 4.008417 4.732351 5.658983 5.992662 5.437897 48 H 2.668316 3.178570 3.940608 4.284069 3.914607 31 32 33 34 35 31 C 0.000000 32 H 6.387100 0.000000 33 H 2.975616 4.164453 0.000000 34 H 4.435081 4.943918 4.908550 0.000000 35 H 2.795155 7.125467 4.727473 3.521261 0.000000 36 H 7.803585 8.848391 8.522524 5.294939 5.201029 37 H 9.090448 8.495897 9.251813 5.689584 6.804095 38 H 11.009075 9.252713 10.899704 7.070243 8.938488 39 H 9.472703 7.448051 9.512833 5.041756 8.089535 40 H 7.147488 6.504960 7.574992 2.790728 5.628696 41 H 3.371744 5.127943 4.106754 3.184373 4.515702 42 H 3.388299 7.790148 4.636835 6.936790 6.027321 43 H 2.134360 7.878972 3.949428 6.557289 4.532511 44 H 2.796473 5.164342 2.700422 3.627728 2.583754 45 H 4.097986 4.600121 3.801250 2.521769 3.093851 46 H 4.290362 7.312743 6.170775 2.632695 3.062786 47 H 4.443585 8.541669 6.760775 3.904554 2.515626 48 H 3.114264 7.776416 5.645528 3.731955 2.484140 36 37 38 39 40 36 H 0.000000 37 H 2.306199 0.000000 38 H 4.709977 2.464870 0.000000 39 H 6.292938 4.959580 4.301172 0.000000 40 H 4.751886 4.297530 4.959421 2.479881 0.000000 41 H 8.260562 8.870264 10.178151 7.461179 5.546026 42 H 11.070015 12.230277 13.939929 11.681361 9.573558 43 H 9.652059 11.092696 13.090081 11.586822 9.265065 44 H 5.958025 7.006953 8.971775 8.262632 6.071625 45 H 4.827674 5.469884 7.274705 6.601297 4.537811 46 H 5.805255 6.863076 8.440586 6.354917 4.010021 47 H 5.388772 6.970725 8.869178 7.527238 5.132100 48 H 6.710793 8.106395 9.919715 8.072571 5.681646 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479966 5.961038 4.502697 0.000000 45 H 4.552116 7.167961 6.064814 1.778415 0.000000 46 H 3.525013 6.483675 6.129873 4.755633 4.375151 47 H 4.897468 6.913626 6.022622 4.918730 4.847411 48 H 3.518082 5.187047 4.626103 4.443803 4.750878 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361369 0.0722602 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9195922688 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000033 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 116. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2036 1039. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 116. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2200 1154. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000039 -0.000003395 -0.000001435 2 9 -0.000001041 -0.000001439 -0.000000331 3 9 0.000001329 0.000003436 0.000001143 4 8 0.000000456 0.000001013 0.000000355 5 7 -0.000001956 0.000000692 0.000001226 6 7 -0.000002562 0.000001728 0.000001377 7 7 -0.000003098 0.000002578 0.000001868 8 7 0.000000721 -0.000001005 -0.000000913 9 7 0.000001244 0.000001200 0.000000159 10 6 -0.000003135 0.000002375 0.000002294 11 6 -0.000002891 0.000001422 0.000001495 12 6 -0.000001576 -0.000000061 0.000000454 13 6 0.000000061 -0.000000069 -0.000000040 14 6 0.000000488 -0.000001271 -0.000000773 15 6 0.000002163 -0.000000909 -0.000001145 16 6 0.000000556 -0.000001733 -0.000000889 17 6 -0.000000003 -0.000002976 -0.000001377 18 6 0.000000330 -0.000001765 -0.000000949 19 6 0.000001101 0.000000680 0.000000046 20 6 0.000000596 -0.000001136 -0.000000761 21 6 0.000000019 -0.000001807 -0.000000558 22 6 0.000000034 -0.000001146 -0.000000535 23 6 0.000000949 0.000000076 -0.000000347 24 6 0.000001528 0.000000753 -0.000000172 25 6 0.000001420 0.000000115 -0.000000425 26 6 0.000000079 0.000000573 0.000000178 27 6 0.000000511 0.000001827 0.000000695 28 6 0.000000954 0.000002150 0.000000679 29 6 0.000000157 0.000001514 0.000000623 30 6 -0.000000430 0.000000268 0.000000251 31 6 -0.000000263 -0.000000336 0.000000054 32 1 -0.000003173 0.000003326 0.000002488 33 1 -0.000002855 0.000000987 0.000001296 34 1 0.000000583 0.000000666 0.000000084 35 1 0.000000223 -0.000001994 -0.000000925 36 1 -0.000000105 -0.000003834 -0.000001705 37 1 -0.000000508 -0.000002794 -0.000001080 38 1 -0.000000225 -0.000001701 -0.000000692 39 1 0.000001994 0.000001732 0.000000128 40 1 0.000001703 0.000000638 -0.000000246 41 1 0.000001085 0.000002379 0.000000729 42 1 0.000000364 0.000001889 0.000000693 43 1 -0.000000746 -0.000000378 0.000000046 44 1 -0.000002035 -0.000001041 0.000000277 45 1 -0.000001712 -0.000000689 0.000000159 46 1 0.000002628 -0.000000182 -0.000000887 47 1 0.000002692 -0.000001759 -0.000001635 48 1 0.000002307 -0.000000600 -0.000000978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003834 RMS 0.000001447 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 0.000000096 Search for a local minimum. Step number 51 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 51 DE= 2.41D-11 DEPred=-2.10D-12 R=-1.15D+01 Trust test=-1.15D+01 RLast= 7.20D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00116 0.00186 0.00299 0.00331 0.00638 Eigenvalues --- 0.00917 0.00992 0.01256 0.01395 0.01630 Eigenvalues --- 0.01689 0.01808 0.01889 0.02097 0.02102 Eigenvalues --- 0.02151 0.02160 0.02188 0.02195 0.02203 Eigenvalues --- 0.02208 0.02212 0.02221 0.02233 0.02238 Eigenvalues --- 0.02265 0.02271 0.02283 0.02292 0.02420 Eigenvalues --- 0.02461 0.02492 0.02962 0.03771 0.04580 Eigenvalues --- 0.04827 0.05150 0.05430 0.05523 0.05630 Eigenvalues --- 0.05666 0.06029 0.06643 0.06891 0.07498 Eigenvalues --- 0.07786 0.08392 0.08682 0.09495 0.12733 Eigenvalues --- 0.15247 0.15462 0.15937 0.15959 0.15982 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16014 Eigenvalues --- 0.16027 0.16050 0.16197 0.17249 0.17449 Eigenvalues --- 0.18864 0.19935 0.21565 0.22016 0.22119 Eigenvalues --- 0.22705 0.22922 0.23322 0.23665 0.24075 Eigenvalues --- 0.24513 0.24637 0.24898 0.24941 0.24986 Eigenvalues --- 0.25056 0.25401 0.25905 0.26201 0.27267 Eigenvalues --- 0.28483 0.29402 0.29661 0.30651 0.31170 Eigenvalues --- 0.33052 0.33403 0.34248 0.34555 0.34600 Eigenvalues --- 0.34722 0.34857 0.34986 0.35386 0.35452 Eigenvalues --- 0.35494 0.35523 0.35547 0.35585 0.35612 Eigenvalues --- 0.35689 0.35811 0.36089 0.36146 0.37701 Eigenvalues --- 0.38747 0.39365 0.40357 0.42335 0.42561 Eigenvalues --- 0.43143 0.43797 0.45828 0.46162 0.46553 Eigenvalues --- 0.46825 0.46982 0.47272 0.47510 0.47739 Eigenvalues --- 0.48061 0.49454 0.50447 0.51705 0.52242 Eigenvalues --- 0.53130 0.53678 0.54179 0.56345 0.60181 Eigenvalues --- 0.64966 0.68010 1.30727 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-2.27339561D-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: 0.12462 0.87538 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 3.27811 0.00000 0.00000 0.00000 0.00000 3.27811 R2 3.24509 -0.00000 -0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 0.00000 -0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 -0.00000 -0.00000 0.00000 -0.00000 2.53827 R5 2.65472 -0.00000 -0.00000 0.00000 -0.00000 2.65472 R6 1.84069 -0.00000 0.00000 0.00000 0.00000 1.84069 R7 2.54744 -0.00000 -0.00000 0.00000 -0.00000 2.54744 R8 2.54279 0.00000 0.00000 -0.00000 0.00000 2.54279 R9 2.73856 -0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 -0.00000 -0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R12 2.49454 0.00000 -0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 -0.00000 -0.00000 -0.00000 -0.00000 2.45928 R14 2.61010 0.00000 0.00000 0.00000 0.00000 2.61010 R15 2.18792 0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 0.00000 -0.00000 0.00000 -0.00000 2.04213 R17 2.04379 0.00000 0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 0.00000 0.00000 0.00000 0.00000 2.92940 R19 2.06227 -0.00000 -0.00000 -0.00000 -0.00000 2.06227 R20 2.06263 -0.00000 -0.00000 -0.00000 -0.00000 2.06263 R21 2.94809 0.00000 0.00000 -0.00000 0.00000 2.94809 R22 2.87996 -0.00000 -0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 -0.00000 -0.00000 0.00000 0.00000 2.89993 R24 2.84705 -0.00000 -0.00000 0.00000 0.00000 2.84705 R25 2.06562 -0.00000 -0.00000 0.00000 -0.00000 2.06562 R26 2.06343 0.00000 0.00000 -0.00000 0.00000 2.06343 R27 2.06373 -0.00000 -0.00000 0.00000 -0.00000 2.06373 R28 2.06416 -0.00000 -0.00000 -0.00000 -0.00000 2.06416 R29 2.58320 0.00000 0.00000 -0.00000 0.00000 2.58320 R30 2.04057 0.00000 -0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 0.00000 0.00000 0.00000 0.00000 2.78605 R32 2.71805 0.00000 -0.00000 -0.00000 -0.00000 2.71805 R33 2.64731 0.00000 0.00000 0.00000 0.00000 2.64731 R34 2.64612 0.00000 0.00000 -0.00000 0.00000 2.64612 R35 2.61895 -0.00000 -0.00000 -0.00000 -0.00000 2.61895 R36 2.04983 -0.00000 -0.00000 0.00000 -0.00000 2.04983 R37 2.64540 0.00000 0.00000 -0.00000 0.00000 2.64540 R38 2.04852 0.00000 0.00000 -0.00000 -0.00000 2.04852 R39 2.64358 0.00000 -0.00000 -0.00000 -0.00000 2.64358 R40 2.62105 -0.00000 0.00000 0.00000 0.00000 2.62105 R41 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 -0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63477 -0.00000 0.00000 -0.00000 -0.00000 2.63477 R44 2.63587 -0.00000 -0.00000 -0.00000 -0.00000 2.63587 R45 2.62003 0.00000 0.00000 -0.00000 0.00000 2.62003 R46 2.04525 0.00000 0.00000 -0.00000 0.00000 2.04525 R47 2.61831 0.00000 0.00000 -0.00000 0.00000 2.61831 R48 2.62919 0.00000 -0.00000 -0.00000 -0.00000 2.62919 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61669 -0.00000 0.00000 0.00000 0.00000 2.61670 R51 2.04773 0.00000 -0.00000 0.00000 -0.00000 2.04773 A1 1.56220 0.00000 -0.00000 0.00000 -0.00000 1.56220 A2 1.87019 0.00000 0.00000 -0.00000 -0.00000 1.87019 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11010 -0.00000 -0.00000 -0.00000 -0.00000 2.11010 A5 2.25696 0.00000 0.00000 0.00000 0.00000 2.25696 A6 1.79034 0.00000 -0.00000 -0.00000 -0.00000 1.79034 A7 1.78701 -0.00000 -0.00000 -0.00000 -0.00000 1.78701 A8 1.95473 -0.00000 0.00000 0.00000 0.00000 1.95473 A9 2.00678 0.00000 0.00000 0.00000 0.00000 2.00678 A10 2.12408 -0.00000 -0.00000 -0.00000 -0.00000 2.12408 A11 2.15231 -0.00000 -0.00000 -0.00000 -0.00000 2.15231 A12 1.92665 -0.00000 -0.00000 -0.00000 -0.00000 1.92665 A13 2.14307 0.00000 -0.00000 -0.00000 -0.00000 2.14307 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94488 -0.00000 -0.00000 -0.00000 -0.00000 1.94488 A16 1.90357 0.00000 0.00000 -0.00000 0.00000 1.90357 A17 1.85871 0.00000 -0.00000 -0.00000 -0.00000 1.85871 A18 1.93203 0.00000 0.00000 0.00000 0.00000 1.93203 A19 1.91832 0.00000 -0.00000 0.00000 -0.00000 1.91832 A20 1.90455 -0.00000 -0.00000 0.00000 -0.00000 1.90455 A21 1.91323 -0.00000 -0.00000 0.00000 -0.00000 1.91323 A22 1.93146 -0.00000 0.00000 -0.00000 0.00000 1.93146 A23 1.86668 0.00000 0.00000 -0.00000 -0.00000 1.86668 A24 1.92012 0.00000 0.00000 0.00000 0.00000 1.92012 A25 1.90626 -0.00000 0.00000 -0.00000 -0.00000 1.90626 A26 1.92525 -0.00000 -0.00000 -0.00000 -0.00000 1.92525 A27 1.93770 -0.00000 -0.00000 0.00000 -0.00000 1.93770 A28 1.92767 0.00000 -0.00000 0.00000 0.00000 1.92767 A29 1.88702 0.00000 0.00000 -0.00000 0.00000 1.88702 A30 1.91087 -0.00000 0.00000 -0.00000 0.00000 1.91087 A31 1.91011 0.00000 0.00000 -0.00000 -0.00000 1.91011 A32 1.88964 0.00000 0.00000 -0.00000 -0.00000 1.88964 A33 1.91705 0.00000 0.00000 -0.00000 0.00000 1.91705 A34 1.92474 -0.00000 -0.00000 0.00000 -0.00000 1.92474 A35 1.92856 -0.00000 -0.00000 -0.00000 -0.00000 1.92856 A36 1.90015 0.00000 -0.00000 0.00000 -0.00000 1.90015 A37 1.89871 0.00000 0.00000 0.00000 0.00000 1.89871 A38 1.89408 0.00000 0.00000 -0.00000 -0.00000 1.89408 A39 1.98777 0.00000 0.00000 -0.00000 -0.00000 1.98777 A40 2.13580 0.00000 0.00000 -0.00000 -0.00000 2.13580 A41 2.15943 -0.00000 -0.00000 0.00000 0.00000 2.15943 A42 1.92602 -0.00000 0.00000 0.00000 0.00000 1.92602 A43 2.11004 0.00000 -0.00000 -0.00000 -0.00000 2.11004 A44 2.24687 0.00000 0.00000 0.00000 0.00000 2.24687 A45 1.99397 0.00000 -0.00000 -0.00000 -0.00000 1.99397 A46 2.08477 -0.00000 -0.00000 0.00000 -0.00000 2.08477 A47 2.20435 0.00000 0.00000 0.00000 0.00000 2.20435 A48 2.11087 0.00000 0.00000 -0.00000 -0.00000 2.11087 A49 2.09071 -0.00000 0.00000 0.00000 0.00000 2.09072 A50 2.08160 0.00000 -0.00000 -0.00000 -0.00000 2.08159 A51 2.10532 -0.00000 0.00000 0.00000 0.00000 2.10532 A52 2.09789 0.00000 0.00000 -0.00000 0.00000 2.09789 A53 2.07982 0.00000 -0.00000 -0.00000 -0.00000 2.07982 A54 2.08665 -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 0.000148 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-5.065888D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963046 7.943669 6.660946 2 9 0 -2.017630 10.800370 2.891125 3 9 0 2.343933 9.541033 -0.062673 4 8 0 1.107471 8.410678 4.434446 5 7 0 1.136143 11.165384 5.059627 6 7 0 2.178843 10.894605 5.869988 7 7 0 2.712403 12.542395 4.419268 8 7 0 -0.481839 7.355694 6.489844 9 7 0 3.710789 4.229997 12.044741 10 6 0 3.096918 11.744539 5.450733 11 6 0 1.473335 12.143696 4.199503 12 6 0 -0.086400 10.390980 5.135924 13 6 0 -0.045355 9.171870 4.179309 14 6 0 -1.329321 8.305114 4.363566 15 6 0 -1.300531 7.076316 3.444788 16 6 0 -1.461613 7.858346 5.796298 17 6 0 -2.194838 7.254287 8.033344 18 6 0 -0.875556 7.013310 7.768705 19 6 0 2.937356 4.702959 11.324596 20 6 0 0.107872 6.426483 8.697201 21 6 0 -0.142390 6.376791 10.074664 22 6 0 0.779890 5.809661 10.939793 23 6 0 1.975700 5.289827 10.430397 24 6 0 2.242069 5.342101 9.058063 25 6 0 1.310285 5.908308 8.200768 26 6 0 0.057529 9.665801 2.741239 27 6 0 1.171735 9.358331 1.961517 28 6 0 1.260272 9.850200 0.668264 29 6 0 0.278757 10.647971 0.102633 30 6 0 -0.837668 10.960968 0.871633 31 6 0 -0.925920 10.468048 2.162610 32 1 0 4.074865 11.795196 5.907738 33 1 0 0.791944 12.527170 3.452273 34 1 0 0.984175 7.984368 5.301530 35 1 0 -2.195667 8.924073 4.116268 36 1 0 -2.751490 7.048896 8.935549 37 1 0 -1.056073 6.799235 10.478830 38 1 0 0.585247 5.774263 12.005619 39 1 0 3.171130 4.938409 8.671756 40 1 0 1.505859 5.946582 7.135440 41 1 0 1.964095 8.743473 2.368315 42 1 0 0.391094 11.011741 -0.911547 43 1 0 -1.638647 11.580993 0.486644 44 1 0 -0.933322 11.037683 4.900442 45 1 0 -0.173310 10.049988 6.169141 46 1 0 -0.411205 6.478187 3.653666 47 1 0 -2.187141 6.460166 3.608857 48 1 0 -1.280106 7.382854 2.396577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823494 0.000000 3 F 8.713360 5.416095 0.000000 4 O 4.663100 4.225958 4.799022 0.000000 5 N 5.454083 3.844726 5.507742 2.824903 0.000000 6 N 5.981025 5.147125 6.087353 3.062436 1.348047 7 N 7.640950 5.267171 5.406638 4.432508 2.188793 8 N 2.555657 5.212986 7.462987 2.804204 4.379170 9 N 9.344340 12.640145 13.291534 9.064875 10.174489 10 C 7.254956 5.796693 5.984987 4.013150 2.081591 11 C 6.586380 3.962728 5.069313 3.758255 1.345588 12 C 4.073097 2.989377 5.801235 2.416401 1.449184 13 C 4.022427 2.863792 4.882559 1.404818 2.478910 14 C 2.842122 2.977944 5.883186 2.440107 3.839812 15 C 3.722892 3.832669 5.626653 2.925477 5.026486 16 C 1.734703 4.171893 7.186178 2.959714 4.269370 17 C 1.717227 6.248881 9.559034 5.019417 5.935917 18 C 2.539747 6.279884 8.836570 4.123387 5.350305 19 C 8.189419 11.526220 12.386646 8.035536 9.179170 20 C 3.984813 7.573584 9.562206 4.807006 6.061887 21 C 4.697306 8.642211 10.906870 6.124615 7.050948 22 C 6.072240 9.874935 11.722782 7.013711 7.961598 23 C 6.755950 10.156446 11.327527 6.815054 8.004511 24 C 6.293454 9.271940 10.041376 5.664037 7.149909 25 C 4.977460 7.949817 9.085680 4.526386 6.126495 26 C 5.239629 2.369810 3.620101 2.354710 2.964301 27 C 6.417345 3.621561 2.346224 2.649067 3.586780 28 C 7.575190 4.072907 1.343195 4.034811 4.585759 29 C 7.799615 3.615565 2.348954 4.945386 5.057135 30 C 6.865673 2.344451 3.607177 4.793869 4.634329 31 C 5.545935 1.353885 4.062410 3.678136 3.623684 32 H 8.058150 6.870818 6.612351 4.736136 3.122826 33 H 6.738250 3.345211 4.866264 4.243787 2.134601 34 H 4.174952 4.769775 5.748636 0.974052 3.193818 35 H 2.832922 2.247924 6.200980 3.357905 4.124847 36 H 2.453405 7.151725 10.636826 6.083252 6.861628 37 H 4.418429 8.631740 11.410555 6.619082 7.296357 38 H 6.772166 10.728966 12.764215 8.034056 8.809908 39 H 7.120609 9.731470 9.907505 5.854070 7.480901 40 H 4.917786 7.347683 8.089207 3.677751 5.628640 41 H 6.583546 4.512016 2.586519 2.261295 3.714071 42 H 8.832099 4.506323 2.587885 5.988185 6.019437 43 H 7.287398 2.556273 4.508229 5.759966 5.365106 44 H 4.097814 2.295516 6.132933 3.359039 2.079503 45 H 3.530026 3.835359 6.740255 2.708672 2.046899 46 H 4.207524 4.673685 5.548242 2.578860 5.132332 47 H 3.481100 4.402414 6.595643 3.916703 5.940373 48 H 4.618619 3.530996 4.882550 3.303007 5.218968 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470720 6.433687 0.000000 9 N 9.213655 11.324336 7.629219 0.000000 10 C 1.319479 1.359539 5.757535 10.016293 0.000000 11 C 2.201929 1.320056 5.656265 11.365764 2.088283 12 C 2.433889 3.602149 3.347004 10.005404 3.473433 13 C 3.282265 4.361565 2.971125 10.019768 4.255470 14 C 4.613240 5.856038 2.478041 10.050361 5.709918 15 C 5.706747 6.850640 3.165545 10.352490 6.719648 16 C 4.741014 6.423312 1.301393 8.886040 6.000176 17 C 6.087783 8.068869 2.308038 7.753326 7.405060 18 C 5.291402 7.393441 1.381205 6.860457 6.598339 19 C 8.286409 10.449446 6.488661 1.157800 9.171236 20 C 5.678571 7.904978 2.466499 5.386240 6.910548 21 C 6.593790 8.840137 3.731542 4.830830 7.790158 22 C 7.315508 9.569826 4.876907 3.508051 8.409588 23 C 7.228564 9.448606 5.082840 2.596128 8.229064 24 C 6.402978 8.578104 4.250880 3.509153 7.398298 25 C 5.572260 7.763813 2.869476 4.832730 6.694501 26 C 3.974796 4.258983 4.436164 11.377584 4.571696 27 C 4.318628 4.307257 5.220212 11.593878 4.644884 28 C 5.384467 4.840106 6.568737 12.923465 5.462033 29 C 6.077297 5.305168 7.225930 13.985105 6.143831 30 C 5.838433 5.262094 6.684977 13.814224 6.087948 31 C 4.854498 4.757395 5.348730 12.572544 5.350178 32 H 2.099379 2.151779 6.388394 9.748210 1.080648 33 H 3.230186 2.150226 6.131356 12.296066 3.149486 34 H 3.196851 4.953864 1.989100 8.185391 4.315649 35 H 5.108313 6.105179 3.321277 10.944462 6.143882 36 H 6.963859 8.968247 3.350659 7.705473 8.270241 37 H 6.962626 9.159890 4.068341 5.637023 8.184443 38 H 8.148829 10.386776 5.836383 3.486446 9.215162 39 H 6.656637 8.724374 4.893689 3.488568 7.530200 40 H 5.151428 7.234507 2.520582 5.648859 6.243878 41 H 4.115240 4.381573 4.989542 10.819225 4.448707 42 H 7.014199 6.012401 8.301162 14.995927 6.952488 43 H 6.635115 5.943186 7.431674 14.705211 6.862544 44 H 3.262831 3.973286 4.035726 10.906575 4.128596 45 H 2.517041 4.195413 2.730798 9.136804 3.752599 46 H 5.578995 6.864233 2.969666 9.615370 6.578058 47 H 6.621086 7.852121 3.465561 10.532016 7.696648 48 H 6.030034 6.830247 4.170469 11.310907 6.892786 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337450 1.550170 0.000000 14 C 4.755681 2.547985 1.560060 0.000000 15 C 5.825999 3.914211 2.550752 1.534577 0.000000 16 C 5.433958 2.956609 2.519084 1.506594 2.483369 17 C 7.215272 4.762289 4.811547 3.914158 4.678280 18 C 6.676628 4.354648 4.269939 3.670101 4.345208 19 C 10.405522 8.932880 8.939958 8.923901 9.256559 20 C 7.401372 5.332698 5.288854 4.937123 5.476653 21 C 8.389593 6.364589 6.525112 6.143605 6.766526 22 C 9.275364 7.444719 7.595368 7.343216 7.880842 23 C 9.276418 7.635801 7.630925 7.538008 7.919846 24 C 8.393942 6.804126 6.610725 6.600954 6.860494 25 C 7.410585 5.606991 5.353571 5.237969 5.549770 26 C 3.204841 2.506216 1.524008 2.531159 3.007447 27 C 3.585778 3.567370 2.536667 3.624139 3.676926 28 C 4.216060 4.697441 3.806866 4.769542 4.686281 29 C 4.522007 5.053058 4.347782 5.121566 5.140123 30 C 4.220699 4.367318 3.843092 4.414620 4.682509 31 C 3.565550 3.090522 2.553928 3.112108 3.645292 32 H 3.131690 4.459108 5.181266 6.615918 7.564974 33 H 1.081526 2.858230 3.533792 4.812066 5.838691 34 H 4.330560 2.639193 1.931184 2.516927 3.080897 35 H 4.882056 2.764149 2.165461 1.093078 2.160176 36 H 8.138567 5.719212 5.869583 4.950120 5.679304 37 H 8.625028 6.510571 6.806975 6.303872 7.043741 38 H 10.114041 8.304089 8.555262 8.274766 8.862241 39 H 8.648683 7.269398 6.960607 7.081615 7.203304 40 H 6.857479 5.126990 4.641924 4.613482 4.772110 41 H 3.893021 3.818176 2.738816 3.875535 3.820469 42 H 5.345596 6.097971 5.430693 6.173530 6.109568 43 H 4.877129 5.043948 4.688095 5.085036 5.399727 44 H 2.739813 1.091309 2.188556 2.812825 4.236296 45 H 3.312782 1.091497 2.178737 2.764245 4.187535 46 H 5.995617 4.196729 2.768768 2.164384 1.091919 47 H 6.786049 4.711300 3.502286 2.170086 1.092080 48 H 5.787710 4.240021 2.811285 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737537 6.609163 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715906 3.024819 2.502026 3.721409 1.400894 22 C 5.973021 4.402658 3.774264 2.455102 2.421011 23 C 6.315638 5.195994 4.264347 1.438328 2.790114 24 C 5.539663 4.938892 3.764966 2.455422 2.420930 25 C 4.155423 3.758401 2.487088 3.722705 1.400266 26 C 3.861097 6.236580 5.760363 10.324593 6.780059 27 C 4.887743 7.254509 6.588928 10.604582 7.422734 28 C 6.137823 8.539376 7.938890 11.952578 8.804186 29 C 6.574855 8.973959 8.562235 12.974736 9.576887 30 C 5.853879 8.177499 7.947015 12.754526 9.093686 31 C 4.505685 6.812043 6.585291 11.493613 7.752667 32 H 6.794395 8.027904 7.129959 8.996450 7.234723 33 H 5.689542 7.596734 7.198250 11.304625 8.074380 34 H 2.498511 4.254639 3.238597 7.131612 3.837381 35 H 2.120639 4.258129 4.328280 9.804372 5.703437 36 H 3.489110 1.079825 2.209507 6.601056 2.936011 37 H 4.817913 2.735738 2.724553 4.588809 2.160536 38 H 6.862120 5.069350 4.649797 2.672808 3.405717 39 H 6.185192 5.879156 4.636419 2.673509 3.405666 40 H 3.775452 4.026349 2.685158 4.598349 2.150295 41 H 4.926459 7.183798 6.342026 9.873599 6.990622 42 H 7.640132 10.040746 9.640469 14.000264 10.650486 43 H 6.487054 8.716789 8.629859 13.627486 9.850511 44 H 3.345121 5.071546 4.942252 9.817364 6.063220 45 H 2.569441 3.921450 3.503309 8.052682 4.427182 46 H 2.756641 4.792207 4.175587 8.556136 5.070440 47 H 2.695589 4.495194 4.396654 9.427666 5.582066 48 H 3.437608 5.711953 5.399999 10.231244 6.522193 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428474 1.398923 0.000000 25 C 2.416862 2.791649 2.407601 1.387000 0.000000 26 C 8.039694 9.088890 9.052717 7.960457 6.744969 27 C 8.742978 9.662093 9.429794 8.224153 7.130926 28 C 10.124840 11.048124 10.798522 9.574738 8.501743 29 C 10.856414 11.878738 11.758062 10.592761 9.439716 30 C 10.305041 11.424548 11.465027 10.395869 9.157472 31 C 8.941638 10.082127 10.177901 9.157443 7.889942 32 H 8.031664 8.485581 8.196388 7.411217 6.896111 33 H 9.086044 10.059226 10.122975 9.227837 8.162488 34 H 5.161033 6.046577 5.877836 4.761871 3.580776 35 H 6.797578 8.069324 8.395014 7.546215 6.170062 36 H 2.925185 4.245390 5.260724 5.278616 4.282389 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875633 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332243 9.136730 8.770688 7.509949 6.517909 42 H 11.935837 12.948632 12.801991 11.617403 10.484475 43 H 11.011478 12.183018 12.309367 11.289507 10.019145 44 H 7.008713 8.169521 8.490033 7.733601 6.498955 45 H 5.361571 6.453533 6.740599 6.028609 4.845830 46 H 6.427422 7.413048 7.282417 6.126832 4.895347 47 H 6.781933 7.935304 8.076655 7.110684 5.798464 48 H 7.826850 8.927769 8.917584 7.806779 6.524803 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540761 5.471667 6.257558 7.030349 7.084580 33 H 3.038481 3.522519 3.890527 3.874898 3.430500 34 H 3.200153 3.616440 5.002470 5.883954 5.639437 35 H 2.741853 4.021310 4.968899 5.020345 4.064574 36 H 7.287542 8.328404 9.606745 10.007804 9.164812 37 H 8.326321 9.168245 10.531906 11.147197 10.472151 38 H 10.062370 10.680519 12.066670 12.865769 12.364960 39 H 8.198401 8.280133 9.582951 10.695550 10.638778 40 H 5.936266 6.206541 7.557971 8.548053 8.358916 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874755 3.381178 2.166664 1.083613 44 H 2.743357 3.986072 4.912566 4.963867 4.030675 45 H 3.457080 4.471201 5.688121 6.112648 5.416165 46 H 3.348599 3.696525 4.803846 5.520234 5.293100 47 H 4.008416 4.732350 5.658982 5.992660 5.437894 48 H 2.668315 3.178570 3.940607 4.284066 3.914601 31 32 33 34 35 31 C 0.000000 32 H 6.387108 0.000000 33 H 2.975613 4.164453 0.000000 34 H 4.435081 4.943912 4.908539 0.000000 35 H 2.795156 7.125468 4.727475 3.521262 0.000000 36 H 7.803590 8.848397 8.522543 5.294941 5.201029 37 H 9.090469 8.495942 9.251860 5.689604 6.804102 38 H 11.009090 9.252741 10.899734 7.070256 8.938491 39 H 9.472682 7.447957 9.512772 5.041732 8.089530 40 H 7.147464 6.504870 7.574929 2.790691 5.628690 41 H 3.371744 5.127951 4.106735 3.184373 4.515703 42 H 3.388299 7.790162 4.636823 6.936790 6.027323 43 H 2.134360 7.878983 3.949428 6.557289 4.532513 44 H 2.796473 5.164341 2.700427 3.627727 2.583755 45 H 4.097985 4.600117 3.801252 2.521766 3.093849 46 H 4.290357 7.312746 6.170764 2.632703 3.062786 47 H 4.443583 8.541670 6.760770 3.904559 2.515626 48 H 3.114259 7.776422 5.645518 3.731962 2.484139 36 37 38 39 40 36 H 0.000000 37 H 2.306184 0.000000 38 H 4.709971 2.464869 0.000000 39 H 6.292946 4.959580 4.301173 0.000000 40 H 4.751896 4.297530 4.959421 2.479880 0.000000 41 H 8.260563 8.870283 10.178165 7.461154 5.545995 42 H 11.070017 12.230298 13.939944 11.681338 9.573533 43 H 9.652064 11.092718 13.090096 11.586801 9.265042 44 H 5.958041 7.006991 8.971799 8.262596 6.071585 45 H 4.827689 5.469925 7.274730 6.601258 4.537762 46 H 5.805250 6.863074 8.440589 6.354940 4.010049 47 H 5.388761 6.970711 8.869172 7.527268 5.132135 48 H 6.710787 8.106394 9.919717 8.072589 5.681664 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479966 5.961038 4.502698 0.000000 45 H 4.552116 7.167961 6.064814 1.778415 0.000000 46 H 3.525010 6.483669 6.129868 4.755635 4.375153 47 H 4.897468 6.913623 6.022619 4.918732 4.847411 48 H 3.518084 5.187043 4.626097 4.443802 4.750878 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775862 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361368 0.0722603 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9197005733 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000012 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 980. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2365 53. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1656. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2922 2748. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000101 -0.000003428 -0.000001550 2 9 -0.000001042 -0.000001402 -0.000000297 3 9 0.000001310 0.000003446 0.000001134 4 8 0.000000512 0.000000969 0.000000350 5 7 -0.000002441 0.000000865 0.000001077 6 7 -0.000002268 0.000001643 0.000001438 7 7 -0.000003351 0.000002462 0.000002224 8 7 0.000000712 -0.000001041 -0.000000693 9 7 0.000001173 0.000001230 0.000000109 10 6 -0.000002818 0.000002507 0.000002034 11 6 -0.000002804 0.000001373 0.000001504 12 6 -0.000001479 -0.000000337 0.000000317 13 6 -0.000000111 0.000000039 0.000000113 14 6 0.000000783 -0.000001171 -0.000000708 15 6 0.000002122 -0.000000920 -0.000001062 16 6 0.000000327 -0.000001732 -0.000000908 17 6 0.000000078 -0.000003017 -0.000001352 18 6 0.000000420 -0.000001801 -0.000000976 19 6 0.000001208 0.000000657 0.000000116 20 6 0.000000573 -0.000001127 -0.000000674 21 6 0.000000067 -0.000001756 -0.000000836 22 6 0.000000151 -0.000001121 -0.000000619 23 6 0.000000905 0.000000070 -0.000000254 24 6 0.000001361 0.000000775 -0.000000242 25 6 0.000001320 0.000000076 -0.000000345 26 6 0.000000108 0.000000514 0.000000134 27 6 0.000000689 0.000001743 0.000000603 28 6 0.000000774 0.000002211 0.000000729 29 6 0.000000292 0.000001504 0.000000558 30 6 -0.000000332 0.000000227 0.000000250 31 6 -0.000000437 -0.000000224 -0.000000001 32 1 -0.000003178 0.000003310 0.000002496 33 1 -0.000002828 0.000001026 0.000001335 34 1 0.000000531 0.000000674 0.000000058 35 1 0.000000190 -0.000001937 -0.000000958 36 1 -0.000000077 -0.000003857 -0.000001696 37 1 -0.000000497 -0.000002710 -0.000001065 38 1 -0.000000178 -0.000001654 -0.000000659 39 1 0.000001992 0.000001668 0.000000147 40 1 0.000001671 0.000000590 -0.000000259 41 1 0.000001060 0.000002403 0.000000745 42 1 0.000000359 0.000001878 0.000000745 43 1 -0.000000767 -0.000000379 0.000000072 44 1 -0.000002095 -0.000000997 0.000000167 45 1 -0.000001730 -0.000000686 0.000000251 46 1 0.000002642 -0.000000159 -0.000000899 47 1 0.000002671 -0.000001788 -0.000001636 48 1 0.000002332 -0.000000618 -0.000001017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003857 RMS 0.000001443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000124 RMS 0.000000028 Search for a local minimum. Step number 52 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 52 DE= -3.09D-11 DEPred=-5.07D-11 R= 6.10D-01 Trust test= 6.10D-01 RLast= 6.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00132 0.00283 0.00303 0.00335 0.00676 Eigenvalues --- 0.00868 0.00991 0.01270 0.01358 0.01640 Eigenvalues --- 0.01707 0.01807 0.01890 0.02092 0.02101 Eigenvalues --- 0.02151 0.02160 0.02192 0.02196 0.02200 Eigenvalues --- 0.02208 0.02212 0.02222 0.02233 0.02241 Eigenvalues --- 0.02257 0.02270 0.02274 0.02290 0.02411 Eigenvalues --- 0.02459 0.02488 0.02938 0.03691 0.04565 Eigenvalues --- 0.04687 0.05144 0.05406 0.05523 0.05569 Eigenvalues --- 0.05664 0.05992 0.06631 0.06868 0.07334 Eigenvalues --- 0.07762 0.08446 0.08592 0.09442 0.12507 Eigenvalues --- 0.14777 0.15531 0.15889 0.15948 0.15984 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16009 Eigenvalues --- 0.16019 0.16053 0.16148 0.17051 0.17430 Eigenvalues --- 0.18877 0.19109 0.21449 0.21827 0.22035 Eigenvalues --- 0.22708 0.22942 0.23308 0.23639 0.24052 Eigenvalues --- 0.24550 0.24659 0.24860 0.24923 0.24989 Eigenvalues --- 0.25105 0.25369 0.25760 0.25954 0.27399 Eigenvalues --- 0.28414 0.29454 0.29575 0.30630 0.31434 Eigenvalues --- 0.33162 0.34004 0.34287 0.34528 0.34616 Eigenvalues --- 0.34675 0.34840 0.34958 0.35378 0.35435 Eigenvalues --- 0.35491 0.35516 0.35543 0.35574 0.35600 Eigenvalues --- 0.35691 0.35797 0.36092 0.36245 0.37713 Eigenvalues --- 0.38375 0.38791 0.40173 0.42313 0.42551 Eigenvalues --- 0.43154 0.43721 0.45831 0.46006 0.46590 Eigenvalues --- 0.46856 0.47023 0.47094 0.47415 0.47718 Eigenvalues --- 0.48049 0.49229 0.50388 0.51819 0.52327 Eigenvalues --- 0.53074 0.53707 0.54114 0.56259 0.59948 Eigenvalues --- 0.64806 0.67081 1.30221 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-8.17914550D-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= 1.32187596D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000763 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 -0.00000 0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 -0.00000 0.00000 0.00000 0.00000 3.24509 R3 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R4 2.53827 -0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 -0.00000 0.00000 0.00000 0.00000 2.65472 R6 1.84069 -0.00000 0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 0.00000 0.00000 0.00000 0.00000 2.54744 R8 2.54279 -0.00000 0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 -0.00000 0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R11 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 -0.00000 0.00000 0.00000 0.00000 2.45928 R14 2.61010 -0.00000 0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 -0.00000 0.00000 -0.00000 -0.00000 2.18792 R16 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R17 2.04379 0.00000 0.00000 0.00000 0.00000 2.04379 R18 2.92940 -0.00000 0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.94809 -0.00000 0.00000 -0.00000 -0.00000 2.94808 R22 2.87996 0.00000 0.00000 0.00000 0.00000 2.87996 R23 2.89993 0.00000 0.00000 0.00000 0.00000 2.89993 R24 2.84705 -0.00000 0.00000 0.00000 0.00000 2.84705 R25 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 R26 2.06343 0.00000 0.00000 0.00000 0.00000 2.06343 R27 2.06373 -0.00000 0.00000 0.00000 0.00000 2.06373 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58320 0.00000 0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R31 2.78605 -0.00000 0.00000 -0.00000 -0.00000 2.78605 R32 2.71805 0.00000 0.00000 0.00000 0.00000 2.71805 R33 2.64731 -0.00000 0.00000 -0.00000 -0.00000 2.64731 R34 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R35 2.61895 -0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R37 2.64540 0.00000 0.00000 -0.00000 -0.00000 2.64540 R38 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R39 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R40 2.62105 -0.00000 0.00000 -0.00000 -0.00000 2.62105 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63477 -0.00000 0.00000 -0.00000 -0.00000 2.63477 R44 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R45 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R46 2.04525 -0.00000 0.00000 -0.00000 -0.00000 2.04525 R47 2.61831 -0.00000 0.00000 -0.00000 -0.00000 2.61831 R48 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61670 -0.00000 0.00000 -0.00000 -0.00000 2.61669 R51 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 A1 1.56220 0.00000 0.00000 0.00000 0.00000 1.56220 A2 1.87019 -0.00000 0.00000 -0.00000 -0.00000 1.87019 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11010 0.00000 0.00000 0.00000 0.00000 2.11010 A5 2.25696 0.00000 0.00000 -0.00000 -0.00000 2.25696 A6 1.79034 0.00000 0.00000 0.00000 0.00000 1.79034 A7 1.78701 0.00000 0.00000 0.00000 0.00000 1.78701 A8 1.95473 -0.00000 0.00000 -0.00000 -0.00000 1.95473 A9 2.00678 -0.00000 0.00000 -0.00000 -0.00000 2.00678 A10 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A11 2.15231 0.00000 0.00000 0.00000 0.00000 2.15231 A12 1.92665 -0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.14307 0.00000 0.00000 0.00000 0.00000 2.14307 A14 2.21343 -0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94488 0.00000 0.00000 0.00000 0.00000 1.94488 A16 1.90357 -0.00000 0.00000 -0.00000 -0.00000 1.90357 A17 1.85871 0.00000 0.00000 0.00000 0.00000 1.85871 A18 1.93203 -0.00000 0.00000 -0.00000 -0.00000 1.93203 A19 1.91832 -0.00000 0.00000 0.00000 0.00000 1.91832 A20 1.90455 0.00000 0.00000 0.00000 0.00000 1.90455 A21 1.91323 -0.00000 0.00000 0.00000 0.00000 1.91323 A22 1.93146 -0.00000 0.00000 -0.00000 -0.00000 1.93146 A23 1.86668 0.00000 0.00000 0.00000 0.00000 1.86668 A24 1.92012 0.00000 0.00000 -0.00000 -0.00000 1.92012 A25 1.90626 0.00000 0.00000 0.00000 0.00000 1.90626 A26 1.92525 -0.00000 0.00000 -0.00000 -0.00000 1.92525 A27 1.93770 -0.00000 0.00000 -0.00000 -0.00000 1.93770 A28 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A29 1.88702 0.00000 0.00000 -0.00000 -0.00000 1.88702 A30 1.91087 -0.00000 0.00000 -0.00000 -0.00000 1.91087 A31 1.91011 0.00000 0.00000 -0.00000 -0.00000 1.91011 A32 1.88964 0.00000 0.00000 0.00000 0.00000 1.88964 A33 1.91705 -0.00000 0.00000 -0.00000 -0.00000 1.91705 A34 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A35 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A36 1.90015 0.00000 0.00000 0.00000 0.00000 1.90015 A37 1.89871 -0.00000 0.00000 -0.00000 -0.00000 1.89871 A38 1.89408 -0.00000 0.00000 0.00000 0.00000 1.89408 A39 1.98777 0.00000 0.00000 0.00000 0.00000 1.98777 A40 2.13580 0.00000 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2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A60 2.08711 0.00000 0.00000 0.00000 0.00000 2.08711 A61 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A62 2.10304 0.00000 0.00000 0.00000 0.00000 2.10304 A63 2.10460 -0.00000 0.00000 -0.00000 -0.00000 2.10460 A64 2.08331 0.00000 0.00000 -0.00000 -0.00000 2.08331 A65 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 A66 2.10619 0.00000 0.00000 0.00000 0.00000 2.10619 A67 2.12969 -0.00000 0.00000 -0.00000 -0.00000 2.12969 A68 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 A69 2.08798 -0.00000 0.00000 -0.00000 -0.00000 2.08798 A70 2.09456 -0.00000 0.00000 -0.00000 -0.00000 2.09456 A71 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A72 2.06855 0.00000 0.00000 -0.00000 -0.00000 2.06855 A73 2.07361 -0.00000 0.00000 -0.00000 -0.00000 2.07361 A74 2.14102 0.00000 0.00000 0.00000 0.00000 2.14102 A75 2.06273 -0.00000 0.00000 -0.00000 -0.00000 2.06273 A76 2.09680 -0.00000 0.00000 0.00000 0.00000 2.09680 A77 2.12366 0.00000 0.00000 0.00000 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3.13044 -0.00000 0.00000 -0.00000 -0.00000 3.13044 D122 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D123 -0.01003 -0.00000 0.00000 -0.00000 -0.00000 -0.01003 D124 -3.13907 0.00000 0.00000 0.00000 0.00000 -3.13907 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 0.000008 0.000004 NO Predicted change in Energy=-1.875672D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963050 7.943654 6.660939 2 9 0 -2.017628 10.800374 2.891128 3 9 0 2.343930 9.541033 -0.062674 4 8 0 1.107470 8.410675 4.434444 5 7 0 1.136144 11.165380 5.059631 6 7 0 2.178846 10.894595 5.869987 7 7 0 2.712403 12.542394 4.419276 8 7 0 -0.481839 7.355694 6.489843 9 7 0 3.710793 4.230012 12.044744 10 6 0 3.096921 11.744531 5.450735 11 6 0 1.473334 12.143697 4.199512 12 6 0 -0.086399 10.390977 5.135926 13 6 0 -0.045355 9.171868 4.179309 14 6 0 -1.329322 8.305114 4.363564 15 6 0 -1.300532 7.076317 3.444784 16 6 0 -1.461615 7.858343 5.796296 17 6 0 -2.194841 7.254275 8.033339 18 6 0 -0.875557 7.013305 7.768702 19 6 0 2.937359 4.702971 11.324599 20 6 0 0.107872 6.426483 8.697199 21 6 0 -0.142387 6.376802 10.074663 22 6 0 0.779894 5.809675 10.939794 23 6 0 1.975701 5.289835 10.430398 24 6 0 2.242067 5.342098 9.058063 25 6 0 1.310281 5.908302 8.200767 26 6 0 0.057529 9.665801 2.741239 27 6 0 1.171734 9.358330 1.961516 28 6 0 1.260271 9.850202 0.668264 29 6 0 0.278757 10.647975 0.102635 30 6 0 -0.837667 10.960973 0.871636 31 6 0 -0.925919 10.468051 2.162612 32 1 0 4.074870 11.795184 5.907737 33 1 0 0.791942 12.527177 3.452286 34 1 0 0.984174 7.984365 5.301528 35 1 0 -2.195667 8.924073 4.116267 36 1 0 -2.751494 7.048878 8.935542 37 1 0 -1.056067 6.799252 10.478829 38 1 0 0.585254 5.774287 12.005620 39 1 0 3.171126 4.938401 8.671756 40 1 0 1.505853 5.946567 7.135438 41 1 0 1.964093 8.743470 2.368313 42 1 0 0.391095 11.011746 -0.911545 43 1 0 -1.638645 11.581000 0.486648 44 1 0 -0.933321 11.037681 4.900444 45 1 0 -0.173311 10.049983 6.169142 46 1 0 -0.411207 6.478187 3.653662 47 1 0 -2.187143 6.460166 3.608853 48 1 0 -1.280107 7.382856 2.396573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823499 0.000000 3 F 8.713360 5.416095 0.000000 4 O 4.663102 4.225958 4.799023 0.000000 5 N 5.454091 3.844725 5.507745 2.824904 0.000000 6 N 5.981033 5.147123 6.087352 3.062433 1.348047 7 N 7.640958 5.267168 5.406645 4.432510 2.188793 8 N 2.555657 5.212985 7.462986 2.804202 4.379165 9 N 9.344340 12.640141 13.291533 9.064872 10.174476 10 C 7.254965 5.796691 5.984987 4.013149 2.081592 11 C 6.586387 3.962726 5.069322 3.758259 1.345587 12 C 4.073104 2.989376 5.801237 2.416401 1.449184 13 C 4.022431 2.863792 4.882559 1.404818 2.478910 14 C 2.842122 2.977945 5.883185 2.440107 3.839812 15 C 3.722888 3.832671 5.626651 2.925476 5.026486 16 C 1.734703 4.171894 7.186178 2.959714 4.269370 17 C 1.717227 6.248884 9.559034 5.019418 5.935920 18 C 2.539747 6.279884 8.836570 4.123386 5.350303 19 C 8.189419 11.526216 12.386646 8.035533 9.179158 20 C 3.984812 7.573581 9.562205 4.807005 6.061881 21 C 4.697306 8.642204 10.906866 6.124610 7.050934 22 C 6.072240 9.874929 11.722779 7.013706 7.961583 23 C 6.755949 10.156442 11.327526 6.815052 8.004501 24 C 6.293453 9.271940 10.041378 5.664038 7.149905 25 C 4.977459 7.949818 9.085682 4.526388 6.126495 26 C 5.239632 2.369810 3.620101 2.354711 2.964302 27 C 6.417346 3.621561 2.346225 2.649067 3.586783 28 C 7.575191 4.072907 1.343195 4.034811 4.585761 29 C 7.799617 3.615565 2.348954 4.945387 5.057136 30 C 6.865676 2.344451 3.607177 4.793869 4.634330 31 C 5.545938 1.353885 4.062410 3.678136 3.623684 32 H 8.058159 6.870816 6.612349 4.736134 3.122827 33 H 6.738257 3.345210 4.866279 4.243794 2.134601 34 H 4.174953 4.769775 5.748636 0.974052 3.193818 35 H 2.832923 2.247926 6.200979 3.357905 4.124846 36 H 2.453406 7.151729 10.636827 6.083253 6.861633 37 H 4.418430 8.631730 11.410549 6.619075 7.296339 38 H 6.772167 10.728957 12.764210 8.034050 8.809889 39 H 7.120608 9.731473 9.907510 5.854073 7.480901 40 H 4.917784 7.347688 8.089214 3.677758 5.628648 41 H 6.583547 4.512016 2.586519 2.261295 3.714073 42 H 8.832100 4.506323 2.587884 5.988186 6.019438 43 H 7.287400 2.556273 4.508229 5.759966 5.365106 44 H 4.097823 2.295514 6.132933 3.359039 2.079503 45 H 3.530033 3.835357 6.740257 2.708672 2.046900 46 H 4.207519 4.673687 5.548239 2.578858 5.132331 47 H 3.481092 4.402417 6.595641 3.916702 5.940373 48 H 4.618615 3.530999 4.882548 3.303007 5.218969 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470715 6.433684 0.000000 9 N 9.213640 11.324321 7.629219 0.000000 10 C 1.319479 1.359539 5.757531 10.016277 0.000000 11 C 2.201929 1.320056 5.656261 11.365752 2.088284 12 C 2.433889 3.602149 3.346999 10.005395 3.473434 13 C 3.282263 4.361566 2.971123 10.019764 4.255469 14 C 4.613239 5.856039 2.478041 10.050361 5.709918 15 C 5.706745 6.850641 3.165547 10.352494 6.719647 16 C 4.741014 6.423313 1.301393 8.886039 6.000177 17 C 6.087788 8.068872 2.308038 7.753326 7.405065 18 C 5.291400 7.393439 1.381204 6.860457 6.598337 19 C 8.286395 10.449433 6.488661 1.157800 9.171222 20 C 5.678565 7.904972 2.466499 5.386240 6.910541 21 C 6.593776 8.840122 3.731541 4.830830 7.790144 22 C 7.315492 9.569809 4.876906 3.508051 8.409571 23 C 7.228552 9.448594 5.082840 2.596128 8.229051 24 C 6.402972 8.578101 4.250881 3.509153 7.398293 25 C 5.572258 7.763813 2.869478 4.832730 6.694500 26 C 3.974794 4.258985 4.436163 11.377581 4.571695 27 C 4.318626 4.307262 5.220211 11.593876 4.644884 28 C 5.384465 4.840111 6.568736 12.923463 5.462032 29 C 6.077295 5.305171 7.225929 13.985103 6.143831 30 C 5.838431 5.262095 6.684976 13.814220 6.087947 31 C 4.854496 4.757396 5.348728 12.572540 5.350177 32 H 2.099379 2.151779 6.388389 9.748192 1.080648 33 H 3.230186 2.150226 6.131354 12.296055 3.149486 34 H 3.196847 4.953865 1.989098 8.185388 4.315648 35 H 5.108313 6.105179 3.321277 10.944461 6.143881 36 H 6.963866 8.968252 3.350659 7.705472 8.270247 37 H 6.962609 9.159870 4.068338 5.637024 8.184425 38 H 8.148809 10.386754 5.836381 3.486446 9.215140 39 H 6.656635 8.724376 4.893691 3.488568 7.530199 40 H 5.151434 7.234517 2.520586 5.648860 6.243886 41 H 4.115238 4.381579 4.989541 10.819223 4.448707 42 H 7.014197 6.012404 8.301161 14.995925 6.952487 43 H 6.635114 5.943186 7.431673 14.705207 6.862542 44 H 3.262832 3.973284 4.035722 10.906566 4.128596 45 H 2.517043 4.195413 2.730793 9.136795 3.752602 46 H 5.578991 6.864234 2.969668 9.615375 6.578055 47 H 6.621084 7.852123 3.465564 10.532022 7.696647 48 H 6.030031 6.830249 4.170470 11.310911 6.892786 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337453 1.550170 0.000000 14 C 4.755683 2.547984 1.560059 0.000000 15 C 5.826001 3.914211 2.550751 1.534577 0.000000 16 C 5.433959 2.956610 2.519085 1.506594 2.483368 17 C 7.215275 4.762292 4.811549 3.914158 4.678278 18 C 6.676626 4.354646 4.269939 3.670101 4.345209 19 C 10.405510 8.932872 8.939955 8.923901 9.256563 20 C 7.401366 5.332694 5.288852 4.937122 5.476655 21 C 8.389579 6.364578 6.525106 6.143603 6.766529 22 C 9.275349 7.444707 7.595363 7.343215 7.880845 23 C 9.276408 7.635794 7.630922 7.538008 7.919850 24 C 8.393940 6.804123 6.610725 6.600955 6.860497 25 C 7.410586 5.606990 5.353573 5.237971 5.549772 26 C 3.204845 2.506216 1.524008 2.531158 3.007447 27 C 3.585785 3.567371 2.536667 3.624139 3.676924 28 C 4.216068 4.697442 3.806866 4.769542 4.686279 29 C 4.522012 5.053059 4.347782 5.121565 5.140123 30 C 4.220701 4.367318 3.843092 4.414620 4.682509 31 C 3.565552 3.090522 2.553928 3.112108 3.645293 32 H 3.131690 4.459109 5.181265 6.615917 7.564972 33 H 1.081526 2.858230 3.533797 4.812069 5.838697 34 H 4.330562 2.639192 1.931184 2.516927 3.080897 35 H 4.882057 2.764149 2.165461 1.093078 2.160176 36 H 8.138571 5.719216 5.869585 4.950120 5.679301 37 H 8.625009 6.510557 6.806967 6.303868 7.043742 38 H 10.114020 8.304074 8.555255 8.274764 8.862245 39 H 8.648686 7.269398 6.960609 7.081618 7.203308 40 H 6.857488 5.126996 4.641930 4.613485 4.772112 41 H 3.893029 3.818177 2.738816 3.875534 3.820467 42 H 5.345601 6.097972 5.430693 6.173529 6.109567 43 H 4.877130 5.043948 4.688095 5.085036 5.399728 44 H 2.739811 1.091309 2.188556 2.812825 4.236295 45 H 3.312782 1.091497 2.178737 2.764244 4.187534 46 H 5.995619 4.196728 2.768767 2.164384 1.091919 47 H 6.786051 4.711300 3.502286 2.170087 1.092080 48 H 5.787715 4.240022 2.811285 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737537 6.609162 5.702664 0.000000 20 C 3.595657 2.535437 1.474314 4.228442 0.000000 21 C 4.715904 3.024820 2.502025 3.721409 1.400894 22 C 5.973020 4.402658 3.774263 2.455102 2.421011 23 C 6.315638 5.195994 4.264347 1.438329 2.790114 24 C 5.539664 4.938890 3.764966 2.455422 2.420930 25 C 4.155424 3.758399 2.487087 3.722705 1.400266 26 C 3.861098 6.236581 5.760362 10.324591 6.780058 27 C 4.887742 7.254510 6.588927 10.604580 7.422733 28 C 6.137823 8.539377 7.938889 11.952576 8.804185 29 C 6.574855 8.973959 8.562234 12.974734 9.576885 30 C 5.853879 8.177501 7.947015 12.754523 9.093684 31 C 4.505685 6.812044 6.585290 11.493609 7.752665 32 H 6.794395 8.027909 7.129957 8.996434 7.234717 33 H 5.689544 7.596737 7.198249 11.304615 8.074375 34 H 2.498511 4.254639 3.238596 7.131610 3.837380 35 H 2.120639 4.258130 4.328280 9.804372 5.703436 36 H 3.489110 1.079825 2.209506 6.601054 2.936010 37 H 4.817910 2.735740 2.724553 4.588810 2.160535 38 H 6.862119 5.069351 4.649797 2.672808 3.405716 39 H 6.185194 5.879154 4.636419 2.673509 3.405666 40 H 3.775454 4.026346 2.685157 4.598349 2.150295 41 H 4.926458 7.183798 6.342026 9.873598 6.990622 42 H 7.640132 10.040747 9.640468 14.000262 10.650485 43 H 6.487055 8.716791 8.629858 13.627483 9.850509 44 H 3.345122 5.071551 4.942251 9.817356 6.063216 45 H 2.569441 3.921453 3.503306 8.052673 4.427176 46 H 2.756640 4.792205 4.175588 8.556142 5.070442 47 H 2.695588 4.495191 4.396654 9.427671 5.582069 48 H 3.437607 5.711952 5.400000 10.231248 6.522194 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428475 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039688 9.088884 9.052714 7.960457 6.744971 27 C 8.742973 9.662089 9.429792 8.224154 7.130929 28 C 10.124836 11.048119 10.798521 9.574740 8.501745 29 C 10.856409 11.878733 11.758060 10.592762 9.439718 30 C 10.305035 11.424543 11.465025 10.395870 9.157474 31 C 8.941632 10.082121 10.177898 9.157443 7.889944 32 H 8.031649 8.485563 8.196374 7.411211 6.896109 33 H 9.086031 10.059212 10.122967 9.227836 8.162491 34 H 5.161028 6.046573 5.877834 4.761872 3.580778 35 H 6.797575 8.069321 8.395014 7.546216 6.170064 36 H 2.925188 4.245391 5.260723 5.278613 4.282386 37 H 1.084724 2.136002 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332239 9.136726 8.770687 7.509951 6.517911 42 H 11.935832 12.948627 12.801989 11.617405 10.484478 43 H 11.011471 12.183012 12.309364 11.289508 10.019147 44 H 7.008703 8.169510 8.490026 7.733599 6.498955 45 H 5.361558 6.453520 6.740591 6.028606 4.845830 46 H 6.427426 7.413053 7.282422 6.126836 4.895350 47 H 6.781938 7.935309 8.076659 7.110687 5.798465 48 H 7.826852 8.927772 8.917588 7.806782 6.524805 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540759 5.471665 6.257556 7.030346 7.084578 33 H 3.038490 3.522532 3.890541 3.874909 3.430507 34 H 3.200153 3.616440 5.002471 5.883955 5.639437 35 H 2.741852 4.021309 4.968898 5.020344 4.064574 36 H 7.287543 8.328405 9.606746 10.007806 9.164814 37 H 8.326313 9.168238 10.531899 11.147189 10.472143 38 H 10.062363 10.680513 12.066664 12.865762 12.364952 39 H 8.198404 8.280137 9.582956 10.695554 10.638781 40 H 5.936272 6.206547 7.557977 8.548059 8.358921 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166665 1.083613 44 H 2.743356 3.986072 4.912565 4.963867 4.030673 45 H 3.457080 4.471202 5.688122 6.112648 5.416165 46 H 3.348598 3.696523 4.803844 5.520233 5.293100 47 H 4.008416 4.732349 5.658981 5.992660 5.437895 48 H 2.668315 3.178569 3.940605 4.284066 3.914602 31 32 33 34 35 31 C 0.000000 32 H 6.387106 0.000000 33 H 2.975618 4.164453 0.000000 34 H 4.435081 4.943909 4.908543 0.000000 35 H 2.795156 7.125467 4.727477 3.521262 0.000000 36 H 7.803592 8.848405 8.522546 5.294942 5.201030 37 H 9.090461 8.495924 9.251841 5.689597 6.804097 38 H 11.009081 9.252719 10.899714 7.070250 8.938488 39 H 9.472685 7.447955 9.512776 5.041735 8.089532 40 H 7.147470 6.504877 7.574939 2.790698 5.628693 41 H 3.371744 5.127949 4.106747 3.184373 4.515702 42 H 3.388299 7.790159 4.636834 6.936790 6.027322 43 H 2.134360 7.878981 3.949432 6.557289 4.532513 44 H 2.796472 5.164342 2.700424 3.627726 2.583755 45 H 4.097985 4.600120 3.801251 2.521766 3.093848 46 H 4.290357 7.312742 6.170770 2.632702 3.062786 47 H 4.443584 8.541668 6.760775 3.904559 2.515627 48 H 3.114260 7.776419 5.645526 3.731962 2.484139 36 37 38 39 40 36 H 0.000000 37 H 2.306191 0.000000 38 H 4.709974 2.464870 0.000000 39 H 6.292942 4.959580 4.301173 0.000000 40 H 4.751891 4.297530 4.959422 2.479880 0.000000 41 H 8.260563 8.870277 10.178160 7.461158 5.546001 42 H 11.070019 12.230290 13.939937 11.681342 9.573539 43 H 9.652066 11.092708 13.090087 11.586804 9.265048 44 H 5.958047 7.006977 8.971785 8.262597 6.071591 45 H 4.827694 5.469909 7.274715 6.601258 4.537768 46 H 5.805247 6.863077 8.440594 6.354945 4.010050 47 H 5.388756 6.970716 8.869178 7.527270 5.132134 48 H 6.710785 8.106395 9.919720 8.072593 5.681666 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479966 5.961037 4.502696 0.000000 45 H 4.552117 7.167961 6.064813 1.778415 0.000000 46 H 3.525007 6.483668 6.129868 4.755634 4.375152 47 H 4.897466 6.913623 6.022620 4.918732 4.847410 48 H 3.518083 5.187043 4.626098 4.443802 4.750878 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361366 0.0722604 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9197437012 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000016 -0.000002 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2778. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3145 1754. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2778. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2382 2211. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 A.U. after 3 cycles NFock= 3 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 0.000000078 -0.000003319 -0.000001474 2 9 -0.000001046 -0.000001450 -0.000000327 3 9 0.000001333 0.000003440 0.000001140 4 8 0.000000522 0.000001005 0.000000296 5 7 -0.000002192 0.000000817 0.000001165 6 7 -0.000002414 0.000001613 0.000001464 7 7 -0.000003242 0.000002561 0.000002091 8 7 0.000000690 -0.000001077 -0.000000756 9 7 0.000001250 0.000001190 0.000000190 10 6 -0.000003048 0.000002461 0.000002081 11 6 -0.000002745 0.000001368 0.000001425 12 6 -0.000001568 -0.000000210 0.000000417 13 6 0.000000010 0.000000013 0.000000015 14 6 0.000000579 -0.000001257 -0.000000767 15 6 0.000002168 -0.000000924 -0.000001116 16 6 0.000000410 -0.000001761 -0.000000933 17 6 0.000000039 -0.000003053 -0.000001407 18 6 0.000000402 -0.000001736 -0.000000947 19 6 0.000000931 0.000000798 -0.000000156 20 6 0.000000586 -0.000001126 -0.000000719 21 6 0.000000051 -0.000001793 -0.000000680 22 6 0.000000257 -0.000001211 -0.000000605 23 6 0.000000985 0.000000042 -0.000000231 24 6 0.000001459 0.000000722 -0.000000020 25 6 0.000001368 0.000000100 -0.000000376 26 6 0.000000082 0.000000557 0.000000216 27 6 0.000000635 0.000001793 0.000000608 28 6 0.000000849 0.000002198 0.000000722 29 6 0.000000204 0.000001497 0.000000614 30 6 -0.000000364 0.000000244 0.000000209 31 6 -0.000000370 -0.000000230 0.000000040 32 1 -0.000003201 0.000003317 0.000002490 33 1 -0.000002859 0.000000990 0.000001317 34 1 0.000000583 0.000000653 0.000000119 35 1 0.000000195 -0.000001962 -0.000000933 36 1 -0.000000088 -0.000003841 -0.000001702 37 1 -0.000000507 -0.000002748 -0.000001077 38 1 -0.000000209 -0.000001671 -0.000000710 39 1 0.000001959 0.000001718 0.000000135 40 1 0.000001682 0.000000623 -0.000000259 41 1 0.000001084 0.000002383 0.000000743 42 1 0.000000359 0.000001883 0.000000723 43 1 -0.000000749 -0.000000386 0.000000058 44 1 -0.000002058 -0.000001018 0.000000230 45 1 -0.000001702 -0.000000668 0.000000211 46 1 0.000002622 -0.000000173 -0.000000896 47 1 0.000002674 -0.000001770 -0.000001637 48 1 0.000002316 -0.000000602 -0.000000992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003841 RMS 0.000001444 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 0.000000048 Search for a local minimum. Step number 53 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 53 DE= -2.91D-11 DEPred=-1.88D-12 R= 1.55D+01 Trust test= 1.55D+01 RLast= 3.52D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00145 0.00204 0.00292 0.00329 0.00657 Eigenvalues --- 0.00889 0.01000 0.01259 0.01370 0.01636 Eigenvalues --- 0.01699 0.01808 0.01890 0.02096 0.02101 Eigenvalues --- 0.02151 0.02160 0.02190 0.02196 0.02203 Eigenvalues --- 0.02208 0.02212 0.02222 0.02233 0.02239 Eigenvalues --- 0.02265 0.02272 0.02279 0.02290 0.02417 Eigenvalues --- 0.02468 0.02489 0.02970 0.03769 0.04572 Eigenvalues --- 0.04821 0.05155 0.05428 0.05554 0.05573 Eigenvalues --- 0.05665 0.06013 0.06624 0.06889 0.07450 Eigenvalues --- 0.07779 0.08401 0.08641 0.09507 0.12712 Eigenvalues --- 0.15283 0.15529 0.15943 0.15961 0.15985 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16037 0.16053 0.16191 0.17249 0.17514 Eigenvalues --- 0.18895 0.19817 0.21491 0.22024 0.22069 Eigenvalues --- 0.22781 0.22943 0.23312 0.23662 0.24123 Eigenvalues --- 0.24558 0.24642 0.24895 0.24943 0.24985 Eigenvalues --- 0.25072 0.25385 0.25908 0.26142 0.27325 Eigenvalues --- 0.28520 0.29401 0.29613 0.30679 0.31147 Eigenvalues --- 0.33197 0.33709 0.34254 0.34554 0.34617 Eigenvalues --- 0.34718 0.34884 0.34983 0.35385 0.35451 Eigenvalues --- 0.35494 0.35525 0.35546 0.35588 0.35608 Eigenvalues --- 0.35693 0.35808 0.36084 0.36191 0.37754 Eigenvalues --- 0.38649 0.39325 0.40221 0.42279 0.42559 Eigenvalues --- 0.43143 0.43770 0.45831 0.46143 0.46604 Eigenvalues --- 0.46927 0.47052 0.47272 0.47483 0.47751 Eigenvalues --- 0.48059 0.49412 0.50448 0.51729 0.52453 Eigenvalues --- 0.53181 0.53718 0.54177 0.56376 0.60094 Eigenvalues --- 0.64851 0.67852 1.30654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-5.66988343D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.45005396D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005579 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 0.00000 0.00000 3.27811 R2 3.24509 -0.00000 0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 0.00000 0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 0.00000 0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 -0.00000 0.00000 0.00000 0.00000 1.84069 R7 2.54744 -0.00000 0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 0.00000 0.00000 0.00000 0.00000 2.54279 R9 2.73856 -0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 -0.00000 0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R12 2.49454 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 -0.00000 0.00000 -0.00000 -0.00000 2.45928 R14 2.61010 0.00000 0.00000 0.00000 0.00000 2.61010 R15 2.18792 0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 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0.00000 0.00000 0.00000 0.00000 1.87019 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11010 -0.00000 0.00000 -0.00000 -0.00000 2.11009 A5 2.25696 -0.00000 0.00000 0.00000 0.00000 2.25696 A6 1.79034 -0.00000 0.00000 0.00000 0.00000 1.79034 A7 1.78701 -0.00000 0.00000 -0.00000 -0.00000 1.78701 A8 1.95473 -0.00000 0.00000 0.00000 0.00000 1.95474 A9 2.00678 0.00000 0.00000 0.00000 0.00000 2.00678 A10 2.12408 -0.00000 0.00000 0.00000 0.00000 2.12408 A11 2.15231 -0.00000 0.00000 -0.00000 -0.00000 2.15231 A12 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A13 2.14307 0.00000 0.00000 -0.00000 -0.00000 2.14307 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94488 -0.00000 0.00000 -0.00000 -0.00000 1.94488 A16 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A17 1.85871 0.00000 0.00000 -0.00000 -0.00000 1.85871 A18 1.93203 0.00000 0.00000 0.00000 0.00000 1.93203 A19 1.91832 0.00000 0.00000 0.00000 0.00000 1.91832 A20 1.90455 -0.00000 0.00000 0.00000 0.00000 1.90456 A21 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-3.11013 D102 0.02546 -0.00000 0.00000 0.00000 0.00000 0.02546 D103 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D104 3.13583 0.00000 0.00000 0.00000 0.00000 3.13583 D105 -0.02050 -0.00000 0.00000 -0.00000 -0.00000 -0.02050 D106 3.10838 0.00000 0.00000 0.00000 0.00000 3.10838 D107 -3.13041 -0.00000 0.00000 -0.00000 -0.00000 -3.13041 D108 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00153 D109 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D110 0.00121 -0.00000 0.00000 -0.00000 -0.00000 0.00121 D111 0.00507 -0.00000 0.00000 -0.00000 -0.00000 0.00507 D112 -3.13437 -0.00000 0.00000 -0.00000 -0.00000 -3.13437 D113 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D115 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D116 3.13938 0.00000 0.00000 0.00000 0.00000 3.13938 D117 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 3.14050 0.00000 0.00000 -0.00000 -0.00000 3.14050 D119 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D120 -0.00021 0.00000 0.00000 -0.00000 -0.00000 -0.00021 D121 3.13044 0.00000 0.00000 0.00000 0.00000 3.13044 D122 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D123 -0.01003 0.00000 0.00000 0.00000 0.00000 -0.01003 D124 -3.13907 -0.00000 0.00000 -0.00000 -0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000344 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-4.019688D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963049 7.943681 6.660956 2 9 0 -2.017632 10.800376 2.891123 3 9 0 2.343920 9.541011 -0.062678 4 8 0 1.107463 8.410677 4.434444 5 7 0 1.136162 11.165378 5.059613 6 7 0 2.178849 10.894611 5.869994 7 7 0 2.712439 12.542366 4.419246 8 7 0 -0.481841 7.355710 6.489855 9 7 0 3.710795 4.229998 12.044739 10 6 0 3.096935 11.744531 5.450735 11 6 0 1.473371 12.143672 4.199474 12 6 0 -0.086390 10.390989 5.135919 13 6 0 -0.045358 9.171874 4.179309 14 6 0 -1.329330 8.305126 4.363575 15 6 0 -1.300553 7.076327 3.444799 16 6 0 -1.461616 7.858363 5.796309 17 6 0 -2.194841 7.254293 8.033351 18 6 0 -0.875558 7.013318 7.768714 19 6 0 2.937361 4.702960 11.324595 20 6 0 0.107871 6.426488 8.697206 21 6 0 -0.142430 6.376705 10.074659 22 6 0 0.779851 5.809573 10.939785 23 6 0 1.975704 5.289829 10.430398 24 6 0 2.242112 5.342193 9.058076 25 6 0 1.310325 5.908401 8.200783 26 6 0 0.057523 9.665799 2.741237 27 6 0 1.171726 9.358321 1.961514 28 6 0 1.260262 9.850185 0.668259 29 6 0 0.278749 10.647956 0.102627 30 6 0 -0.837673 10.960961 0.871628 31 6 0 -0.925923 10.468048 2.162608 32 1 0 4.074877 11.795191 5.907751 33 1 0 0.791992 12.527130 3.452226 34 1 0 0.984170 7.984373 5.301531 35 1 0 -2.195674 8.924089 4.116282 36 1 0 -2.751496 7.048902 8.935555 37 1 0 -1.056148 6.799075 10.478822 38 1 0 0.585175 5.774104 12.005603 39 1 0 3.171205 4.938569 8.671774 40 1 0 1.505932 5.946741 7.135464 41 1 0 1.964084 8.743461 2.368312 42 1 0 0.391085 11.011721 -0.911555 43 1 0 -1.638650 11.580988 0.486636 44 1 0 -0.933306 11.037701 4.900436 45 1 0 -0.173299 10.050003 6.169138 46 1 0 -0.411233 6.478189 3.653674 47 1 0 -2.187169 6.460185 3.608871 48 1 0 -1.280130 7.382865 2.396587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823501 0.000000 3 F 8.713361 5.416095 0.000000 4 O 4.663102 4.225958 4.799019 0.000000 5 N 5.454097 3.844736 5.507733 2.824897 0.000000 6 N 5.981031 5.147136 6.087371 3.062450 1.348046 7 N 7.640965 5.267188 5.406624 4.432498 2.188793 8 N 2.555656 5.212988 7.462986 2.804204 4.379166 9 N 9.344344 12.640151 13.291529 9.064878 10.174488 10 C 7.254964 5.796709 5.985003 4.013157 2.081591 11 C 6.586398 3.962742 5.069285 3.758238 1.345588 12 C 4.073110 2.989381 5.801232 2.416401 1.449185 13 C 4.022431 2.863792 4.882558 1.404818 2.478908 14 C 2.842120 2.977943 5.883188 2.440108 3.839813 15 C 3.722884 3.832662 5.626655 2.925479 5.026485 16 C 1.734704 4.171894 7.186177 2.959712 4.269371 17 C 1.717227 6.248889 9.559034 5.019420 5.935932 18 C 2.539748 6.279891 8.836571 4.123390 5.350313 19 C 8.189423 11.526226 12.386642 8.035538 9.179170 20 C 3.984814 7.573590 9.562204 4.807009 6.061893 21 C 4.697305 8.642247 10.906896 6.124648 7.051020 22 C 6.072240 9.874968 11.722805 7.013739 7.961660 23 C 6.755953 10.156452 11.327523 6.815057 8.004514 24 C 6.293459 9.271920 10.041344 5.664009 7.149848 25 C 4.977465 7.949793 9.085647 4.526351 6.126426 26 C 5.239632 2.369810 3.620101 2.354709 2.964300 27 C 6.417347 3.621561 2.346224 2.649064 3.586773 28 C 7.575192 4.072908 1.343195 4.034808 4.585752 29 C 7.799618 3.615564 2.348955 4.945384 5.057133 30 C 6.865678 2.344451 3.607177 4.793867 4.634332 31 C 5.545940 1.353885 4.062410 3.678135 3.623687 32 H 8.058155 6.870834 6.612380 4.736150 3.122826 33 H 6.738271 3.345221 4.866205 4.243756 2.134600 34 H 4.174953 4.769775 5.748633 0.974052 3.193810 35 H 2.832919 2.247925 6.200985 3.357906 4.124849 36 H 2.453402 7.151732 10.636826 6.083256 6.861646 37 H 4.418426 8.631804 11.410605 6.619138 7.296482 38 H 6.772164 10.729014 12.764254 8.034099 8.810005 39 H 7.120615 9.731430 9.907448 5.854018 7.480792 40 H 4.917796 7.347632 8.089144 3.677671 5.628504 41 H 6.583547 4.512017 2.586518 2.261292 3.714060 42 H 8.832102 4.506323 2.587885 5.988183 6.019436 43 H 7.287404 2.556274 4.508229 5.759965 5.365113 44 H 4.097835 2.295523 6.132928 3.359039 2.079504 45 H 3.530041 3.835362 6.740252 2.708672 2.046899 46 H 4.207515 4.673681 5.548245 2.578865 5.132333 47 H 3.481088 4.402404 6.595645 3.916706 5.940373 48 H 4.618612 3.530985 4.882553 3.303007 5.218964 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470718 6.433681 0.000000 9 N 9.213652 11.324324 7.629221 0.000000 10 C 1.319479 1.359540 5.757530 10.016282 0.000000 11 C 2.201929 1.320056 5.656259 11.365759 2.088283 12 C 2.433888 3.602151 3.347005 10.005410 3.473434 13 C 3.282276 4.361563 2.971126 10.019772 4.255478 14 C 4.613247 5.856040 2.478043 10.050364 5.709925 15 C 5.706759 6.850637 3.165550 10.352496 6.719658 16 C 4.741014 6.423311 1.301393 8.886042 6.000175 17 C 6.087790 8.068883 2.308037 7.753330 7.405068 18 C 5.291406 7.393446 1.381205 6.860459 6.598341 19 C 8.286408 10.449437 6.488663 1.157800 9.171228 20 C 5.678574 7.904979 2.466499 5.386242 6.910547 21 C 6.593862 8.840212 3.731551 4.830829 7.790232 22 C 7.315571 9.569892 4.876914 3.508050 8.409653 23 C 7.228563 9.448599 5.082841 2.596128 8.229057 24 C 6.402906 8.578021 4.250875 3.509154 7.398213 25 C 5.572181 7.763726 2.869467 4.832731 6.694412 26 C 3.974811 4.258983 4.436164 11.377586 4.571710 27 C 4.318646 4.307248 5.220211 11.593877 4.644899 28 C 5.384485 4.840099 6.568737 12.923463 5.462050 29 C 6.077314 5.305170 7.225929 13.985105 6.143851 30 C 5.838448 5.262104 6.684978 13.814226 6.087967 31 C 4.854512 4.757404 5.348730 12.572547 5.350194 32 H 2.099379 2.151779 6.388389 9.748196 1.080648 33 H 3.230185 2.150228 6.131348 12.296060 3.149486 34 H 3.196857 4.953851 1.989100 8.185393 4.315649 35 H 5.108318 6.105185 3.321277 10.944464 6.143888 36 H 6.963866 8.968265 3.350659 7.705482 8.270250 37 H 6.962752 9.160028 4.068357 5.637021 8.184576 38 H 8.148930 10.386887 5.836392 3.486445 9.215270 39 H 6.656513 8.724230 4.893678 3.488571 7.530054 40 H 5.151276 7.234346 2.520565 5.648859 6.243714 41 H 4.115258 4.381557 4.989541 10.819223 4.448719 42 H 7.014216 6.012404 8.301162 14.995926 6.952509 43 H 6.635131 5.943202 7.431676 14.705215 6.862564 44 H 3.262825 3.973288 4.035731 10.906583 4.128593 45 H 2.517031 4.195411 2.730801 9.136812 3.752593 46 H 5.579012 6.864231 2.969671 9.615376 6.578071 47 H 6.621096 7.852120 3.465570 10.532026 7.696656 48 H 6.030046 6.830242 4.170472 11.310912 6.892796 11 12 13 14 15 11 C 0.000000 12 C 2.526198 0.000000 13 C 3.337443 1.550170 0.000000 14 C 4.755680 2.547987 1.560061 0.000000 15 C 5.825991 3.914213 2.550752 1.534577 0.000000 16 C 5.433958 2.956613 2.519085 1.506594 2.483369 17 C 7.215290 4.762304 4.811552 3.914156 4.678273 18 C 6.676636 4.354660 4.269945 3.670102 4.345208 19 C 10.405518 8.932887 8.939963 8.923904 9.256564 20 C 7.401376 5.332708 5.288859 4.937124 5.476654 21 C 8.389667 6.364650 6.525148 6.143617 6.766519 22 C 9.275428 7.444771 7.595399 7.343226 7.880836 23 C 9.276417 7.635809 7.630930 7.538011 7.919851 24 C 8.393872 6.804086 6.610700 6.600948 6.860509 25 C 7.410510 5.606943 5.353540 5.237962 5.549786 26 C 3.204830 2.506215 1.524007 2.531160 3.007446 27 C 3.585754 3.567367 2.536666 3.624141 3.676927 28 C 4.216038 4.697438 3.806865 4.769544 4.686281 29 C 4.521995 5.053057 4.347781 5.121567 5.140121 30 C 4.220698 4.367319 3.843091 4.414621 4.682505 31 C 3.565551 3.090523 2.553927 3.112109 3.645288 32 H 3.131690 4.459109 5.181278 6.615927 7.564989 33 H 1.081526 2.858229 3.533772 4.812056 5.838669 34 H 4.330544 2.639191 1.931184 2.516928 3.080903 35 H 4.882061 2.764151 2.165462 1.093078 2.160175 36 H 8.138589 5.719228 5.869588 4.950117 5.679295 37 H 8.625160 6.510675 6.807036 6.303893 7.043727 38 H 10.114144 8.304167 8.555308 8.274781 8.862230 39 H 8.648561 7.269325 6.960560 7.081603 7.203325 40 H 6.857335 5.126891 4.641857 4.613465 4.772141 41 H 3.892992 3.818172 2.738815 3.875537 3.820473 42 H 5.345585 6.097969 5.430692 6.173530 6.109565 43 H 4.877136 5.043950 4.688095 5.085037 5.399723 44 H 2.739820 1.091308 2.188558 2.812831 4.236300 45 H 3.312784 1.091497 2.178738 2.764247 4.187538 46 H 5.995608 4.196734 2.768772 2.164385 1.091919 47 H 6.786043 4.711302 3.502286 2.170086 1.092080 48 H 5.787698 4.240019 2.811283 2.173022 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224398 1.366971 0.000000 19 C 7.737539 6.609167 5.702666 0.000000 20 C 3.595659 2.535439 1.474314 4.228443 0.000000 21 C 4.715913 3.024812 2.502026 3.721408 1.400895 22 C 5.973027 4.402654 3.774265 2.455102 2.421012 23 C 6.315640 5.195998 4.264349 1.438328 2.790115 24 C 5.539660 4.938901 3.764968 2.455422 2.420931 25 C 4.155418 3.758410 2.487089 3.722705 1.400266 26 C 3.861097 6.236583 5.760366 10.324596 6.780062 27 C 4.887742 7.254510 6.588929 10.604581 7.422735 28 C 6.137823 8.539378 7.938892 11.952576 8.804186 29 C 6.574855 8.973961 8.562237 12.974736 9.576888 30 C 5.853880 8.177504 7.947020 12.754528 9.093690 31 C 4.505686 6.812048 6.585296 11.493616 7.752672 32 H 6.794394 8.027907 7.129958 8.996438 7.234720 33 H 5.689540 7.596755 7.198258 11.304621 8.074384 34 H 2.498510 4.254641 3.238600 7.131615 3.837384 35 H 2.120638 4.258127 4.328280 9.804374 5.703438 36 H 3.489109 1.079825 2.209508 6.601064 2.936016 37 H 4.817927 2.735721 2.724555 4.588807 2.160536 38 H 6.862129 5.069342 4.649798 2.672808 3.405717 39 H 6.185185 5.879168 4.636420 2.673510 3.405666 40 H 3.775443 4.026365 2.685160 4.598348 2.150295 41 H 4.926457 7.183798 6.342027 9.873597 6.990622 42 H 7.640132 10.040748 9.640471 14.000263 10.650487 43 H 6.487057 8.716797 8.629865 13.627491 9.850516 44 H 3.345130 5.071568 4.942268 9.817374 6.063233 45 H 2.569446 3.921469 3.503323 8.052690 4.427195 46 H 2.756641 4.792199 4.175586 8.556141 5.070440 47 H 2.695591 4.495185 4.396655 9.427674 5.582070 48 H 3.437607 5.711947 5.399999 10.231248 6.522193 21 22 23 24 25 21 C 0.000000 22 C 1.385887 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791004 2.428474 1.398922 0.000000 25 C 2.416861 2.791648 2.407601 1.387000 0.000000 26 C 8.039726 9.088918 9.052719 7.960430 6.744939 27 C 8.743007 9.662119 9.429794 8.224123 7.130894 28 C 10.124869 11.048148 10.798521 9.574709 8.501711 29 C 10.856445 11.878765 11.758063 10.592733 9.439686 30 C 10.305074 11.424578 11.465031 10.395844 9.157444 31 C 8.941672 10.082157 10.177905 9.157419 7.889914 32 H 8.031737 8.485646 8.196377 7.411124 6.896017 33 H 9.086115 10.059287 10.122973 9.227770 8.162417 34 H 5.161064 6.046603 5.877838 4.761845 3.580740 35 H 6.797590 8.069334 8.395016 7.546208 6.170053 36 H 2.925172 4.245383 5.260732 5.278635 4.282408 37 H 1.084723 2.136000 3.387078 3.875506 3.403374 38 H 2.149670 1.084031 2.156238 3.408798 3.875632 39 H 3.875113 3.408974 2.155311 1.084138 2.150646 40 H 3.397181 3.875419 3.392464 2.145665 1.083807 41 H 8.332270 9.136753 8.770686 7.509918 6.517874 42 H 11.935867 12.948658 12.801991 11.617375 10.484446 43 H 11.011513 12.183050 12.309372 11.289485 10.019120 44 H 7.008776 8.169575 8.490044 7.733567 6.498915 45 H 5.361639 6.453590 6.740609 6.028570 4.845781 46 H 6.427411 7.413039 7.282421 6.126850 4.895368 47 H 6.781913 7.935289 8.076662 7.110715 5.798499 48 H 7.826845 8.927766 8.917588 7.806789 6.524814 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824152 2.432288 1.385550 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384696 32 H 5.540781 5.471691 6.257585 7.030376 7.084605 33 H 3.038449 3.522467 3.890474 3.874858 3.430478 34 H 3.200152 3.616438 5.002468 5.883953 5.639436 35 H 2.741856 4.021314 4.968904 5.020350 4.064578 36 H 7.287545 8.328405 9.606746 10.007806 9.164816 37 H 8.326379 9.168299 10.531959 11.147253 10.472211 38 H 10.062414 10.680560 12.066712 12.865813 12.365006 39 H 8.198352 8.280079 9.582897 10.695498 10.638731 40 H 5.936203 6.206475 7.557907 8.547993 8.358859 41 H 2.150525 1.082298 2.147180 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166140 43 H 3.410011 3.874755 3.381178 2.166664 1.083612 44 H 2.743356 3.986069 4.912561 4.963865 4.030674 45 H 3.457079 4.471198 5.688118 6.112646 5.416166 46 H 3.348601 3.696529 4.803848 5.520232 5.293097 47 H 4.008414 4.732352 5.658982 5.992656 5.437888 48 H 2.668311 3.178571 3.940606 4.284061 3.914594 31 32 33 34 35 31 C 0.000000 32 H 6.387128 0.000000 33 H 2.975596 4.164453 0.000000 34 H 4.435080 4.943916 4.908514 0.000000 35 H 2.795159 7.125475 4.727475 3.521262 0.000000 36 H 7.803594 8.848402 8.522569 5.294944 5.201024 37 H 9.090530 8.496075 9.251988 5.689655 6.804125 38 H 11.009136 9.252854 10.899834 7.070294 8.938507 39 H 9.472636 7.447799 9.512654 5.041684 8.089515 40 H 7.147407 6.504700 7.574792 2.790607 5.628671 41 H 3.371744 5.127975 4.106681 3.184371 4.515707 42 H 3.388299 7.790192 4.636786 6.936788 6.027327 43 H 2.134361 7.879007 3.949421 6.557289 4.532517 44 H 2.796474 5.164336 2.700438 3.627727 2.583761 45 H 4.097986 4.600109 3.801257 2.521766 3.093848 46 H 4.290356 7.312767 6.170739 2.632712 3.062787 47 H 4.443577 8.541683 6.760751 3.904566 2.515624 48 H 3.114251 7.776438 5.645488 3.731965 2.484139 36 37 38 39 40 36 H 0.000000 37 H 2.306141 0.000000 38 H 4.709955 2.464867 0.000000 39 H 6.292970 4.959579 4.301173 0.000000 40 H 4.751923 4.297531 4.959420 2.479878 0.000000 41 H 8.260563 8.870333 10.178204 7.461097 5.545924 42 H 11.070019 12.230354 13.939988 11.681286 9.573475 43 H 9.652070 11.092780 13.090144 11.586756 9.264990 44 H 5.958063 7.007098 8.971879 8.262530 6.071499 45 H 4.827709 5.470040 7.274814 6.601185 4.537660 46 H 5.805240 6.863055 8.440573 6.354968 4.010090 47 H 5.388749 6.970673 8.869143 7.527315 5.132200 48 H 6.710779 8.106386 9.919710 8.072603 5.681684 41 42 43 44 45 41 H 0.000000 42 H 4.286824 0.000000 43 H 4.957011 2.529591 0.000000 44 H 4.479962 5.961035 4.502699 0.000000 45 H 4.552113 7.167959 6.064816 1.778415 0.000000 46 H 3.525017 6.483667 6.129864 4.755641 4.375160 47 H 4.897472 6.913619 6.022611 4.918736 4.847415 48 H 3.518089 5.187038 4.626088 4.443802 4.750878 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775862 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361367 0.0722604 0.0650451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9195232276 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000075 -0.000009 0.000020 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2011. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 3033 2932. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2011. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1611 1394. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000234 -0.000003626 -0.000001614 2 9 -0.000001019 -0.000001322 -0.000000130 3 9 0.000001299 0.000003442 0.000001128 4 8 0.000000642 0.000000741 0.000000829 5 7 -0.000003206 0.000001294 0.000001455 6 7 -0.000001992 0.000001582 0.000001794 7 7 -0.000003553 0.000002751 0.000002845 8 7 0.000000812 -0.000001078 -0.000000804 9 7 0.000001132 0.000001228 0.000000065 10 6 -0.000002520 0.000002374 0.000001309 11 6 -0.000002885 0.000000698 0.000001120 12 6 -0.000000723 -0.000000450 -0.000000063 13 6 -0.000000701 -0.000000221 0.000000510 14 6 0.000001613 -0.000000426 -0.000000613 15 6 0.000001720 -0.000001008 -0.000000956 16 6 0.000000023 -0.000001972 -0.000000655 17 6 -0.000000141 -0.000003025 -0.000001096 18 6 0.000000426 -0.000001671 -0.000001388 19 6 0.000001122 0.000000763 -0.000000015 20 6 0.000000363 -0.000001073 -0.000000364 21 6 0.000000024 -0.000001743 -0.000000830 22 6 0.000000190 -0.000001095 -0.000000731 23 6 0.000001014 -0.000000039 0.000000130 24 6 0.000001022 0.000000932 -0.000000554 25 6 0.000001799 -0.000000205 -0.000000449 26 6 0.000000134 0.000000600 -0.000000365 27 6 0.000000813 0.000001566 0.000000701 28 6 0.000000583 0.000002335 0.000000564 29 6 0.000000474 0.000001568 0.000000431 30 6 -0.000000250 0.000000150 0.000000439 31 6 -0.000000521 -0.000000311 -0.000000346 32 1 -0.000003185 0.000003272 0.000002579 33 1 -0.000002710 0.000001307 0.000001342 34 1 0.000000479 0.000000766 -0.000000196 35 1 0.000000226 -0.000001897 -0.000001026 36 1 -0.000000006 -0.000003888 -0.000001602 37 1 -0.000000485 -0.000002601 -0.000001072 38 1 -0.000000178 -0.000001611 -0.000000627 39 1 0.000002048 0.000001622 0.000000156 40 1 0.000001633 0.000000593 -0.000000275 41 1 0.000000955 0.000002487 0.000000755 42 1 0.000000389 0.000001865 0.000000776 43 1 -0.000000853 -0.000000375 0.000000150 44 1 -0.000002310 -0.000001027 0.000000104 45 1 -0.000001873 -0.000000692 0.000000256 46 1 0.000002776 -0.000000105 -0.000000892 47 1 0.000002766 -0.000001792 -0.000001648 48 1 0.000002398 -0.000000685 -0.000001128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003888 RMS 0.000001468 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 0.000000154 Search for a local minimum. Step number 54 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 54 DE= 8.82D-11 DEPred=-4.02D-11 R=-2.19D+00 Trust test=-2.19D+00 RLast= 1.98D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00146 0.00227 0.00293 0.00336 0.00674 Eigenvalues --- 0.00834 0.00990 0.01284 0.01377 0.01644 Eigenvalues --- 0.01713 0.01808 0.01893 0.02097 0.02101 Eigenvalues --- 0.02151 0.02160 0.02193 0.02196 0.02203 Eigenvalues --- 0.02207 0.02212 0.02223 0.02233 0.02241 Eigenvalues --- 0.02264 0.02272 0.02275 0.02290 0.02438 Eigenvalues --- 0.02481 0.02489 0.02988 0.03724 0.04565 Eigenvalues --- 0.04781 0.05143 0.05418 0.05565 0.05578 Eigenvalues --- 0.05665 0.06002 0.06642 0.06882 0.07377 Eigenvalues --- 0.07780 0.08432 0.08619 0.09452 0.12660 Eigenvalues --- 0.15243 0.15490 0.15924 0.15956 0.15986 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16011 Eigenvalues --- 0.16026 0.16071 0.16179 0.17183 0.17476 Eigenvalues --- 0.18931 0.19596 0.21400 0.22027 0.22063 Eigenvalues --- 0.22893 0.22964 0.23342 0.23649 0.24177 Eigenvalues --- 0.24607 0.24675 0.24852 0.24945 0.24989 Eigenvalues --- 0.25102 0.25359 0.25921 0.25995 0.27525 Eigenvalues --- 0.28396 0.29435 0.29615 0.30673 0.31391 Eigenvalues --- 0.33203 0.34279 0.34420 0.34589 0.34625 Eigenvalues --- 0.34712 0.34920 0.34975 0.35375 0.35444 Eigenvalues --- 0.35493 0.35515 0.35546 0.35587 0.35610 Eigenvalues --- 0.35690 0.35808 0.36090 0.36351 0.37724 Eigenvalues --- 0.38615 0.39212 0.40206 0.42275 0.42561 Eigenvalues --- 0.43149 0.43701 0.45831 0.46127 0.46638 Eigenvalues --- 0.46937 0.47023 0.47164 0.47466 0.47761 Eigenvalues --- 0.48057 0.49391 0.50398 0.51876 0.52544 Eigenvalues --- 0.53140 0.53721 0.54150 0.56299 0.60102 Eigenvalues --- 0.64870 0.68174 1.30679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-3.47769373D-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: 0.38144 0.61856 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003480 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 -0.00000 -0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 0.00000 0.00000 0.00000 0.00000 3.24509 R3 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R4 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 0.00000 0.00000 0.00000 0.00000 2.65472 R6 1.84069 -0.00000 -0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 0.00000 0.00000 0.00000 0.00000 2.54744 R8 2.54279 -0.00000 -0.00000 0.00000 -0.00000 2.54279 R9 2.73856 -0.00000 -0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 0.00000 0.00000 -0.00000 0.00000 2.49345 R11 2.56916 -0.00000 -0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 0.00000 0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 -0.00000 0.00000 -0.00000 0.00000 2.45928 R14 2.61010 -0.00000 -0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 -0.00000 -0.00000 0.00000 -0.00000 2.18792 R16 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R17 2.04379 0.00000 -0.00000 0.00000 -0.00000 2.04379 R18 2.92940 -0.00000 -0.00000 0.00000 -0.00000 2.92940 R19 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.94809 -0.00000 -0.00000 -0.00000 -0.00000 2.94809 R22 2.87996 0.00000 0.00000 0.00000 0.00000 2.87996 R23 2.89993 0.00000 0.00000 0.00000 0.00000 2.89993 R24 2.84705 0.00000 0.00000 0.00000 0.00000 2.84705 R25 2.06562 0.00000 0.00000 -0.00000 0.00000 2.06562 R26 2.06343 0.00000 0.00000 0.00000 0.00000 2.06343 R27 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58320 0.00000 -0.00000 0.00000 -0.00000 2.58320 R30 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R31 2.78605 -0.00000 -0.00000 0.00000 -0.00000 2.78605 R32 2.71805 -0.00000 0.00000 -0.00000 -0.00000 2.71805 R33 2.64731 -0.00000 -0.00000 0.00000 -0.00000 2.64731 R34 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R35 2.61895 -0.00000 0.00000 -0.00000 0.00000 2.61895 R36 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R37 2.64540 0.00000 -0.00000 -0.00000 -0.00000 2.64540 R38 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R39 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R40 2.62105 -0.00000 -0.00000 -0.00000 -0.00000 2.62105 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63477 -0.00000 -0.00000 -0.00000 -0.00000 2.63477 R44 2.63587 -0.00000 0.00000 0.00000 0.00000 2.63587 R45 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R46 2.04525 -0.00000 -0.00000 -0.00000 -0.00000 2.04525 R47 2.61831 -0.00000 -0.00000 -0.00000 -0.00000 2.61831 R48 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R49 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61670 -0.00000 -0.00000 -0.00000 -0.00000 2.61669 R51 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 A1 1.56220 0.00000 0.00000 0.00000 0.00000 1.56220 A2 1.87019 -0.00000 -0.00000 -0.00000 -0.00000 1.87019 A3 1.91396 -0.00000 -0.00000 -0.00000 -0.00000 1.91396 A4 2.11009 0.00000 0.00000 -0.00000 0.00000 2.11010 A5 2.25696 0.00000 -0.00000 -0.00000 -0.00000 2.25696 A6 1.79034 0.00000 -0.00000 -0.00000 -0.00000 1.79034 A7 1.78701 0.00000 0.00000 0.00000 0.00000 1.78701 A8 1.95474 -0.00000 -0.00000 -0.00000 -0.00000 1.95474 A9 2.00678 -0.00000 -0.00000 0.00000 -0.00000 2.00678 A10 2.12408 -0.00000 -0.00000 -0.00000 -0.00000 2.12408 A11 2.15231 0.00000 0.00000 0.00000 0.00000 2.15231 A12 1.92665 -0.00000 0.00000 -0.00000 0.00000 1.92665 A13 2.14307 0.00000 0.00000 0.00000 0.00000 2.14307 A14 2.21343 -0.00000 -0.00000 -0.00000 -0.00000 2.21343 A15 1.94488 0.00000 0.00000 0.00000 0.00000 1.94488 A16 1.90357 -0.00000 -0.00000 0.00000 -0.00000 1.90357 A17 1.85871 -0.00000 0.00000 0.00000 0.00000 1.85871 A18 1.93203 -0.00000 -0.00000 -0.00000 -0.00000 1.93203 A19 1.91832 -0.00000 -0.00000 -0.00000 -0.00000 1.91832 A20 1.90456 0.00000 -0.00000 -0.00000 -0.00000 1.90455 A21 1.91323 0.00000 0.00000 -0.00000 0.00000 1.91323 A22 1.93146 -0.00000 0.00000 0.00000 0.00000 1.93146 A23 1.86668 0.00000 0.00000 0.00000 0.00000 1.86668 A24 1.92012 -0.00000 -0.00000 -0.00000 -0.00000 1.92012 A25 1.90626 0.00000 0.00000 0.00000 0.00000 1.90626 A26 1.92525 0.00000 -0.00000 -0.00000 -0.00000 1.92525 A27 1.93770 0.00000 0.00000 0.00000 0.00000 1.93770 A28 1.92767 -0.00000 0.00000 0.00000 0.00000 1.92767 A29 1.88702 -0.00000 -0.00000 -0.00000 -0.00000 1.88702 A30 1.91087 -0.00000 -0.00000 -0.00000 -0.00000 1.91087 A31 1.91011 0.00000 0.00000 -0.00000 0.00000 1.91011 A32 1.88964 0.00000 0.00000 0.00000 0.00000 1.88964 A33 1.91705 -0.00000 -0.00000 -0.00000 -0.00000 1.91705 A34 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A35 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A36 1.90015 0.00000 0.00000 0.00000 0.00000 1.90015 A37 1.89871 -0.00000 -0.00000 -0.00000 -0.00000 1.89871 A38 1.89408 -0.00000 0.00000 0.00000 0.00000 1.89408 A39 1.98777 0.00000 0.00000 0.00000 0.00000 1.98777 A40 2.13580 0.00000 0.00000 0.00000 0.00000 2.13580 A41 2.15944 -0.00000 -0.00000 -0.00000 -0.00000 2.15943 A42 1.92602 -0.00000 -0.00000 -0.00000 -0.00000 1.92602 A43 2.11003 0.00000 0.00000 0.00000 0.00000 2.11003 A44 2.24688 0.00000 -0.00000 -0.00000 -0.00000 2.24687 A45 1.99397 0.00000 0.00000 0.00000 0.00000 1.99397 A46 2.08477 -0.00000 0.00000 -0.00000 0.00000 2.08477 A47 2.20436 -0.00000 -0.00000 -0.00000 -0.00000 2.20435 A48 2.11087 -0.00000 -0.00000 -0.00000 -0.00000 2.11087 A49 2.09072 -0.00000 -0.00000 -0.00000 -0.00000 2.09072 A50 2.08159 0.00000 0.00000 0.00000 0.00000 2.08159 A51 2.10532 -0.00000 -0.00000 -0.00000 -0.00000 2.10532 A52 2.09790 -0.00000 -0.00000 -0.00000 -0.00000 2.09789 A53 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A54 2.08665 -0.00000 -0.00000 0.00000 -0.00000 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-0.00135 D116 3.13938 -0.00000 -0.00000 -0.00000 -0.00000 3.13938 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 3.14050 -0.00000 0.00000 0.00000 0.00000 3.14050 D119 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D120 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 D121 3.13044 -0.00000 -0.00000 -0.00000 -0.00000 3.13044 D122 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D123 -0.01003 -0.00000 -0.00000 -0.00000 -0.00000 -0.01003 D124 -3.13907 0.00000 0.00000 0.00000 0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-8.091484D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963051 7.943663 6.660946 2 9 0 -2.017629 10.800376 2.891125 3 9 0 2.343926 9.541020 -0.062676 4 8 0 1.107467 8.410678 4.434447 5 7 0 1.136148 11.165382 5.059628 6 7 0 2.178843 10.894602 5.869995 7 7 0 2.712419 12.542380 4.419268 8 7 0 -0.481841 7.355701 6.489847 9 7 0 3.710796 4.230007 12.044738 10 6 0 3.096925 11.744528 5.450740 11 6 0 1.473350 12.143686 4.199499 12 6 0 -0.086398 10.390984 5.135923 13 6 0 -0.045357 9.171872 4.179310 14 6 0 -1.329325 8.305120 4.363568 15 6 0 -1.300540 7.076322 3.444790 16 6 0 -1.461616 7.858351 5.796301 17 6 0 -2.194842 7.254281 8.033343 18 6 0 -0.875558 7.013310 7.768706 19 6 0 2.937361 4.702967 11.324594 20 6 0 0.107872 6.426485 8.697201 21 6 0 -0.142402 6.376767 10.074661 22 6 0 0.779879 5.809638 10.939789 23 6 0 1.975704 5.289834 10.430396 24 6 0 2.242085 5.342135 9.058066 25 6 0 1.310298 5.908340 8.200771 26 6 0 0.057527 9.665800 2.741238 27 6 0 1.171731 9.358325 1.961516 28 6 0 1.260268 9.850192 0.668262 29 6 0 0.278755 10.647965 0.102631 30 6 0 -0.837668 10.960967 0.871631 31 6 0 -0.925920 10.468049 2.162609 32 1 0 4.074871 11.795182 5.907749 33 1 0 0.791965 12.527160 3.452263 34 1 0 0.984170 7.984369 5.301531 35 1 0 -2.195670 8.924081 4.116273 36 1 0 -2.751494 7.048886 8.935548 37 1 0 -1.056096 6.799187 10.478826 38 1 0 0.585227 5.774219 12.005612 39 1 0 3.171156 4.938465 8.671760 40 1 0 1.505882 5.946633 7.135446 41 1 0 1.964089 8.743465 2.368314 42 1 0 0.391092 11.011733 -0.911550 43 1 0 -1.638646 11.580994 0.486642 44 1 0 -0.933317 11.037691 4.900439 45 1 0 -0.173312 10.049993 6.169140 46 1 0 -0.411215 6.478192 3.653665 47 1 0 -2.187151 6.460173 3.608862 48 1 0 -1.280118 7.382860 2.396579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823503 0.000000 3 F 8.713360 5.416095 0.000000 4 O 4.663102 4.225958 4.799023 0.000000 5 N 5.454093 3.844730 5.507746 2.824901 0.000000 6 N 5.981030 5.147128 6.087366 3.062437 1.348047 7 N 7.640961 5.267177 5.406640 4.432500 2.188793 8 N 2.555656 5.212986 7.462984 2.804201 4.379165 9 N 9.344340 12.640144 13.291527 9.064870 10.174478 10 C 7.254962 5.796699 5.984998 4.013147 2.081592 11 C 6.586393 3.962734 5.069310 3.758247 1.345588 12 C 4.073107 2.989377 5.801237 2.416401 1.449184 13 C 4.022432 2.863792 4.882559 1.404818 2.478910 14 C 2.842122 2.977944 5.883185 2.440107 3.839812 15 C 3.722886 3.832667 5.626650 2.925478 5.026486 16 C 1.734703 4.171895 7.186177 2.959713 4.269370 17 C 1.717227 6.248888 9.559033 5.019417 5.935923 18 C 2.539747 6.279888 8.836568 4.123386 5.350305 19 C 8.189420 11.526219 12.386640 8.035531 9.179160 20 C 3.984813 7.573585 9.562202 4.807003 6.061883 21 C 4.697305 8.642221 10.906875 6.124621 7.050963 22 C 6.072239 9.874944 11.722785 7.013715 7.961609 23 C 6.755950 10.156446 11.327521 6.815050 8.004503 24 C 6.293455 9.271931 10.041361 5.664024 7.149882 25 C 4.977461 7.949809 9.085665 4.526371 6.126467 26 C 5.239633 2.369810 3.620101 2.354711 2.964304 27 C 6.417347 3.621561 2.346225 2.649067 3.586784 28 C 7.575192 4.072908 1.343195 4.034811 4.585763 29 C 7.799619 3.615565 2.348954 4.945387 5.057139 30 C 6.865678 2.344451 3.607177 4.793869 4.634334 31 C 5.545941 1.353885 4.062410 3.678136 3.623688 32 H 8.058154 6.870823 6.612366 4.736135 3.122827 33 H 6.738266 3.345217 4.866252 4.243778 2.134601 34 H 4.174952 4.769775 5.748636 0.974052 3.193815 35 H 2.832923 2.247925 6.200980 3.357905 4.124846 36 H 2.453405 7.151733 10.636826 6.083253 6.861637 37 H 4.418428 8.631759 11.410568 6.619095 7.296390 38 H 6.772165 10.728979 12.764223 8.034065 8.809929 39 H 7.120610 9.731456 9.907482 5.854050 7.480859 40 H 4.917789 7.347667 8.089183 3.677723 5.628593 41 H 6.583547 4.512016 2.586519 2.261295 3.714072 42 H 8.832102 4.506323 2.587884 5.988186 6.019442 43 H 7.287404 2.556273 4.508229 5.759966 5.365111 44 H 4.097830 2.295515 6.132932 3.359039 2.079504 45 H 3.530034 3.835357 6.740257 2.708673 2.046899 46 H 4.207519 4.673682 5.548235 2.578860 5.132330 47 H 3.481089 4.402414 6.595640 3.916703 5.940373 48 H 4.618614 3.530993 4.882549 3.303011 5.218970 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470713 6.433679 0.000000 9 N 9.213640 11.324315 7.629219 0.000000 10 C 1.319479 1.359539 5.757526 10.016271 0.000000 11 C 2.201929 1.320056 5.656259 11.365750 2.088283 12 C 2.433888 3.602149 3.347002 10.005401 3.473433 13 C 3.282268 4.361563 2.971124 10.019765 4.255470 14 C 4.613240 5.856037 2.478041 10.050361 5.709918 15 C 5.706749 6.850637 3.165547 10.352493 6.719648 16 C 4.741012 6.423311 1.301393 8.886040 6.000174 17 C 6.087785 8.068875 2.308038 7.753327 7.405062 18 C 5.291398 7.393438 1.381205 6.860457 6.598334 19 C 8.286395 10.449427 6.488661 1.157800 9.171216 20 C 5.678563 7.904969 2.466499 5.386240 6.910537 21 C 6.593802 8.840150 3.731545 4.830830 7.790170 22 C 7.315516 9.569834 4.876909 3.508051 8.409595 23 C 7.228551 9.448589 5.082840 2.596128 8.229046 24 C 6.402943 8.578064 4.250878 3.509153 7.398256 25 C 5.572225 7.763775 2.869474 4.832730 6.694460 26 C 3.974803 4.258984 4.436163 11.377581 4.571701 27 C 4.318638 4.307258 5.220209 11.593873 4.644892 28 C 5.384478 4.840110 6.568735 12.923459 5.462043 29 C 6.077307 5.305175 7.225928 13.985100 6.143843 30 C 5.838441 5.262102 6.684976 13.814220 6.087958 31 C 4.854504 4.757401 5.348729 12.572541 5.350185 32 H 2.099379 2.151779 6.388384 9.748183 1.080648 33 H 3.230186 2.150226 6.131352 12.296054 3.149486 34 H 3.196849 4.953856 1.989097 8.185387 4.315644 35 H 5.108312 6.105180 3.321277 10.944461 6.143881 36 H 6.963862 8.968256 3.350659 7.705475 8.270245 37 H 6.962655 9.159924 4.068345 5.637023 8.184475 38 H 8.148848 10.386798 5.836385 3.486446 9.215181 39 H 6.656586 8.724314 4.893686 3.488568 7.530137 40 H 5.151372 7.234447 2.520578 5.648859 6.243815 41 H 4.115250 4.381570 4.989539 10.819218 4.448712 42 H 7.014210 6.012409 8.301160 14.995922 6.952500 43 H 6.635123 5.943196 7.431673 14.705208 6.862554 44 H 3.262830 3.973287 4.035728 10.906575 4.128596 45 H 2.517039 4.195413 2.730797 9.136804 3.752599 46 H 5.578996 6.864227 2.969669 9.615374 6.578056 47 H 6.621086 7.852120 3.465563 10.532019 7.696647 48 H 6.030039 6.830247 4.170471 11.310910 6.892790 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337448 1.550170 0.000000 14 C 4.755680 2.547985 1.560059 0.000000 15 C 5.825996 3.914211 2.550752 1.534577 0.000000 16 C 5.433958 2.956612 2.519085 1.506594 2.483368 17 C 7.215281 4.762298 4.811550 3.914158 4.678276 18 C 6.676628 4.354652 4.269940 3.670101 4.345208 19 C 10.405509 8.932878 8.939956 8.923901 9.256562 20 C 7.401367 5.332700 5.288853 4.937123 5.476653 21 C 8.389609 6.364606 6.525121 6.143608 6.766524 22 C 9.275375 7.444732 7.595375 7.343219 7.880840 23 C 9.276407 7.635800 7.630923 7.538009 7.919849 24 C 8.393910 6.804110 6.610714 6.600951 6.860500 25 C 7.410554 5.606973 5.353559 5.237967 5.549776 26 C 3.204840 2.506216 1.524008 2.531158 3.007445 27 C 3.585774 3.567371 2.536667 3.624139 3.676923 28 C 4.216059 4.697442 3.806866 4.769542 4.686278 29 C 4.522009 5.053059 4.347782 5.121565 5.140120 30 C 4.220703 4.367319 3.843092 4.414620 4.682506 31 C 3.565554 3.090523 2.553928 3.112108 3.645290 32 H 3.131690 4.459109 5.181267 6.615917 7.564975 33 H 1.081526 2.858230 3.533788 4.812065 5.838687 34 H 4.330553 2.639192 1.931184 2.516926 3.080899 35 H 4.882058 2.764148 2.165461 1.093078 2.160176 36 H 8.138578 5.719222 5.869587 4.950120 5.679299 37 H 8.625063 6.510601 6.806991 6.303877 7.043736 38 H 10.114064 8.304109 8.555273 8.274770 8.862238 39 H 8.648634 7.269372 6.960589 7.081611 7.203313 40 H 6.857427 5.126958 4.641901 4.613477 4.772121 41 H 3.893015 3.818177 2.738816 3.875534 3.820467 42 H 5.345599 6.097972 5.430693 6.173529 6.109564 43 H 4.877136 5.043948 4.688095 5.085035 5.399724 44 H 2.739816 1.091309 2.188556 2.812826 4.236296 45 H 3.312783 1.091497 2.178737 2.764242 4.187534 46 H 5.995610 4.196729 2.768766 2.164384 1.091919 47 H 6.786047 4.711300 3.502286 2.170087 1.092080 48 H 5.787709 4.240021 2.811286 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737537 6.609164 5.702664 0.000000 20 C 3.595658 2.535438 1.474314 4.228442 0.000000 21 C 4.715908 3.024817 2.502026 3.721408 1.400894 22 C 5.973023 4.402657 3.774264 2.455102 2.421011 23 C 6.315639 5.195995 4.264347 1.438328 2.790114 24 C 5.539662 4.938894 3.764966 2.455422 2.420930 25 C 4.155422 3.758403 2.487088 3.722705 1.400266 26 C 3.861098 6.236583 5.760363 10.324590 6.780058 27 C 4.887742 7.254509 6.588926 10.604577 7.422731 28 C 6.137823 8.539377 7.938889 11.952573 8.804184 29 C 6.574855 8.973961 8.562235 12.974731 9.576885 30 C 5.853880 8.177503 7.947016 12.754523 9.093685 31 C 4.505686 6.812047 6.585292 11.493610 7.752667 32 H 6.794391 8.027903 7.129951 8.996425 7.234710 33 H 5.689545 7.596746 7.198253 11.304615 8.074378 34 H 2.498510 4.254638 3.238595 7.131609 3.837378 35 H 2.120639 4.258130 4.328280 9.804372 5.703437 36 H 3.489110 1.079825 2.209507 6.601057 2.936012 37 H 4.817916 2.735733 2.724553 4.588809 2.160536 38 H 6.862122 5.069348 4.649797 2.672808 3.405717 39 H 6.185190 5.879159 4.636419 2.673509 3.405666 40 H 3.775450 4.026353 2.685159 4.598348 2.150295 41 H 4.926457 7.183797 6.342024 9.873593 6.990619 42 H 7.640132 10.040748 9.640469 14.000259 10.650484 43 H 6.487055 8.716794 8.629861 13.627484 9.850511 44 H 3.345126 5.071560 4.942260 9.817365 6.063225 45 H 2.569442 3.921459 3.503313 8.052682 4.427185 46 H 2.756641 4.792204 4.175587 8.556141 5.070442 47 H 2.695587 4.495187 4.396651 9.427668 5.582066 48 H 3.437607 5.711950 5.399999 10.231248 6.522194 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791004 2.428474 1.398923 0.000000 25 C 2.416862 2.791649 2.407601 1.387000 0.000000 26 C 8.039702 9.088895 9.052714 7.960445 6.744957 27 C 8.742984 9.662097 9.429790 8.224139 7.130912 28 C 10.124846 11.048128 10.798518 9.574725 8.501729 29 C 10.856422 11.878743 11.758059 10.592748 9.439704 30 C 10.305049 11.424555 11.465025 10.395858 9.157461 31 C 8.941647 10.082134 10.177899 9.157432 7.889931 32 H 8.031673 8.485584 8.196365 7.411169 6.896066 33 H 9.086062 10.059239 10.122967 9.227809 8.162461 34 H 5.161038 6.046581 5.877833 4.761859 3.580761 35 H 6.797581 8.069326 8.395014 7.546212 6.170059 36 H 2.925181 4.245388 5.260726 5.278621 4.282394 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408798 3.875633 39 H 3.875114 3.408974 2.155312 1.084138 2.150646 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332248 9.136733 8.770683 7.509934 6.517894 42 H 11.935844 12.948637 12.801987 11.617390 10.484463 43 H 11.011487 12.183025 12.309365 11.289497 10.019135 44 H 7.008733 8.169537 8.490035 7.733589 6.498942 45 H 5.361589 6.453548 6.740600 6.028595 4.845814 46 H 6.427420 7.413047 7.282421 6.126840 4.895356 47 H 6.781925 7.935298 8.076656 7.110693 5.798474 48 H 7.826849 8.927769 8.917587 7.806784 6.524808 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540768 5.471677 6.257571 7.030362 7.084591 33 H 3.038476 3.522508 3.890518 3.874893 3.430500 34 H 3.200153 3.616440 5.002471 5.883954 5.639437 35 H 2.741853 4.021310 4.968900 5.020346 4.064575 36 H 7.287545 8.328405 9.606746 10.007807 9.164816 37 H 8.326337 9.168259 10.531920 11.147212 10.472168 38 H 10.062380 10.680528 12.066680 12.865780 12.364972 39 H 8.198383 8.280112 9.582930 10.695530 10.638760 40 H 5.936244 6.206517 7.557947 8.548032 8.358896 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166664 1.083613 44 H 2.743356 3.986071 4.912564 4.963866 4.030673 45 H 3.457080 4.471202 5.688122 6.112648 5.416165 46 H 3.348595 3.696520 4.803839 5.520228 5.293094 47 H 4.008415 4.732349 5.658980 5.992658 5.437893 48 H 2.668314 3.178570 3.940605 4.284063 3.914598 31 32 33 34 35 31 C 0.000000 32 H 6.387117 0.000000 33 H 2.975613 4.164453 0.000000 34 H 4.435081 4.943907 4.908531 0.000000 35 H 2.795157 7.125467 4.727478 3.521261 0.000000 36 H 7.803595 8.848398 8.522558 5.294940 5.201029 37 H 9.090487 8.495971 9.251896 5.689615 6.804108 38 H 11.009101 9.252759 10.899758 7.070263 8.938495 39 H 9.472665 7.447887 9.512727 5.041714 8.089525 40 H 7.147444 6.504803 7.574882 2.790662 5.628684 41 H 3.371744 5.127960 4.106722 3.184373 4.515703 42 H 3.388299 7.790177 4.636819 6.936790 6.027324 43 H 2.134360 7.878994 3.949432 6.557289 4.532514 44 H 2.796472 5.164341 2.700431 3.627727 2.583756 45 H 4.097984 4.600116 3.801254 2.521767 3.093844 46 H 4.290353 7.312745 6.170755 2.632705 3.062786 47 H 4.443582 8.541669 6.760768 3.904559 2.515628 48 H 3.114256 7.776426 5.645513 3.731966 2.484139 36 37 38 39 40 36 H 0.000000 37 H 2.306173 0.000000 38 H 4.709966 2.464869 0.000000 39 H 6.292952 4.959580 4.301173 0.000000 40 H 4.751903 4.297531 4.959421 2.479880 0.000000 41 H 8.260562 8.870295 10.178173 7.461131 5.545968 42 H 11.070020 12.230313 13.939955 11.681317 9.573512 43 H 9.652069 11.092735 13.090108 11.586783 9.265024 44 H 5.958056 7.007024 8.971823 8.262574 6.071558 45 H 4.827699 5.469958 7.274753 6.601234 4.537730 46 H 5.805246 6.863070 8.440586 6.354952 4.010064 47 H 5.388752 6.970697 8.869161 7.527283 5.132154 48 H 6.710782 8.106391 9.919716 8.072596 5.681673 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479965 5.961036 4.502696 0.000000 45 H 4.552118 7.167961 6.064813 1.778415 0.000000 46 H 3.525005 6.483663 6.129862 4.755635 4.375154 47 H 4.897466 6.913621 6.022618 4.918733 4.847409 48 H 3.518086 5.187040 4.626092 4.443801 4.750877 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361365 0.0722604 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9197747514 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000047 0.000005 -0.000012 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3282. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3506 3328. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3282. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2394 2197. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 A.U. after 4 cycles NFock= 4 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 0.000000063 -0.000003390 -0.000001527 2 9 -0.000001053 -0.000001410 -0.000000306 3 9 0.000001359 0.000003429 0.000001110 4 8 0.000000535 0.000000964 0.000000275 5 7 -0.000002281 0.000000822 0.000001142 6 7 -0.000002327 0.000001605 0.000001392 7 7 -0.000003218 0.000002471 0.000002197 8 7 0.000000704 -0.000001022 -0.000000685 9 7 0.000001203 0.000001230 0.000000149 10 6 -0.000002956 0.000002523 0.000002037 11 6 -0.000002851 0.000001410 0.000001511 12 6 -0.000001549 -0.000000313 0.000000366 13 6 -0.000000082 0.000000082 0.000000026 14 6 0.000000670 -0.000001241 -0.000000757 15 6 0.000002170 -0.000000916 -0.000001072 16 6 0.000000434 -0.000001749 -0.000000927 17 6 -0.000000013 -0.000003063 -0.000001380 18 6 0.000000449 -0.000001765 -0.000000993 19 6 0.000001132 0.000000678 0.000000017 20 6 0.000000599 -0.000001162 -0.000000631 21 6 0.000000018 -0.000001736 -0.000000814 22 6 0.000000229 -0.000001165 -0.000000599 23 6 0.000000921 0.000000076 -0.000000228 24 6 0.000001447 0.000000718 -0.000000122 25 6 0.000001262 0.000000107 -0.000000408 26 6 0.000000064 0.000000556 0.000000194 27 6 0.000000674 0.000001779 0.000000572 28 6 0.000000736 0.000002225 0.000000801 29 6 0.000000260 0.000001493 0.000000583 30 6 -0.000000322 0.000000241 0.000000203 31 6 -0.000000365 -0.000000244 0.000000051 32 1 -0.000003202 0.000003312 0.000002479 33 1 -0.000002860 0.000001006 0.000001320 34 1 0.000000553 0.000000653 0.000000112 35 1 0.000000186 -0.000001941 -0.000000939 36 1 -0.000000054 -0.000003849 -0.000001707 37 1 -0.000000488 -0.000002728 -0.000001086 38 1 -0.000000188 -0.000001661 -0.000000673 39 1 0.000001983 0.000001693 0.000000145 40 1 0.000001664 0.000000613 -0.000000255 41 1 0.000001082 0.000002380 0.000000739 42 1 0.000000352 0.000001881 0.000000740 43 1 -0.000000754 -0.000000381 0.000000065 44 1 -0.000002082 -0.000001002 0.000000172 45 1 -0.000001714 -0.000000656 0.000000249 46 1 0.000002626 -0.000000165 -0.000000901 47 1 0.000002665 -0.000001781 -0.000001638 48 1 0.000002321 -0.000000606 -0.000001000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003849 RMS 0.000001443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000101 RMS 0.000000022 Search for a local minimum. Step number 55 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 55 DE= -7.32D-11 DEPred=-8.09D-11 R= 9.05D-01 Trust test= 9.05D-01 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 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00159 0.00189 0.00288 0.00327 0.00687 Eigenvalues --- 0.00870 0.00993 0.01280 0.01402 0.01637 Eigenvalues --- 0.01707 0.01808 0.01891 0.02094 0.02101 Eigenvalues --- 0.02151 0.02160 0.02192 0.02196 0.02202 Eigenvalues --- 0.02206 0.02212 0.02222 0.02233 0.02240 Eigenvalues --- 0.02266 0.02272 0.02278 0.02289 0.02434 Eigenvalues --- 0.02472 0.02489 0.02981 0.03766 0.04570 Eigenvalues --- 0.04822 0.05146 0.05437 0.05560 0.05569 Eigenvalues --- 0.05665 0.06011 0.06631 0.06879 0.07538 Eigenvalues --- 0.07774 0.08436 0.08650 0.09515 0.12670 Eigenvalues --- 0.15186 0.15569 0.15945 0.15965 0.15987 Eigenvalues --- 0.16000 0.16002 0.16003 0.16008 0.16012 Eigenvalues --- 0.16037 0.16066 0.16193 0.17173 0.17465 Eigenvalues --- 0.18901 0.19814 0.21449 0.22023 0.22046 Eigenvalues --- 0.22806 0.22953 0.23334 0.23665 0.24098 Eigenvalues --- 0.24610 0.24663 0.24890 0.24943 0.24988 Eigenvalues --- 0.25096 0.25392 0.25939 0.26172 0.27448 Eigenvalues --- 0.28554 0.29417 0.29607 0.30693 0.31450 Eigenvalues --- 0.33196 0.34257 0.34343 0.34571 0.34624 Eigenvalues --- 0.34716 0.34915 0.34974 0.35373 0.35451 Eigenvalues --- 0.35494 0.35523 0.35546 0.35587 0.35604 Eigenvalues --- 0.35694 0.35813 0.36089 0.36295 0.37777 Eigenvalues --- 0.38683 0.39495 0.40242 0.42320 0.42558 Eigenvalues --- 0.43155 0.43767 0.45831 0.46131 0.46628 Eigenvalues --- 0.46915 0.47043 0.47244 0.47457 0.47731 Eigenvalues --- 0.48059 0.49404 0.50478 0.51876 0.52425 Eigenvalues --- 0.53235 0.53726 0.54173 0.56381 0.60112 Eigenvalues --- 0.64872 0.68276 1.30615 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-8.77703638D-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: 0.91590 0.08410 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001718 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 0.00000 0.00000 3.27811 R2 3.24509 -0.00000 -0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 0.00000 -0.00000 0.00000 0.00000 2.55847 R4 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 0.00000 -0.00000 0.00000 0.00000 2.65472 R6 1.84069 -0.00000 0.00000 0.00000 0.00000 1.84069 R7 2.54744 -0.00000 -0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 0.00000 0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 -0.00000 0.00000 -0.00000 0.00000 2.73856 R10 2.49345 -0.00000 -0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 0.00000 -0.00000 -0.00000 -0.00000 2.45928 R14 2.61010 0.00000 0.00000 0.00000 0.00000 2.61010 R15 2.18792 -0.00000 0.00000 -0.00000 0.00000 2.18792 R16 2.04213 -0.00000 -0.00000 -0.00000 -0.00000 2.04213 R17 2.04379 0.00000 0.00000 0.00000 0.00000 2.04379 R18 2.92940 -0.00000 0.00000 0.00000 0.00000 2.92940 R19 2.06227 0.00000 -0.00000 -0.00000 -0.00000 2.06227 R20 2.06263 0.00000 -0.00000 -0.00000 -0.00000 2.06263 R21 2.94809 0.00000 0.00000 -0.00000 -0.00000 2.94808 R22 2.87996 -0.00000 -0.00000 0.00000 -0.00000 2.87996 R23 2.89993 -0.00000 -0.00000 0.00000 0.00000 2.89993 R24 2.84705 0.00000 -0.00000 0.00000 0.00000 2.84705 R25 2.06562 0.00000 -0.00000 0.00000 0.00000 2.06562 R26 2.06343 -0.00000 -0.00000 0.00000 0.00000 2.06343 R27 2.06373 -0.00000 0.00000 -0.00000 0.00000 2.06373 R28 2.06416 0.00000 -0.00000 0.00000 -0.00000 2.06416 R29 2.58320 0.00000 0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 -0.00000 -0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 0.00000 0.00000 0.00000 0.00000 2.78605 R32 2.71805 0.00000 0.00000 0.00000 0.00000 2.71805 R33 2.64731 -0.00000 0.00000 -0.00000 0.00000 2.64731 R34 2.64612 0.00000 -0.00000 0.00000 0.00000 2.64612 R35 2.61895 0.00000 -0.00000 0.00000 0.00000 2.61895 R36 2.04983 -0.00000 -0.00000 -0.00000 -0.00000 2.04983 R37 2.64540 0.00000 0.00000 0.00000 0.00000 2.64540 R38 2.04852 0.00000 -0.00000 0.00000 0.00000 2.04852 R39 2.64358 0.00000 -0.00000 0.00000 0.00000 2.64358 R40 2.62105 0.00000 0.00000 0.00000 0.00000 2.62105 R41 2.04872 0.00000 -0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 -0.00000 0.00000 0.00000 2.04810 R43 2.63477 -0.00000 0.00000 -0.00000 0.00000 2.63477 R44 2.63587 -0.00000 -0.00000 -0.00000 -0.00000 2.63587 R45 2.62003 -0.00000 -0.00000 -0.00000 -0.00000 2.62003 R46 2.04525 0.00000 0.00000 0.00000 0.00000 2.04525 R47 2.61831 -0.00000 0.00000 -0.00000 -0.00000 2.61831 R48 2.62919 -0.00000 -0.00000 -0.00000 -0.00000 2.62919 R49 2.04712 -0.00000 0.00000 -0.00000 0.00000 2.04712 R50 2.61669 0.00000 0.00000 0.00000 0.00000 2.61669 R51 2.04773 0.00000 -0.00000 0.00000 -0.00000 2.04773 A1 1.56220 0.00000 -0.00000 0.00000 -0.00000 1.56220 A2 1.87019 -0.00000 0.00000 -0.00000 -0.00000 1.87019 A3 1.91396 -0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11010 0.00000 -0.00000 0.00000 0.00000 2.11010 A5 2.25696 -0.00000 0.00000 -0.00000 -0.00000 2.25696 A6 1.79034 0.00000 0.00000 -0.00000 -0.00000 1.79034 A7 1.78701 0.00000 -0.00000 -0.00000 -0.00000 1.78701 A8 1.95474 -0.00000 0.00000 0.00000 0.00000 1.95474 A9 2.00678 -0.00000 0.00000 0.00000 0.00000 2.00678 A10 2.12408 0.00000 0.00000 -0.00000 0.00000 2.12408 A11 2.15231 -0.00000 -0.00000 -0.00000 -0.00000 2.15231 A12 1.92665 -0.00000 -0.00000 0.00000 0.00000 1.92665 A13 2.14307 0.00000 -0.00000 0.00000 -0.00000 2.14307 A14 2.21343 0.00000 0.00000 -0.00000 0.00000 2.21343 A15 1.94488 -0.00000 -0.00000 0.00000 -0.00000 1.94488 A16 1.90357 0.00000 0.00000 -0.00000 -0.00000 1.90357 A17 1.85871 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 0.000079 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.649260D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963062 7.943633 6.660935 2 9 0 -2.017625 10.800387 2.891134 3 9 0 2.343918 9.541019 -0.062681 4 8 0 1.107463 8.410667 4.434440 5 7 0 1.136159 11.165369 5.059630 6 7 0 2.178856 10.894579 5.869991 7 7 0 2.712434 12.542363 4.419272 8 7 0 -0.481843 7.355704 6.489846 9 7 0 3.710806 4.230047 12.044750 10 6 0 3.096940 11.744503 5.450737 11 6 0 1.473361 12.143677 4.199506 12 6 0 -0.086391 10.390976 5.135926 13 6 0 -0.045358 9.171868 4.179309 14 6 0 -1.329330 8.305122 4.363567 15 6 0 -1.300554 7.076328 3.444782 16 6 0 -1.461621 7.858345 5.796297 17 6 0 -2.194851 7.254253 8.033332 18 6 0 -0.875563 7.013301 7.768701 19 6 0 2.937369 4.702998 11.324603 20 6 0 0.107870 6.426486 8.697200 21 6 0 -0.142410 6.376760 10.074658 22 6 0 0.779874 5.809641 10.939790 23 6 0 1.975708 5.289854 10.430402 24 6 0 2.242095 5.342163 9.058073 25 6 0 1.310306 5.908358 8.200775 26 6 0 0.057525 9.665801 2.741239 27 6 0 1.171726 9.358323 1.961512 28 6 0 1.260262 9.850194 0.668260 29 6 0 0.278752 10.647974 0.102635 30 6 0 -0.837668 10.960979 0.871639 31 6 0 -0.925919 10.468057 2.162615 32 1 0 4.074888 11.795149 5.907742 33 1 0 0.791975 12.527159 3.452276 34 1 0 0.984168 7.984362 5.301527 35 1 0 -2.195672 8.924088 4.116276 36 1 0 -2.751506 7.048846 8.935532 37 1 0 -1.056112 6.799167 10.478819 38 1 0 0.585216 5.774216 12.005612 39 1 0 3.171175 4.938507 8.671771 40 1 0 1.505895 5.946658 7.135450 41 1 0 1.964081 8.743457 2.368307 42 1 0 0.391089 11.011745 -0.911546 43 1 0 -1.638643 11.581012 0.486653 44 1 0 -0.933308 11.037688 4.900446 45 1 0 -0.173304 10.049982 6.169142 46 1 0 -0.411231 6.478192 3.653652 47 1 0 -2.187167 6.460182 3.608854 48 1 0 -1.280134 7.382871 2.396572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823514 0.000000 3 F 8.713362 5.416095 0.000000 4 O 4.663107 4.225958 4.799022 0.000000 5 N 5.454115 3.844729 5.507746 2.824901 0.000000 6 N 5.981053 5.147127 6.087361 3.062435 1.348047 7 N 7.640983 5.267176 5.406641 4.432502 2.188793 8 N 2.555657 5.212983 7.462984 2.804199 4.379154 9 N 9.344341 12.640133 13.291527 9.064866 10.174448 10 C 7.254985 5.796697 5.984995 4.013146 2.081592 11 C 6.586414 3.962732 5.069313 3.758250 1.345588 12 C 4.073128 2.989376 5.801237 2.416401 1.449184 13 C 4.022440 2.863792 4.882559 1.404818 2.478910 14 C 2.842121 2.977945 5.883184 2.440107 3.839812 15 C 3.722873 3.832666 5.626648 2.925479 5.026486 16 C 1.734704 4.171896 7.186177 2.959713 4.269373 17 C 1.717227 6.248894 9.559035 5.019422 5.935938 18 C 2.539747 6.279887 8.836569 4.123387 5.350304 19 C 8.189420 11.526209 12.386641 8.035528 9.179133 20 C 3.984813 7.573581 9.562203 4.807003 6.061872 21 C 4.697305 8.642217 10.906879 6.124624 7.050959 22 C 6.072239 9.874938 11.722789 7.013717 7.961598 23 C 6.755950 10.156437 11.327522 6.815048 8.004480 24 C 6.293455 9.271923 10.041360 5.664017 7.149850 25 C 4.977461 7.949802 9.085663 4.526364 6.126441 26 C 5.239639 2.369810 3.620101 2.354711 2.964303 27 C 6.417350 3.621561 2.346225 2.649066 3.586783 28 C 7.575195 4.072907 1.343195 4.034811 4.585762 29 C 7.799623 3.615565 2.348954 4.945386 5.057138 30 C 6.865685 2.344451 3.607177 4.793869 4.634333 31 C 5.545948 1.353885 4.062410 3.678136 3.623687 32 H 8.058177 6.870821 6.612360 4.736133 3.122827 33 H 6.738286 3.345216 4.866259 4.243782 2.134601 34 H 4.174958 4.769774 5.748636 0.974052 3.193810 35 H 2.832925 2.247926 6.200981 3.357905 4.124846 36 H 2.453405 7.151740 10.636828 6.083258 6.861656 37 H 4.418427 8.631757 11.410573 6.619102 7.296395 38 H 6.772165 10.728973 12.764228 8.034068 8.809922 39 H 7.120611 9.731445 9.907478 5.854039 7.480819 40 H 4.917789 7.347659 8.089178 3.677709 5.628559 41 H 6.583549 4.512016 2.586519 2.261295 3.714072 42 H 8.832106 4.506323 2.587885 5.988185 6.019441 43 H 7.287411 2.556273 4.508229 5.759966 5.365110 44 H 4.097853 2.295515 6.132932 3.359039 2.079503 45 H 3.530059 3.835357 6.740257 2.708673 2.046899 46 H 4.207506 4.673682 5.548232 2.578860 5.132330 47 H 3.481068 4.402413 6.595639 3.916704 5.940373 48 H 4.618602 3.530991 4.882548 3.303012 5.218969 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470701 6.433670 0.000000 9 N 9.213604 11.324278 7.629220 0.000000 10 C 1.319479 1.359539 5.757516 10.016231 0.000000 11 C 2.201929 1.320056 5.656250 11.365719 2.088283 12 C 2.433888 3.602149 3.346992 10.005379 3.473433 13 C 3.282266 4.361563 2.971120 10.019757 4.255469 14 C 4.613239 5.856037 2.478042 10.050363 5.709917 15 C 5.706748 6.850638 3.165557 10.352511 6.719648 16 C 4.741014 6.423313 1.301393 8.886040 6.000176 17 C 6.087801 8.068890 2.308038 7.753327 7.405079 18 C 5.291397 7.393438 1.381205 6.860457 6.598333 19 C 8.286362 10.449394 6.488662 1.157800 9.171180 20 C 5.678551 7.904958 2.466499 5.386240 6.910525 21 C 6.593799 8.840147 3.731544 4.830830 7.790167 22 C 7.315504 9.569822 4.876909 3.508051 8.409583 23 C 7.228523 9.448562 5.082840 2.596128 8.229016 24 C 6.402904 8.578028 4.250879 3.509153 7.398215 25 C 5.572192 7.763746 2.869474 4.832730 6.694427 26 C 3.974800 4.258984 4.436161 11.377575 4.571699 27 C 4.318634 4.307258 5.220208 11.593870 4.644889 28 C 5.384474 4.840110 6.568734 12.923457 5.462040 29 C 6.077303 5.305174 7.225927 13.985096 6.143839 30 C 5.838438 5.262100 6.684974 13.814213 6.087955 31 C 4.854502 4.757400 5.348726 12.572533 5.350183 32 H 2.099379 2.151779 6.388373 9.748139 1.080648 33 H 3.230186 2.150226 6.131344 12.296026 3.149486 34 H 3.196841 4.953852 1.989095 8.185383 4.315638 35 H 5.108312 6.105180 3.321276 10.944460 6.143881 36 H 6.963883 8.968276 3.350659 7.705474 8.270267 37 H 6.962665 9.159932 4.068344 5.637023 8.184485 38 H 8.148843 10.386791 5.836385 3.486446 9.215176 39 H 6.656534 8.724266 4.893687 3.488568 7.530083 40 H 5.151328 7.234410 2.520579 5.648859 6.243772 41 H 4.115246 4.381572 4.989538 10.819218 4.448710 42 H 7.014206 6.012407 8.301159 14.995918 6.952496 43 H 6.635120 5.943194 7.431671 14.705200 6.862551 44 H 3.262830 3.973286 4.035718 10.906551 4.128596 45 H 2.517040 4.195413 2.730784 9.136779 3.752599 46 H 5.578995 6.864228 2.969682 9.615398 6.578055 47 H 6.621085 7.852120 3.465574 10.532043 7.696647 48 H 6.030037 6.830247 4.170479 11.310929 6.892788 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337449 1.550170 0.000000 14 C 4.755681 2.547985 1.560059 0.000000 15 C 5.825997 3.914212 2.550751 1.534577 0.000000 16 C 5.433961 2.956614 2.519086 1.506595 2.483368 17 C 7.215294 4.762310 4.811556 3.914158 4.678271 18 C 6.676627 4.354651 4.269940 3.670102 4.345212 19 C 10.405481 8.932857 8.939949 8.923903 9.256579 20 C 7.401357 5.332690 5.288850 4.937124 5.476663 21 C 8.389604 6.364601 6.525120 6.143608 6.766531 22 C 9.275363 7.444722 7.595372 7.343219 7.880851 23 C 9.276384 7.635782 7.630917 7.538010 7.919864 24 C 8.393880 6.804087 6.610705 6.600954 6.860519 25 C 7.410529 5.606953 5.353551 5.237969 5.549793 26 C 3.204841 2.506216 1.524008 2.531158 3.007444 27 C 3.585777 3.567371 2.536667 3.624138 3.676922 28 C 4.216061 4.697442 3.806866 4.769542 4.686276 29 C 4.522010 5.053059 4.347782 5.121565 5.140119 30 C 4.220703 4.367318 3.843092 4.414620 4.682505 31 C 3.565554 3.090522 2.553928 3.112108 3.645289 32 H 3.131690 4.459109 5.181266 6.615916 7.564973 33 H 1.081526 2.858230 3.533791 4.812066 5.838689 34 H 4.330550 2.639188 1.931183 2.516929 3.080905 35 H 4.882058 2.764148 2.165461 1.093078 2.160176 36 H 8.138596 5.719238 5.869593 4.950119 5.679291 37 H 8.625068 6.510603 6.806994 6.303877 7.043738 38 H 10.114055 8.304102 8.555272 8.274770 8.862247 39 H 8.648595 7.269343 6.960578 7.081614 7.203335 40 H 6.857396 5.126933 4.641890 4.613480 4.772142 41 H 3.893019 3.818177 2.738815 3.875534 3.820466 42 H 5.345599 6.097972 5.430693 6.173529 6.109563 43 H 4.877134 5.043948 4.688095 5.085036 5.399723 44 H 2.739814 1.091309 2.188556 2.812827 4.236296 45 H 3.312783 1.091497 2.178737 2.764243 4.187535 46 H 5.995612 4.196730 2.768766 2.164384 1.091919 47 H 6.786048 4.711300 3.502286 2.170087 1.092080 48 H 5.787710 4.240021 2.811286 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737538 6.609164 5.702665 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715907 3.024817 2.502026 3.721408 1.400894 22 C 5.973023 4.402657 3.774264 2.455102 2.421011 23 C 6.315639 5.195995 4.264348 1.438328 2.790114 24 C 5.539663 4.938894 3.764967 2.455422 2.420930 25 C 4.155423 3.758403 2.487088 3.722705 1.400266 26 C 3.861098 6.236587 5.760363 10.324585 6.780056 27 C 4.887742 7.254512 6.588927 10.604575 7.422731 28 C 6.137823 8.539379 7.938890 11.952571 8.804184 29 C 6.574855 8.973964 8.562235 12.974728 9.576884 30 C 5.853881 8.177507 7.947017 12.754517 9.093683 31 C 4.505687 6.812051 6.585292 11.493603 7.752665 32 H 6.794393 8.027920 7.129951 8.996385 7.234698 33 H 5.689547 7.596758 7.198252 11.304589 8.074368 34 H 2.498512 4.254643 3.238597 7.131605 3.837378 35 H 2.120639 4.258131 4.328279 9.804370 5.703436 36 H 3.489110 1.079825 2.209507 6.601057 2.936012 37 H 4.817915 2.735733 2.724553 4.588809 2.160536 38 H 6.862122 5.069347 4.649797 2.672808 3.405717 39 H 6.185191 5.879159 4.636420 2.673509 3.405666 40 H 3.775451 4.026353 2.685159 4.598348 2.150295 41 H 4.926457 7.183799 6.342025 9.873593 6.990620 42 H 7.640132 10.040751 9.640469 14.000256 10.650483 43 H 6.487057 8.716798 8.629861 13.627476 9.850508 44 H 3.345129 5.071573 4.942258 9.817343 6.063215 45 H 2.569445 3.921474 3.503311 8.052658 4.427173 46 H 2.756641 4.792199 4.175593 8.556163 5.070455 47 H 2.695586 4.495177 4.396655 9.427690 5.582078 48 H 3.437607 5.711945 5.400003 10.231265 6.522203 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791004 2.428474 1.398923 0.000000 25 C 2.416862 2.791649 2.407601 1.387000 0.000000 26 C 8.039702 9.088894 9.052710 7.960439 6.744951 27 C 8.742986 9.662099 9.429788 8.224135 7.130908 28 C 10.124848 11.048129 10.798517 9.574721 8.501726 29 C 10.856422 11.878742 11.758056 10.592744 9.439700 30 C 10.305048 11.424552 11.465020 10.395852 9.157456 31 C 8.941645 10.082131 10.177893 9.157425 7.889926 32 H 8.031671 8.485573 8.196333 7.411123 6.896030 33 H 9.086056 10.059227 10.122946 9.227782 8.162440 34 H 5.161041 6.046582 5.877830 4.761852 3.580754 35 H 6.797579 8.069324 8.395013 7.546212 6.170059 36 H 2.925181 4.245388 5.260725 5.278621 4.282394 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408798 3.875633 39 H 3.875114 3.408974 2.155312 1.084138 2.150646 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332252 9.136736 8.770683 7.509931 6.517890 42 H 11.935844 12.948637 12.801985 11.617387 10.484460 43 H 11.011484 12.183021 12.309359 11.289491 10.019130 44 H 7.008726 8.169525 8.490016 7.733567 6.498923 45 H 5.361583 6.453536 6.740579 6.028568 4.845790 46 H 6.427431 7.413062 7.282442 6.126864 4.895378 47 H 6.781933 7.935310 8.076676 7.110718 5.798496 48 H 7.826856 8.927779 8.917602 7.806803 6.524824 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540765 5.471673 6.257566 7.030357 7.084587 33 H 3.038480 3.522514 3.890524 3.874897 3.430502 34 H 3.200153 3.616441 5.002471 5.883955 5.639437 35 H 2.741854 4.021310 4.968900 5.020347 4.064576 36 H 7.287550 8.328408 9.606749 10.007811 9.164821 37 H 8.326339 9.168264 10.531924 11.147214 10.472169 38 H 10.062380 10.680531 12.066682 12.865780 12.364969 39 H 8.198374 8.280105 9.582924 10.695523 10.638752 40 H 5.936236 6.206510 7.557941 8.548026 8.358890 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874755 3.381178 2.166664 1.083613 44 H 2.743356 3.986071 4.912564 4.963865 4.030672 45 H 3.457080 4.471202 5.688122 6.112648 5.416165 46 H 3.348594 3.696518 4.803837 5.520225 5.293092 47 H 4.008415 4.732348 5.658979 5.992657 5.437892 48 H 2.668313 3.178570 3.940604 4.284061 3.914596 31 32 33 34 35 31 C 0.000000 32 H 6.387114 0.000000 33 H 2.975615 4.164453 0.000000 34 H 4.435081 4.943900 4.908530 0.000000 35 H 2.795158 7.125466 4.727478 3.521262 0.000000 36 H 7.803600 8.848422 8.522574 5.294945 5.201030 37 H 9.090487 8.495985 9.251898 5.689621 6.804104 38 H 11.009099 9.252755 10.899749 7.070266 8.938492 39 H 9.472656 7.447825 9.512694 5.041703 8.089526 40 H 7.147437 6.504756 7.574856 2.790647 5.628686 41 H 3.371744 5.127956 4.106729 3.184374 4.515703 42 H 3.388299 7.790172 4.636823 6.936790 6.027325 43 H 2.134360 7.878991 3.949432 6.557289 4.532515 44 H 2.796471 5.164341 2.700429 3.627724 2.583755 45 H 4.097984 4.600117 3.801253 2.521763 3.093844 46 H 4.290352 7.312744 6.170758 2.632713 3.062786 47 H 4.443581 8.541668 6.760770 3.904565 2.515628 48 H 3.114254 7.776424 5.645515 3.731972 2.484138 36 37 38 39 40 36 H 0.000000 37 H 2.306173 0.000000 38 H 4.709966 2.464869 0.000000 39 H 6.292952 4.959580 4.301173 0.000000 40 H 4.751903 4.297531 4.959421 2.479880 0.000000 41 H 8.260564 8.870301 10.178178 7.461124 5.545961 42 H 11.070023 12.230315 13.939955 11.681312 9.573508 43 H 9.652075 11.092735 13.090104 11.586775 9.265019 44 H 5.958073 7.007024 8.971813 8.262546 6.071536 45 H 4.827718 5.469960 7.274744 6.601202 4.537702 46 H 5.805238 6.863075 8.440600 6.354980 4.010090 47 H 5.388739 6.970697 8.869171 7.527313 5.132183 48 H 6.710775 8.106393 9.919724 8.072619 5.681692 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479965 5.961035 4.502695 0.000000 45 H 4.552118 7.167961 6.064812 1.778415 0.000000 46 H 3.525003 6.483660 6.129861 4.755635 4.375156 47 H 4.897465 6.913620 6.022617 4.918733 4.847410 48 H 3.518086 5.187038 4.626090 4.443800 4.750878 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775862 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361363 0.0722606 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9199414675 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000020 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3150. Iteration 1 A*A^-1 deviation from orthogonality is 3.79D-15 for 1278 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2767 371. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000137 -0.000003330 -0.000001557 2 9 -0.000001042 -0.000001433 -0.000000320 3 9 0.000001340 0.000003452 0.000001133 4 8 0.000000514 0.000000967 0.000000322 5 7 -0.000002425 0.000000916 0.000001024 6 7 -0.000002299 0.000001577 0.000001534 7 7 -0.000003385 0.000002469 0.000002210 8 7 0.000000629 -0.000001155 -0.000000654 9 7 0.000001184 0.000001186 0.000000124 10 6 -0.000002849 0.000002576 0.000002008 11 6 -0.000002746 0.000001355 0.000001442 12 6 -0.000001523 -0.000000367 0.000000348 13 6 -0.000000074 0.000000051 0.000000115 14 6 0.000000716 -0.000001229 -0.000000718 15 6 0.000002152 -0.000000921 -0.000001082 16 6 0.000000314 -0.000001697 -0.000000966 17 6 0.000000155 -0.000003012 -0.000001374 18 6 0.000000456 -0.000001802 -0.000000914 19 6 0.000001293 0.000000630 0.000000179 20 6 0.000000576 -0.000001121 -0.000000691 21 6 0.000000092 -0.000001734 -0.000000897 22 6 0.000000090 -0.000001082 -0.000000573 23 6 0.000000821 0.000000110 -0.000000294 24 6 0.000001379 0.000000744 -0.000000343 25 6 0.000001255 0.000000094 -0.000000314 26 6 0.000000107 0.000000515 0.000000192 27 6 0.000000722 0.000001762 0.000000590 28 6 0.000000769 0.000002213 0.000000757 29 6 0.000000267 0.000001500 0.000000557 30 6 -0.000000340 0.000000223 0.000000213 31 6 -0.000000453 -0.000000197 0.000000035 32 1 -0.000003197 0.000003318 0.000002512 33 1 -0.000002819 0.000000995 0.000001352 34 1 0.000000558 0.000000678 0.000000066 35 1 0.000000186 -0.000001947 -0.000000949 36 1 -0.000000075 -0.000003844 -0.000001684 37 1 -0.000000476 -0.000002693 -0.000001057 38 1 -0.000000155 -0.000001644 -0.000000657 39 1 0.000001985 0.000001635 0.000000157 40 1 0.000001667 0.000000571 -0.000000247 41 1 0.000001067 0.000002415 0.000000747 42 1 0.000000355 0.000001875 0.000000743 43 1 -0.000000770 -0.000000393 0.000000065 44 1 -0.000002069 -0.000000996 0.000000172 45 1 -0.000001723 -0.000000660 0.000000246 46 1 0.000002635 -0.000000162 -0.000000903 47 1 0.000002667 -0.000001787 -0.000001638 48 1 0.000002331 -0.000000619 -0.000001010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003844 RMS 0.000001442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000329 RMS 0.000000066 Search for a local minimum. Step number 56 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 56 DE= 5.64D-11 DEPred=-3.65D-12 R=-1.55D+01 Trust test=-1.55D+01 RLast= 5.18D-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 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00139 0.00264 0.00309 0.00366 0.00679 Eigenvalues --- 0.00849 0.01018 0.01282 0.01358 0.01636 Eigenvalues --- 0.01700 0.01811 0.01893 0.02100 0.02104 Eigenvalues --- 0.02152 0.02160 0.02191 0.02196 0.02202 Eigenvalues --- 0.02211 0.02213 0.02222 0.02233 0.02240 Eigenvalues --- 0.02265 0.02273 0.02275 0.02296 0.02433 Eigenvalues --- 0.02472 0.02491 0.02974 0.03727 0.04568 Eigenvalues --- 0.04812 0.05181 0.05415 0.05557 0.05593 Eigenvalues --- 0.05665 0.05989 0.06653 0.06912 0.07320 Eigenvalues --- 0.07804 0.08446 0.08606 0.09475 0.12670 Eigenvalues --- 0.15174 0.15548 0.15927 0.15955 0.15986 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16010 Eigenvalues --- 0.16025 0.16072 0.16173 0.17214 0.17564 Eigenvalues --- 0.18911 0.19631 0.21429 0.22028 0.22053 Eigenvalues --- 0.22911 0.22942 0.23380 0.23651 0.24130 Eigenvalues --- 0.24606 0.24649 0.24889 0.24942 0.24982 Eigenvalues --- 0.25089 0.25372 0.25891 0.26005 0.27582 Eigenvalues --- 0.28441 0.29419 0.29599 0.30670 0.31304 Eigenvalues --- 0.33202 0.34264 0.34383 0.34573 0.34627 Eigenvalues --- 0.34714 0.34924 0.34959 0.35365 0.35451 Eigenvalues --- 0.35494 0.35522 0.35545 0.35587 0.35604 Eigenvalues --- 0.35693 0.35807 0.36087 0.36309 0.37597 Eigenvalues --- 0.38637 0.39458 0.40284 0.42371 0.42556 Eigenvalues --- 0.43162 0.43753 0.45831 0.46095 0.46606 Eigenvalues --- 0.46921 0.47048 0.47132 0.47464 0.47740 Eigenvalues --- 0.48049 0.49314 0.50429 0.51855 0.52502 Eigenvalues --- 0.53256 0.53735 0.54150 0.56342 0.60111 Eigenvalues --- 0.64873 0.68294 1.30647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-1.05641201D-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= 1.39324611D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006068 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 -0.00000 0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 0.00000 0.00000 0.00000 0.00000 3.24509 R3 2.55847 0.00000 0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 -0.00000 0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 -0.00000 0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 0.00000 0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 -0.00000 0.00000 0.00000 0.00000 2.54279 R9 2.73856 -0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 0.00000 0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 -0.00000 0.00000 0.00000 0.00000 2.56916 R12 2.49454 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 0.00000 0.00000 0.00000 0.00000 2.45928 R14 2.61010 -0.00000 0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 -0.00000 0.00000 -0.00000 -0.00000 2.18792 R16 2.04213 0.00000 0.00000 -0.00000 -0.00000 2.04213 R17 2.04379 -0.00000 0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 -0.00000 0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.94808 -0.00000 0.00000 0.00000 0.00000 2.94809 R22 2.87996 0.00000 0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 0.00000 0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 -0.00000 0.00000 -0.00000 -0.00000 2.84705 R25 2.06562 0.00000 0.00000 -0.00000 -0.00000 2.06562 R26 2.06343 0.00000 0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 -0.00000 0.00000 0.00000 0.00000 2.06373 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58320 -0.00000 0.00000 0.00000 0.00000 2.58320 R30 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R31 2.78605 -0.00000 0.00000 0.00000 0.00000 2.78605 R32 2.71805 0.00000 0.00000 0.00000 0.00000 2.71805 R33 2.64731 -0.00000 0.00000 -0.00000 -0.00000 2.64731 R34 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R35 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R37 2.64540 0.00000 0.00000 0.00000 0.00000 2.64540 R38 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R39 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R40 2.62105 -0.00000 0.00000 -0.00000 -0.00000 2.62105 R41 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63477 0.00000 0.00000 0.00000 0.00000 2.63477 R44 2.63587 0.00000 0.00000 -0.00000 -0.00000 2.63587 R45 2.62003 0.00000 0.00000 -0.00000 -0.00000 2.62003 R46 2.04525 -0.00000 0.00000 0.00000 0.00000 2.04525 R47 2.61831 0.00000 0.00000 0.00000 0.00000 2.61831 R48 2.62919 0.00000 0.00000 -0.00000 -0.00000 2.62919 R49 2.04712 -0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61669 -0.00000 0.00000 0.00000 0.00000 2.61670 R51 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 A1 1.56220 0.00000 0.00000 0.00000 0.00000 1.56220 A2 1.87019 -0.00000 0.00000 0.00000 0.00000 1.87019 A3 1.91396 -0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11010 0.00000 0.00000 0.00000 0.00000 2.11010 A5 2.25696 -0.00000 0.00000 -0.00000 -0.00000 2.25696 A6 1.79034 -0.00000 0.00000 0.00000 0.00000 1.79034 A7 1.78701 0.00000 0.00000 0.00000 0.00000 1.78701 A8 1.95474 0.00000 0.00000 -0.00000 -0.00000 1.95473 A9 2.00678 -0.00000 0.00000 -0.00000 -0.00000 2.00678 A10 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A11 2.15231 0.00000 0.00000 -0.00000 -0.00000 2.15231 A12 1.92665 0.00000 0.00000 -0.00000 -0.00000 1.92665 A13 2.14307 0.00000 0.00000 -0.00000 -0.00000 2.14307 A14 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94488 0.00000 0.00000 -0.00000 -0.00000 1.94488 A16 1.90357 -0.00000 0.00000 -0.00000 -0.00000 1.90357 A17 1.85871 -0.00000 0.00000 0.00000 0.00000 1.85871 A18 1.93203 -0.00000 0.00000 -0.00000 -0.00000 1.93203 A19 1.91832 -0.00000 0.00000 0.00000 0.00000 1.91832 A20 1.90455 0.00000 0.00000 -0.00000 -0.00000 1.90455 A21 1.91323 0.00000 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-0.00000 0.02546 D103 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D104 3.13583 -0.00000 0.00000 -0.00000 -0.00000 3.13583 D105 -0.02050 -0.00000 0.00000 0.00000 0.00000 -0.02050 D106 3.10838 0.00000 0.00000 0.00000 0.00000 3.10838 D107 -3.13041 -0.00000 0.00000 0.00000 0.00000 -3.13041 D108 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00153 D109 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14065 D110 0.00121 -0.00000 0.00000 -0.00000 -0.00000 0.00121 D111 0.00507 0.00000 0.00000 -0.00000 -0.00000 0.00507 D112 -3.13437 0.00000 0.00000 -0.00000 -0.00000 -3.13437 D113 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D115 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D116 3.13938 0.00000 0.00000 0.00000 0.00000 3.13938 D117 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 3.14050 0.00000 0.00000 -0.00000 -0.00000 3.14050 D119 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D120 -0.00021 0.00000 0.00000 -0.00000 -0.00000 -0.00021 D121 3.13044 0.00000 0.00000 -0.00000 -0.00000 3.13044 D122 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D123 -0.01003 0.00000 0.00000 -0.00000 -0.00000 -0.01003 D124 -3.13907 -0.00000 0.00000 -0.00000 -0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000339 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-4.575571D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963027 7.943724 6.660964 2 9 0 -2.017638 10.800351 2.891112 3 9 0 2.343946 9.541039 -0.062665 4 8 0 1.107479 8.410696 4.434455 5 7 0 1.136126 11.165405 5.059621 6 7 0 2.178825 10.894641 5.869988 7 7 0 2.712374 12.542430 4.419263 8 7 0 -0.481835 7.355687 6.489845 9 7 0 3.710769 4.229927 12.044723 10 6 0 3.096893 11.744582 5.450733 11 6 0 1.473311 12.143717 4.199494 12 6 0 -0.086411 10.390990 5.135919 13 6 0 -0.045351 9.171876 4.179310 14 6 0 -1.329311 8.305109 4.363566 15 6 0 -1.300501 7.076303 3.444801 16 6 0 -1.461605 7.858355 5.796303 17 6 0 -2.194821 7.254339 8.033363 18 6 0 -0.875548 7.013326 7.768713 19 6 0 2.937341 4.702904 11.324583 20 6 0 0.107875 6.426482 8.697204 21 6 0 -0.142375 6.376808 10.074670 22 6 0 0.779899 5.809659 10.939794 23 6 0 1.975691 5.289791 10.430390 24 6 0 2.242047 5.342047 9.058052 25 6 0 1.310269 5.908272 8.200763 26 6 0 0.057532 9.665800 2.741238 27 6 0 1.171744 9.358337 1.961521 28 6 0 1.260280 9.850200 0.668266 29 6 0 0.278759 10.647958 0.102628 30 6 0 -0.837671 10.960948 0.871622 31 6 0 -0.925922 10.468035 2.162602 32 1 0 4.074838 11.795252 5.907742 33 1 0 0.791919 12.527179 3.452260 34 1 0 0.984182 7.984381 5.301537 35 1 0 -2.195662 8.924056 4.116258 36 1 0 -2.751469 7.048969 8.935576 37 1 0 -1.056043 6.799278 10.478842 38 1 0 0.585266 5.774275 12.005622 39 1 0 3.171094 4.938328 8.671738 40 1 0 1.505832 5.946532 7.135432 41 1 0 1.964109 8.743489 2.368326 42 1 0 0.391096 11.011722 -0.911554 43 1 0 -1.638655 11.580963 0.486627 44 1 0 -0.933338 11.037685 4.900431 45 1 0 -0.173321 10.050003 6.169138 46 1 0 -0.411175 6.478181 3.653694 47 1 0 -2.187109 6.460147 3.608866 48 1 0 -1.280067 7.382831 2.396587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823470 0.000000 3 F 8.713356 5.416095 0.000000 4 O 4.663092 4.225958 4.799023 0.000000 5 N 5.454043 3.844727 5.507741 2.824903 0.000000 6 N 5.980986 5.147125 6.087354 3.062437 1.348047 7 N 7.640909 5.267172 5.406641 4.432510 2.188793 8 N 2.555657 5.212991 7.462988 2.804209 4.379188 9 N 9.344340 12.640163 13.291538 9.064884 10.174541 10 C 7.254917 5.796694 5.984989 4.013152 2.081591 11 C 6.586339 3.962729 5.069314 3.758256 1.345588 12 C 4.073058 2.989377 5.801235 2.416401 1.449184 13 C 4.022411 2.863791 4.882559 1.404818 2.478910 14 C 2.842123 2.977944 5.883186 2.440107 3.839813 15 C 3.722918 3.832674 5.626655 2.925473 5.026485 16 C 1.734703 4.171888 7.186178 2.959713 4.269366 17 C 1.717227 6.248867 9.559031 5.019411 5.935890 18 C 2.539747 6.279882 8.836570 4.123386 5.350306 19 C 8.189419 11.526236 12.386650 8.035544 9.179218 20 C 3.984813 7.573588 9.562206 4.807009 6.061906 21 C 4.697307 8.642214 10.906866 6.124610 7.050953 22 C 6.072240 9.874943 11.722779 7.013710 7.961616 23 C 6.755950 10.156459 11.327529 6.815061 8.004552 24 C 6.293453 9.271955 10.041385 5.664053 7.149965 25 C 4.977459 7.949829 9.085688 4.526402 6.126544 26 C 5.239616 2.369810 3.620101 2.354710 2.964300 27 C 6.417338 3.621561 2.346225 2.649067 3.586779 28 C 7.575183 4.072908 1.343195 4.034811 4.585758 29 C 7.799605 3.615564 2.348954 4.945387 5.057135 30 C 6.865658 2.344451 3.607177 4.793869 4.634330 31 C 5.545918 1.353885 4.062410 3.678136 3.623684 32 H 8.058111 6.870819 6.612354 4.736139 3.122827 33 H 6.738210 3.345211 4.866263 4.243787 2.134601 34 H 4.174944 4.769775 5.748635 0.974051 3.193826 35 H 2.832919 2.247923 6.200977 3.357906 4.124850 36 H 2.453406 7.151707 10.636823 6.083245 6.861593 37 H 4.418431 8.631738 11.410546 6.619071 7.296343 38 H 6.772168 10.728972 12.764209 8.034051 8.809918 39 H 7.120607 9.731490 9.907519 5.854093 7.480974 40 H 4.917783 7.347697 8.089222 3.677779 5.628703 41 H 6.583543 4.512016 2.586519 2.261295 3.714068 42 H 8.832089 4.506323 2.587884 5.988186 6.019437 43 H 7.287381 2.556273 4.508229 5.759966 5.365108 44 H 4.097770 2.295517 6.132932 3.359039 2.079503 45 H 3.529981 3.835359 6.740256 2.708671 2.046900 46 H 4.207545 4.673693 5.548254 2.578858 5.132332 47 H 3.481142 4.402415 6.595643 3.916701 5.940373 48 H 4.618643 3.531007 4.882547 3.302997 5.218966 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470741 6.433706 0.000000 9 N 9.213719 11.324405 7.629219 0.000000 10 C 1.319479 1.359539 5.757556 10.016366 0.000000 11 C 2.201929 1.320056 5.656282 11.365822 2.088283 12 C 2.433889 3.602150 3.347019 10.005441 3.473434 13 C 3.282266 4.361566 2.971132 10.019781 4.255471 14 C 4.613242 5.856040 2.478039 10.050357 5.709921 15 C 5.706746 6.850642 3.165527 10.352456 6.719649 16 C 4.741012 6.423309 1.301393 8.886039 6.000174 17 C 6.087756 8.068841 2.308039 7.753327 7.405032 18 C 5.291404 7.393443 1.381204 6.860457 6.598341 19 C 8.286468 10.449508 6.488661 1.157800 9.171303 20 C 5.678594 7.904999 2.466499 5.386240 6.910571 21 C 6.593795 8.840142 3.731543 4.830830 7.790164 22 C 7.315529 9.569847 4.876907 3.508051 8.409611 23 C 7.228614 9.448657 5.082839 2.596128 8.229119 24 C 6.403049 8.578175 4.250879 3.509153 7.398376 25 C 5.572322 7.763870 2.869475 4.832730 6.694565 26 C 3.974796 4.258984 4.436168 11.377596 4.571697 27 C 4.318628 4.307259 5.220215 11.593886 4.644886 28 C 5.384467 4.840109 6.568739 12.923472 5.462035 29 C 6.077297 5.305171 7.225931 13.985115 6.143834 30 C 5.838434 5.262096 6.684979 13.814237 6.087950 31 C 4.854499 4.757397 5.348733 12.572558 5.350180 32 H 2.099379 2.151779 6.388415 9.748294 1.080648 33 H 3.230186 2.150227 6.131370 12.296118 3.149486 34 H 3.196861 4.953874 1.989105 8.185399 4.315660 35 H 5.108318 6.105183 3.321279 10.944466 6.143886 36 H 6.963822 8.968209 3.350659 7.705473 8.270203 37 H 6.962607 9.159872 4.068342 5.637024 8.184423 38 H 8.148839 10.386787 5.836383 3.486446 9.215172 39 H 6.656731 8.724468 4.893687 3.488568 7.530304 40 H 5.151509 7.234582 2.520580 5.648860 6.243962 41 H 4.115239 4.381575 4.989544 10.819229 4.448708 42 H 7.014200 6.012404 8.301163 14.995936 6.952491 43 H 6.635117 5.943189 7.431677 14.705226 6.862547 44 H 3.262830 3.973284 4.035740 10.906613 4.128595 45 H 2.517041 4.195413 2.730819 9.136846 3.752600 46 H 5.578993 6.864238 2.969639 9.615323 6.578060 47 H 6.621086 7.852123 3.465543 10.531976 7.696649 48 H 6.030030 6.830246 4.170452 11.310870 6.892784 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337451 1.550170 0.000000 14 C 4.755683 2.547986 1.560060 0.000000 15 C 5.826001 3.914212 2.550752 1.534576 0.000000 16 C 5.433954 2.956604 2.519082 1.506594 2.483369 17 C 7.215245 4.762264 4.811537 3.914158 4.678291 18 C 6.676629 4.354648 4.269939 3.670099 4.345200 19 C 10.405574 8.932914 8.939971 8.923898 9.256527 20 C 7.401391 5.332713 5.288859 4.937120 5.476634 21 C 8.389599 6.364594 6.525112 6.143604 6.766514 22 C 9.275383 7.444733 7.595372 7.343215 7.880822 23 C 9.276462 7.635831 7.630936 7.538005 7.919817 24 C 8.394001 6.804166 6.610741 6.600950 6.860458 25 C 7.410634 5.607026 5.353587 5.237965 5.549737 26 C 3.204841 2.506216 1.524007 2.531159 3.007450 27 C 3.585778 3.567370 2.536667 3.624140 3.676928 28 C 4.216061 4.697441 3.806866 4.769542 4.686284 29 C 4.522009 5.053059 4.347782 5.121565 5.140127 30 C 4.220701 4.367319 3.843091 4.414620 4.682514 31 C 3.565551 3.090522 2.553927 3.112108 3.645297 32 H 3.131690 4.459109 5.181268 6.615921 7.564974 33 H 1.081526 2.858230 3.533792 4.812066 5.838693 34 H 4.330568 2.639198 1.931185 2.516924 3.080885 35 H 4.882060 2.764154 2.165462 1.093078 2.160175 36 H 8.138531 5.719181 5.869571 4.950120 5.679319 37 H 8.625014 6.510561 6.806968 6.303871 7.043737 38 H 10.114052 8.304097 8.555263 8.274765 8.862226 39 H 8.648761 7.269448 6.960629 7.081610 7.203261 40 H 6.857542 5.127036 4.641947 4.613476 4.772069 41 H 3.893021 3.818175 2.738816 3.875536 3.820469 42 H 5.345598 6.097972 5.430693 6.173529 6.109572 43 H 4.877131 5.043949 4.688095 5.085035 5.399733 44 H 2.739812 1.091309 2.188556 2.812826 4.236298 45 H 3.312782 1.091497 2.178737 2.764246 4.187534 46 H 5.995621 4.196729 2.768770 2.164384 1.091919 47 H 6.786050 4.711300 3.502286 2.170086 1.092080 48 H 5.787711 4.240021 2.811282 2.173023 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737537 6.609163 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715906 3.024820 2.502026 3.721409 1.400894 22 C 5.973022 4.402658 3.774264 2.455102 2.421011 23 C 6.315638 5.195994 4.264347 1.438329 2.790114 24 C 5.539662 4.938892 3.764966 2.455422 2.420930 25 C 4.155422 3.758400 2.487087 3.722705 1.400266 26 C 3.861096 6.236572 5.760362 10.324604 6.780062 27 C 4.887742 7.254504 6.588927 10.604589 7.422736 28 C 6.137823 8.539372 7.938889 11.952584 8.804188 29 C 6.574853 8.973951 8.562233 12.974744 9.576889 30 C 5.853876 8.177490 7.947013 12.754537 9.093689 31 C 4.505682 6.812032 6.585289 11.493625 7.752671 32 H 6.794393 8.027876 7.129962 8.996526 7.234749 33 H 5.689537 7.596708 7.198250 11.304671 8.074396 34 H 2.498510 4.254633 3.238596 7.131620 3.837384 35 H 2.120639 4.258129 4.328281 9.804376 5.703439 36 H 3.489110 1.079825 2.209506 6.601056 2.936011 37 H 4.817914 2.735739 2.724554 4.588809 2.160536 38 H 6.862121 5.069351 4.649798 2.672808 3.405716 39 H 6.185191 5.879156 4.636419 2.673509 3.405666 40 H 3.775449 4.026348 2.685156 4.598349 2.150295 41 H 4.926460 7.183795 6.342026 9.873604 6.990624 42 H 7.640130 10.040739 9.640467 14.000272 10.650487 43 H 6.487050 8.716778 8.629857 13.627499 9.850514 44 H 3.345115 5.071520 4.942252 9.817400 6.063234 45 H 2.569436 3.921420 3.503309 8.052720 4.427200 46 H 2.756639 4.792214 4.175572 8.556091 5.070412 47 H 2.695593 4.495216 4.396649 9.427628 5.582048 48 H 3.437608 5.711963 5.399991 10.231210 6.522174 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428475 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039693 9.088891 9.052725 7.960470 6.744981 27 C 8.742974 9.662092 9.429800 8.224164 7.130937 28 C 10.124837 11.048122 10.798527 9.574749 8.501752 29 C 10.856413 11.878739 11.758069 10.592772 9.439725 30 C 10.305041 11.424552 11.465037 10.395881 9.157482 31 C 8.941639 10.082131 10.177911 9.157456 7.889953 32 H 8.031670 8.485605 8.196450 7.411304 6.896182 33 H 9.086050 10.059244 10.123014 9.227887 8.162530 34 H 5.161029 6.046576 5.877843 4.761886 3.580792 35 H 6.797583 8.069329 8.395017 7.546216 6.170063 36 H 2.925185 4.245390 5.260724 5.278616 4.282389 37 H 1.084723 2.136002 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875115 3.408974 2.155312 1.084138 2.150647 40 H 3.397181 3.875420 3.392465 2.145666 1.083807 41 H 8.332238 9.136726 8.770692 7.509960 6.517920 42 H 11.935835 12.948632 12.801997 11.617413 10.484484 43 H 11.011479 12.183023 12.309377 11.289520 10.019155 44 H 7.008720 8.169537 8.490064 7.733639 6.498987 45 H 5.361577 6.453550 6.740633 6.028655 4.845872 46 H 6.427399 7.413017 7.282376 6.126783 4.895303 47 H 6.781924 7.935286 8.076622 7.110640 5.798425 48 H 7.826837 8.927749 8.917553 7.806741 6.524769 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385550 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540763 5.471669 6.257561 7.030352 7.084583 33 H 3.038481 3.522518 3.890527 3.874899 3.430501 34 H 3.200153 3.616440 5.002470 5.883954 5.639436 35 H 2.741851 4.021308 4.968896 5.020341 4.064570 36 H 7.287531 8.328398 9.606739 10.007795 9.164800 37 H 8.326314 9.168237 10.531898 11.147190 10.472147 38 H 10.062369 10.680515 12.066666 12.865768 12.364962 39 H 8.198420 8.280150 9.582967 10.695566 10.638795 40 H 5.936284 6.206559 7.557986 8.548066 8.358929 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166664 1.083613 44 H 2.743356 3.986072 4.912565 4.963867 4.030675 45 H 3.457080 4.471201 5.688121 6.112648 5.416166 46 H 3.348608 3.696536 4.803858 5.520246 5.293111 47 H 4.008417 4.732351 5.658982 5.992660 5.437895 48 H 2.668315 3.178567 3.940605 4.284068 3.914608 31 32 33 34 35 31 C 0.000000 32 H 6.387110 0.000000 33 H 2.975613 4.164453 0.000000 34 H 4.435081 4.943923 4.908544 0.000000 35 H 2.795153 7.125472 4.727477 3.521261 0.000000 36 H 7.803576 8.848359 8.522508 5.294934 5.201028 37 H 9.090465 8.495920 9.251847 5.689593 6.804108 38 H 11.009092 9.252752 10.899744 7.070252 8.938498 39 H 9.472700 7.448076 9.512839 5.041754 8.089530 40 H 7.147478 6.504962 7.574982 2.790720 5.628687 41 H 3.371744 5.127953 4.106733 3.184372 4.515702 42 H 3.388299 7.790165 4.636825 6.936789 6.027318 43 H 2.134360 7.878986 3.949430 6.557289 4.532509 44 H 2.796473 5.164340 2.700426 3.627731 2.583761 45 H 4.097986 4.600117 3.801252 2.521773 3.093855 46 H 4.290367 7.312748 6.170769 2.632687 3.062786 47 H 4.443584 8.541672 6.760770 3.904550 2.515624 48 H 3.114266 7.776418 5.645520 3.731946 2.484141 36 37 38 39 40 36 H 0.000000 37 H 2.306184 0.000000 38 H 4.709971 2.464870 0.000000 39 H 6.292946 4.959580 4.301173 0.000000 40 H 4.751894 4.297530 4.959421 2.479881 0.000000 41 H 8.260559 8.870273 10.178158 7.461171 5.546015 42 H 11.070009 12.230291 13.939942 11.681353 9.573546 43 H 9.652050 11.092715 13.090099 11.586818 9.265054 44 H 5.958008 7.006984 8.971811 8.262644 6.071624 45 H 4.827653 5.469914 7.274741 6.601314 4.537814 46 H 5.805260 6.863060 8.440561 6.354885 4.009995 47 H 5.388789 6.970716 8.869159 7.527214 5.132084 48 H 6.710802 8.106390 9.919701 8.072543 5.681623 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479965 5.961038 4.502698 0.000000 45 H 4.552116 7.167961 6.064815 1.778415 0.000000 46 H 3.525019 6.483682 6.129879 4.755637 4.375150 47 H 4.897469 6.913623 6.022619 4.918733 4.847411 48 H 3.518077 5.187046 4.626105 4.443807 4.750877 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361372 0.0722600 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9193985512 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000043 0.000028 -0.000028 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 128. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3228 384. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1834. Iteration 1 A^-1*A deviation from orthogonality is 3.37D-15 for 2787 2668. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 A.U. after 5 cycles NFock= 5 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 0.000000012 -0.000003438 -0.000001513 2 9 -0.000001017 -0.000001391 -0.000000282 3 9 0.000001372 0.000003418 0.000001110 4 8 0.000000625 0.000001003 0.000000342 5 7 -0.000002490 0.000001022 0.000001188 6 7 -0.000002235 0.000001518 0.000001551 7 7 -0.000003238 0.000002467 0.000002236 8 7 0.000000608 -0.000000942 -0.000000707 9 7 0.000001213 0.000001238 0.000000153 10 6 -0.000002909 0.000002599 0.000001919 11 6 -0.000002897 0.000001206 0.000001452 12 6 -0.000001422 -0.000000300 0.000000233 13 6 -0.000000301 -0.000000124 0.000000059 14 6 0.000000929 -0.000000919 -0.000000718 15 6 0.000002001 -0.000000939 -0.000001075 16 6 0.000000549 -0.000001961 -0.000000874 17 6 0.000000097 -0.000003166 -0.000001405 18 6 0.000000421 -0.000001733 -0.000000896 19 6 0.000001017 0.000000734 -0.000000085 20 6 0.000000550 -0.000001113 -0.000000717 21 6 0.000000087 -0.000001801 -0.000000811 22 6 0.000000228 -0.000001172 -0.000000649 23 6 0.000000992 0.000000039 -0.000000173 24 6 0.000001354 0.000000772 -0.000000109 25 6 0.000001316 0.000000087 -0.000000343 26 6 0.000000105 0.000000507 0.000000094 27 6 0.000000695 0.000001710 0.000000649 28 6 0.000000648 0.000002296 0.000000717 29 6 0.000000394 0.000001477 0.000000536 30 6 -0.000000340 0.000000224 0.000000309 31 6 -0.000000462 -0.000000212 -0.000000083 32 1 -0.000003183 0.000003284 0.000002502 33 1 -0.000002818 0.000001084 0.000001345 34 1 0.000000516 0.000000624 0.000000097 35 1 0.000000211 -0.000001872 -0.000000940 36 1 -0.000000113 -0.000003810 -0.000001695 37 1 -0.000000504 -0.000002724 -0.000001058 38 1 -0.000000192 -0.000001646 -0.000000687 39 1 0.000001979 0.000001700 0.000000144 40 1 0.000001703 0.000000603 -0.000000263 41 1 0.000001049 0.000002399 0.000000725 42 1 0.000000348 0.000001883 0.000000750 43 1 -0.000000766 -0.000000379 0.000000078 44 1 -0.000002151 -0.000000999 0.000000205 45 1 -0.000001681 -0.000000692 0.000000216 46 1 0.000002684 -0.000000149 -0.000000876 47 1 0.000002691 -0.000001792 -0.000001635 48 1 0.000002324 -0.000000617 -0.000001019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003810 RMS 0.000001445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000230 RMS 0.000000050 Search for a local minimum. Step number 57 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 57 DE= -1.91D-11 DEPred=-4.58D-11 R= 4.17D-01 Trust test= 4.17D-01 RLast= 1.73D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00152 0.00250 0.00286 0.00327 0.00686 Eigenvalues --- 0.00855 0.00996 0.01281 0.01405 0.01643 Eigenvalues --- 0.01710 0.01811 0.01893 0.02094 0.02101 Eigenvalues --- 0.02151 0.02160 0.02192 0.02196 0.02204 Eigenvalues --- 0.02206 0.02212 0.02224 0.02233 0.02240 Eigenvalues --- 0.02265 0.02272 0.02276 0.02293 0.02434 Eigenvalues --- 0.02485 0.02489 0.02973 0.03759 0.04568 Eigenvalues --- 0.04794 0.05141 0.05425 0.05547 0.05583 Eigenvalues --- 0.05666 0.06008 0.06640 0.06879 0.07345 Eigenvalues --- 0.07803 0.08420 0.08630 0.09478 0.12661 Eigenvalues --- 0.14964 0.15509 0.15944 0.15959 0.15987 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16013 Eigenvalues --- 0.16035 0.16060 0.16204 0.17176 0.17457 Eigenvalues --- 0.18901 0.19754 0.21482 0.22006 0.22034 Eigenvalues --- 0.22765 0.22953 0.23331 0.23671 0.24142 Eigenvalues --- 0.24617 0.24645 0.24865 0.24941 0.24987 Eigenvalues --- 0.25086 0.25390 0.25942 0.26081 0.27306 Eigenvalues --- 0.28645 0.29410 0.29617 0.30676 0.31310 Eigenvalues --- 0.33220 0.34231 0.34374 0.34571 0.34627 Eigenvalues --- 0.34714 0.34935 0.35002 0.35385 0.35453 Eigenvalues --- 0.35495 0.35516 0.35546 0.35589 0.35611 Eigenvalues --- 0.35702 0.35815 0.36091 0.36323 0.37619 Eigenvalues --- 0.38613 0.39431 0.40211 0.42294 0.42558 Eigenvalues --- 0.43108 0.43706 0.45831 0.46130 0.46606 Eigenvalues --- 0.46924 0.47046 0.47271 0.47517 0.47773 Eigenvalues --- 0.48052 0.49368 0.50401 0.51925 0.52495 Eigenvalues --- 0.53104 0.53692 0.54170 0.56344 0.60106 Eigenvalues --- 0.64879 0.68218 1.30740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-5.52475126D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.59540 0.40460 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002225 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 -0.00000 0.00000 3.27811 R2 3.24509 -0.00000 -0.00000 0.00000 0.00000 3.24509 R3 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R4 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 0.00000 0.00000 0.00000 0.00000 2.65472 R6 1.84069 -0.00000 0.00000 -0.00000 0.00000 1.84069 R7 2.54744 0.00000 0.00000 0.00000 0.00000 2.54744 R8 2.54279 -0.00000 -0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 -0.00000 -0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R11 2.56916 -0.00000 -0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 -0.00000 -0.00000 0.00000 -0.00000 2.45928 R14 2.61010 0.00000 0.00000 -0.00000 0.00000 2.61010 R15 2.18792 -0.00000 0.00000 -0.00000 -0.00000 2.18792 R16 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R17 2.04379 0.00000 0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 -0.00000 0.00000 -0.00000 0.00000 2.92940 R19 2.06227 0.00000 -0.00000 0.00000 0.00000 2.06227 R20 2.06263 -0.00000 -0.00000 0.00000 -0.00000 2.06263 R21 2.94809 -0.00000 -0.00000 -0.00000 -0.00000 2.94809 R22 2.87996 0.00000 0.00000 0.00000 0.00000 2.87996 R23 2.89993 0.00000 0.00000 0.00000 0.00000 2.89993 R24 2.84705 0.00000 0.00000 0.00000 0.00000 2.84705 R25 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 R26 2.06343 0.00000 0.00000 0.00000 0.00000 2.06343 R27 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R28 2.06416 0.00000 -0.00000 0.00000 0.00000 2.06416 R29 2.58320 -0.00000 -0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 0.00000 -0.00000 0.00000 0.00000 2.04057 R31 2.78605 -0.00000 -0.00000 -0.00000 -0.00000 2.78605 R32 2.71805 -0.00000 -0.00000 0.00000 -0.00000 2.71805 R33 2.64731 -0.00000 0.00000 -0.00000 -0.00000 2.64731 R34 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R35 2.61895 -0.00000 -0.00000 0.00000 -0.00000 2.61895 R36 2.04983 0.00000 -0.00000 0.00000 0.00000 2.04983 R37 2.64540 -0.00000 -0.00000 -0.00000 -0.00000 2.64540 R38 2.04852 0.00000 -0.00000 0.00000 0.00000 2.04852 R39 2.64358 -0.00000 -0.00000 0.00000 0.00000 2.64358 R40 2.62105 -0.00000 0.00000 -0.00000 -0.00000 2.62105 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 0.00000 -0.00000 0.00000 0.00000 2.04810 R43 2.63477 -0.00000 -0.00000 -0.00000 -0.00000 2.63477 R44 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R45 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R46 2.04525 -0.00000 -0.00000 -0.00000 -0.00000 2.04525 R47 2.61831 -0.00000 -0.00000 -0.00000 -0.00000 2.61831 R48 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R49 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61670 -0.00000 -0.00000 -0.00000 -0.00000 2.61669 R51 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 A1 1.56220 0.00000 -0.00000 0.00000 0.00000 1.56221 A2 1.87019 -0.00000 -0.00000 -0.00000 -0.00000 1.87019 A3 1.91396 -0.00000 -0.00000 -0.00000 -0.00000 1.91396 A4 2.11010 0.00000 -0.00000 0.00000 -0.00000 2.11010 A5 2.25696 -0.00000 0.00000 -0.00000 -0.00000 2.25696 A6 1.79034 -0.00000 -0.00000 -0.00000 -0.00000 1.79034 A7 1.78701 0.00000 -0.00000 0.00000 0.00000 1.78701 A8 1.95473 -0.00000 0.00000 -0.00000 0.00000 1.95473 A9 2.00678 -0.00000 0.00000 -0.00000 0.00000 2.00678 A10 2.12408 -0.00000 -0.00000 -0.00000 -0.00000 2.12408 A11 2.15231 0.00000 0.00000 0.00000 0.00000 2.15231 A12 1.92665 -0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.14307 0.00000 0.00000 0.00000 0.00000 2.14307 A14 2.21343 -0.00000 -0.00000 -0.00000 -0.00000 2.21343 A15 1.94488 -0.00000 0.00000 0.00000 0.00000 1.94488 A16 1.90357 0.00000 0.00000 -0.00000 0.00000 1.90357 A17 1.85871 0.00000 -0.00000 0.00000 0.00000 1.85871 A18 1.93203 0.00000 0.00000 -0.00000 -0.00000 1.93203 A19 1.91832 -0.00000 -0.00000 -0.00000 -0.00000 1.91832 A20 1.90455 -0.00000 0.00000 -0.00000 -0.00000 1.90455 A21 1.91323 -0.00000 0.00000 0.00000 0.00000 1.91323 A22 1.93146 -0.00000 0.00000 0.00000 0.00000 1.93146 A23 1.86668 0.00000 -0.00000 -0.00000 -0.00000 1.86668 A24 1.92012 0.00000 -0.00000 -0.00000 -0.00000 1.92012 A25 1.90626 0.00000 -0.00000 0.00000 0.00000 1.90626 A26 1.92525 -0.00000 -0.00000 -0.00000 -0.00000 1.92525 A27 1.93770 -0.00000 0.00000 0.00000 0.00000 1.93770 A28 1.92766 0.00000 0.00000 0.00000 0.00000 1.92767 A29 1.88702 0.00000 -0.00000 -0.00000 -0.00000 1.88702 A30 1.91087 -0.00000 -0.00000 -0.00000 -0.00000 1.91087 A31 1.91011 0.00000 -0.00000 0.00000 -0.00000 1.91011 A32 1.88964 -0.00000 -0.00000 0.00000 -0.00000 1.88964 A33 1.91705 -0.00000 -0.00000 -0.00000 -0.00000 1.91705 A34 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A35 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A36 1.90015 0.00000 0.00000 0.00000 0.00000 1.90015 A37 1.89871 0.00000 0.00000 -0.00000 -0.00000 1.89871 A38 1.89408 -0.00000 -0.00000 0.00000 0.00000 1.89408 A39 1.98777 -0.00000 -0.00000 -0.00000 -0.00000 1.98777 A40 2.13580 -0.00000 -0.00000 0.00000 -0.00000 2.13580 A41 2.15943 0.00000 0.00000 -0.00000 0.00000 2.15943 A42 1.92602 -0.00000 0.00000 -0.00000 -0.00000 1.92602 A43 2.11004 -0.00000 -0.00000 0.00000 -0.00000 2.11004 A44 2.24687 0.00000 0.00000 -0.00000 0.00000 2.24687 A45 1.99397 0.00000 -0.00000 0.00000 0.00000 1.99397 A46 2.08477 -0.00000 0.00000 -0.00000 0.00000 2.08477 A47 2.20435 -0.00000 0.00000 -0.00000 -0.00000 2.20435 A48 2.11088 -0.00000 -0.00000 -0.00000 -0.00000 2.11087 A49 2.09071 0.00000 0.00000 -0.00000 0.00000 2.09071 A50 2.08159 -0.00000 -0.00000 0.00000 -0.00000 2.08159 A51 2.10532 0.00000 0.00000 -0.00000 0.00000 2.10532 A52 2.09789 0.00000 0.00000 -0.00000 -0.00000 2.09789 A53 2.07982 -0.00000 -0.00000 0.00000 -0.00000 2.07982 A54 2.08665 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.971007D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963042 7.943682 6.660951 2 9 0 -2.017632 10.800365 2.891121 3 9 0 2.343937 9.541032 -0.062670 4 8 0 1.107473 8.410685 4.434451 5 7 0 1.136137 11.165392 5.059627 6 7 0 2.178837 10.894616 5.869989 7 7 0 2.712394 12.542405 4.419266 8 7 0 -0.481838 7.355694 6.489845 9 7 0 3.710784 4.229976 12.044734 10 6 0 3.096911 11.744551 5.450733 11 6 0 1.473327 12.143703 4.199501 12 6 0 -0.086404 10.390985 5.135923 13 6 0 -0.045354 9.171873 4.179311 14 6 0 -1.329318 8.305114 4.363567 15 6 0 -1.300522 7.076314 3.444793 16 6 0 -1.461612 7.858350 5.796300 17 6 0 -2.194834 7.254299 8.033349 18 6 0 -0.875554 7.013314 7.768708 19 6 0 2.937352 4.702943 11.324591 20 6 0 0.107873 6.426483 8.697201 21 6 0 -0.142385 6.376797 10.074665 22 6 0 0.779893 5.809661 10.939793 23 6 0 1.975698 5.289817 10.430394 24 6 0 2.242063 5.342085 9.058059 25 6 0 1.310280 5.908298 8.200766 26 6 0 0.057530 9.665801 2.741239 27 6 0 1.171738 9.358331 1.961519 28 6 0 1.260275 9.850198 0.668265 29 6 0 0.278759 10.647965 0.102631 30 6 0 -0.837668 10.960961 0.871629 31 6 0 -0.925920 10.468044 2.162608 32 1 0 4.074858 11.795211 5.907738 33 1 0 0.791937 12.527175 3.452270 34 1 0 0.984176 7.984373 5.301534 35 1 0 -2.195665 8.924069 4.116266 36 1 0 -2.751485 7.048912 8.935556 37 1 0 -1.056063 6.799249 10.478833 38 1 0 0.585254 5.774268 12.005619 39 1 0 3.171119 4.938385 8.671749 40 1 0 1.505850 5.946567 7.135437 41 1 0 1.964099 8.743476 2.368320 42 1 0 0.391096 11.011732 -0.911550 43 1 0 -1.638649 11.580983 0.486638 44 1 0 -0.933327 11.037685 4.900437 45 1 0 -0.173316 10.049994 6.169140 46 1 0 -0.411196 6.478188 3.653675 47 1 0 -2.187131 6.460161 3.608862 48 1 0 -1.280096 7.382848 2.396580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823491 0.000000 3 F 8.713359 5.416095 0.000000 4 O 4.663098 4.225958 4.799023 0.000000 5 N 5.454074 3.844726 5.507744 2.824904 0.000000 6 N 5.981016 5.147124 6.087355 3.062435 1.348047 7 N 7.640941 5.267170 5.406640 4.432507 2.188793 8 N 2.555656 5.212988 7.462986 2.804204 4.379175 9 N 9.344340 12.640150 13.291531 9.064875 10.174504 10 C 7.254948 5.796693 5.984988 4.013148 2.081592 11 C 6.586371 3.962727 5.069315 3.758255 1.345588 12 C 4.073088 2.989376 5.801236 2.416401 1.449184 13 C 4.022424 2.863791 4.882559 1.404818 2.478910 14 C 2.842122 2.977944 5.883185 2.440107 3.839812 15 C 3.722898 3.832670 5.626652 2.925476 5.026486 16 C 1.734703 4.171892 7.186178 2.959713 4.269370 17 C 1.717227 6.248880 9.559033 5.019415 5.935911 18 C 2.539747 6.279885 8.836569 4.123386 5.350306 19 C 8.189419 11.526225 12.386644 8.035536 9.179183 20 C 3.984812 7.573585 9.562204 4.807005 6.061893 21 C 4.697306 8.642212 10.906867 6.124611 7.050949 22 C 6.072240 9.874938 11.722779 7.013708 7.961603 23 C 6.755949 10.156450 11.327525 6.815054 8.004523 24 C 6.293453 9.271944 10.041376 5.664040 7.149926 25 C 4.977459 7.949821 9.085680 4.526389 6.126510 26 C 5.239627 2.369810 3.620101 2.354711 2.964302 27 C 6.417344 3.621561 2.346225 2.649067 3.586782 28 C 7.575189 4.072907 1.343195 4.034811 4.585761 29 C 7.799614 3.615565 2.348954 4.945387 5.057136 30 C 6.865671 2.344451 3.607177 4.793869 4.634331 31 C 5.545932 1.353885 4.062410 3.678136 3.623685 32 H 8.058141 6.870817 6.612351 4.736134 3.122827 33 H 6.738242 3.345211 4.866268 4.243788 2.134601 34 H 4.174949 4.769775 5.748636 0.974051 3.193821 35 H 2.832922 2.247924 6.200978 3.357905 4.124847 36 H 2.453406 7.151723 10.636825 6.083250 6.861621 37 H 4.418430 8.631740 11.410550 6.619076 7.296352 38 H 6.772167 10.728968 12.764211 8.034052 8.809910 39 H 7.120608 9.731476 9.907506 5.854076 7.480923 40 H 4.917785 7.347687 8.089209 3.677758 5.628660 41 H 6.583545 4.512016 2.586519 2.261295 3.714072 42 H 8.832097 4.506323 2.587884 5.988186 6.019439 43 H 7.287395 2.556273 4.508229 5.759966 5.365107 44 H 4.097805 2.295515 6.132933 3.359039 2.079503 45 H 3.530015 3.835358 6.740257 2.708672 2.046900 46 H 4.207529 4.673686 5.548241 2.578858 5.132331 47 H 3.481109 4.402415 6.595641 3.916702 5.940373 48 H 4.618625 3.530999 4.882548 3.303006 5.218969 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470726 6.433692 0.000000 9 N 9.213673 11.324355 7.629219 0.000000 10 C 1.319479 1.359539 5.757540 10.016313 0.000000 11 C 2.201929 1.320056 5.656269 11.365781 2.088283 12 C 2.433889 3.602149 3.347008 10.005415 3.473434 13 C 3.282265 4.361564 2.971127 10.019770 4.255469 14 C 4.613240 5.856038 2.478040 10.050359 5.709918 15 C 5.706746 6.850639 3.165539 10.352479 6.719647 16 C 4.741014 6.423311 1.301393 8.886039 6.000176 17 C 6.087778 8.068863 2.308039 7.753326 7.405055 18 C 5.291403 7.393442 1.381205 6.860457 6.598340 19 C 8.286426 10.449463 6.488661 1.157800 9.171255 20 C 5.678578 7.904984 2.466499 5.386240 6.910554 21 C 6.593790 8.840137 3.731542 4.830830 7.790159 22 C 7.315513 9.569831 4.876907 3.508051 8.409594 23 C 7.228578 9.448620 5.082839 2.596128 8.229079 24 C 6.402999 8.578124 4.250880 3.509153 7.398320 25 C 5.572279 7.763829 2.869476 4.832730 6.694519 26 C 3.974796 4.258983 4.436165 11.377586 4.571695 27 C 4.318629 4.307258 5.220212 11.593878 4.644884 28 C 5.384468 4.840108 6.568737 12.923464 5.462033 29 C 6.077297 5.305170 7.225929 13.985106 6.143832 30 C 5.838433 5.262095 6.684977 13.814226 6.087949 31 C 4.854498 4.757396 5.348730 12.572547 5.350178 32 H 2.099379 2.151779 6.388399 9.748233 1.080648 33 H 3.230186 2.150226 6.131361 12.296081 3.149486 34 H 3.196854 4.953866 1.989100 8.185392 4.315652 35 H 5.108314 6.105179 3.321278 10.944463 6.143882 36 H 6.963851 8.968239 3.350659 7.705472 8.270233 37 H 6.962619 9.159883 4.068340 5.637024 8.184436 38 H 8.148831 10.386778 5.836382 3.486446 9.215163 39 H 6.656665 8.724401 4.893688 3.488568 7.530230 40 H 5.151453 7.234529 2.520582 5.648859 6.243903 41 H 4.115240 4.381574 4.989541 10.819223 4.448706 42 H 7.014200 6.012403 8.301161 14.995927 6.952489 43 H 6.635116 5.943187 7.431674 14.705214 6.862545 44 H 3.262831 3.973285 4.035731 10.906588 4.128596 45 H 2.517042 4.195413 2.730805 9.136818 3.752601 46 H 5.578992 6.864232 2.969658 9.615355 6.578055 47 H 6.621085 7.852121 3.465554 10.532002 7.696647 48 H 6.030033 6.830246 4.170464 11.310895 6.892785 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337450 1.550170 0.000000 14 C 4.755681 2.547985 1.560060 0.000000 15 C 5.825999 3.914211 2.550751 1.534577 0.000000 16 C 5.433957 2.956609 2.519084 1.506594 2.483368 17 C 7.215266 4.762284 4.811545 3.914158 4.678282 18 C 6.676629 4.354650 4.269939 3.670100 4.345205 19 C 10.405537 8.932891 8.939961 8.923899 9.256549 20 C 7.401377 5.332703 5.288855 4.937121 5.476646 21 C 8.389594 6.364591 6.525111 6.143604 6.766522 22 C 9.275369 7.444723 7.595368 7.343215 7.880835 23 C 9.276431 7.635811 7.630927 7.538007 7.919837 24 C 8.393959 6.804138 6.610729 6.600952 6.860482 25 C 7.410600 5.607002 5.353575 5.237968 5.549759 26 C 3.204841 2.506216 1.524008 2.531158 3.007447 27 C 3.585779 3.567371 2.536667 3.624139 3.676925 28 C 4.216063 4.697442 3.806866 4.769542 4.686280 29 C 4.522009 5.053059 4.347782 5.121565 5.140123 30 C 4.220700 4.367319 3.843092 4.414620 4.682509 31 C 3.565551 3.090522 2.553928 3.112108 3.645293 32 H 3.131690 4.459109 5.181265 6.615917 7.564972 33 H 1.081526 2.858230 3.533793 4.812066 5.838692 34 H 4.330563 2.639195 1.931184 2.516925 3.080893 35 H 4.882056 2.764150 2.165461 1.093078 2.160176 36 H 8.138560 5.719206 5.869581 4.950120 5.679307 37 H 8.625023 6.510568 6.806972 6.303871 7.043739 38 H 10.114043 8.304091 8.555261 8.274765 8.862236 39 H 8.648706 7.269414 6.960613 7.081613 7.203290 40 H 6.857498 5.127005 4.641930 4.613480 4.772097 41 H 3.893022 3.818177 2.738816 3.875535 3.820468 42 H 5.345598 6.097972 5.430693 6.173529 6.109567 43 H 4.877130 5.043948 4.688095 5.085035 5.399728 44 H 2.739813 1.091309 2.188556 2.812825 4.236295 45 H 3.312783 1.091497 2.178737 2.764244 4.187534 46 H 5.995616 4.196728 2.768767 2.164384 1.091919 47 H 6.786049 4.711300 3.502286 2.170087 1.092080 48 H 5.787711 4.240022 2.811285 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737537 6.609163 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715906 3.024819 2.502026 3.721409 1.400894 22 C 5.973021 4.402658 3.774264 2.455102 2.421011 23 C 6.315638 5.195994 4.264347 1.438328 2.790114 24 C 5.539662 4.938891 3.764966 2.455422 2.420930 25 C 4.155423 3.758400 2.487088 3.722705 1.400266 26 C 3.861097 6.236579 5.760362 10.324595 6.780059 27 C 4.887742 7.254508 6.588926 10.604582 7.422733 28 C 6.137823 8.539375 7.938889 11.952577 8.804185 29 C 6.574854 8.973957 8.562234 12.974736 9.576886 30 C 5.853878 8.177498 7.947015 12.754528 9.093686 31 C 4.505684 6.812041 6.585291 11.493616 7.752668 32 H 6.794394 8.027898 7.129960 8.996471 7.234730 33 H 5.689542 7.596730 7.198251 11.304639 8.074385 34 H 2.498510 4.254636 3.238595 7.131613 3.837380 35 H 2.120639 4.258130 4.328280 9.804373 5.703438 36 H 3.489110 1.079825 2.209507 6.601055 2.936011 37 H 4.817912 2.735739 2.724553 4.588809 2.160536 38 H 6.862120 5.069350 4.649797 2.672808 3.405716 39 H 6.185192 5.879156 4.636419 2.673509 3.405666 40 H 3.775451 4.026348 2.685157 4.598349 2.150295 41 H 4.926458 7.183796 6.342025 9.873598 6.990621 42 H 7.640131 10.040745 9.640468 14.000264 10.650485 43 H 6.487053 8.716788 8.629859 13.627489 9.850511 44 H 3.345120 5.071543 4.942254 9.817376 6.063226 45 H 2.569440 3.921444 3.503310 8.052695 4.427189 46 H 2.756640 4.792209 4.175582 8.556122 5.070431 47 H 2.695589 4.495198 4.396650 9.427652 5.582059 48 H 3.437607 5.711955 5.399996 10.231233 6.522187 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428475 1.398923 0.000000 25 C 2.416863 2.791650 2.407601 1.387000 0.000000 26 C 8.039692 9.088889 9.052718 7.960459 6.744972 27 C 8.742975 9.662091 9.429794 8.224154 7.130928 28 C 10.124838 11.048121 10.798522 9.574739 8.501744 29 C 10.856413 11.878737 11.758063 10.592762 9.439717 30 C 10.305040 11.424549 11.465029 10.395871 9.157474 31 C 8.941638 10.082128 10.177903 9.157446 7.889945 32 H 8.031664 8.485586 8.196404 7.411241 6.896131 33 H 9.086046 10.059231 10.122987 9.227852 8.162501 34 H 5.161030 6.046575 5.877836 4.761874 3.580779 35 H 6.797579 8.069325 8.395015 7.546215 6.170062 36 H 2.925186 4.245390 5.260723 5.278616 4.282388 37 H 1.084724 2.136001 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332239 9.136726 8.770687 7.509949 6.517910 42 H 11.935835 12.948630 12.801991 11.617404 10.484476 43 H 11.011478 12.183019 12.309369 11.289510 10.019147 44 H 7.008717 8.169527 8.490044 7.733614 6.498966 45 H 5.361573 6.453538 6.740611 6.028625 4.845845 46 H 6.427415 7.413038 7.282404 6.126816 4.895333 47 H 6.781929 7.935297 8.076643 7.110668 5.798450 48 H 7.826846 8.927763 8.917575 7.806767 6.524792 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540761 5.471666 6.257558 7.030349 7.084580 33 H 3.038483 3.522522 3.890531 3.874901 3.430502 34 H 3.200153 3.616440 5.002470 5.883954 5.639437 35 H 2.741852 4.021309 4.968898 5.020344 4.064573 36 H 7.287540 8.328403 9.606743 10.007803 9.164810 37 H 8.326318 9.168241 10.531902 11.147194 10.472150 38 H 10.062369 10.680516 12.066667 12.865768 12.364960 39 H 8.198405 8.280136 9.582953 10.695552 10.638782 40 H 5.936270 6.206545 7.557973 8.548055 8.358918 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166665 1.083613 44 H 2.743356 3.986072 4.912565 4.963867 4.030674 45 H 3.457080 4.471202 5.688122 6.112648 5.416166 46 H 3.348599 3.696525 4.803846 5.520234 5.293100 47 H 4.008416 4.732350 5.658981 5.992659 5.437894 48 H 2.668315 3.178569 3.940605 4.284065 3.914602 31 32 33 34 35 31 C 0.000000 32 H 6.387108 0.000000 33 H 2.975614 4.164453 0.000000 34 H 4.435081 4.943914 4.908542 0.000000 35 H 2.795155 7.125468 4.727475 3.521261 0.000000 36 H 7.803588 8.848389 8.522537 5.294938 5.201030 37 H 9.090468 8.495934 9.251856 5.689598 6.804103 38 H 11.009090 9.252743 10.899737 7.070252 8.938493 39 H 9.472686 7.447991 9.512792 5.041738 8.089530 40 H 7.147467 6.504897 7.574945 2.790699 5.628689 41 H 3.371744 5.127950 4.106737 3.184373 4.515702 42 H 3.388299 7.790162 4.636827 6.936790 6.027321 43 H 2.134360 7.878983 3.949430 6.557289 4.532511 44 H 2.796473 5.164341 2.700427 3.627728 2.583756 45 H 4.097985 4.600119 3.801252 2.521769 3.093849 46 H 4.290358 7.312743 6.170765 2.632697 3.062786 47 H 4.443583 8.541668 6.760771 3.904555 2.515627 48 H 3.114260 7.776420 5.645520 3.731958 2.484139 36 37 38 39 40 36 H 0.000000 37 H 2.306186 0.000000 38 H 4.709971 2.464870 0.000000 39 H 6.292945 4.959580 4.301173 0.000000 40 H 4.751894 4.297530 4.959422 2.479881 0.000000 41 H 8.260561 8.870278 10.178161 7.461156 5.545999 42 H 11.070016 12.230295 13.939942 11.681340 9.573535 43 H 9.652062 11.092717 13.090096 11.586804 9.265045 44 H 5.958036 7.006990 8.971804 8.262611 6.071598 45 H 4.827682 5.469922 7.274734 6.601277 4.537780 46 H 5.805252 6.863070 8.440580 6.354923 4.010032 47 H 5.388766 6.970711 8.869166 7.527249 5.132117 48 H 6.710790 8.106392 9.919712 8.072575 5.681651 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529593 0.000000 44 H 4.479966 5.961037 4.502697 0.000000 45 H 4.552117 7.167962 6.064813 1.778415 0.000000 46 H 3.525009 6.483670 6.129868 4.755634 4.375152 47 H 4.897467 6.913623 6.022619 4.918732 4.847410 48 H 3.518082 5.187042 4.626098 4.443803 4.750878 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361368 0.0722602 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9196121187 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000027 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1091. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2257 857. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1091. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3122 1512. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000050 -0.000003366 -0.000001496 2 9 -0.000001043 -0.000001424 -0.000000324 3 9 0.000001349 0.000003435 0.000001126 4 8 0.000000517 0.000001027 0.000000260 5 7 -0.000002169 0.000000819 0.000001083 6 7 -0.000002321 0.000001581 0.000001424 7 7 -0.000003267 0.000002505 0.000002056 8 7 0.000000668 -0.000001090 -0.000000721 9 7 0.000001197 0.000001213 0.000000146 10 6 -0.000003032 0.000002484 0.000002173 11 6 -0.000002807 0.000001489 0.000001506 12 6 -0.000001683 -0.000000304 0.000000372 13 6 -0.000000001 0.000000046 0.000000002 14 6 0.000000611 -0.000001286 -0.000000766 15 6 0.000002196 -0.000000939 -0.000001125 16 6 0.000000474 -0.000001689 -0.000000957 17 6 0.000000129 -0.000003036 -0.000001443 18 6 0.000000352 -0.000001787 -0.000000823 19 6 0.000001200 0.000000644 0.000000088 20 6 0.000000622 -0.000001148 -0.000000726 21 6 0.000000074 -0.000001762 -0.000000810 22 6 0.000000162 -0.000001129 -0.000000573 23 6 0.000000852 0.000000121 -0.000000319 24 6 0.000001464 0.000000701 -0.000000165 25 6 0.000001230 0.000000128 -0.000000339 26 6 0.000000063 0.000000514 0.000000233 27 6 0.000000658 0.000001796 0.000000592 28 6 0.000000784 0.000002216 0.000000778 29 6 0.000000257 0.000001482 0.000000594 30 6 -0.000000355 0.000000248 0.000000203 31 6 -0.000000384 -0.000000222 0.000000058 32 1 -0.000003179 0.000003319 0.000002486 33 1 -0.000002849 0.000000977 0.000001347 34 1 0.000000560 0.000000638 0.000000127 35 1 0.000000180 -0.000001930 -0.000000919 36 1 -0.000000079 -0.000003811 -0.000001723 37 1 -0.000000481 -0.000002717 -0.000001070 38 1 -0.000000170 -0.000001645 -0.000000681 39 1 0.000001966 0.000001667 0.000000146 40 1 0.000001679 0.000000584 -0.000000256 41 1 0.000001087 0.000002383 0.000000734 42 1 0.000000346 0.000001883 0.000000732 43 1 -0.000000748 -0.000000390 0.000000052 44 1 -0.000002058 -0.000001005 0.000000210 45 1 -0.000001673 -0.000000673 0.000000213 46 1 0.000002610 -0.000000161 -0.000000894 47 1 0.000002654 -0.000001785 -0.000001633 48 1 0.000002309 -0.000000601 -0.000000978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003811 RMS 0.000001442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000029 Search for a local minimum. Step number 58 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 58 DE= 9.09D-12 DEPred=-1.97D-11 R=-4.61D-01 Trust test=-4.61D-01 RLast= 7.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00126 0.00282 0.00319 0.00374 0.00686 Eigenvalues --- 0.00856 0.01009 0.01282 0.01355 0.01635 Eigenvalues --- 0.01699 0.01810 0.01893 0.02099 0.02103 Eigenvalues --- 0.02151 0.02160 0.02191 0.02196 0.02202 Eigenvalues --- 0.02209 0.02212 0.02223 0.02233 0.02240 Eigenvalues --- 0.02265 0.02273 0.02274 0.02296 0.02434 Eigenvalues --- 0.02485 0.02490 0.02972 0.03714 0.04565 Eigenvalues --- 0.04817 0.05166 0.05416 0.05552 0.05596 Eigenvalues --- 0.05665 0.05986 0.06666 0.06892 0.07288 Eigenvalues --- 0.07832 0.08447 0.08616 0.09480 0.12656 Eigenvalues --- 0.15178 0.15561 0.15937 0.15960 0.15987 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16012 Eigenvalues --- 0.16028 0.16058 0.16195 0.17183 0.17576 Eigenvalues --- 0.18925 0.19590 0.21527 0.22031 0.22062 Eigenvalues --- 0.22941 0.22950 0.23375 0.23658 0.24119 Eigenvalues --- 0.24609 0.24647 0.24894 0.24932 0.24982 Eigenvalues --- 0.25114 0.25413 0.25906 0.26008 0.27488 Eigenvalues --- 0.28626 0.29428 0.29594 0.30671 0.31307 Eigenvalues --- 0.33204 0.34249 0.34331 0.34569 0.34616 Eigenvalues --- 0.34701 0.34916 0.34962 0.35393 0.35449 Eigenvalues --- 0.35494 0.35518 0.35545 0.35586 0.35608 Eigenvalues --- 0.35700 0.35809 0.36088 0.36302 0.37644 Eigenvalues --- 0.38585 0.39436 0.40305 0.42384 0.42556 Eigenvalues --- 0.43149 0.43761 0.45831 0.46063 0.46612 Eigenvalues --- 0.46921 0.47037 0.47124 0.47431 0.47726 Eigenvalues --- 0.48051 0.49267 0.50379 0.51840 0.52461 Eigenvalues --- 0.53251 0.53690 0.54162 0.56374 0.60124 Eigenvalues --- 0.64914 0.68214 1.30696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-1.52114180D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.26224936D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002736 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 -0.00000 0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 -0.00000 0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 0.00000 0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 -0.00000 0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 0.00000 0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 -0.00000 0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 0.00000 0.00000 0.00000 0.00000 2.54279 R9 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 -0.00000 0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R12 2.49454 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 0.00000 0.00000 0.00000 0.00000 2.45928 R14 2.61010 0.00000 0.00000 0.00000 0.00000 2.61010 R15 2.18792 -0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 0.00000 0.00000 -0.00000 -0.00000 2.04213 R17 2.04379 -0.00000 0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 0.00000 0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 -0.00000 0.00000 -0.00000 -0.00000 2.06227 R20 2.06263 -0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.94809 0.00000 0.00000 0.00000 0.00000 2.94809 R22 2.87996 -0.00000 0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 0.00000 0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 -0.00000 0.00000 -0.00000 -0.00000 2.84705 R25 2.06562 0.00000 0.00000 -0.00000 -0.00000 2.06562 R26 2.06343 -0.00000 0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R28 2.06416 -0.00000 0.00000 -0.00000 -0.00000 2.06416 R29 2.58320 -0.00000 0.00000 0.00000 0.00000 2.58320 R30 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 0.00000 0.00000 0.00000 0.00000 2.78605 R32 2.71805 0.00000 0.00000 0.00000 0.00000 2.71805 R33 2.64731 0.00000 0.00000 0.00000 0.00000 2.64731 R34 2.64612 -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 0.000136 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-8.003569D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963023 7.943733 6.660967 2 9 0 -2.017638 10.800348 2.891110 3 9 0 2.343949 9.541041 -0.062664 4 8 0 1.107481 8.410698 4.434457 5 7 0 1.136122 11.165408 5.059622 6 7 0 2.178822 10.894645 5.869988 7 7 0 2.712367 12.542435 4.419263 8 7 0 -0.481835 7.355684 6.489843 9 7 0 3.710766 4.229918 12.044721 10 6 0 3.096888 11.744588 5.450734 11 6 0 1.473305 12.143720 4.199495 12 6 0 -0.086413 10.390990 5.135919 13 6 0 -0.045351 9.171876 4.179310 14 6 0 -1.329310 8.305108 4.363566 15 6 0 -1.300498 7.076300 3.444802 16 6 0 -1.461604 7.858355 5.796303 17 6 0 -2.194819 7.254348 8.033366 18 6 0 -0.875547 7.013327 7.768714 19 6 0 2.937339 4.702897 11.324581 20 6 0 0.107875 6.426481 8.697204 21 6 0 -0.142371 6.376812 10.074670 22 6 0 0.779902 5.809662 10.939794 23 6 0 1.975690 5.289787 10.430388 24 6 0 2.242044 5.342038 9.058050 25 6 0 1.310265 5.908265 8.200761 26 6 0 0.057533 9.665800 2.741238 27 6 0 1.171746 9.358337 1.961522 28 6 0 1.260282 9.850200 0.668267 29 6 0 0.278761 10.647957 0.102627 30 6 0 -0.837671 10.960946 0.871621 31 6 0 -0.925921 10.468033 2.162601 32 1 0 4.074833 11.795260 5.907742 33 1 0 0.791913 12.527182 3.452260 34 1 0 0.984182 7.984381 5.301537 35 1 0 -2.195661 8.924053 4.116256 36 1 0 -2.751465 7.048983 8.935580 37 1 0 -1.056036 6.799288 10.478843 38 1 0 0.585271 5.774282 12.005622 39 1 0 3.171087 4.938313 8.671735 40 1 0 1.505827 5.946521 7.135430 41 1 0 1.964111 8.743490 2.368327 42 1 0 0.391098 11.011722 -0.911555 43 1 0 -1.638655 11.580961 0.486625 44 1 0 -0.933342 11.037683 4.900432 45 1 0 -0.173322 10.050002 6.169137 46 1 0 -0.411170 6.478181 3.653696 47 1 0 -2.187105 6.460144 3.608867 48 1 0 -1.280064 7.382828 2.396587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823466 0.000000 3 F 8.713355 5.416095 0.000000 4 O 4.663090 4.225958 4.799023 0.000000 5 N 5.454034 3.844726 5.507742 2.824903 0.000000 6 N 5.980979 5.147124 6.087354 3.062437 1.348047 7 N 7.640901 5.267169 5.406642 4.432510 2.188793 8 N 2.555657 5.212992 7.462988 2.804210 4.379191 9 N 9.344340 12.640165 13.291538 9.064884 10.174547 10 C 7.254908 5.796693 5.984989 4.013152 2.081591 11 C 6.586330 3.962727 5.069316 3.758257 1.345588 12 C 4.073049 2.989377 5.801236 2.416400 1.449184 13 C 4.022408 2.863791 4.882559 1.404818 2.478910 14 C 2.842123 2.977944 5.883186 2.440107 3.839813 15 C 3.722922 3.832675 5.626656 2.925473 5.026486 16 C 1.734703 4.171887 7.186178 2.959713 4.269365 17 C 1.717227 6.248864 9.559031 5.019409 5.935883 18 C 2.539747 6.279882 8.836570 4.123386 5.350305 19 C 8.189419 11.526237 12.386650 8.035545 9.179223 20 C 3.984813 7.573589 9.562206 4.807009 6.061907 21 C 4.697307 8.642213 10.906864 6.124608 7.050951 22 C 6.072240 9.874942 11.722777 7.013708 7.961616 23 C 6.755950 10.156460 11.327530 6.815062 8.004557 24 C 6.293453 9.271958 10.041387 5.664055 7.149974 25 C 4.977459 7.949831 9.085690 4.526405 6.126552 26 C 5.239614 2.369810 3.620101 2.354711 2.964301 27 C 6.417337 3.621561 2.346225 2.649067 3.586781 28 C 7.575182 4.072908 1.343195 4.034812 4.585759 29 C 7.799603 3.615564 2.348954 4.945387 5.057135 30 C 6.865656 2.344451 3.607177 4.793869 4.634330 31 C 5.545915 1.353885 4.062410 3.678136 3.623684 32 H 8.058104 6.870817 6.612353 4.736139 3.122826 33 H 6.738201 3.345209 4.866267 4.243788 2.134601 34 H 4.174941 4.769775 5.748635 0.974051 3.193829 35 H 2.832918 2.247923 6.200976 3.357906 4.124850 36 H 2.453406 7.151703 10.636823 6.083243 6.861584 37 H 4.418431 8.631736 11.410543 6.619067 7.296336 38 H 6.772168 10.728971 12.764206 8.034049 8.809915 39 H 7.120608 9.731493 9.907522 5.854098 7.480987 40 H 4.917784 7.347700 8.089226 3.677785 5.628716 41 H 6.583542 4.512016 2.586519 2.261296 3.714070 42 H 8.832088 4.506323 2.587884 5.988186 6.019438 43 H 7.287378 2.556273 4.508229 5.759966 5.365107 44 H 4.097758 2.295518 6.132935 3.359039 2.079503 45 H 3.529972 3.835360 6.740255 2.708670 2.046900 46 H 4.207550 4.673693 5.548254 2.578858 5.132332 47 H 3.481149 4.402416 6.595644 3.916702 5.940373 48 H 4.618647 3.531008 4.882547 3.302998 5.218967 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470745 6.433710 0.000000 9 N 9.213727 11.324414 7.629219 0.000000 10 C 1.319479 1.359539 5.757559 10.016376 0.000000 11 C 2.201929 1.320056 5.656285 11.365829 2.088283 12 C 2.433889 3.602150 3.347022 10.005444 3.473434 13 C 3.282266 4.361566 2.971134 10.019783 4.255471 14 C 4.613242 5.856040 2.478038 10.050357 5.709920 15 C 5.706746 6.850642 3.165524 10.352452 6.719649 16 C 4.741011 6.423308 1.301393 8.886039 6.000173 17 C 6.087750 8.068834 2.308039 7.753327 7.405026 18 C 5.291404 7.393442 1.381205 6.860457 6.598341 19 C 8.286475 10.449516 6.488661 1.157800 9.171312 20 C 5.678596 7.905002 2.466499 5.386240 6.910574 21 C 6.593793 8.840140 3.731543 4.830830 7.790161 22 C 7.315528 9.569847 4.876907 3.508051 8.409611 23 C 7.228620 9.448663 5.082839 2.596128 8.229126 24 C 6.403061 8.578186 4.250879 3.509153 7.398388 25 C 5.572332 7.763880 2.869475 4.832730 6.694576 26 C 3.974796 4.258984 4.436169 11.377597 4.571696 27 C 4.318629 4.307260 5.220215 11.593887 4.644886 28 C 5.384467 4.840109 6.568739 12.923473 5.462034 29 C 6.077297 5.305170 7.225932 13.985116 6.143833 30 C 5.838433 5.262095 6.684980 13.814238 6.087949 31 C 4.854498 4.757396 5.348734 12.572559 5.350178 32 H 2.099379 2.151779 6.388419 9.748305 1.080648 33 H 3.230186 2.150226 6.131373 12.296124 3.149486 34 H 3.196864 4.953877 1.989105 8.185400 4.315663 35 H 5.108317 6.105182 3.321279 10.944466 6.143885 36 H 6.963814 8.968199 3.350659 7.705473 8.270193 37 H 6.962600 9.159864 4.068342 5.637024 8.184416 38 H 8.148836 10.386784 5.836383 3.486446 9.215169 39 H 6.656747 8.724484 4.893687 3.488568 7.530322 40 H 5.151524 7.234597 2.520580 5.648860 6.243978 41 H 4.115240 4.381577 4.989544 10.819230 4.448709 42 H 7.014199 6.012403 8.301164 14.995937 6.952489 43 H 6.635116 5.943187 7.431677 14.705227 6.862545 44 H 3.262830 3.973285 4.035741 10.906616 4.128595 45 H 2.517040 4.195412 2.730821 9.136848 3.752599 46 H 5.578994 6.864238 2.969636 9.615318 6.578060 47 H 6.621086 7.852123 3.465539 10.531971 7.696649 48 H 6.030030 6.830247 4.170450 11.310867 6.892784 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337451 1.550170 0.000000 14 C 4.755682 2.547985 1.560060 0.000000 15 C 5.826001 3.914211 2.550752 1.534577 0.000000 16 C 5.433952 2.956602 2.519082 1.506594 2.483369 17 C 7.215238 4.762257 4.811535 3.914158 4.678293 18 C 6.676628 4.354646 4.269938 3.670099 4.345200 19 C 10.405580 8.932918 8.939972 8.923898 9.256524 20 C 7.401392 5.332713 5.288859 4.937120 5.476633 21 C 8.389596 6.364591 6.525110 6.143603 6.766513 22 C 9.275383 7.444732 7.595371 7.343214 7.880821 23 C 9.276467 7.635833 7.630937 7.538005 7.919814 24 C 8.394010 6.804171 6.610744 6.600949 6.860454 25 C 7.410642 5.607031 5.353590 5.237965 5.549734 26 C 3.204842 2.506216 1.524007 2.531159 3.007450 27 C 3.585780 3.567371 2.536667 3.624140 3.676928 28 C 4.216063 4.697442 3.806866 4.769542 4.686284 29 C 4.522009 5.053059 4.347782 5.121565 5.140128 30 C 4.220700 4.367319 3.843091 4.414620 4.682514 31 C 3.565551 3.090523 2.553927 3.112108 3.645298 32 H 3.131690 4.459109 5.181268 6.615920 7.564974 33 H 1.081526 2.858230 3.533793 4.812066 5.838694 34 H 4.330571 2.639199 1.931185 2.516923 3.080883 35 H 4.882058 2.764153 2.165462 1.093078 2.160176 36 H 8.138521 5.719173 5.869568 4.950120 5.679322 37 H 8.625007 6.510556 6.806965 6.303871 7.043738 38 H 10.114049 8.304094 8.555261 8.274764 8.862225 39 H 8.648774 7.269456 6.960633 7.081610 7.203256 40 H 6.857555 5.127044 4.641951 4.613476 4.772064 41 H 3.893023 3.818176 2.738816 3.875536 3.820470 42 H 5.345598 6.097972 5.430693 6.173529 6.109573 43 H 4.877130 5.043949 4.688095 5.085035 5.399734 44 H 2.739813 1.091309 2.188556 2.812825 4.236297 45 H 3.312782 1.091497 2.178737 2.764246 4.187533 46 H 5.995622 4.196729 2.768770 2.164384 1.091919 47 H 6.786050 4.711300 3.502286 2.170086 1.092080 48 H 5.787712 4.240022 2.811283 2.173023 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737537 6.609164 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715906 3.024820 2.502026 3.721409 1.400894 22 C 5.973022 4.402658 3.774264 2.455102 2.421011 23 C 6.315638 5.195995 4.264347 1.438329 2.790114 24 C 5.539662 4.938892 3.764966 2.455422 2.420930 25 C 4.155422 3.758401 2.487087 3.722705 1.400266 26 C 3.861095 6.236570 5.760361 10.324605 6.780063 27 C 4.887742 7.254503 6.588927 10.604590 7.422736 28 C 6.137823 8.539371 7.938889 11.952585 8.804188 29 C 6.574853 8.973950 8.562233 12.974745 9.576889 30 C 5.853875 8.177488 7.947013 12.754539 9.093689 31 C 4.505681 6.812030 6.585289 11.493627 7.752671 32 H 6.794393 8.027869 7.129962 8.996535 7.234752 33 H 5.689536 7.596701 7.198249 11.304677 8.074397 34 H 2.498509 4.254631 3.238595 7.131621 3.837384 35 H 2.120639 4.258129 4.328281 9.804376 5.703440 36 H 3.489110 1.079825 2.209507 6.601056 2.936011 37 H 4.817914 2.735739 2.724554 4.588809 2.160536 38 H 6.862121 5.069351 4.649798 2.672808 3.405717 39 H 6.185191 5.879156 4.636419 2.673509 3.405666 40 H 3.775450 4.026348 2.685157 4.598349 2.150295 41 H 4.926460 7.183794 6.342026 9.873604 6.990624 42 H 7.640130 10.040738 9.640467 14.000273 10.650487 43 H 6.487050 8.716776 8.629856 13.627501 9.850514 44 H 3.345112 5.071511 4.942249 9.817402 6.063233 45 H 2.569434 3.921413 3.503307 8.052723 4.427199 46 H 2.756639 4.792217 4.175572 8.556087 5.070410 47 H 2.695593 4.495220 4.396648 9.427623 5.582046 48 H 3.437608 5.711966 5.399991 10.231207 6.522173 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428475 1.398923 0.000000 25 C 2.416863 2.791650 2.407601 1.387000 0.000000 26 C 8.039691 9.088891 9.052726 7.960473 6.744984 27 C 8.742973 9.662091 9.429800 8.224167 7.130939 28 C 10.124835 11.048121 10.798528 9.574751 8.501754 29 C 10.856411 11.878738 11.758070 10.592774 9.439727 30 C 10.305040 11.424551 11.465037 10.395884 9.157484 31 C 8.941637 10.082131 10.177912 9.157459 7.889955 32 H 8.031667 8.485605 8.196458 7.411318 6.896193 33 H 9.086047 10.059243 10.123018 9.227896 8.162537 34 H 5.161027 6.046575 5.877843 4.761889 3.580795 35 H 6.797583 8.069329 8.395018 7.546216 6.170063 36 H 2.925186 4.245391 5.260724 5.278617 4.282389 37 H 1.084723 2.136001 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875115 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332236 9.136725 8.770692 7.509962 6.517922 42 H 11.935833 12.948631 12.801998 11.617415 10.484486 43 H 11.011478 12.183023 12.309378 11.289522 10.019157 44 H 7.008716 8.169535 8.490065 7.733643 6.498991 45 H 5.361573 6.453548 6.740635 6.028660 4.845876 46 H 6.427398 7.413015 7.282372 6.126778 4.895299 47 H 6.781924 7.935284 8.076617 7.110634 5.798419 48 H 7.826837 8.927748 8.917551 7.806738 6.524766 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385550 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540762 5.471669 6.257560 7.030350 7.084581 33 H 3.038482 3.522521 3.890530 3.874901 3.430501 34 H 3.200153 3.616440 5.002470 5.883954 5.639437 35 H 2.741851 4.021307 4.968895 5.020341 4.064570 36 H 7.287529 8.328397 9.606737 10.007794 9.164797 37 H 8.326312 9.168234 10.531895 11.147187 10.472144 38 H 10.062368 10.680513 12.066664 12.865766 12.364960 39 H 8.198424 8.280154 9.582971 10.695569 10.638799 40 H 5.936288 6.206563 7.557990 8.548070 8.358932 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166664 1.083613 44 H 2.743358 3.986074 4.912568 4.963870 4.030677 45 H 3.457080 4.471201 5.688121 6.112648 5.416166 46 H 3.348608 3.696536 4.803858 5.520246 5.293111 47 H 4.008417 4.732351 5.658983 5.992661 5.437896 48 H 2.668316 3.178568 3.940606 4.284070 3.914609 31 32 33 34 35 31 C 0.000000 32 H 6.387109 0.000000 33 H 2.975613 4.164453 0.000000 34 H 4.435081 4.943926 4.908547 0.000000 35 H 2.795153 7.125471 4.727475 3.521260 0.000000 36 H 7.803573 8.848350 8.522499 5.294932 5.201028 37 H 9.090462 8.495912 9.251841 5.689590 6.804108 38 H 11.009090 9.252749 10.899742 7.070250 8.938498 39 H 9.472704 7.448097 9.512851 5.041758 8.089530 40 H 7.147482 6.504980 7.574993 2.790726 5.628687 41 H 3.371744 5.127953 4.106737 3.184372 4.515701 42 H 3.388299 7.790163 4.636826 6.936789 6.027318 43 H 2.134360 7.878984 3.949429 6.557289 4.532509 44 H 2.796475 5.164340 2.700428 3.627732 2.583759 45 H 4.097986 4.600117 3.801252 2.521773 3.093855 46 H 4.290367 7.312748 6.170770 2.632684 3.062786 47 H 4.443584 8.541671 6.760771 3.904547 2.515624 48 H 3.114267 7.776419 5.645522 3.731944 2.484141 36 37 38 39 40 36 H 0.000000 37 H 2.306185 0.000000 38 H 4.709972 2.464870 0.000000 39 H 6.292946 4.959580 4.301173 0.000000 40 H 4.751895 4.297530 4.959422 2.479881 0.000000 41 H 8.260558 8.870270 10.178156 7.461175 5.546020 42 H 11.070007 12.230289 13.939941 11.681356 9.573549 43 H 9.652047 11.092712 13.090098 11.586821 9.265057 44 H 5.957997 7.006977 8.971807 8.262650 6.071630 45 H 4.827644 5.469908 7.274737 6.601321 4.537821 46 H 5.805265 6.863061 8.440560 6.354879 4.009989 47 H 5.388795 6.970718 8.869158 7.527206 5.132075 48 H 6.710805 8.106391 9.919700 8.072539 5.681619 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479967 5.961040 4.502700 0.000000 45 H 4.552115 7.167962 6.064815 1.778415 0.000000 46 H 3.525019 6.483682 6.129879 4.755636 4.375149 47 H 4.897469 6.913624 6.022620 4.918732 4.847410 48 H 3.518077 5.187047 4.626107 4.443807 4.750877 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361373 0.0722600 0.0650453 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9194096918 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000029 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2026. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 3454 3328. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2026. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 2787 2668. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 -0.000000061 -0.000003397 -0.000001535 2 9 -0.000000997 -0.000001401 -0.000000301 3 9 0.000001374 0.000003416 0.000001106 4 8 0.000000586 0.000000997 0.000000273 5 7 -0.000002458 0.000000903 0.000001161 6 7 -0.000002364 0.000001591 0.000001372 7 7 -0.000003126 0.000002404 0.000002292 8 7 0.000000552 -0.000000890 -0.000000604 9 7 0.000001200 0.000001250 0.000000136 10 6 -0.000002830 0.000002672 0.000001941 11 6 -0.000002936 0.000001197 0.000001579 12 6 -0.000001379 -0.000000252 0.000000305 13 6 -0.000000280 -0.000000091 0.000000041 14 6 0.000000817 -0.000001020 -0.000000743 15 6 0.000002064 -0.000000877 -0.000001033 16 6 0.000000689 -0.000001992 -0.000000836 17 6 0.000000084 -0.000003193 -0.000001391 18 6 0.000000526 -0.000001712 -0.000001069 19 6 0.000001042 0.000000723 -0.000000050 20 6 0.000000555 -0.000001134 -0.000000675 21 6 0.000000073 -0.000001780 -0.000000862 22 6 0.000000264 -0.000001198 -0.000000644 23 6 0.000000975 0.000000045 -0.000000209 24 6 0.000001385 0.000000767 -0.000000072 25 6 0.000001250 0.000000111 -0.000000345 26 6 0.000000101 0.000000524 0.000000183 27 6 0.000000740 0.000001710 0.000000600 28 6 0.000000644 0.000002281 0.000000736 29 6 0.000000364 0.000001481 0.000000550 30 6 -0.000000320 0.000000217 0.000000287 31 6 -0.000000510 -0.000000166 -0.000000045 32 1 -0.000003197 0.000003288 0.000002483 33 1 -0.000002862 0.000001064 0.000001294 34 1 0.000000522 0.000000617 0.000000121 35 1 0.000000204 -0.000001892 -0.000000948 36 1 -0.000000119 -0.000003842 -0.000001675 37 1 -0.000000515 -0.000002728 -0.000001065 38 1 -0.000000191 -0.000001657 -0.000000678 39 1 0.000001972 0.000001710 0.000000148 40 1 0.000001690 0.000000611 -0.000000257 41 1 0.000001061 0.000002387 0.000000729 42 1 0.000000346 0.000001880 0.000000756 43 1 -0.000000754 -0.000000378 0.000000075 44 1 -0.000002138 -0.000000983 0.000000157 45 1 -0.000001711 -0.000000688 0.000000257 46 1 0.000002675 -0.000000164 -0.000000882 47 1 0.000002670 -0.000001800 -0.000001634 48 1 0.000002321 -0.000000608 -0.000001031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003842 RMS 0.000001445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000337 RMS 0.000000066 Search for a local minimum. Step number 59 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 59 DE= -2.18D-11 DEPred=-8.00D-12 R= 2.73D+00 Trust test= 2.73D+00 RLast= 9.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00174 0.00228 0.00287 0.00326 0.00684 Eigenvalues --- 0.00853 0.00996 0.01281 0.01414 0.01642 Eigenvalues --- 0.01712 0.01813 0.01893 0.02092 0.02101 Eigenvalues --- 0.02151 0.02160 0.02192 0.02197 0.02205 Eigenvalues --- 0.02206 0.02212 0.02224 0.02233 0.02240 Eigenvalues --- 0.02265 0.02272 0.02276 0.02294 0.02438 Eigenvalues --- 0.02489 0.02494 0.02972 0.03766 0.04571 Eigenvalues --- 0.04800 0.05135 0.05425 0.05544 0.05601 Eigenvalues --- 0.05666 0.06008 0.06647 0.06876 0.07345 Eigenvalues --- 0.07836 0.08406 0.08641 0.09485 0.12663 Eigenvalues --- 0.14868 0.15495 0.15944 0.15954 0.15986 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16013 Eigenvalues --- 0.16032 0.16050 0.16202 0.17149 0.17463 Eigenvalues --- 0.18891 0.19838 0.21563 0.21984 0.22034 Eigenvalues --- 0.22717 0.22950 0.23341 0.23690 0.24129 Eigenvalues --- 0.24630 0.24654 0.24864 0.24940 0.24988 Eigenvalues --- 0.25092 0.25418 0.25931 0.26057 0.27238 Eigenvalues --- 0.28734 0.29407 0.29636 0.30649 0.31329 Eigenvalues --- 0.33244 0.34211 0.34351 0.34576 0.34617 Eigenvalues --- 0.34722 0.34926 0.35011 0.35401 0.35455 Eigenvalues --- 0.35496 0.35516 0.35546 0.35591 0.35621 Eigenvalues --- 0.35704 0.35827 0.36092 0.36319 0.37572 Eigenvalues --- 0.38628 0.39394 0.40220 0.42318 0.42557 Eigenvalues --- 0.43107 0.43711 0.45832 0.46124 0.46588 Eigenvalues --- 0.46928 0.47042 0.47264 0.47601 0.47757 Eigenvalues --- 0.48052 0.49394 0.50381 0.51945 0.52436 Eigenvalues --- 0.53100 0.53672 0.54216 0.56343 0.60103 Eigenvalues --- 0.64946 0.68281 1.30797 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-9.34374663D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.26394 0.73606 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 3.27811 0.00000 0.00000 0.00000 0.00000 3.27811 R2 3.24509 -0.00000 0.00000 -0.00000 0.00000 3.24509 R3 2.55847 -0.00000 0.00000 0.00000 0.00000 2.55847 R4 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 0.00000 0.00000 0.00000 0.00000 2.65472 R6 1.84069 0.00000 0.00000 0.00000 0.00000 1.84069 R7 2.54744 0.00000 0.00000 -0.00000 0.00000 2.54744 R8 2.54279 -0.00000 -0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 -0.00000 -0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 0.00000 0.00000 -0.00000 0.00000 2.49345 R11 2.56916 -0.00000 -0.00000 0.00000 -0.00000 2.56916 R12 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 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-0.00022 D98 -3.13421 -0.00000 -0.00000 -0.00000 -0.00000 -3.13421 D99 3.13807 0.00000 0.00000 -0.00000 0.00000 3.13807 D100 0.00408 -0.00000 -0.00000 -0.00000 -0.00000 0.00408 D101 -3.11013 0.00000 0.00000 0.00000 0.00000 -3.11013 D102 0.02546 0.00000 -0.00000 0.00000 0.00000 0.02546 D103 0.00023 -0.00000 0.00000 -0.00000 0.00000 0.00023 D104 3.13583 0.00000 0.00000 -0.00000 0.00000 3.13583 D105 -0.02050 0.00000 -0.00000 -0.00000 -0.00000 -0.02050 D106 3.10838 -0.00000 -0.00000 -0.00000 -0.00000 3.10838 D107 -3.13041 0.00000 -0.00000 0.00000 -0.00000 -3.13041 D108 -0.00154 -0.00000 -0.00000 0.00000 -0.00000 -0.00154 D109 3.14065 0.00000 0.00000 0.00000 0.00000 3.14065 D110 0.00121 0.00000 0.00000 -0.00000 0.00000 0.00121 D111 0.00507 -0.00000 0.00000 -0.00000 0.00000 0.00507 D112 -3.13437 0.00000 0.00000 -0.00000 0.00000 -3.13437 D113 -3.14078 -0.00000 -0.00000 0.00000 -0.00000 -3.14078 D114 -0.00006 -0.00000 -0.00000 0.00000 0.00000 -0.00006 D115 -0.00135 -0.00000 -0.00000 0.00000 -0.00000 -0.00135 D116 3.13938 -0.00000 -0.00000 0.00000 -0.00000 3.13938 D117 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D118 3.14050 -0.00000 0.00000 0.00000 0.00000 3.14050 D119 -3.14066 -0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D120 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 D121 3.13044 -0.00000 0.00000 -0.00000 -0.00000 3.13044 D122 0.00140 0.00000 0.00000 -0.00000 0.00000 0.00140 D123 -0.01003 -0.00000 -0.00000 -0.00000 -0.00000 -0.01003 D124 -3.13907 0.00000 0.00000 -0.00000 0.00000 -3.13907 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 0.000020 0.000004 NO Predicted change in Energy=-2.554082D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963037 7.943694 6.660954 2 9 0 -2.017633 10.800361 2.891118 3 9 0 2.343940 9.541035 -0.062669 4 8 0 1.107475 8.410687 4.434452 5 7 0 1.136133 11.165395 5.059626 6 7 0 2.178834 10.894622 5.869988 7 7 0 2.712386 12.542414 4.419267 8 7 0 -0.481837 7.355690 6.489844 9 7 0 3.710780 4.229963 12.044731 10 6 0 3.096905 11.744560 5.450733 11 6 0 1.473320 12.143708 4.199501 12 6 0 -0.086406 10.390985 5.135922 13 6 0 -0.045353 9.171873 4.179310 14 6 0 -1.329316 8.305112 4.363566 15 6 0 -1.300516 7.076310 3.444794 16 6 0 -1.461610 7.858350 5.796300 17 6 0 -2.194830 7.254311 8.033353 18 6 0 -0.875552 7.013317 7.768709 19 6 0 2.937349 4.702933 11.324589 20 6 0 0.107874 6.426482 8.697202 21 6 0 -0.142380 6.376803 10.074667 22 6 0 0.779896 5.809665 10.939793 23 6 0 1.975696 5.289810 10.430393 24 6 0 2.242057 5.342071 9.058057 25 6 0 1.310275 5.908287 8.200764 26 6 0 0.057531 9.665800 2.741239 27 6 0 1.171740 9.358333 1.961519 28 6 0 1.260277 9.850199 0.668265 29 6 0 0.278760 10.647964 0.102631 30 6 0 -0.837668 10.960958 0.871628 31 6 0 -0.925920 10.468041 2.162606 32 1 0 4.074852 11.795223 5.907739 33 1 0 0.791929 12.527179 3.452271 34 1 0 0.984177 7.984373 5.301533 35 1 0 -2.195664 8.924065 4.116263 36 1 0 -2.751480 7.048930 8.935562 37 1 0 -1.056054 6.799264 10.478836 38 1 0 0.585260 5.774277 12.005621 39 1 0 3.171109 4.938363 8.671746 40 1 0 1.505843 5.946550 7.135435 41 1 0 1.964102 8.743480 2.368321 42 1 0 0.391097 11.011732 -0.911550 43 1 0 -1.638650 11.580979 0.486635 44 1 0 -0.933331 11.037683 4.900437 45 1 0 -0.173317 10.049994 6.169140 46 1 0 -0.411189 6.478186 3.653679 47 1 0 -2.187125 6.460156 3.608862 48 1 0 -1.280088 7.382843 2.396581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823484 0.000000 3 F 8.713358 5.416095 0.000000 4 O 4.663096 4.225958 4.799023 0.000000 5 N 5.454064 3.844725 5.507744 2.824904 0.000000 6 N 5.981007 5.147124 6.087353 3.062435 1.348047 7 N 7.640931 5.267169 5.406642 4.432509 2.188793 8 N 2.555657 5.212989 7.462987 2.804206 4.379178 9 N 9.344340 12.640153 13.291534 9.064877 10.174513 10 C 7.254938 5.796692 5.984988 4.013150 2.081592 11 C 6.586360 3.962726 5.069317 3.758257 1.345588 12 C 4.073078 2.989376 5.801236 2.416401 1.449184 13 C 4.022420 2.863791 4.882559 1.404818 2.478910 14 C 2.842123 2.977944 5.883185 2.440107 3.839812 15 C 3.722904 3.832672 5.626653 2.925475 5.026486 16 C 1.734703 4.171891 7.186178 2.959714 4.269368 17 C 1.717227 6.248875 9.559033 5.019414 5.935903 18 C 2.539747 6.279884 8.836569 4.123386 5.350305 19 C 8.189419 11.526227 12.386646 8.035538 9.179192 20 C 3.984812 7.573586 9.562205 4.807006 6.061895 21 C 4.697306 8.642211 10.906866 6.124610 7.050946 22 C 6.072240 9.874938 11.722778 7.013708 7.961603 23 C 6.755949 10.156452 11.327527 6.815056 8.004530 24 C 6.293453 9.271948 10.041380 5.664045 7.149938 25 C 4.977459 7.949824 9.085684 4.526394 6.126521 26 C 5.239623 2.369810 3.620101 2.354711 2.964302 27 C 6.417342 3.621561 2.346225 2.649067 3.586782 28 C 7.575187 4.072907 1.343195 4.034811 4.585760 29 C 7.799611 3.615565 2.348954 4.945387 5.057136 30 C 6.865667 2.344451 3.607177 4.793869 4.634330 31 C 5.545928 1.353885 4.062410 3.678136 3.623684 32 H 8.058132 6.870816 6.612351 4.736136 3.122827 33 H 6.738231 3.345209 4.866271 4.243790 2.134601 34 H 4.174947 4.769775 5.748636 0.974051 3.193823 35 H 2.832921 2.247924 6.200978 3.357905 4.124847 36 H 2.453406 7.151718 10.636825 6.083248 6.861611 37 H 4.418430 8.631736 11.410547 6.619073 7.296343 38 H 6.772167 10.728967 12.764209 8.034050 8.809907 39 H 7.120608 9.731481 9.907512 5.854083 7.480941 40 H 4.917784 7.347692 8.089216 3.677767 5.628677 41 H 6.583544 4.512016 2.586519 2.261295 3.714072 42 H 8.832095 4.506323 2.587884 5.988186 6.019438 43 H 7.287390 2.556273 4.508229 5.759966 5.365107 44 H 4.097792 2.295516 6.132934 3.359039 2.079503 45 H 3.530004 3.835359 6.740256 2.708671 2.046900 46 H 4.207535 4.673688 5.548245 2.578858 5.132331 47 H 3.481119 4.402416 6.595642 3.916702 5.940373 48 H 4.618631 3.531002 4.882549 3.303004 5.218968 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470730 6.433697 0.000000 9 N 9.213685 11.324369 7.629219 0.000000 10 C 1.319479 1.359539 5.757545 10.016328 0.000000 11 C 2.201929 1.320056 5.656273 11.365792 2.088283 12 C 2.433889 3.602149 3.347011 10.005421 3.473434 13 C 3.282265 4.361565 2.971129 10.019773 4.255470 14 C 4.613240 5.856039 2.478040 10.050359 5.709919 15 C 5.706746 6.850641 3.165536 10.352473 6.719648 16 C 4.741013 6.423310 1.301393 8.886039 6.000175 17 C 6.087771 8.068855 2.308039 7.753326 7.405047 18 C 5.291403 7.393441 1.381205 6.860457 6.598340 19 C 8.286437 10.449476 6.488661 1.157800 9.171268 20 C 5.678582 7.904988 2.466499 5.386240 6.910559 21 C 6.593788 8.840135 3.731542 4.830830 7.790157 22 C 7.315514 9.569832 4.876906 3.508051 8.409595 23 C 7.228587 9.448630 5.082839 2.596128 8.229090 24 C 6.403015 8.578141 4.250880 3.509153 7.398338 25 C 5.572293 7.763844 2.869476 4.832730 6.694535 26 C 3.974796 4.258984 4.436166 11.377589 4.571695 27 C 4.318628 4.307259 5.220213 11.593880 4.644885 28 C 5.384467 4.840109 6.568737 12.923467 5.462033 29 C 6.077296 5.305170 7.225930 13.985109 6.143832 30 C 5.838432 5.262094 6.684978 13.814229 6.087948 31 C 4.854497 4.757395 5.348731 12.572549 5.350177 32 H 2.099379 2.151779 6.388404 9.748250 1.080648 33 H 3.230186 2.150226 6.131364 12.296091 3.149486 34 H 3.196856 4.953870 1.989101 8.185394 4.315655 35 H 5.108314 6.105179 3.321278 10.944463 6.143882 36 H 6.963841 8.968228 3.350659 7.705473 8.270223 37 H 6.962610 9.159874 4.068340 5.637024 8.184427 38 H 8.148828 10.386775 5.836382 3.486446 9.215161 39 H 6.656687 8.724425 4.893689 3.488568 7.530256 40 H 5.151474 7.234551 2.520582 5.648860 6.243926 41 H 4.115239 4.381576 4.989542 10.819225 4.448707 42 H 7.014199 6.012403 8.301162 14.995930 6.952488 43 H 6.635115 5.943186 7.431675 14.705217 6.862544 44 H 3.262831 3.973285 4.035732 10.906593 4.128596 45 H 2.517042 4.195413 2.730808 9.136824 3.752600 46 H 5.578992 6.864234 2.969653 9.615347 6.578057 47 H 6.621085 7.852122 3.465551 10.531996 7.696647 48 H 6.030032 6.830247 4.170460 11.310889 6.892785 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337451 1.550170 0.000000 14 C 4.755682 2.547985 1.560060 0.000000 15 C 5.826000 3.914211 2.550751 1.534577 0.000000 16 C 5.433956 2.956607 2.519084 1.506594 2.483369 17 C 7.215258 4.762277 4.811542 3.914158 4.678285 18 C 6.676628 4.354648 4.269939 3.670100 4.345204 19 C 10.405546 8.932896 8.939964 8.923899 9.256544 20 C 7.401380 5.332705 5.288856 4.937121 5.476644 21 C 8.389592 6.364588 6.525110 6.143604 6.766521 22 C 9.275370 7.444723 7.595368 7.343215 7.880833 23 C 9.276438 7.635815 7.630930 7.538007 7.919832 24 C 8.393973 6.804146 6.610733 6.600952 6.860476 25 C 7.410612 5.607009 5.353580 5.237968 5.549753 26 C 3.204843 2.506216 1.524008 2.531159 3.007448 27 C 3.585781 3.567371 2.536667 3.624139 3.676926 28 C 4.216064 4.697442 3.806866 4.769542 4.686281 29 C 4.522010 5.053059 4.347782 5.121565 5.140124 30 C 4.220700 4.367319 3.843092 4.414620 4.682511 31 C 3.565551 3.090523 2.553927 3.112108 3.645294 32 H 3.131690 4.459109 5.181266 6.615918 7.564973 33 H 1.081526 2.858230 3.533794 4.812067 5.838694 34 H 4.330566 2.639196 1.931184 2.516925 3.080890 35 H 4.882056 2.764150 2.165461 1.093078 2.160176 36 H 8.138549 5.719197 5.869578 4.950120 5.679311 37 H 8.625014 6.510561 6.806968 6.303870 7.043739 38 H 10.114040 8.304088 8.555260 8.274765 8.862234 39 H 8.648726 7.269425 6.960619 7.081613 7.203283 40 H 6.857516 5.127017 4.641938 4.613480 4.772089 41 H 3.893025 3.818177 2.738816 3.875535 3.820468 42 H 5.345599 6.097972 5.430693 6.173529 6.109569 43 H 4.877130 5.043948 4.688095 5.085035 5.399730 44 H 2.739812 1.091309 2.188556 2.812824 4.236296 45 H 3.312782 1.091497 2.178737 2.764244 4.187534 46 H 5.995619 4.196728 2.768768 2.164384 1.091919 47 H 6.786050 4.711300 3.502286 2.170086 1.092080 48 H 5.787712 4.240022 2.811285 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737537 6.609163 5.702664 0.000000 20 C 3.595657 2.535437 1.474314 4.228442 0.000000 21 C 4.715906 3.024820 2.502026 3.721409 1.400894 22 C 5.973021 4.402658 3.774264 2.455102 2.421011 23 C 6.315638 5.195994 4.264347 1.438329 2.790114 24 C 5.539662 4.938891 3.764966 2.455422 2.420930 25 C 4.155423 3.758400 2.487087 3.722705 1.400266 26 C 3.861097 6.236576 5.760362 10.324598 6.780060 27 C 4.887742 7.254507 6.588927 10.604584 7.422734 28 C 6.137823 8.539374 7.938889 11.952580 8.804186 29 C 6.574854 8.973955 8.562234 12.974739 9.576887 30 C 5.853878 8.177495 7.947014 12.754530 9.093687 31 C 4.505684 6.812038 6.585290 11.493618 7.752669 32 H 6.794394 8.027891 7.129960 8.996486 7.234735 33 H 5.689540 7.596721 7.198250 11.304647 8.074387 34 H 2.498510 4.254635 3.238595 7.131615 3.837382 35 H 2.120639 4.258130 4.328281 9.804374 5.703438 36 H 3.489110 1.079825 2.209506 6.601055 2.936011 37 H 4.817912 2.735739 2.724553 4.588810 2.160536 38 H 6.862120 5.069351 4.649798 2.672808 3.405716 39 H 6.185192 5.879156 4.636419 2.673509 3.405666 40 H 3.775451 4.026348 2.685157 4.598349 2.150295 41 H 4.926459 7.183796 6.342025 9.873600 6.990622 42 H 7.640131 10.040743 9.640468 14.000266 10.650486 43 H 6.487053 8.716785 8.629858 13.627492 9.850512 44 H 3.345117 5.071533 4.942251 9.817381 6.063226 45 H 2.569438 3.921435 3.503308 8.052700 4.427190 46 H 2.756640 4.792211 4.175580 8.556115 5.070426 47 H 2.695590 4.495204 4.396650 9.427646 5.582056 48 H 3.437608 5.711958 5.399995 10.231228 6.522184 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428475 1.398923 0.000000 25 C 2.416863 2.791650 2.407601 1.387000 0.000000 26 C 8.039691 9.088888 9.052720 7.960463 6.744976 27 C 8.742974 9.662090 9.429796 8.224158 7.130932 28 C 10.124836 11.048121 10.798523 9.574743 8.501748 29 C 10.856412 11.878736 11.758064 10.592766 9.439721 30 C 10.305039 11.424548 11.465031 10.395875 9.157477 31 C 8.941636 10.082128 10.177905 9.157450 7.889948 32 H 8.031663 8.485588 8.196417 7.411262 6.896148 33 H 9.086043 10.059231 10.122994 9.227864 8.162512 34 H 5.161028 6.046574 5.877838 4.761879 3.580784 35 H 6.797580 8.069326 8.395016 7.546216 6.170063 36 H 2.925186 4.245390 5.260724 5.278615 4.282388 37 H 1.084723 2.136001 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875115 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332238 9.136726 8.770688 7.509954 6.517914 42 H 11.935834 12.948630 12.801993 11.617408 10.484480 43 H 11.011476 12.183019 12.309371 11.289514 10.019151 44 H 7.008713 8.169526 8.490047 7.733621 6.498972 45 H 5.361570 6.453538 6.740615 6.028633 4.845852 46 H 6.427412 7.413034 7.282398 6.126808 4.895326 47 H 6.781929 7.935295 8.076637 7.110660 5.798442 48 H 7.826844 8.927760 8.917570 7.806760 6.524786 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540761 5.471666 6.257558 7.030348 7.084579 33 H 3.038485 3.522524 3.890534 3.874903 3.430503 34 H 3.200153 3.616440 5.002470 5.883954 5.639437 35 H 2.741852 4.021308 4.968897 5.020343 4.064572 36 H 7.287537 8.328401 9.606742 10.007800 9.164806 37 H 8.326315 9.168238 10.531899 11.147190 10.472146 38 H 10.062367 10.680514 12.066665 12.865766 12.364958 39 H 8.198412 8.280142 9.582960 10.695558 10.638788 40 H 5.936277 6.206552 7.557979 8.548061 8.358924 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166665 1.083613 44 H 2.743357 3.986073 4.912566 4.963868 4.030675 45 H 3.457080 4.471201 5.688121 6.112648 5.416166 46 H 3.348602 3.696528 4.803849 5.520238 5.293103 47 H 4.008417 4.732350 5.658982 5.992660 5.437895 48 H 2.668316 3.178569 3.940606 4.284067 3.914604 31 32 33 34 35 31 C 0.000000 32 H 6.387108 0.000000 33 H 2.975615 4.164453 0.000000 34 H 4.435081 4.943918 4.908545 0.000000 35 H 2.795154 7.125468 4.727475 3.521261 0.000000 36 H 7.803584 8.848379 8.522525 5.294936 5.201029 37 H 9.090464 8.495925 9.251847 5.689595 6.804104 38 H 11.009088 9.252740 10.899733 7.070251 8.938494 39 H 9.472692 7.448021 9.512810 5.041744 8.089530 40 H 7.147473 6.504922 7.574961 2.790708 5.628689 41 H 3.371744 5.127951 4.106740 3.184373 4.515702 42 H 3.388299 7.790161 4.636829 6.936790 6.027320 43 H 2.134360 7.878982 3.949430 6.557289 4.532511 44 H 2.796473 5.164341 2.700426 3.627729 2.583756 45 H 4.097985 4.600118 3.801252 2.521770 3.093850 46 H 4.290361 7.312745 6.170768 2.632694 3.062786 47 H 4.443584 8.541669 6.760772 3.904553 2.515626 48 H 3.114262 7.776419 5.645522 3.731954 2.484140 36 37 38 39 40 36 H 0.000000 37 H 2.306187 0.000000 38 H 4.709972 2.464870 0.000000 39 H 6.292945 4.959580 4.301173 0.000000 40 H 4.751894 4.297530 4.959422 2.479881 0.000000 41 H 8.260561 8.870275 10.178159 7.461163 5.546006 42 H 11.070014 12.230292 13.939940 11.681346 9.573541 43 H 9.652058 11.092713 13.090095 11.586810 9.265050 44 H 5.958024 7.006982 8.971800 8.262622 6.071608 45 H 4.827671 5.469914 7.274731 6.601288 4.537792 46 H 5.805256 6.863069 8.440577 6.354913 4.010021 47 H 5.388774 6.970714 8.869166 7.527239 5.132106 48 H 6.710794 8.106392 9.919710 8.072567 5.681644 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479966 5.961038 4.502698 0.000000 45 H 4.552116 7.167962 6.064814 1.778415 0.000000 46 H 3.525012 6.483673 6.129871 4.755634 4.375151 47 H 4.897467 6.913624 6.022620 4.918731 4.847410 48 H 3.518081 5.187044 4.626101 4.443804 4.750877 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361369 0.0722602 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9195617052 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000025 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1106 588. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1461. Iteration 1 A^-1*A deviation from orthogonality is 3.65D-15 for 2787 2668. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000111 -0.000003330 -0.000001507 2 9 -0.000001036 -0.000001433 -0.000000328 3 9 0.000001363 0.000003441 0.000001126 4 8 0.000000535 0.000001031 0.000000278 5 7 -0.000002282 0.000000852 0.000001050 6 7 -0.000002313 0.000001578 0.000001486 7 7 -0.000003285 0.000002469 0.000002147 8 7 0.000000647 -0.000001103 -0.000000793 9 7 0.000001243 0.000001168 0.000000187 10 6 -0.000002967 0.000002568 0.000002076 11 6 -0.000002762 0.000001424 0.000001478 12 6 -0.000001598 -0.000000307 0.000000356 13 6 -0.000000075 -0.000000012 -0.000000007 14 6 0.000000619 -0.000001240 -0.000000732 15 6 0.000002155 -0.000000909 -0.000001096 16 6 0.000000428 -0.000001726 -0.000000982 17 6 0.000000085 -0.000003004 -0.000001427 18 6 0.000000370 -0.000001795 -0.000000807 19 6 0.000000849 0.000000871 -0.000000237 20 6 0.000000610 -0.000001129 -0.000000729 21 6 0.000000085 -0.000001763 -0.000000732 22 6 0.000000396 -0.000001224 -0.000000648 23 6 0.000000998 0.000000019 -0.000000182 24 6 0.000001413 0.000000672 0.000000082 25 6 0.000001321 0.000000079 -0.000000344 26 6 0.000000090 0.000000527 0.000000220 27 6 0.000000669 0.000001792 0.000000606 28 6 0.000000766 0.000002221 0.000000771 29 6 0.000000269 0.000001483 0.000000580 30 6 -0.000000363 0.000000234 0.000000217 31 6 -0.000000406 -0.000000218 0.000000051 32 1 -0.000003204 0.000003312 0.000002491 33 1 -0.000002844 0.000000981 0.000001342 34 1 0.000000568 0.000000635 0.000000125 35 1 0.000000203 -0.000001949 -0.000000923 36 1 -0.000000079 -0.000003813 -0.000001692 37 1 -0.000000500 -0.000002693 -0.000001072 38 1 -0.000000191 -0.000001624 -0.000000720 39 1 0.000001919 0.000001680 0.000000128 40 1 0.000001665 0.000000587 -0.000000283 41 1 0.000001083 0.000002395 0.000000735 42 1 0.000000347 0.000001881 0.000000733 43 1 -0.000000756 -0.000000393 0.000000053 44 1 -0.000002074 -0.000000997 0.000000199 45 1 -0.000001689 -0.000000673 0.000000244 46 1 0.000002632 -0.000000173 -0.000000894 47 1 0.000002669 -0.000001784 -0.000001638 48 1 0.000002316 -0.000000608 -0.000000991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003813 RMS 0.000001441 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 0.000000057 Search for a local minimum. Step number 60 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 60 DE= 3.46D-11 DEPred=-2.55D-11 R=-1.35D+00 Trust test=-1.35D+00 RLast= 6.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00096 0.00279 0.00321 0.00445 0.00692 Eigenvalues --- 0.00865 0.01045 0.01287 0.01336 0.01634 Eigenvalues --- 0.01695 0.01812 0.01896 0.02101 0.02109 Eigenvalues --- 0.02152 0.02160 0.02191 0.02196 0.02202 Eigenvalues --- 0.02211 0.02213 0.02224 0.02233 0.02240 Eigenvalues --- 0.02265 0.02270 0.02274 0.02306 0.02438 Eigenvalues --- 0.02488 0.02497 0.02971 0.03697 0.04563 Eigenvalues --- 0.04816 0.05196 0.05407 0.05545 0.05632 Eigenvalues --- 0.05667 0.05976 0.06683 0.06910 0.07226 Eigenvalues --- 0.07910 0.08462 0.08597 0.09479 0.12657 Eigenvalues --- 0.15256 0.15585 0.15935 0.15968 0.15987 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16012 Eigenvalues --- 0.16028 0.16065 0.16203 0.17228 0.17698 Eigenvalues --- 0.18955 0.19506 0.21553 0.22032 0.22080 Eigenvalues --- 0.22950 0.23038 0.23503 0.23667 0.24141 Eigenvalues --- 0.24625 0.24671 0.24915 0.24934 0.24980 Eigenvalues --- 0.25142 0.25456 0.25906 0.25998 0.27470 Eigenvalues --- 0.28828 0.29441 0.29588 0.30671 0.31345 Eigenvalues --- 0.33227 0.34239 0.34409 0.34593 0.34623 Eigenvalues --- 0.34690 0.34916 0.34965 0.35407 0.35446 Eigenvalues --- 0.35493 0.35510 0.35546 0.35585 0.35613 Eigenvalues --- 0.35706 0.35813 0.36090 0.36324 0.37776 Eigenvalues --- 0.38561 0.39455 0.40169 0.42243 0.42555 Eigenvalues --- 0.43138 0.43742 0.45835 0.46112 0.46613 Eigenvalues --- 0.46939 0.46988 0.47112 0.47412 0.47725 Eigenvalues --- 0.48057 0.49205 0.50373 0.51832 0.52567 Eigenvalues --- 0.53207 0.53676 0.54156 0.56396 0.60115 Eigenvalues --- 0.64980 0.68254 1.30659 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-6.89769415D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.57054 0.42946 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001009 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 -0.00000 -0.00000 0.00000 -0.00000 3.27811 R2 3.24509 -0.00000 -0.00000 0.00000 -0.00000 3.24509 R3 2.55847 -0.00000 -0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 0.00000 -0.00000 0.00000 -0.00000 2.53827 R5 2.65472 0.00000 -0.00000 0.00000 -0.00000 2.65472 R6 1.84069 0.00000 -0.00000 0.00000 -0.00000 1.84069 R7 2.54744 0.00000 -0.00000 0.00000 -0.00000 2.54744 R8 2.54279 0.00000 0.00000 -0.00000 0.00000 2.54279 R9 2.73856 0.00000 0.00000 -0.00000 0.00000 2.73856 R10 2.49345 -0.00000 -0.00000 0.00000 0.00000 2.49345 R11 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 -0.00000 -0.00000 0.00000 -0.00000 2.49454 R13 2.45928 0.00000 0.00000 -0.00000 0.00000 2.45928 R14 2.61010 0.00000 0.00000 0.00000 0.00000 2.61010 R15 2.18792 0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 -0.00000 -0.00000 -0.00000 -0.00000 2.04213 R17 2.04379 -0.00000 -0.00000 0.00000 0.00000 2.04379 R18 2.92940 0.00000 -0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 0.00000 -0.00000 0.00000 0.00000 2.06227 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.94809 0.00000 0.00000 -0.00000 0.00000 2.94809 R22 2.87996 -0.00000 -0.00000 0.00000 -0.00000 2.87996 R23 2.89993 0.00000 -0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 -0.00000 -0.00000 0.00000 -0.00000 2.84705 R25 2.06562 -0.00000 -0.00000 -0.00000 -0.00000 2.06562 R26 2.06343 0.00000 -0.00000 0.00000 -0.00000 2.06343 R27 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R28 2.06416 -0.00000 -0.00000 0.00000 0.00000 2.06416 R29 2.58320 0.00000 0.00000 0.00000 0.00000 2.58320 R30 2.04057 0.00000 -0.00000 0.00000 0.00000 2.04057 R31 2.78605 0.00000 0.00000 -0.00000 0.00000 2.78605 R32 2.71805 -0.00000 0.00000 -0.00000 -0.00000 2.71805 R33 2.64731 0.00000 0.00000 -0.00000 0.00000 2.64731 R34 2.64612 0.00000 -0.00000 0.00000 0.00000 2.64612 R35 2.61895 -0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04983 0.00000 -0.00000 0.00000 0.00000 2.04983 R37 2.64540 -0.00000 0.00000 -0.00000 -0.00000 2.64540 R38 2.04852 -0.00000 -0.00000 -0.00000 -0.00000 2.04852 R39 2.64358 -0.00000 -0.00000 -0.00000 -0.00000 2.64358 R40 2.62105 -0.00000 0.00000 -0.00000 0.00000 2.62105 R41 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 -0.00000 0.00000 0.00000 2.04810 R43 2.63477 -0.00000 0.00000 0.00000 0.00000 2.63477 R44 2.63587 -0.00000 -0.00000 0.00000 -0.00000 2.63587 R45 2.62003 0.00000 -0.00000 0.00000 -0.00000 2.62003 R46 2.04525 -0.00000 0.00000 -0.00000 0.00000 2.04525 R47 2.61831 0.00000 0.00000 -0.00000 0.00000 2.61831 R48 2.62919 0.00000 -0.00000 0.00000 -0.00000 2.62919 R49 2.04712 0.00000 0.00000 -0.00000 0.00000 2.04712 R50 2.61669 0.00000 0.00000 -0.00000 0.00000 2.61669 R51 2.04773 0.00000 -0.00000 0.00000 -0.00000 2.04773 A1 1.56221 0.00000 -0.00000 0.00000 0.00000 1.56221 A2 1.87019 0.00000 0.00000 0.00000 0.00000 1.87019 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11010 0.00000 -0.00000 0.00000 -0.00000 2.11010 A5 2.25696 -0.00000 0.00000 -0.00000 0.00000 2.25696 A6 1.79034 -0.00000 -0.00000 0.00000 0.00000 1.79034 A7 1.78701 0.00000 -0.00000 0.00000 -0.00000 1.78701 A8 1.95473 0.00000 -0.00000 -0.00000 -0.00000 1.95473 A9 2.00678 0.00000 0.00000 -0.00000 0.00000 2.00678 A10 2.12408 -0.00000 0.00000 -0.00000 -0.00000 2.12408 A11 2.15231 -0.00000 -0.00000 0.00000 -0.00000 2.15231 A12 1.92665 0.00000 -0.00000 0.00000 0.00000 1.92665 A13 2.14307 -0.00000 -0.00000 0.00000 -0.00000 2.14307 A14 2.21343 0.00000 0.00000 -0.00000 0.00000 2.21343 A15 1.94488 0.00000 -0.00000 0.00000 -0.00000 1.94488 A16 1.90357 -0.00000 0.00000 -0.00000 0.00000 1.90357 A17 1.85871 -0.00000 -0.00000 0.00000 -0.00000 1.85871 A18 1.93203 -0.00000 0.00000 -0.00000 0.00000 1.93203 A19 1.91832 -0.00000 -0.00000 0.00000 0.00000 1.91832 A20 1.90455 0.00000 -0.00000 -0.00000 -0.00000 1.90455 A21 1.91323 0.00000 -0.00000 0.00000 -0.00000 1.91323 A22 1.93146 0.00000 -0.00000 0.00000 0.00000 1.93146 A23 1.86668 -0.00000 0.00000 -0.00000 0.00000 1.86668 A24 1.92012 -0.00000 0.00000 -0.00000 0.00000 1.92012 A25 1.90626 0.00000 0.00000 -0.00000 -0.00000 1.90626 A26 1.92525 0.00000 0.00000 0.00000 0.00000 1.92525 A27 1.93770 0.00000 -0.00000 -0.00000 -0.00000 1.93770 A28 1.92767 -0.00000 -0.00000 0.00000 -0.00000 1.92766 A29 1.88702 -0.00000 0.00000 -0.00000 0.00000 1.88702 A30 1.91087 0.00000 0.00000 -0.00000 0.00000 1.91087 A31 1.91011 -0.00000 0.00000 0.00000 0.00000 1.91011 A32 1.88964 0.00000 0.00000 0.00000 0.00000 1.88964 A33 1.91705 -0.00000 0.00000 -0.00000 0.00000 1.91705 A34 1.92474 0.00000 -0.00000 0.00000 -0.00000 1.92474 A35 1.92856 0.00000 -0.00000 0.00000 -0.00000 1.92856 A36 1.90015 -0.00000 -0.00000 -0.00000 -0.00000 1.90015 A37 1.89871 -0.00000 0.00000 -0.00000 -0.00000 1.89871 A38 1.89408 -0.00000 0.00000 0.00000 0.00000 1.89408 A39 1.98777 -0.00000 0.00000 -0.00000 0.00000 1.98777 A40 2.13580 0.00000 0.00000 0.00000 0.00000 2.13580 A41 2.15943 -0.00000 -0.00000 0.00000 -0.00000 2.15943 A42 1.92602 -0.00000 0.00000 -0.00000 -0.00000 1.92602 A43 2.11004 -0.00000 -0.00000 0.00000 0.00000 2.11004 A44 2.24687 -0.00000 -0.00000 0.00000 0.00000 2.24687 A45 1.99397 -0.00000 -0.00000 0.00000 0.00000 1.99397 A46 2.08477 -0.00000 -0.00000 -0.00000 -0.00000 2.08477 A47 2.20435 0.00000 0.00000 -0.00000 0.00000 2.20435 A48 2.11087 0.00000 0.00000 0.00000 0.00000 2.11087 A49 2.09071 -0.00000 -0.00000 -0.00000 -0.00000 2.09071 A50 2.08160 -0.00000 -0.00000 -0.00000 -0.00000 2.08159 A51 2.10532 -0.00000 -0.00000 -0.00000 -0.00000 2.10532 A52 2.09789 0.00000 0.00000 -0.00000 -0.00000 2.09789 A53 2.07982 0.00000 -0.00000 0.00000 0.00000 2.07982 A54 2.08665 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.158639D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963031 7.943711 6.660960 2 9 0 -2.017636 10.800354 2.891114 3 9 0 2.343946 9.541038 -0.062665 4 8 0 1.107478 8.410692 4.434455 5 7 0 1.136127 11.165402 5.059624 6 7 0 2.178827 10.894634 5.869989 7 7 0 2.712377 12.542424 4.419265 8 7 0 -0.481836 7.355687 6.489844 9 7 0 3.710774 4.229942 12.044725 10 6 0 3.096896 11.744574 5.450734 11 6 0 1.473313 12.143713 4.199497 12 6 0 -0.086410 10.390988 5.135921 13 6 0 -0.045352 9.171875 4.179311 14 6 0 -1.329313 8.305110 4.363566 15 6 0 -1.300508 7.076306 3.444798 16 6 0 -1.461607 7.858352 5.796302 17 6 0 -2.194825 7.254327 8.033359 18 6 0 -0.875550 7.013321 7.768711 19 6 0 2.937345 4.702916 11.324585 20 6 0 0.107874 6.426481 8.697203 21 6 0 -0.142375 6.376809 10.074669 22 6 0 0.779900 5.809664 10.939793 23 6 0 1.975693 5.289799 10.430390 24 6 0 2.242050 5.342054 9.058053 25 6 0 1.310270 5.908275 8.200762 26 6 0 0.057532 9.665800 2.741238 27 6 0 1.171744 9.358335 1.961521 28 6 0 1.260280 9.850200 0.668267 29 6 0 0.278761 10.647960 0.102629 30 6 0 -0.837669 10.960952 0.871624 31 6 0 -0.925920 10.468037 2.162603 32 1 0 4.074842 11.795241 5.907740 33 1 0 0.791921 12.527180 3.452264 34 1 0 0.984179 7.984377 5.301536 35 1 0 -2.195663 8.924060 4.116260 36 1 0 -2.751473 7.048954 8.935571 37 1 0 -1.056044 6.799277 10.478840 38 1 0 0.585267 5.774281 12.005622 39 1 0 3.171098 4.938336 8.671740 40 1 0 1.505834 5.946534 7.135432 41 1 0 1.964107 8.743485 2.368325 42 1 0 0.391099 11.011727 -0.911552 43 1 0 -1.638652 11.580969 0.486630 44 1 0 -0.933337 11.037684 4.900433 45 1 0 -0.173320 10.049999 6.169139 46 1 0 -0.411180 6.478184 3.653686 47 1 0 -2.187115 6.460151 3.608865 48 1 0 -1.280078 7.382836 2.396584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823477 0.000000 3 F 8.713357 5.416095 0.000000 4 O 4.663093 4.225958 4.799023 0.000000 5 N 5.454050 3.844726 5.507742 2.824904 0.000000 6 N 5.980994 5.147124 6.087353 3.062436 1.348047 7 N 7.640917 5.267169 5.406639 4.432509 2.188793 8 N 2.555657 5.212991 7.462987 2.804207 4.379185 9 N 9.344340 12.640159 13.291534 9.064880 10.174530 10 C 7.254924 5.796693 5.984987 4.013151 2.081592 11 C 6.586347 3.962727 5.069314 3.758256 1.345588 12 C 4.073065 2.989377 5.801236 2.416401 1.449184 13 C 4.022415 2.863791 4.882559 1.404818 2.478910 14 C 2.842123 2.977944 5.883186 2.440107 3.839812 15 C 3.722912 3.832672 5.626655 2.925475 5.026486 16 C 1.734703 4.171890 7.186178 2.959713 4.269367 17 C 1.717227 6.248871 9.559032 5.019411 5.935894 18 C 2.539747 6.279884 8.836569 4.123385 5.350305 19 C 8.189419 11.526232 12.386646 8.035540 9.179207 20 C 3.984812 7.573588 9.562205 4.807007 6.061901 21 C 4.697306 8.642212 10.906864 6.124608 7.050948 22 C 6.072240 9.874940 11.722776 7.013707 7.961609 23 C 6.755949 10.156456 11.327527 6.815058 8.004543 24 C 6.293453 9.271953 10.041382 5.664050 7.149957 25 C 4.977458 7.949828 9.085686 4.526399 6.126537 26 C 5.239619 2.369810 3.620101 2.354711 2.964301 27 C 6.417340 3.621561 2.346225 2.649067 3.586781 28 C 7.575185 4.072907 1.343195 4.034811 4.585759 29 C 7.799608 3.615565 2.348954 4.945387 5.057135 30 C 6.865662 2.344451 3.607177 4.793869 4.634330 31 C 5.545922 1.353885 4.062410 3.678136 3.623684 32 H 8.058119 6.870817 6.612350 4.736137 3.122827 33 H 6.738218 3.345209 4.866267 4.243789 2.134601 34 H 4.174944 4.769775 5.748635 0.974051 3.193826 35 H 2.832920 2.247923 6.200978 3.357905 4.124848 36 H 2.453406 7.151712 10.636824 6.083245 6.861599 37 H 4.418431 8.631736 11.410544 6.619069 7.296339 38 H 6.772167 10.728969 12.764206 8.034048 8.809910 39 H 7.120607 9.731488 9.907516 5.854090 7.480965 40 H 4.917784 7.347697 8.089221 3.677777 5.628698 41 H 6.583543 4.512016 2.586519 2.261295 3.714070 42 H 8.832092 4.506323 2.587884 5.988186 6.019437 43 H 7.287385 2.556273 4.508229 5.759966 5.365107 44 H 4.097777 2.295517 6.132934 3.359039 2.079503 45 H 3.529989 3.835359 6.740256 2.708671 2.046900 46 H 4.207542 4.673689 5.548248 2.578858 5.132332 47 H 3.481132 4.402415 6.595644 3.916702 5.940373 48 H 4.618638 3.531003 4.882550 3.303003 5.218968 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470738 6.433703 0.000000 9 N 9.213705 11.324390 7.629219 0.000000 10 C 1.319479 1.359539 5.757552 10.016350 0.000000 11 C 2.201929 1.320056 5.656279 11.365809 2.088283 12 C 2.433889 3.602149 3.347017 10.005432 3.473434 13 C 3.282265 4.361565 2.971131 10.019777 4.255470 14 C 4.613241 5.856039 2.478039 10.050358 5.709919 15 C 5.706746 6.850641 3.165531 10.352463 6.719648 16 C 4.741013 6.423309 1.301393 8.886039 6.000174 17 C 6.087761 8.068846 2.308039 7.753326 7.405038 18 C 5.291404 7.393442 1.381205 6.860457 6.598341 19 C 8.286455 10.449495 6.488660 1.157800 9.171289 20 C 5.678589 7.904995 2.466499 5.386240 6.910566 21 C 6.593790 8.840137 3.731542 4.830830 7.790158 22 C 7.315520 9.569839 4.876906 3.508051 8.409602 23 C 7.228603 9.448646 5.082839 2.596128 8.229107 24 C 6.403038 8.578164 4.250879 3.509153 7.398364 25 C 5.572313 7.763863 2.869475 4.832729 6.694556 26 C 3.974796 4.258983 4.436167 11.377592 4.571696 27 C 4.318628 4.307258 5.220214 11.593882 4.644884 28 C 5.384466 4.840107 6.568738 12.923468 5.462033 29 C 6.077296 5.305169 7.225931 13.985111 6.143831 30 C 5.838433 5.262094 6.684979 13.814233 6.087948 31 C 4.854498 4.757395 5.348733 12.572554 5.350178 32 H 2.099379 2.151779 6.388411 9.748276 1.080648 33 H 3.230186 2.150226 6.131369 12.296107 3.149486 34 H 3.196861 4.953873 1.989102 8.185396 4.315659 35 H 5.108315 6.105180 3.321279 10.944464 6.143883 36 H 6.963829 8.968216 3.350659 7.705473 8.270210 37 H 6.962603 9.159868 4.068341 5.637024 8.184420 38 H 8.148830 10.386778 5.836382 3.486446 9.215163 39 H 6.656718 8.724455 4.893688 3.488567 7.530290 40 H 5.151501 7.234575 2.520581 5.648859 6.243954 41 H 4.115239 4.381575 4.989543 10.819226 4.448707 42 H 7.014198 6.012402 8.301163 14.995932 6.952488 43 H 6.635115 5.943186 7.431676 14.705222 6.862544 44 H 3.262831 3.973285 4.035737 10.906605 4.128596 45 H 2.517041 4.195413 2.730815 9.136836 3.752600 46 H 5.578993 6.864235 2.969646 9.615334 6.578058 47 H 6.621086 7.852122 3.465545 10.531983 7.696648 48 H 6.030032 6.830247 4.170456 11.310879 6.892785 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337451 1.550170 0.000000 14 C 4.755682 2.547985 1.560060 0.000000 15 C 5.826000 3.914211 2.550751 1.534577 0.000000 16 C 5.433954 2.956605 2.519083 1.506594 2.483369 17 C 7.215249 4.762269 4.811539 3.914158 4.678289 18 C 6.676628 4.354648 4.269939 3.670100 4.345202 19 C 10.405563 8.932907 8.939967 8.923898 9.256534 20 C 7.401386 5.332709 5.288857 4.937121 5.476639 21 C 8.389593 6.364590 6.525109 6.143603 6.766517 22 C 9.275375 7.444727 7.595369 7.343214 7.880827 23 C 9.276452 7.635824 7.630933 7.538006 7.919824 24 C 8.393992 6.804159 6.610739 6.600951 6.860466 25 C 7.410628 5.607021 5.353585 5.237967 5.549744 26 C 3.204841 2.506216 1.524008 2.531159 3.007449 27 C 3.585779 3.567370 2.536667 3.624140 3.676927 28 C 4.216062 4.697441 3.806866 4.769542 4.686283 29 C 4.522008 5.053059 4.347782 5.121565 5.140126 30 C 4.220699 4.367319 3.843092 4.414620 4.682512 31 C 3.565550 3.090523 2.553927 3.112108 3.645295 32 H 3.131690 4.459109 5.181267 6.615919 7.564974 33 H 1.081526 2.858230 3.533793 4.812066 5.838693 34 H 4.330568 2.639198 1.931185 2.516924 3.080887 35 H 4.882057 2.764151 2.165461 1.093078 2.160176 36 H 8.138537 5.719187 5.869573 4.950120 5.679316 37 H 8.625009 6.510558 6.806966 6.303870 7.043739 38 H 10.114043 8.304091 8.555259 8.274764 8.862230 39 H 8.648751 7.269442 6.960626 7.081612 7.203270 40 H 6.857536 5.127032 4.641945 4.613478 4.772077 41 H 3.893022 3.818176 2.738816 3.875536 3.820470 42 H 5.345597 6.097972 5.430693 6.173529 6.109571 43 H 4.877129 5.043948 4.688095 5.085035 5.399731 44 H 2.739813 1.091309 2.188556 2.812824 4.236296 45 H 3.312782 1.091497 2.178737 2.764245 4.187533 46 H 5.995619 4.196728 2.768768 2.164384 1.091919 47 H 6.786049 4.711300 3.502286 2.170086 1.092080 48 H 5.787712 4.240022 2.811284 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737536 6.609163 5.702664 0.000000 20 C 3.595657 2.535437 1.474314 4.228441 0.000000 21 C 4.715906 3.024820 2.502026 3.721409 1.400894 22 C 5.973021 4.402658 3.774264 2.455102 2.421011 23 C 6.315638 5.195994 4.264347 1.438328 2.790114 24 C 5.539662 4.938891 3.764966 2.455422 2.420930 25 C 4.155422 3.758400 2.487087 3.722704 1.400266 26 C 3.861096 6.236574 5.760362 10.324600 6.780061 27 C 4.887742 7.254505 6.588926 10.604585 7.422734 28 C 6.137823 8.539373 7.938889 11.952581 8.804186 29 C 6.574854 8.973953 8.562233 12.974741 9.576888 30 C 5.853877 8.177492 7.947014 12.754534 9.093688 31 C 4.505683 6.812035 6.585290 11.493622 7.752670 32 H 6.794394 8.027881 7.129961 8.996509 7.234743 33 H 5.689539 7.596713 7.198250 11.304662 8.074393 34 H 2.498509 4.254632 3.238595 7.131617 3.837382 35 H 2.120639 4.258130 4.328281 9.804375 5.703439 36 H 3.489110 1.079825 2.209507 6.601055 2.936011 37 H 4.817913 2.735739 2.724553 4.588809 2.160536 38 H 6.862121 5.069351 4.649798 2.672808 3.405716 39 H 6.185191 5.879156 4.636419 2.673508 3.405666 40 H 3.775450 4.026347 2.685157 4.598349 2.150295 41 H 4.926459 7.183795 6.342025 9.873600 6.990622 42 H 7.640131 10.040741 9.640467 14.000268 10.650486 43 H 6.487052 8.716781 8.629857 13.627496 9.850513 44 H 3.345116 5.071524 4.942251 9.817392 6.063230 45 H 2.569437 3.921425 3.503308 8.052711 4.427195 46 H 2.756640 4.792215 4.175577 8.556102 5.070419 47 H 2.695591 4.495211 4.396649 9.427635 5.582051 48 H 3.437608 5.711962 5.399994 10.231218 6.522179 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428474 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039691 9.088889 9.052723 7.960468 6.744980 27 C 8.742972 9.662090 9.429797 8.224162 7.130935 28 C 10.124835 11.048120 10.798525 9.574746 8.501751 29 C 10.856411 11.878736 11.758066 10.592769 9.439724 30 C 10.305039 11.424549 11.465034 10.395879 9.157481 31 C 8.941637 10.082129 10.177908 9.157454 7.889952 32 H 8.031664 8.485595 8.196436 7.411290 6.896171 33 H 9.086045 10.059237 10.123006 9.227880 8.162525 34 H 5.161027 6.046574 5.877840 4.761884 3.580789 35 H 6.797581 8.069327 8.395017 7.546216 6.170063 36 H 2.925186 4.245391 5.260724 5.278616 4.282388 37 H 1.084724 2.136002 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332236 9.136724 8.770689 7.509957 6.517917 42 H 11.935833 12.948630 12.801994 11.617411 10.484483 43 H 11.011477 12.183020 12.309374 11.289518 10.019154 44 H 7.008715 8.169531 8.490057 7.733633 6.498983 45 H 5.361572 6.453543 6.740626 6.028648 4.845866 46 H 6.427406 7.413026 7.282386 6.126794 4.895313 47 H 6.781926 7.935290 8.076627 7.110647 5.798430 48 H 7.826841 8.927755 8.917561 7.806750 6.524777 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540761 5.471667 6.257558 7.030348 7.084580 33 H 3.038483 3.522521 3.890530 3.874900 3.430501 34 H 3.200153 3.616440 5.002470 5.883954 5.639437 35 H 2.741852 4.021308 4.968897 5.020343 4.064571 36 H 7.287534 8.328399 9.606740 10.007798 9.164803 37 H 8.326312 9.168235 10.531896 11.147188 10.472145 38 H 10.062366 10.680512 12.066663 12.865765 12.364958 39 H 8.198418 8.280148 9.582965 10.695563 10.638793 40 H 5.936283 6.206557 7.557984 8.548066 8.358928 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166665 1.083613 44 H 2.743357 3.986073 4.912566 4.963868 4.030675 45 H 3.457080 4.471201 5.688121 6.112648 5.416166 46 H 3.348603 3.696531 4.803852 5.520240 5.293105 47 H 4.008417 4.732351 5.658983 5.992661 5.437896 48 H 2.668316 3.178570 3.940607 4.284068 3.914606 31 32 33 34 35 31 C 0.000000 32 H 6.387108 0.000000 33 H 2.975613 4.164453 0.000000 34 H 4.435081 4.943922 4.908546 0.000000 35 H 2.795154 7.125469 4.727475 3.521260 0.000000 36 H 7.803580 8.848366 8.522514 5.294934 5.201029 37 H 9.090463 8.495916 9.251843 5.689591 6.804105 38 H 11.009089 9.252742 10.899737 7.070249 8.938495 39 H 9.472698 7.448060 9.512831 5.041751 8.089530 40 H 7.147478 6.504952 7.574978 2.790718 5.628689 41 H 3.371744 5.127951 4.106737 3.184372 4.515702 42 H 3.388299 7.790161 4.636826 6.936790 6.027320 43 H 2.134360 7.878983 3.949429 6.557289 4.532510 44 H 2.796474 5.164341 2.700427 3.627731 2.583757 45 H 4.097986 4.600118 3.801252 2.521772 3.093851 46 H 4.290362 7.312746 6.170767 2.632689 3.062786 47 H 4.443584 8.541670 6.760771 3.904550 2.515626 48 H 3.114263 7.776420 5.645521 3.731951 2.484140 36 37 38 39 40 36 H 0.000000 37 H 2.306187 0.000000 38 H 4.709972 2.464870 0.000000 39 H 6.292945 4.959580 4.301173 0.000000 40 H 4.751894 4.297530 4.959421 2.479881 0.000000 41 H 8.260560 8.870271 10.178156 7.461168 5.546013 42 H 11.070012 12.230289 13.939939 11.681351 9.573545 43 H 9.652054 11.092713 13.090096 11.586816 9.265054 44 H 5.958013 7.006980 8.971804 8.262637 6.071621 45 H 4.827659 5.469910 7.274734 6.601306 4.537809 46 H 5.805261 6.863066 8.440570 6.354897 4.010006 47 H 5.388783 6.970716 8.869162 7.527222 5.132090 48 H 6.710799 8.106392 9.919706 8.072554 5.681632 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479966 5.961038 4.502698 0.000000 45 H 4.552116 7.167961 6.064814 1.778415 0.000000 46 H 3.525015 6.483676 6.129873 4.755635 4.375150 47 H 4.897469 6.913625 6.022620 4.918731 4.847410 48 H 3.518081 5.187046 4.626102 4.443805 4.750877 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361371 0.0722601 0.0650453 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9195208604 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000010 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2194. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1106 588. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2194. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2345 1313. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 -0.000000070 -0.000003398 -0.000001549 2 9 -0.000001018 -0.000001413 -0.000000313 3 9 0.000001343 0.000003421 0.000001122 4 8 0.000000531 0.000000999 0.000000289 5 7 -0.000002247 0.000000859 0.000001125 6 7 -0.000002392 0.000001571 0.000001414 7 7 -0.000003221 0.000002476 0.000002153 8 7 0.000000592 -0.000000971 -0.000000594 9 7 0.000001227 0.000001230 0.000000169 10 6 -0.000002928 0.000002546 0.000002036 11 6 -0.000002863 0.000001375 0.000001539 12 6 -0.000001547 -0.000000255 0.000000369 13 6 -0.000000092 -0.000000010 0.000000044 14 6 0.000000685 -0.000001176 -0.000000764 15 6 0.000002152 -0.000000930 -0.000001093 16 6 0.000000623 -0.000001792 -0.000000864 17 6 0.000000131 -0.000003118 -0.000001401 18 6 0.000000489 -0.000001758 -0.000001039 19 6 0.000001099 0.000000681 -0.000000003 20 6 0.000000566 -0.000001139 -0.000000704 21 6 0.000000051 -0.000001775 -0.000000825 22 6 0.000000190 -0.000001158 -0.000000593 23 6 0.000000942 0.000000075 -0.000000242 24 6 0.000001433 0.000000750 -0.000000152 25 6 0.000001255 0.000000125 -0.000000356 26 6 0.000000073 0.000000512 0.000000211 27 6 0.000000697 0.000001752 0.000000578 28 6 0.000000744 0.000002246 0.000000748 29 6 0.000000283 0.000001482 0.000000589 30 6 -0.000000325 0.000000245 0.000000227 31 6 -0.000000454 -0.000000188 0.000000005 32 1 -0.000003180 0.000003300 0.000002486 33 1 -0.000002850 0.000001015 0.000001332 34 1 0.000000544 0.000000641 0.000000112 35 1 0.000000182 -0.000001920 -0.000000932 36 1 -0.000000100 -0.000003843 -0.000001700 37 1 -0.000000499 -0.000002735 -0.000001070 38 1 -0.000000192 -0.000001657 -0.000000679 39 1 0.000001977 0.000001698 0.000000141 40 1 0.000001681 0.000000601 -0.000000239 41 1 0.000001071 0.000002375 0.000000734 42 1 0.000000348 0.000001882 0.000000744 43 1 -0.000000745 -0.000000379 0.000000066 44 1 -0.000002088 -0.000001008 0.000000197 45 1 -0.000001695 -0.000000677 0.000000214 46 1 0.000002628 -0.000000163 -0.000000895 47 1 0.000002658 -0.000001792 -0.000001636 48 1 0.000002313 -0.000000603 -0.000001001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003843 RMS 0.000001443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000239 RMS 0.000000043 Search for a local minimum. Step number 61 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 61 DE= -3.64D-11 DEPred=-1.16D-11 R= 3.14D+00 Trust test= 3.14D+00 RLast= 3.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00146 0.00243 0.00287 0.00326 0.00683 Eigenvalues --- 0.00854 0.00998 0.01280 0.01417 0.01642 Eigenvalues --- 0.01712 0.01815 0.01894 0.02092 0.02101 Eigenvalues --- 0.02151 0.02160 0.02192 0.02197 0.02205 Eigenvalues --- 0.02206 0.02212 0.02224 0.02233 0.02240 Eigenvalues --- 0.02264 0.02272 0.02276 0.02295 0.02438 Eigenvalues --- 0.02489 0.02500 0.02970 0.03764 0.04566 Eigenvalues --- 0.04790 0.05135 0.05420 0.05550 0.05597 Eigenvalues --- 0.05666 0.06006 0.06654 0.06865 0.07334 Eigenvalues --- 0.07863 0.08387 0.08661 0.09482 0.12648 Eigenvalues --- 0.14844 0.15474 0.15949 0.15956 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16013 Eigenvalues --- 0.16034 0.16045 0.16222 0.17119 0.17453 Eigenvalues --- 0.18892 0.19763 0.21596 0.21968 0.22036 Eigenvalues --- 0.22759 0.22960 0.23320 0.23685 0.24152 Eigenvalues --- 0.24628 0.24658 0.24855 0.24931 0.24987 Eigenvalues --- 0.25099 0.25448 0.25939 0.26090 0.27012 Eigenvalues --- 0.28840 0.29402 0.29652 0.30665 0.31326 Eigenvalues --- 0.33270 0.34195 0.34323 0.34578 0.34608 Eigenvalues --- 0.34705 0.34914 0.35020 0.35407 0.35450 Eigenvalues --- 0.35495 0.35509 0.35547 0.35591 0.35627 Eigenvalues --- 0.35713 0.35828 0.36094 0.36333 0.37589 Eigenvalues --- 0.38565 0.39350 0.40325 0.42363 0.42556 Eigenvalues --- 0.43034 0.43666 0.45831 0.46076 0.46595 Eigenvalues --- 0.46930 0.47040 0.47227 0.47627 0.47727 Eigenvalues --- 0.48056 0.49273 0.50390 0.51909 0.52482 Eigenvalues --- 0.52978 0.53661 0.54211 0.56344 0.60093 Eigenvalues --- 0.64980 0.68136 1.30895 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-4.77681150D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.54072 0.45928 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000467 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 0.00000 0.00000 3.27811 R2 3.24509 0.00000 0.00000 0.00000 0.00000 3.24509 R3 2.55847 -0.00000 0.00000 -0.00000 0.00000 2.55847 R4 2.53827 -0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 -0.00000 0.00000 -0.00000 0.00000 2.65472 R6 1.84069 0.00000 0.00000 0.00000 0.00000 1.84069 R7 2.54744 -0.00000 0.00000 -0.00000 0.00000 2.54744 R8 2.54279 -0.00000 -0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 -0.00000 -0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 0.00000 -0.00000 0.00000 0.00000 2.49345 R11 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 -0.00000 -0.00000 -0.00000 -0.00000 2.45928 R14 2.61010 -0.00000 -0.00000 0.00000 -0.00000 2.61010 R15 2.18792 -0.00000 -0.00000 0.00000 0.00000 2.18792 R16 2.04213 0.00000 0.00000 -0.00000 0.00000 2.04213 R17 2.04379 0.00000 -0.00000 0.00000 -0.00000 2.04379 R18 2.92940 -0.00000 0.00000 0.00000 0.00000 2.92940 R19 2.06227 0.00000 -0.00000 0.00000 -0.00000 2.06227 R20 2.06263 -0.00000 -0.00000 0.00000 -0.00000 2.06263 R21 2.94809 -0.00000 -0.00000 -0.00000 -0.00000 2.94809 R22 2.87996 0.00000 0.00000 0.00000 0.00000 2.87996 R23 2.89993 0.00000 0.00000 0.00000 0.00000 2.89993 R24 2.84705 0.00000 0.00000 0.00000 0.00000 2.84705 R25 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 R26 2.06343 -0.00000 0.00000 0.00000 0.00000 2.06343 R27 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R28 2.06416 0.00000 -0.00000 0.00000 -0.00000 2.06416 R29 2.58320 -0.00000 -0.00000 0.00000 -0.00000 2.58320 R30 2.04057 0.00000 -0.00000 0.00000 0.00000 2.04057 R31 2.78605 -0.00000 -0.00000 0.00000 -0.00000 2.78605 R32 2.71805 0.00000 0.00000 -0.00000 -0.00000 2.71805 R33 2.64731 -0.00000 -0.00000 0.00000 0.00000 2.64731 R34 2.64612 -0.00000 -0.00000 0.00000 0.00000 2.64612 R35 2.61895 -0.00000 -0.00000 -0.00000 -0.00000 2.61895 R36 2.04983 0.00000 -0.00000 0.00000 0.00000 2.04983 R37 2.64540 0.00000 0.00000 -0.00000 -0.00000 2.64540 R38 2.04852 0.00000 0.00000 -0.00000 -0.00000 2.04852 R39 2.64358 0.00000 0.00000 -0.00000 -0.00000 2.64358 R40 2.62105 0.00000 -0.00000 -0.00000 -0.00000 2.62105 R41 2.04872 0.00000 0.00000 -0.00000 0.00000 2.04872 R42 2.04810 -0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63477 0.00000 -0.00000 0.00000 -0.00000 2.63477 R44 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R45 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R46 2.04525 0.00000 -0.00000 -0.00000 -0.00000 2.04525 R47 2.61831 -0.00000 -0.00000 -0.00000 -0.00000 2.61831 R48 2.62919 -0.00000 0.00000 0.00000 0.00000 2.62919 R49 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61669 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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=-4.727107D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963034 7.943704 6.660958 2 9 0 -2.017635 10.800358 2.891116 3 9 0 2.343943 9.541037 -0.062667 4 8 0 1.107476 8.410690 4.434453 5 7 0 1.136130 11.165399 5.059625 6 7 0 2.178830 10.894629 5.869989 7 7 0 2.712382 12.542419 4.419266 8 7 0 -0.481837 7.355689 6.489844 9 7 0 3.710777 4.229952 12.044728 10 6 0 3.096900 11.744568 5.450734 11 6 0 1.473316 12.143711 4.199499 12 6 0 -0.086408 10.390987 5.135921 13 6 0 -0.045353 9.171874 4.179310 14 6 0 -1.329315 8.305111 4.363566 15 6 0 -1.300512 7.076308 3.444796 16 6 0 -1.461608 7.858351 5.796301 17 6 0 -2.194827 7.254320 8.033356 18 6 0 -0.875551 7.013319 7.768710 19 6 0 2.937347 4.702924 11.324587 20 6 0 0.107874 6.426482 8.697202 21 6 0 -0.142378 6.376806 10.074668 22 6 0 0.779898 5.809664 10.939793 23 6 0 1.975695 5.289804 10.430392 24 6 0 2.242053 5.342062 9.058055 25 6 0 1.310272 5.908281 8.200763 26 6 0 0.057532 9.665800 2.741238 27 6 0 1.171742 9.358334 1.961520 28 6 0 1.260279 9.850199 0.668266 29 6 0 0.278761 10.647962 0.102630 30 6 0 -0.837668 10.960955 0.871625 31 6 0 -0.925920 10.468039 2.162604 32 1 0 4.074846 11.795233 5.907740 33 1 0 0.791925 12.527179 3.452267 34 1 0 0.984178 7.984375 5.301535 35 1 0 -2.195663 8.924062 4.116262 36 1 0 -2.751476 7.048943 8.935567 37 1 0 -1.056049 6.799270 10.478838 38 1 0 0.585264 5.774278 12.005621 39 1 0 3.171103 4.938349 8.671743 40 1 0 1.505838 5.946542 7.135433 41 1 0 1.964104 8.743482 2.368323 42 1 0 0.391098 11.011729 -0.911552 43 1 0 -1.638651 11.580974 0.486632 44 1 0 -0.933334 11.037684 4.900435 45 1 0 -0.173319 10.049997 6.169139 46 1 0 -0.411185 6.478185 3.653683 47 1 0 -2.187120 6.460153 3.608864 48 1 0 -1.280083 7.382839 2.396583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823480 0.000000 3 F 8.713358 5.416095 0.000000 4 O 4.663094 4.225958 4.799023 0.000000 5 N 5.454056 3.844726 5.507743 2.824904 0.000000 6 N 5.980999 5.147124 6.087353 3.062436 1.348047 7 N 7.640923 5.267169 5.406640 4.432509 2.188793 8 N 2.555657 5.212990 7.462987 2.804206 4.379182 9 N 9.344340 12.640156 13.291533 9.064879 10.174522 10 C 7.254930 5.796692 5.984988 4.013150 2.081592 11 C 6.586353 3.962727 5.069315 3.758256 1.345588 12 C 4.073071 2.989377 5.801236 2.416401 1.449184 13 C 4.022417 2.863791 4.882559 1.404818 2.478910 14 C 2.842123 2.977944 5.883186 2.440107 3.839812 15 C 3.722909 3.832672 5.626654 2.925475 5.026486 16 C 1.734703 4.171890 7.186178 2.959713 4.269367 17 C 1.717227 6.248873 9.559032 5.019412 5.935898 18 C 2.539747 6.279884 8.836569 4.123386 5.350305 19 C 8.189419 11.526230 12.386646 8.035539 9.179200 20 C 3.984812 7.573587 9.562205 4.807007 6.061899 21 C 4.697306 8.642212 10.906865 6.124609 7.050947 22 C 6.072240 9.874939 11.722777 7.013707 7.961606 23 C 6.755949 10.156454 11.327527 6.815057 8.004537 24 C 6.293453 9.271951 10.041381 5.664047 7.149948 25 C 4.977459 7.949827 9.085685 4.526397 6.126530 26 C 5.239621 2.369810 3.620101 2.354711 2.964302 27 C 6.417341 3.621561 2.346225 2.649067 3.586781 28 C 7.575186 4.072907 1.343195 4.034811 4.585760 29 C 7.799609 3.615565 2.348954 4.945387 5.057135 30 C 6.865665 2.344451 3.607177 4.793869 4.634330 31 C 5.545925 1.353885 4.062410 3.678136 3.623684 32 H 8.058124 6.870817 6.612351 4.736137 3.122827 33 H 6.738224 3.345210 4.866268 4.243789 2.134601 34 H 4.174945 4.769775 5.748636 0.974051 3.193825 35 H 2.832920 2.247924 6.200978 3.357905 4.124847 36 H 2.453406 7.151715 10.636824 6.083247 6.861604 37 H 4.418431 8.631737 11.410546 6.619071 7.296341 38 H 6.772167 10.728968 12.764207 8.034049 8.809909 39 H 7.120607 9.731485 9.907514 5.854086 7.480953 40 H 4.917784 7.347695 8.089218 3.677772 5.628688 41 H 6.583544 4.512016 2.586519 2.261295 3.714071 42 H 8.832093 4.506323 2.587884 5.988186 6.019438 43 H 7.287388 2.556273 4.508229 5.759966 5.365107 44 H 4.097784 2.295516 6.132934 3.359039 2.079503 45 H 3.529995 3.835359 6.740256 2.708671 2.046900 46 H 4.207539 4.673689 5.548247 2.578858 5.132331 47 H 3.481126 4.402416 6.595644 3.916702 5.940373 48 H 4.618634 3.531002 4.882550 3.303004 5.218968 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470734 6.433700 0.000000 9 N 9.213696 11.324380 7.629219 0.000000 10 C 1.319479 1.359539 5.757549 10.016340 0.000000 11 C 2.201929 1.320056 5.656276 11.365801 2.088283 12 C 2.433889 3.602149 3.347014 10.005427 3.473434 13 C 3.282265 4.361565 2.971130 10.019775 4.255470 14 C 4.613241 5.856039 2.478039 10.050358 5.709919 15 C 5.706746 6.850641 3.165533 10.352468 6.719648 16 C 4.741013 6.423310 1.301393 8.886039 6.000174 17 C 6.087765 8.068850 2.308039 7.753326 7.405041 18 C 5.291403 7.393442 1.381205 6.860457 6.598340 19 C 8.286447 10.449486 6.488661 1.157800 9.171279 20 C 5.678585 7.904991 2.466499 5.386240 6.910562 21 C 6.593789 8.840136 3.731542 4.830830 7.790157 22 C 7.315517 9.569836 4.876906 3.508051 8.409599 23 C 7.228596 9.448638 5.082839 2.596128 8.229099 24 C 6.403027 8.578153 4.250880 3.509153 7.398352 25 C 5.572304 7.763854 2.869476 4.832729 6.694546 26 C 3.974796 4.258983 4.436167 11.377591 4.571696 27 C 4.318628 4.307259 5.220213 11.593881 4.644885 28 C 5.384467 4.840108 6.568738 12.923467 5.462033 29 C 6.077297 5.305169 7.225931 13.985110 6.143832 30 C 5.838433 5.262094 6.684979 13.814231 6.087948 31 C 4.854498 4.757396 5.348732 12.572552 5.350178 32 H 2.099379 2.151779 6.388408 9.748264 1.080648 33 H 3.230186 2.150226 6.131366 12.296100 3.149486 34 H 3.196859 4.953872 1.989102 8.185395 4.315658 35 H 5.108315 6.105180 3.321278 10.944464 6.143883 36 H 6.963834 8.968221 3.350659 7.705473 8.270215 37 H 6.962607 9.159871 4.068341 5.637024 8.184423 38 H 8.148830 10.386777 5.836382 3.486446 9.215162 39 H 6.656703 8.724441 4.893688 3.488568 7.530273 40 H 5.151488 7.234563 2.520582 5.648859 6.243940 41 H 4.115240 4.381575 4.989542 10.819225 4.448707 42 H 7.014199 6.012402 8.301163 14.995931 6.952488 43 H 6.635115 5.943187 7.431676 14.705220 6.862544 44 H 3.262831 3.973285 4.035735 10.906599 4.128596 45 H 2.517041 4.195413 2.730812 9.136831 3.752600 46 H 5.578993 6.864234 2.969649 9.615340 6.578057 47 H 6.621086 7.852122 3.465547 10.531988 7.696648 48 H 6.030032 6.830247 4.170458 11.310884 6.892786 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337451 1.550170 0.000000 14 C 4.755682 2.547985 1.560060 0.000000 15 C 5.826000 3.914211 2.550751 1.534577 0.000000 16 C 5.433955 2.956606 2.519083 1.506594 2.483369 17 C 7.215253 4.762272 4.811541 3.914158 4.678287 18 C 6.676628 4.354648 4.269939 3.670100 4.345203 19 C 10.405555 8.932902 8.939966 8.923898 9.256538 20 C 7.401383 5.332707 5.288857 4.937121 5.476641 21 C 8.389593 6.364589 6.525110 6.143603 6.766519 22 C 9.275373 7.444725 7.595369 7.343215 7.880830 23 C 9.276446 7.635820 7.630932 7.538006 7.919828 24 C 8.393983 6.804153 6.610736 6.600951 6.860470 25 C 7.410620 5.607016 5.353582 5.237967 5.549748 26 C 3.204842 2.506216 1.524008 2.531159 3.007448 27 C 3.585780 3.567371 2.536667 3.624140 3.676927 28 C 4.216063 4.697442 3.806866 4.769542 4.686282 29 C 4.522009 5.053059 4.347782 5.121566 5.140125 30 C 4.220700 4.367319 3.843092 4.414620 4.682511 31 C 3.565551 3.090523 2.553927 3.112108 3.645295 32 H 3.131690 4.459109 5.181266 6.615919 7.564973 33 H 1.081526 2.858230 3.533794 4.812066 5.838694 34 H 4.330567 2.639197 1.931185 2.516924 3.080889 35 H 4.882057 2.764151 2.165461 1.093078 2.160176 36 H 8.138542 5.719191 5.869575 4.950120 5.679314 37 H 8.625012 6.510560 6.806967 6.303870 7.043739 38 H 10.114042 8.304090 8.555260 8.274765 8.862232 39 H 8.648739 7.269434 6.960623 7.081613 7.203276 40 H 6.857526 5.127025 4.641941 4.613479 4.772083 41 H 3.893023 3.818176 2.738816 3.875535 3.820469 42 H 5.345598 6.097972 5.430693 6.173529 6.109570 43 H 4.877130 5.043948 4.688095 5.085035 5.399730 44 H 2.739813 1.091309 2.188556 2.812824 4.236296 45 H 3.312782 1.091497 2.178737 2.764244 4.187533 46 H 5.995618 4.196728 2.768768 2.164384 1.091919 47 H 6.786050 4.711300 3.502286 2.170086 1.092080 48 H 5.787712 4.240022 2.811284 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737536 6.609163 5.702664 0.000000 20 C 3.595657 2.535437 1.474314 4.228441 0.000000 21 C 4.715906 3.024820 2.502026 3.721409 1.400894 22 C 5.973021 4.402658 3.774264 2.455102 2.421011 23 C 6.315638 5.195994 4.264347 1.438328 2.790114 24 C 5.539662 4.938891 3.764966 2.455422 2.420930 25 C 4.155423 3.758400 2.487087 3.722704 1.400266 26 C 3.861096 6.236575 5.760362 10.324599 6.780061 27 C 4.887742 7.254506 6.588927 10.604585 7.422734 28 C 6.137823 8.539373 7.938889 11.952580 8.804186 29 C 6.574854 8.973955 8.562234 12.974740 9.576887 30 C 5.853877 8.177494 7.947014 12.754532 9.093687 31 C 4.505683 6.812036 6.585290 11.493620 7.752669 32 H 6.794394 8.027885 7.129960 8.996498 7.234739 33 H 5.689539 7.596717 7.198250 11.304655 8.074390 34 H 2.498509 4.254633 3.238595 7.131616 3.837382 35 H 2.120639 4.258130 4.328281 9.804374 5.703438 36 H 3.489110 1.079825 2.209507 6.601055 2.936011 37 H 4.817913 2.735739 2.724553 4.588809 2.160536 38 H 6.862120 5.069351 4.649797 2.672808 3.405716 39 H 6.185192 5.879156 4.636419 2.673508 3.405666 40 H 3.775451 4.026348 2.685157 4.598349 2.150295 41 H 4.926459 7.183795 6.342025 9.873600 6.990622 42 H 7.640131 10.040742 9.640468 14.000267 10.650486 43 H 6.487052 8.716783 8.629858 13.627494 9.850513 44 H 3.345117 5.071528 4.942252 9.817387 6.063229 45 H 2.569437 3.921430 3.503308 8.052706 4.427193 46 H 2.756640 4.792213 4.175578 8.556108 5.070423 47 H 2.695590 4.495208 4.396649 9.427640 5.582053 48 H 3.437608 5.711960 5.399994 10.231223 6.522181 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428474 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039691 9.088889 9.052722 7.960466 6.744978 27 C 8.742973 9.662090 9.429796 8.224160 7.130933 28 C 10.124836 11.048120 10.798524 9.574745 8.501749 29 C 10.856411 11.878736 11.758065 10.592768 9.439722 30 C 10.305039 11.424549 11.465033 10.395877 9.157479 31 C 8.941637 10.082129 10.177907 9.157452 7.889950 32 H 8.031663 8.485592 8.196427 7.411277 6.896160 33 H 9.086044 10.059235 10.123000 9.227873 8.162519 34 H 5.161028 6.046574 5.877839 4.761881 3.580787 35 H 6.797580 8.069326 8.395016 7.546216 6.170063 36 H 2.925186 4.245391 5.260724 5.278616 4.282388 37 H 1.084724 2.136002 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875114 3.408974 2.155312 1.084138 2.150646 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332237 9.136725 8.770689 7.509955 6.517916 42 H 11.935833 12.948630 12.801994 11.617410 10.484481 43 H 11.011477 12.183020 12.309373 11.289516 10.019152 44 H 7.008715 8.169529 8.490053 7.733628 6.498978 45 H 5.361571 6.453541 6.740621 6.028641 4.845860 46 H 6.427409 7.413030 7.282392 6.126801 4.895319 47 H 6.781927 7.935292 8.076632 7.110653 5.798435 48 H 7.826843 8.927757 8.917565 7.806755 6.524782 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540761 5.471667 6.257558 7.030349 7.084580 33 H 3.038484 3.522522 3.890531 3.874901 3.430502 34 H 3.200153 3.616440 5.002470 5.883954 5.639437 35 H 2.741852 4.021308 4.968897 5.020343 4.064572 36 H 7.287535 8.328400 9.606741 10.007799 9.164805 37 H 8.326314 9.168236 10.531897 11.147190 10.472146 38 H 10.062367 10.680513 12.066664 12.865766 12.364959 39 H 8.198415 8.280145 9.582962 10.695561 10.638790 40 H 5.936280 6.206554 7.557982 8.548063 8.358926 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166665 1.083613 44 H 2.743357 3.986073 4.912566 4.963868 4.030675 45 H 3.457080 4.471201 5.688121 6.112648 5.416166 46 H 3.348602 3.696529 4.803851 5.520239 5.293104 47 H 4.008417 4.732351 5.658983 5.992661 5.437896 48 H 2.668316 3.178570 3.940607 4.284068 3.914605 31 32 33 34 35 31 C 0.000000 32 H 6.387108 0.000000 33 H 2.975614 4.164453 0.000000 34 H 4.435081 4.943920 4.908545 0.000000 35 H 2.795154 7.125469 4.727475 3.521260 0.000000 36 H 7.803582 8.848371 8.522519 5.294935 5.201029 37 H 9.090464 8.495920 9.251846 5.689593 6.804105 38 H 11.009089 9.252741 10.899736 7.070250 8.938494 39 H 9.472695 7.448041 9.512821 5.041748 8.089530 40 H 7.147476 6.504938 7.574970 2.790713 5.628689 41 H 3.371744 5.127951 4.106738 3.184373 4.515702 42 H 3.388299 7.790162 4.636827 6.936790 6.027320 43 H 2.134360 7.878983 3.949429 6.557289 4.532511 44 H 2.796474 5.164341 2.700427 3.627730 2.583756 45 H 4.097986 4.600118 3.801252 2.521771 3.093850 46 H 4.290361 7.312745 6.170767 2.632691 3.062786 47 H 4.443584 8.541670 6.760771 3.904551 2.515626 48 H 3.114263 7.776420 5.645522 3.731952 2.484140 36 37 38 39 40 36 H 0.000000 37 H 2.306186 0.000000 38 H 4.709972 2.464870 0.000000 39 H 6.292945 4.959580 4.301173 0.000000 40 H 4.751894 4.297530 4.959421 2.479881 0.000000 41 H 8.260560 8.870273 10.178157 7.461165 5.546010 42 H 11.070013 12.230291 13.939940 11.681348 9.573543 43 H 9.652056 11.092713 13.090096 11.586813 9.265052 44 H 5.958018 7.006982 8.971803 8.262630 6.071615 45 H 4.827664 5.469913 7.274733 6.601298 4.537801 46 H 5.805259 6.863067 8.440573 6.354904 4.010014 47 H 5.388779 6.970715 8.869163 7.527229 5.132098 48 H 6.710797 8.106392 9.919708 8.072560 5.681638 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479966 5.961038 4.502698 0.000000 45 H 4.552116 7.167961 6.064814 1.778415 0.000000 46 H 3.525013 6.483675 6.129872 4.755634 4.375150 47 H 4.897468 6.913625 6.022620 4.918732 4.847410 48 H 3.518082 5.187045 4.626101 4.443804 4.750877 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361370 0.0722601 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9195428978 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 255. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3228 384. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2411. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3122 1512. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 A.U. after 2 cycles NFock= 2 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 -0.000000120 -0.000003323 -0.000001532 2 9 -0.000001024 -0.000001431 -0.000000322 3 9 0.000001346 0.000003434 0.000001137 4 8 0.000000541 0.000001016 0.000000285 5 7 -0.000002217 0.000000802 0.000001150 6 7 -0.000002469 0.000001608 0.000001358 7 7 -0.000003168 0.000002513 0.000002159 8 7 0.000000534 -0.000001060 -0.000000552 9 7 0.000001229 0.000001197 0.000000170 10 6 -0.000002937 0.000002561 0.000002056 11 6 -0.000002868 0.000001312 0.000001558 12 6 -0.000001502 -0.000000225 0.000000376 13 6 -0.000000089 -0.000000005 0.000000052 14 6 0.000000638 -0.000001201 -0.000000804 15 6 0.000002163 -0.000000921 -0.000001086 16 6 0.000000696 -0.000001849 -0.000000824 17 6 0.000000141 -0.000003089 -0.000001361 18 6 0.000000563 -0.000001720 -0.000001191 19 6 0.000001042 0.000000737 -0.000000052 20 6 0.000000556 -0.000001133 -0.000000692 21 6 0.000000060 -0.000001746 -0.000000826 22 6 0.000000242 -0.000001161 -0.000000592 23 6 0.000000963 0.000000052 -0.000000230 24 6 0.000001417 0.000000711 -0.000000113 25 6 0.000001245 0.000000112 -0.000000358 26 6 0.000000063 0.000000517 0.000000240 27 6 0.000000724 0.000001764 0.000000564 28 6 0.000000752 0.000002245 0.000000730 29 6 0.000000263 0.000001478 0.000000605 30 6 -0.000000321 0.000000228 0.000000207 31 6 -0.000000472 -0.000000169 0.000000004 32 1 -0.000003184 0.000003310 0.000002487 33 1 -0.000002862 0.000001016 0.000001307 34 1 0.000000549 0.000000632 0.000000119 35 1 0.000000174 -0.000001923 -0.000000939 36 1 -0.000000108 -0.000003830 -0.000001686 37 1 -0.000000488 -0.000002712 -0.000001066 38 1 -0.000000186 -0.000001640 -0.000000679 39 1 0.000001957 0.000001678 0.000000139 40 1 0.000001669 0.000000587 -0.000000231 41 1 0.000001082 0.000002380 0.000000745 42 1 0.000000349 0.000001878 0.000000746 43 1 -0.000000747 -0.000000391 0.000000066 44 1 -0.000002094 -0.000001009 0.000000192 45 1 -0.000001704 -0.000000679 0.000000213 46 1 0.000002629 -0.000000165 -0.000000890 47 1 0.000002657 -0.000001787 -0.000001634 48 1 0.000002314 -0.000000599 -0.000001005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003830 RMS 0.000001442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000027 Search for a local minimum. Step number 62 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 62 DE= -2.00D-11 DEPred=-4.73D-12 R= 4.23D+00 Trust test= 4.23D+00 RLast= 1.40D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00121 0.00281 0.00318 0.00384 0.00688 Eigenvalues --- 0.00867 0.01019 0.01280 0.01346 0.01635 Eigenvalues --- 0.01698 0.01811 0.01893 0.02099 0.02102 Eigenvalues --- 0.02151 0.02160 0.02192 0.02196 0.02202 Eigenvalues --- 0.02209 0.02212 0.02223 0.02233 0.02240 Eigenvalues --- 0.02265 0.02271 0.02274 0.02299 0.02436 Eigenvalues --- 0.02490 0.02501 0.02971 0.03706 0.04566 Eigenvalues --- 0.04810 0.05174 0.05413 0.05555 0.05590 Eigenvalues --- 0.05665 0.05984 0.06675 0.06877 0.07255 Eigenvalues --- 0.07854 0.08452 0.08622 0.09485 0.12656 Eigenvalues --- 0.15139 0.15550 0.15938 0.15959 0.15985 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16012 Eigenvalues --- 0.16028 0.16053 0.16197 0.17182 0.17573 Eigenvalues --- 0.18896 0.19564 0.21642 0.22024 0.22058 Eigenvalues --- 0.22903 0.22958 0.23348 0.23664 0.24103 Eigenvalues --- 0.24614 0.24686 0.24864 0.24933 0.24982 Eigenvalues --- 0.25102 0.25483 0.25898 0.25988 0.27555 Eigenvalues --- 0.28757 0.29446 0.29589 0.30638 0.31489 Eigenvalues --- 0.33240 0.34216 0.34327 0.34578 0.34614 Eigenvalues --- 0.34698 0.34905 0.34968 0.35420 0.35444 Eigenvalues --- 0.35493 0.35521 0.35546 0.35588 0.35621 Eigenvalues --- 0.35706 0.35820 0.36094 0.36306 0.37846 Eigenvalues --- 0.38562 0.39440 0.40213 0.42306 0.42556 Eigenvalues --- 0.43187 0.43760 0.45834 0.46097 0.46648 Eigenvalues --- 0.46945 0.46955 0.47026 0.47452 0.47711 Eigenvalues --- 0.48054 0.49176 0.50442 0.51758 0.52358 Eigenvalues --- 0.53191 0.53677 0.54175 0.56392 0.60072 Eigenvalues --- 0.65063 0.68180 1.30721 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-8.43750729D-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= 1.20888372D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001520 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 0.00000 0.00000 0.00000 0.00000 3.24509 R3 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 0.00000 0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 0.00000 0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 -0.00000 0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 -0.00000 0.00000 0.00000 0.00000 2.54279 R9 2.73856 -0.00000 0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R11 2.56916 -0.00000 0.00000 0.00000 0.00000 2.56916 R12 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 -0.00000 0.00000 0.00000 0.00000 2.45928 R14 2.61010 -0.00000 0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 0.00000 0.00000 -0.00000 -0.00000 2.04213 R17 2.04379 0.00000 0.00000 0.00000 0.00000 2.04379 R18 2.92940 0.00000 0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 R20 2.06263 -0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.94809 -0.00000 0.00000 0.00000 0.00000 2.94809 R22 2.87996 0.00000 0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 -0.00000 0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 0.00000 0.00000 -0.00000 -0.00000 2.84705 R25 2.06562 0.00000 0.00000 -0.00000 -0.00000 2.06562 R26 2.06343 0.00000 0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 0.00000 0.00000 -0.00000 -0.00000 2.06373 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58320 0.00000 0.00000 0.00000 0.00000 2.58320 R30 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R31 2.78605 -0.00000 0.00000 -0.00000 -0.00000 2.78605 R32 2.71805 -0.00000 0.00000 -0.00000 -0.00000 2.71805 R33 2.64731 -0.00000 0.00000 -0.00000 -0.00000 2.64731 R34 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R35 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04983 -0.00000 0.00000 0.00000 0.00000 2.04983 R37 2.64540 0.00000 0.00000 0.00000 0.00000 2.64540 R38 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R39 2.64358 -0.00000 0.00000 0.00000 0.00000 2.64358 R40 2.62105 -0.00000 0.00000 -0.00000 -0.00000 2.62105 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63477 0.00000 0.00000 0.00000 0.00000 2.63477 R44 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R45 2.62003 0.00000 0.00000 -0.00000 -0.00000 2.62003 R46 2.04525 0.00000 0.00000 0.00000 0.00000 2.04525 R47 2.61831 -0.00000 0.00000 0.00000 0.00000 2.61831 R48 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R49 2.04712 -0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61669 -0.00000 0.00000 0.00000 0.00000 2.61669 R51 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 A1 1.56221 -0.00000 0.00000 -0.00000 -0.00000 1.56220 A2 1.87019 -0.00000 0.00000 0.00000 0.00000 1.87019 A3 1.91396 0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11010 -0.00000 0.00000 -0.00000 -0.00000 2.11010 A5 2.25696 -0.00000 0.00000 0.00000 0.00000 2.25696 A6 1.79034 0.00000 0.00000 0.00000 0.00000 1.79034 A7 1.78701 -0.00000 0.00000 -0.00000 -0.00000 1.78701 A8 1.95473 -0.00000 0.00000 -0.00000 -0.00000 1.95473 A9 2.00678 -0.00000 0.00000 -0.00000 -0.00000 2.00678 A10 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A11 2.15231 0.00000 0.00000 -0.00000 -0.00000 2.15231 A12 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.14307 0.00000 0.00000 -0.00000 -0.00000 2.14307 A14 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94488 0.00000 0.00000 -0.00000 -0.00000 1.94488 A16 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A17 1.85871 -0.00000 0.00000 0.00000 0.00000 1.85871 A18 1.93203 -0.00000 0.00000 0.00000 0.00000 1.93203 A19 1.91832 -0.00000 0.00000 -0.00000 -0.00000 1.91832 A20 1.90455 0.00000 0.00000 -0.00000 -0.00000 1.90455 A21 1.91323 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.02546 D103 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D104 3.13583 -0.00000 0.00000 -0.00000 -0.00000 3.13583 D105 -0.02050 -0.00000 0.00000 0.00000 0.00000 -0.02050 D106 3.10838 -0.00000 0.00000 0.00000 0.00000 3.10838 D107 -3.13041 -0.00000 0.00000 0.00000 0.00000 -3.13041 D108 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D109 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14065 D110 0.00121 -0.00000 0.00000 -0.00000 -0.00000 0.00121 D111 0.00507 -0.00000 0.00000 -0.00000 -0.00000 0.00507 D112 -3.13437 0.00000 0.00000 -0.00000 -0.00000 -3.13437 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D115 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D116 3.13938 0.00000 0.00000 0.00000 0.00000 3.13938 D117 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 3.14050 0.00000 0.00000 -0.00000 -0.00000 3.14050 D119 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D120 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D121 3.13044 0.00000 0.00000 -0.00000 -0.00000 3.13044 D122 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D123 -0.01003 0.00000 0.00000 -0.00000 -0.00000 -0.01003 D124 -3.13907 -0.00000 0.00000 -0.00000 -0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.755333D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963026 7.943725 6.660965 2 9 0 -2.017639 10.800348 2.891109 3 9 0 2.343951 9.541043 -0.062662 4 8 0 1.107480 8.410697 4.434457 5 7 0 1.136121 11.165407 5.059624 6 7 0 2.178820 10.894642 5.869990 7 7 0 2.712369 12.542432 4.419266 8 7 0 -0.481835 7.355684 6.489843 9 7 0 3.710769 4.229924 12.044721 10 6 0 3.096888 11.744584 5.450736 11 6 0 1.473306 12.143719 4.199497 12 6 0 -0.086414 10.390990 5.135919 13 6 0 -0.045352 9.171876 4.179311 14 6 0 -1.329311 8.305108 4.363566 15 6 0 -1.300500 7.076302 3.444800 16 6 0 -1.461605 7.858353 5.796302 17 6 0 -2.194820 7.254341 8.033363 18 6 0 -0.875547 7.013325 7.768712 19 6 0 2.937341 4.702902 11.324581 20 6 0 0.107876 6.426481 8.697203 21 6 0 -0.142367 6.376820 10.074670 22 6 0 0.779906 5.809672 10.939794 23 6 0 1.975691 5.289790 10.430388 24 6 0 2.242041 5.342033 9.058049 25 6 0 1.310263 5.908258 8.200760 26 6 0 0.057533 9.665800 2.741238 27 6 0 1.171747 9.358338 1.961523 28 6 0 1.260284 9.850202 0.668268 29 6 0 0.278762 10.647958 0.102628 30 6 0 -0.837670 10.960947 0.871621 31 6 0 -0.925922 10.468033 2.162601 32 1 0 4.074833 11.795254 5.907745 33 1 0 0.791914 12.527183 3.452263 34 1 0 0.984181 7.984381 5.301537 35 1 0 -2.195662 8.924054 4.116257 36 1 0 -2.751466 7.048973 8.935577 37 1 0 -1.056029 6.799302 10.478843 38 1 0 0.585279 5.774298 12.005623 39 1 0 3.171082 4.938302 8.671734 40 1 0 1.505822 5.946508 7.135428 41 1 0 1.964111 8.743491 2.368328 42 1 0 0.391100 11.011724 -0.911554 43 1 0 -1.638654 11.580961 0.486625 44 1 0 -0.933342 11.037684 4.900430 45 1 0 -0.173326 10.050002 6.169137 46 1 0 -0.411171 6.478183 3.653692 47 1 0 -2.187106 6.460144 3.608866 48 1 0 -1.280068 7.382830 2.396586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823470 0.000000 3 F 8.713357 5.416095 0.000000 4 O 4.663090 4.225958 4.799023 0.000000 5 N 5.454038 3.844727 5.507742 2.824903 0.000000 6 N 5.980981 5.147125 6.087353 3.062435 1.348047 7 N 7.640905 5.267172 5.406639 4.432509 2.188793 8 N 2.555657 5.212992 7.462987 2.804208 4.379189 9 N 9.344339 12.640164 13.291535 9.064882 10.174542 10 C 7.254911 5.796694 5.984987 4.013150 2.081592 11 C 6.586335 3.962729 5.069314 3.758256 1.345588 12 C 4.073054 2.989377 5.801235 2.416400 1.449184 13 C 4.022410 2.863791 4.882559 1.404818 2.478910 14 C 2.842123 2.977943 5.883186 2.440107 3.839813 15 C 3.722920 3.832673 5.626656 2.925474 5.026485 16 C 1.734703 4.171889 7.186179 2.959713 4.269365 17 C 1.717227 6.248867 9.559031 5.019409 5.935885 18 C 2.539747 6.279883 8.836569 4.123384 5.350304 19 C 8.189419 11.526237 12.386647 8.035543 9.179219 20 C 3.984812 7.573589 9.562205 4.807008 6.061905 21 C 4.697307 8.642210 10.906860 6.124604 7.050942 22 C 6.072240 9.874940 11.722773 7.013704 7.961607 23 C 6.755949 10.156460 11.327527 6.815060 8.004553 24 C 6.293452 9.271960 10.041387 5.664057 7.149976 25 C 4.977458 7.949834 9.085691 4.526407 6.126555 26 C 5.239616 2.369810 3.620101 2.354711 2.964302 27 C 6.417338 3.621561 2.346225 2.649067 3.586780 28 C 7.575184 4.072908 1.343195 4.034812 4.585759 29 C 7.799605 3.615564 2.348954 4.945387 5.057136 30 C 6.865659 2.344451 3.607177 4.793869 4.634331 31 C 5.545918 1.353885 4.062410 3.678136 3.623685 32 H 8.058106 6.870819 6.612350 4.736136 3.122827 33 H 6.738207 3.345212 4.866266 4.243789 2.134601 34 H 4.174941 4.769776 5.748635 0.974051 3.193828 35 H 2.832919 2.247923 6.200978 3.357905 4.124849 36 H 2.453406 7.151707 10.636823 6.083243 6.861587 37 H 4.418431 8.631731 11.410537 6.619061 7.296324 38 H 6.772168 10.728967 12.764200 8.034043 8.809903 39 H 7.120607 9.731497 9.907525 5.854101 7.480992 40 H 4.917783 7.347706 8.089230 3.677791 5.628725 41 H 6.583542 4.512016 2.586519 2.261296 3.714069 42 H 8.832090 4.506323 2.587884 5.988186 6.019438 43 H 7.287381 2.556273 4.508229 5.759966 5.365108 44 H 4.097765 2.295517 6.132933 3.359039 2.079503 45 H 3.529975 3.835359 6.740256 2.708671 2.046900 46 H 4.207549 4.673690 5.548252 2.578858 5.132331 47 H 3.481145 4.402415 6.595645 3.916702 5.940373 48 H 4.618645 3.531004 4.882550 3.303001 5.218968 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470741 6.433707 0.000000 9 N 9.213720 11.324405 7.629218 0.000000 10 C 1.319479 1.359539 5.757555 10.016366 0.000000 11 C 2.201929 1.320056 5.656283 11.365823 2.088283 12 C 2.433888 3.602149 3.347021 10.005442 3.473433 13 C 3.282265 4.361565 2.971133 10.019781 4.255470 14 C 4.613240 5.856039 2.478039 10.050357 5.709919 15 C 5.706745 6.850641 3.165526 10.352455 6.719647 16 C 4.741010 6.423308 1.301393 8.886039 6.000172 17 C 6.087750 8.068836 2.308039 7.753326 7.405027 18 C 5.291401 7.393440 1.381204 6.860457 6.598338 19 C 8.286469 10.449508 6.488660 1.157800 9.171303 20 C 5.678592 7.904998 2.466498 5.386240 6.910569 21 C 6.593782 8.840129 3.731541 4.830830 7.790150 22 C 7.315517 9.569836 4.876906 3.508051 8.409598 23 C 7.228614 9.448656 5.082839 2.596128 8.229118 24 C 6.403061 8.578186 4.250880 3.509153 7.398388 25 C 5.572334 7.763882 2.869476 4.832729 6.694577 26 C 3.974796 4.258984 4.436169 11.377595 4.571696 27 C 4.318628 4.307258 5.220214 11.593884 4.644884 28 C 5.384467 4.840108 6.568739 12.923470 5.462033 29 C 6.077297 5.305171 7.225932 13.985114 6.143833 30 C 5.838434 5.262097 6.684980 13.814236 6.087950 31 C 4.854499 4.757398 5.348734 12.572558 5.350179 32 H 2.099379 2.151779 6.388414 9.748293 1.080648 33 H 3.230186 2.150226 6.131373 12.296119 3.149486 34 H 3.196862 4.953874 1.989103 8.185399 4.315660 35 H 5.108316 6.105181 3.321279 10.944465 6.143884 36 H 6.963815 8.968202 3.350659 7.705472 8.270195 37 H 6.962585 9.159850 4.068339 5.637024 8.184400 38 H 8.148822 10.386769 5.836382 3.486446 9.215153 39 H 6.656751 8.724488 4.893689 3.488567 7.530326 40 H 5.151533 7.234605 2.520582 5.648859 6.243986 41 H 4.115238 4.381574 4.989543 10.819227 4.448706 42 H 7.014199 6.012404 8.301163 14.995935 6.952489 43 H 6.635117 5.943189 7.431677 14.705226 6.862546 44 H 3.262831 3.973285 4.035742 10.906615 4.128596 45 H 2.517041 4.195413 2.730821 9.136848 3.752600 46 H 5.578992 6.864235 2.969639 9.615323 6.578057 47 H 6.621085 7.852122 3.465540 10.531973 7.696647 48 H 6.030031 6.830247 4.170452 11.310870 6.892784 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337451 1.550170 0.000000 14 C 4.755682 2.547985 1.560060 0.000000 15 C 5.826001 3.914211 2.550751 1.534577 0.000000 16 C 5.433953 2.956604 2.519082 1.506594 2.483369 17 C 7.215240 4.762261 4.811536 3.914158 4.678293 18 C 6.676627 4.354647 4.269938 3.670099 4.345201 19 C 10.405574 8.932916 8.939971 8.923897 9.256526 20 C 7.401389 5.332713 5.288858 4.937120 5.476634 21 C 8.389588 6.364586 6.525107 6.143602 6.766515 22 C 9.275374 7.444727 7.595367 7.343213 7.880824 23 C 9.276462 7.635832 7.630936 7.538005 7.919817 24 C 8.394011 6.804174 6.610746 6.600951 6.860456 25 C 7.410645 5.607035 5.353592 5.237967 5.549735 26 C 3.204842 2.506216 1.524008 2.531159 3.007450 27 C 3.585779 3.567370 2.536667 3.624140 3.676928 28 C 4.216062 4.697441 3.806866 4.769543 4.686284 29 C 4.522010 5.053059 4.347782 5.121566 5.140127 30 C 4.220701 4.367319 3.843092 4.414620 4.682513 31 C 3.565552 3.090523 2.553927 3.112108 3.645296 32 H 3.131690 4.459109 5.181266 6.615919 7.564972 33 H 1.081526 2.858230 3.533794 4.812067 5.838695 34 H 4.330569 2.639199 1.931185 2.516923 3.080884 35 H 4.882058 2.764152 2.165461 1.093078 2.160176 36 H 8.138525 5.719177 5.869569 4.950120 5.679321 37 H 8.624994 6.510547 6.806959 6.303868 7.043739 38 H 10.114036 8.304087 8.555256 8.274763 8.862228 39 H 8.648779 7.269462 6.960637 7.081612 7.203258 40 H 6.857563 5.127053 4.641957 4.613479 4.772065 41 H 3.893022 3.818176 2.738816 3.875536 3.820471 42 H 5.345599 6.097971 5.430693 6.173530 6.109572 43 H 4.877132 5.043949 4.688095 5.085035 5.399732 44 H 2.739813 1.091309 2.188556 2.812825 4.236297 45 H 3.312782 1.091497 2.178737 2.764244 4.187533 46 H 5.995620 4.196728 2.768769 2.164384 1.091919 47 H 6.786050 4.711300 3.502286 2.170086 1.092080 48 H 5.787713 4.240022 2.811284 2.173023 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737536 6.609162 5.702664 0.000000 20 C 3.595657 2.535437 1.474314 4.228441 0.000000 21 C 4.715905 3.024820 2.502026 3.721408 1.400894 22 C 5.973021 4.402659 3.774264 2.455102 2.421011 23 C 6.315637 5.195994 4.264347 1.438328 2.790114 24 C 5.539662 4.938891 3.764966 2.455422 2.420930 25 C 4.155423 3.758399 2.487087 3.722704 1.400266 26 C 3.861096 6.236571 5.760361 10.324603 6.780062 27 C 4.887743 7.254503 6.588926 10.604587 7.422735 28 C 6.137823 8.539371 7.938888 11.952583 8.804187 29 C 6.574853 8.973951 8.562233 12.974743 9.576888 30 C 5.853876 8.177490 7.947013 12.754537 9.093688 31 C 4.505682 6.812032 6.585289 11.493625 7.752671 32 H 6.794391 8.027869 7.129958 8.996525 7.234746 33 H 5.689538 7.596705 7.198249 11.304673 8.074396 34 H 2.498508 4.254630 3.238593 7.131619 3.837383 35 H 2.120639 4.258129 4.328281 9.804375 5.703439 36 H 3.489110 1.079825 2.209507 6.601054 2.936010 37 H 4.817912 2.735741 2.724553 4.588809 2.160536 38 H 6.862120 5.069352 4.649798 2.672808 3.405716 39 H 6.185192 5.879154 4.636419 2.673508 3.405666 40 H 3.775451 4.026346 2.685156 4.598349 2.150295 41 H 4.926459 7.183794 6.342025 9.873601 6.990622 42 H 7.640130 10.040739 9.640467 14.000270 10.650487 43 H 6.487051 8.716778 8.629857 13.627499 9.850514 44 H 3.345115 5.071517 4.942251 9.817401 6.063234 45 H 2.569435 3.921415 3.503307 8.052722 4.427200 46 H 2.756639 4.792217 4.175574 8.556091 5.070413 47 H 2.695592 4.495218 4.396648 9.427625 5.582046 48 H 3.437608 5.711965 5.399992 10.231210 6.522175 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428475 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039688 9.088887 9.052725 7.960474 6.744986 27 C 8.742969 9.662087 9.429798 8.224167 7.130941 28 C 10.124832 11.048117 10.798526 9.574752 8.501756 29 C 10.856408 11.878734 11.758068 10.592775 9.439729 30 C 10.305037 11.424548 11.465036 10.395885 9.157486 31 C 8.941635 10.082128 10.177911 9.157461 7.889958 32 H 8.031654 8.485591 8.196448 7.411316 6.896193 33 H 9.086040 10.059236 10.123015 9.227898 8.162541 34 H 5.161023 6.046572 5.877842 4.761890 3.580797 35 H 6.797581 8.069327 8.395017 7.546217 6.170064 36 H 2.925187 4.245391 5.260723 5.278614 4.282386 37 H 1.084724 2.136002 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875114 3.408974 2.155312 1.084138 2.150646 40 H 3.397181 3.875420 3.392465 2.145666 1.083807 41 H 8.332232 9.136721 8.770690 7.509962 6.517923 42 H 11.935830 12.948628 12.801996 11.617416 10.484487 43 H 11.011475 12.183020 12.309377 11.289524 10.019159 44 H 7.008713 8.169532 8.490065 7.733648 6.498996 45 H 5.361568 6.453543 6.740635 6.028664 4.845882 46 H 6.427402 7.413020 7.282376 6.126782 4.895301 47 H 6.781926 7.935287 8.076619 7.110634 5.798418 48 H 7.826839 8.927750 8.917554 7.806741 6.524769 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540762 5.471667 6.257558 7.030350 7.084582 33 H 3.038484 3.522521 3.890530 3.874902 3.430504 34 H 3.200153 3.616440 5.002470 5.883954 5.639437 35 H 2.741852 4.021308 4.968897 5.020342 4.064571 36 H 7.287531 8.328397 9.606738 10.007795 9.164800 37 H 8.326306 9.168228 10.531889 11.147182 10.472139 38 H 10.062363 10.680508 12.066659 12.865761 12.364955 39 H 8.198427 8.280157 9.582973 10.695572 10.638802 40 H 5.936293 6.206568 7.557994 8.548075 8.358937 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166664 1.083613 44 H 2.743357 3.986072 4.912566 4.963868 4.030675 45 H 3.457080 4.471201 5.688121 6.112648 5.416166 46 H 3.348605 3.696533 4.803855 5.520243 5.293108 47 H 4.008417 4.732352 5.658984 5.992662 5.437896 48 H 2.668316 3.178570 3.940608 4.284070 3.914608 31 32 33 34 35 31 C 0.000000 32 H 6.387110 0.000000 33 H 2.975616 4.164453 0.000000 34 H 4.435081 4.943923 4.908547 0.000000 35 H 2.795154 7.125470 4.727477 3.521260 0.000000 36 H 7.803576 8.848351 8.522504 5.294931 5.201028 37 H 9.090457 8.495895 9.251830 5.689584 6.804105 38 H 11.009086 9.252730 10.899731 7.070245 8.938495 39 H 9.472707 7.448099 9.512856 5.041761 8.089532 40 H 7.147487 6.504987 7.575002 2.790733 5.628690 41 H 3.371744 5.127950 4.106736 3.184372 4.515702 42 H 3.388299 7.790163 4.636827 6.936790 6.027320 43 H 2.134360 7.878985 3.949432 6.557289 4.532510 44 H 2.796474 5.164341 2.700427 3.627732 2.583758 45 H 4.097986 4.600118 3.801252 2.521774 3.093852 46 H 4.290364 7.312744 6.170769 2.632685 3.062786 47 H 4.443584 8.541669 6.760772 3.904547 2.515625 48 H 3.114265 7.776418 5.645523 3.731947 2.484140 36 37 38 39 40 36 H 0.000000 37 H 2.306190 0.000000 38 H 4.709973 2.464870 0.000000 39 H 6.292943 4.959580 4.301173 0.000000 40 H 4.751891 4.297530 4.959421 2.479881 0.000000 41 H 8.260558 8.870264 10.178150 7.461177 5.546024 42 H 11.070009 12.230283 13.939935 11.681359 9.573553 43 H 9.652050 11.092707 13.090094 11.586824 9.265062 44 H 5.958004 7.006970 8.971801 8.262656 6.071640 45 H 4.827647 5.469898 7.274730 6.601328 4.537832 46 H 5.805265 6.863065 8.440565 6.354882 4.009991 47 H 5.388791 6.970721 8.869162 7.527205 5.132073 48 H 6.710804 8.106392 9.919703 8.072542 5.681622 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479965 5.961038 4.502698 0.000000 45 H 4.552115 7.167961 6.064814 1.778415 0.000000 46 H 3.525017 6.483679 6.129876 4.755635 4.375149 47 H 4.897470 6.913625 6.022620 4.918732 4.847409 48 H 3.518081 5.187047 4.626104 4.443806 4.750877 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361372 0.0722600 0.0650453 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9194788251 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1827. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 828 6. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1827. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 2831 2383. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 A.U. after 4 cycles NFock= 4 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 0.000000157 -0.000003430 -0.000001530 2 9 -0.000001017 -0.000001405 -0.000000318 3 9 0.000001372 0.000003417 0.000001090 4 8 0.000000544 0.000001002 0.000000271 5 7 -0.000002316 0.000000983 0.000001060 6 7 -0.000002210 0.000001521 0.000001530 7 7 -0.000003334 0.000002419 0.000002156 8 7 0.000000654 -0.000000924 -0.000000746 9 7 0.000001190 0.000001251 0.000000137 10 6 -0.000002938 0.000002544 0.000002056 11 6 -0.000002837 0.000001431 0.000001432 12 6 -0.000001643 -0.000000354 0.000000333 13 6 -0.000000119 -0.000000009 -0.000000033 14 6 0.000000746 -0.000001137 -0.000000692 15 6 0.000002124 -0.000000917 -0.000001084 16 6 0.000000387 -0.000001742 -0.000001077 17 6 0.000000075 -0.000003140 -0.000001438 18 6 0.000000332 -0.000001804 -0.000000664 19 6 0.000001190 0.000000632 0.000000075 20 6 0.000000603 -0.000001144 -0.000000701 21 6 0.000000075 -0.000001787 -0.000000823 22 6 0.000000164 -0.000001158 -0.000000622 23 6 0.000000879 0.000000105 -0.000000270 24 6 0.000001435 0.000000759 -0.000000156 25 6 0.000001249 0.000000121 -0.000000330 26 6 0.000000114 0.000000524 0.000000162 27 6 0.000000638 0.000001759 0.000000634 28 6 0.000000712 0.000002228 0.000000814 29 6 0.000000331 0.000001490 0.000000534 30 6 -0.000000363 0.000000252 0.000000267 31 6 -0.000000395 -0.000000238 0.000000051 32 1 -0.000003191 0.000003298 0.000002484 33 1 -0.000002814 0.000000994 0.000001373 34 1 0.000000560 0.000000632 0.000000116 35 1 0.000000206 -0.000001925 -0.000000914 36 1 -0.000000069 -0.000003837 -0.000001724 37 1 -0.000000503 -0.000002734 -0.000001068 38 1 -0.000000186 -0.000001662 -0.000000681 39 1 0.000001989 0.000001698 0.000000144 40 1 0.000001698 0.000000609 -0.000000284 41 1 0.000001058 0.000002390 0.000000719 42 1 0.000000345 0.000001886 0.000000733 43 1 -0.000000758 -0.000000371 0.000000056 44 1 -0.000002079 -0.000000995 0.000000198 45 1 -0.000001671 -0.000000662 0.000000250 46 1 0.000002636 -0.000000161 -0.000000897 47 1 0.000002665 -0.000001794 -0.000001637 48 1 0.000002314 -0.000000614 -0.000000991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003837 RMS 0.000001444 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 0.000000053 Search for a local minimum. Step number 63 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 63 DE= 5.78D-11 DEPred=-2.76D-12 R=-2.10D+01 Trust test=-2.10D+01 RLast= 4.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 ITU= -1 1 0 Eigenvalues --- 0.00160 0.00256 0.00288 0.00327 0.00684 Eigenvalues --- 0.00857 0.00998 0.01278 0.01411 0.01641 Eigenvalues --- 0.01704 0.01813 0.01893 0.02093 0.02101 Eigenvalues --- 0.02151 0.02160 0.02191 0.02197 0.02205 Eigenvalues --- 0.02206 0.02212 0.02223 0.02233 0.02240 Eigenvalues --- 0.02265 0.02273 0.02275 0.02296 0.02438 Eigenvalues --- 0.02489 0.02499 0.02974 0.03768 0.04569 Eigenvalues --- 0.04809 0.05139 0.05421 0.05551 0.05595 Eigenvalues --- 0.05666 0.06003 0.06653 0.06866 0.07322 Eigenvalues --- 0.07854 0.08400 0.08654 0.09495 0.12665 Eigenvalues --- 0.14886 0.15483 0.15949 0.15956 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16014 Eigenvalues --- 0.16033 0.16048 0.16214 0.17199 0.17470 Eigenvalues --- 0.18894 0.19787 0.21622 0.22016 0.22033 Eigenvalues --- 0.22754 0.22949 0.23327 0.23676 0.24136 Eigenvalues --- 0.24632 0.24668 0.24867 0.24948 0.24988 Eigenvalues --- 0.25095 0.25446 0.25941 0.26146 0.27316 Eigenvalues --- 0.28828 0.29408 0.29657 0.30654 0.31358 Eigenvalues --- 0.33237 0.34212 0.34290 0.34572 0.34606 Eigenvalues --- 0.34718 0.34913 0.35006 0.35411 0.35448 Eigenvalues --- 0.35494 0.35514 0.35547 0.35587 0.35632 Eigenvalues --- 0.35724 0.35818 0.36099 0.36297 0.37607 Eigenvalues --- 0.38574 0.39472 0.40305 0.42325 0.42567 Eigenvalues --- 0.43105 0.43693 0.45832 0.46126 0.46577 Eigenvalues --- 0.46920 0.47039 0.47245 0.47444 0.47739 Eigenvalues --- 0.48052 0.49279 0.50412 0.51922 0.52574 Eigenvalues --- 0.53040 0.53682 0.54162 0.56377 0.60121 Eigenvalues --- 0.64966 0.68128 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-6.38728896D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60072889D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006530 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 -0.00000 0.00000 0.00000 0.00000 3.27812 R2 3.24509 -0.00000 0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 0.00000 0.00000 0.00000 0.00000 2.65472 R6 1.84069 0.00000 0.00000 0.00000 0.00000 1.84069 R7 2.54744 0.00000 0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 -0.00000 0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 -0.00000 0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R12 2.49454 -0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 0.00000 0.00000 -0.00000 -0.00000 2.45928 R14 2.61010 0.00000 0.00000 0.00000 0.00000 2.61010 R15 2.18792 -0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 R17 2.04379 -0.00000 0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 -0.00000 0.00000 0.00000 0.00000 2.92940 R19 2.06227 0.00000 0.00000 -0.00000 -0.00000 2.06227 R20 2.06263 0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.94809 -0.00000 0.00000 -0.00000 -0.00000 2.94809 R22 2.87996 -0.00000 0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 -0.00000 0.00000 0.00000 0.00000 2.89993 R24 2.84705 -0.00000 0.00000 0.00000 0.00000 2.84705 R25 2.06562 -0.00000 0.00000 0.00000 0.00000 2.06562 R26 2.06343 0.00000 0.00000 0.00000 0.00000 2.06343 R27 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R28 2.06416 -0.00000 0.00000 -0.00000 -0.00000 2.06416 R29 2.58320 -0.00000 0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 -0.00000 0.00000 0.00000 0.00000 2.78605 R32 2.71805 0.00000 0.00000 0.00000 0.00000 2.71805 R33 2.64731 -0.00000 0.00000 0.00000 0.00000 2.64731 R34 2.64612 0.00000 0.00000 -0.00000 -0.00000 2.64612 R35 2.61895 -0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04983 0.00000 0.00000 -0.00000 -0.00000 2.04983 R37 2.64540 0.00000 0.00000 0.00000 0.00000 2.64540 R38 2.04852 0.00000 0.00000 -0.00000 -0.00000 2.04852 R39 2.64358 0.00000 0.00000 -0.00000 -0.00000 2.64358 R40 2.62105 0.00000 0.00000 0.00000 0.00000 2.62105 R41 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63477 -0.00000 0.00000 0.00000 0.00000 2.63477 R44 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R45 2.62003 0.00000 0.00000 -0.00000 -0.00000 2.62003 R46 2.04525 -0.00000 0.00000 0.00000 0.00000 2.04525 R47 2.61831 -0.00000 0.00000 0.00000 0.00000 2.61831 R48 2.62919 0.00000 0.00000 -0.00000 -0.00000 2.62919 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61669 -0.00000 0.00000 0.00000 0.00000 2.61670 R51 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 A1 1.56220 0.00000 0.00000 -0.00000 -0.00000 1.56220 A2 1.87019 0.00000 0.00000 -0.00000 -0.00000 1.87019 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11010 0.00000 0.00000 -0.00000 -0.00000 2.11010 A5 2.25696 -0.00000 0.00000 0.00000 0.00000 2.25696 A6 1.79034 -0.00000 0.00000 -0.00000 -0.00000 1.79034 A7 1.78701 0.00000 0.00000 -0.00000 -0.00000 1.78701 A8 1.95473 0.00000 0.00000 0.00000 0.00000 1.95474 A9 2.00678 -0.00000 0.00000 0.00000 0.00000 2.00678 A10 2.12408 -0.00000 0.00000 0.00000 0.00000 2.12408 A11 2.15231 0.00000 0.00000 -0.00000 -0.00000 2.15231 A12 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A13 2.14307 0.00000 0.00000 -0.00000 -0.00000 2.14307 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94488 -0.00000 0.00000 -0.00000 -0.00000 1.94488 A16 1.90357 0.00000 0.00000 -0.00000 -0.00000 1.90357 A17 1.85871 0.00000 0.00000 -0.00000 -0.00000 1.85871 A18 1.93203 0.00000 0.00000 0.00000 0.00000 1.93203 A19 1.91832 0.00000 0.00000 0.00000 0.00000 1.91832 A20 1.90455 -0.00000 0.00000 0.00000 0.00000 1.90455 A21 1.91323 -0.00000 0.00000 0.00000 0.00000 1.91323 A22 1.93146 -0.00000 0.00000 0.00000 0.00000 1.93146 A23 1.86668 0.00000 0.00000 -0.00000 -0.00000 1.86668 A24 1.92012 0.00000 0.00000 -0.00000 -0.00000 1.92012 A25 1.90626 -0.00000 0.00000 -0.00000 -0.00000 1.90626 A26 1.92525 -0.00000 0.00000 0.00000 0.00000 1.92525 A27 1.93770 -0.00000 0.00000 0.00000 0.00000 1.93770 A28 1.92766 0.00000 0.00000 0.00000 0.00000 1.92767 A29 1.88702 0.00000 0.00000 -0.00000 -0.00000 1.88702 A30 1.91087 -0.00000 0.00000 -0.00000 -0.00000 1.91087 A31 1.91011 0.00000 0.00000 -0.00000 -0.00000 1.91011 A32 1.88964 -0.00000 0.00000 -0.00000 -0.00000 1.88964 A33 1.91705 -0.00000 0.00000 0.00000 0.00000 1.91705 A34 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A35 1.92856 0.00000 0.00000 -0.00000 -0.00000 1.92856 A36 1.90015 0.00000 0.00000 0.00000 0.00000 1.90015 A37 1.89871 -0.00000 0.00000 0.00000 0.00000 1.89871 A38 1.89408 -0.00000 0.00000 -0.00000 -0.00000 1.89408 A39 1.98777 -0.00000 0.00000 -0.00000 -0.00000 1.98777 A40 2.13580 -0.00000 0.00000 -0.00001 -0.00001 2.13580 A41 2.15943 0.00000 0.00000 0.00001 0.00001 2.15944 A42 1.92602 -0.00000 0.00000 0.00000 0.00000 1.92602 A43 2.11004 0.00000 0.00000 -0.00000 -0.00000 2.11003 A44 2.24687 0.00000 0.00000 0.00000 0.00000 2.24687 A45 1.99397 -0.00000 0.00000 -0.00000 -0.00000 1.99397 A46 2.08477 -0.00000 0.00000 0.00000 0.00000 2.08477 A47 2.20435 0.00000 0.00000 0.00000 0.00000 2.20436 A48 2.11088 -0.00000 0.00000 -0.00000 -0.00000 2.11087 A49 2.09071 0.00000 0.00000 0.00000 0.00000 2.09072 A50 2.08160 0.00000 0.00000 -0.00000 -0.00000 2.08159 A51 2.10532 0.00000 0.00000 0.00000 0.00000 2.10532 A52 2.09789 -0.00000 0.00000 0.00000 0.00000 2.09789 A53 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A54 2.08665 0.00000 0.00000 -0.00000 -0.00000 2.08665 A55 2.10323 -0.00000 0.00000 -0.00000 -0.00000 2.10323 A56 2.09327 -0.00000 0.00000 0.00000 0.00000 2.09327 A57 2.09026 0.00000 0.00000 -0.00000 -0.00000 2.09026 A58 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A59 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A60 2.08711 0.00000 0.00000 -0.00000 -0.00000 2.08711 A61 2.09303 -0.00000 0.00000 0.00000 0.00000 2.09303 A62 2.10304 0.00000 0.00000 -0.00000 -0.00000 2.10304 A63 2.10460 -0.00000 0.00000 0.00000 0.00000 2.10460 A64 2.08331 0.00000 0.00000 0.00000 0.00000 2.08331 A65 2.09525 -0.00000 0.00000 -0.00000 -0.00000 2.09525 A66 2.10619 -0.00000 0.00000 -0.00000 -0.00000 2.10619 A67 2.12969 -0.00000 0.00000 0.00000 0.00000 2.12969 A68 2.04686 0.00000 0.00000 -0.00000 -0.00000 2.04686 A69 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A70 2.09456 0.00000 0.00000 0.00000 0.00000 2.09456 A71 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A72 2.06855 0.00000 0.00000 -0.00000 -0.00000 2.06855 A73 2.07361 -0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.14102 0.00000 0.00000 -0.00000 -0.00000 2.14102 A75 2.06273 -0.00000 0.00000 0.00000 0.00000 2.06273 A76 2.09680 0.00000 0.00000 0.00000 0.00000 2.09680 A77 2.12366 0.00000 0.00000 -0.00000 -0.00000 2.12366 A78 2.07872 -0.00000 0.00000 -0.00000 -0.00000 2.07872 A79 2.12408 -0.00000 0.00000 -0.00000 -0.00000 2.12408 A80 2.08038 0.00000 0.00000 0.00000 0.00000 2.08038 A81 2.07886 0.00000 0.00000 -0.00000 -0.00000 2.07886 A82 2.05521 -0.00000 0.00000 0.00000 0.00000 2.05521 A83 2.14905 0.00000 0.00000 0.00000 0.00000 2.14905 A84 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 A85 3.14239 -0.00000 0.00000 -0.00000 -0.00000 3.14239 D1 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D2 3.12119 -0.00000 0.00000 -0.00001 -0.00001 3.12118 D3 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D4 -3.11190 0.00000 0.00000 -0.00000 -0.00000 -3.11191 D5 1.22211 0.00000 0.00000 -0.00002 -0.00002 1.22208 D6 -0.89881 -0.00000 0.00000 -0.00002 -0.00002 -0.89884 D7 -2.99641 0.00000 0.00000 -0.00003 -0.00003 -2.99643 D8 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00661 D9 3.08373 -0.00000 0.00000 0.00000 0.00000 3.08373 D10 -0.00806 0.00000 0.00000 0.00000 0.00000 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D120 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D121 3.13044 -0.00000 0.00000 0.00000 0.00000 3.13044 D122 0.00140 0.00000 0.00000 -0.00000 -0.00000 0.00140 D123 -0.01003 -0.00000 0.00000 0.00000 0.00000 -0.01003 D124 -3.13907 0.00000 0.00000 -0.00000 -0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000371 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-3.846244D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963060 7.943633 6.660934 2 9 0 -2.017627 10.800382 2.891134 3 9 0 2.343922 9.541029 -0.062678 4 8 0 1.107463 8.410663 4.434436 5 7 0 1.136161 11.165366 5.059626 6 7 0 2.178859 10.894579 5.869986 7 7 0 2.712430 12.542367 4.419267 8 7 0 -0.481841 7.355703 6.489847 9 7 0 3.710803 4.230046 12.044755 10 6 0 3.096940 11.744507 5.450732 11 6 0 1.473358 12.143677 4.199503 12 6 0 -0.086389 10.390973 5.135926 13 6 0 -0.045357 9.171865 4.179307 14 6 0 -1.329330 8.305119 4.363566 15 6 0 -1.300557 7.076327 3.444781 16 6 0 -1.461619 7.858343 5.796297 17 6 0 -2.194850 7.254253 8.033332 18 6 0 -0.875562 7.013301 7.768703 19 6 0 2.937367 4.702997 11.324607 20 6 0 0.107871 6.426486 8.697201 21 6 0 -0.142409 6.376762 10.074660 22 6 0 0.779874 5.809643 10.939792 23 6 0 1.975707 5.289853 10.430404 24 6 0 2.242094 5.342158 9.058075 25 6 0 1.310305 5.908354 8.200777 26 6 0 0.057525 9.665800 2.741238 27 6 0 1.171728 9.358326 1.961513 28 6 0 1.260264 9.850200 0.668262 29 6 0 0.278753 10.647979 0.102636 30 6 0 -0.837668 10.960980 0.871640 31 6 0 -0.925920 10.468056 2.162616 32 1 0 4.074888 11.795157 5.907735 33 1 0 0.791969 12.527156 3.452274 34 1 0 0.984172 7.984360 5.301524 35 1 0 -2.195672 8.924087 4.116278 36 1 0 -2.751506 7.048847 8.935532 37 1 0 -1.056110 6.799172 10.478821 38 1 0 0.585217 5.774221 12.005614 39 1 0 3.171171 4.938499 8.671773 40 1 0 1.505894 5.946651 7.135452 41 1 0 1.964084 8.743461 2.368306 42 1 0 0.391090 11.011752 -0.911543 43 1 0 -1.638644 11.581012 0.486654 44 1 0 -0.933306 11.037685 4.900449 45 1 0 -0.173297 10.049979 6.169142 46 1 0 -0.411236 6.478188 3.653649 47 1 0 -2.187172 6.460183 3.608852 48 1 0 -1.280137 7.382871 2.396571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823511 0.000000 3 F 8.713363 5.416095 0.000000 4 O 4.663107 4.225958 4.799020 0.000000 5 N 5.454115 3.844730 5.507736 2.824903 0.000000 6 N 5.981055 5.147128 6.087351 3.062439 1.348046 7 N 7.640983 5.267175 5.406631 4.432508 2.188793 8 N 2.555657 5.212983 7.462987 2.804201 4.379155 9 N 9.344341 12.640135 13.291533 9.064872 10.174453 10 C 7.254987 5.796698 5.984985 4.013152 2.081591 11 C 6.586412 3.962732 5.069305 3.758253 1.345587 12 C 4.073127 2.989379 5.801233 2.416402 1.449184 13 C 4.022439 2.863792 4.882558 1.404818 2.478910 14 C 2.842120 2.977943 5.883188 2.440107 3.839812 15 C 3.722873 3.832663 5.626655 2.925480 5.026486 16 C 1.734704 4.171895 7.186179 2.959713 4.269373 17 C 1.717227 6.248891 9.559037 5.019423 5.935939 18 C 2.539748 6.279886 8.836572 4.123389 5.350305 19 C 8.189420 11.526211 12.386646 8.035533 9.179137 20 C 3.984813 7.573581 9.562207 4.807006 6.061875 21 C 4.697306 8.642216 10.906881 6.124627 7.050960 22 C 6.072240 9.874937 11.722792 7.013721 7.961599 23 C 6.755951 10.156438 11.327527 6.815052 8.004483 24 C 6.293456 9.271925 10.041366 5.664022 7.149856 25 C 4.977461 7.949803 9.085669 4.526369 6.126445 26 C 5.239638 2.369810 3.620101 2.354710 2.964300 27 C 6.417351 3.621560 2.346224 2.649065 3.586776 28 C 7.575196 4.072907 1.343195 4.034809 4.585754 29 C 7.799623 3.615564 2.348955 4.945385 5.057132 30 C 6.865683 2.344451 3.607177 4.793868 4.634329 31 C 5.545947 1.353885 4.062410 3.678135 3.623684 32 H 8.058180 6.870822 6.612350 4.736140 3.122826 33 H 6.738281 3.345214 4.866252 4.243783 2.134600 34 H 4.174960 4.769775 5.748635 0.974052 3.193809 35 H 2.832922 2.247924 6.200985 3.357906 4.124846 36 H 2.453404 7.151737 10.636829 6.083259 6.861656 37 H 4.418428 8.631755 11.410574 6.619104 7.296395 38 H 6.772165 10.728972 12.764230 8.034072 8.809923 39 H 7.120611 9.731448 9.907485 5.854045 7.480826 40 H 4.917789 7.347662 8.089186 3.677716 5.628566 41 H 6.583550 4.512016 2.586518 2.261293 3.714065 42 H 8.832106 4.506323 2.587885 5.988184 6.019434 43 H 7.287410 2.556274 4.508229 5.759965 5.365107 44 H 4.097849 2.295520 6.132930 3.359040 2.079503 45 H 3.530061 3.835361 6.740253 2.708673 2.046899 46 H 4.207505 4.673680 5.548241 2.578863 5.132334 47 H 3.481068 4.402407 6.595647 3.916705 5.940373 48 H 4.618601 3.530986 4.882556 3.303011 5.218967 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470704 6.433673 0.000000 9 N 9.213611 11.324288 7.629220 0.000000 10 C 1.319479 1.359539 5.757520 10.016242 0.000000 11 C 2.201929 1.320056 5.656251 11.365725 2.088283 12 C 2.433888 3.602150 3.346991 10.005379 3.473433 13 C 3.282267 4.361566 2.971121 10.019760 4.255472 14 C 4.613241 5.856039 2.478043 10.050365 5.709920 15 C 5.706751 6.850641 3.165561 10.352517 6.719652 16 C 4.741016 6.423315 1.301393 8.886041 6.000178 17 C 6.087805 8.068891 2.308038 7.753327 7.405082 18 C 5.291401 7.393441 1.381205 6.860458 6.598338 19 C 8.286369 10.449404 6.488662 1.157800 9.171191 20 C 5.678556 7.904964 2.466499 5.386241 6.910532 21 C 6.593803 8.840150 3.731545 4.830829 7.790172 22 C 7.315509 9.569827 4.876909 3.508050 8.409589 23 C 7.228530 9.448571 5.082841 2.596128 8.229026 24 C 6.402913 8.578040 4.250880 3.509154 7.398227 25 C 5.572200 7.763755 2.869475 4.832730 6.694438 26 C 3.974798 4.258983 4.436162 11.377579 4.571698 27 C 4.318628 4.307254 5.220211 11.593876 4.644885 28 C 5.384466 4.840102 6.568737 12.923462 5.462032 29 C 6.077297 5.305166 7.225929 13.985101 6.143832 30 C 5.838434 5.262095 6.684975 13.814217 6.087950 31 C 4.854500 4.757397 5.348727 12.572536 5.350181 32 H 2.099379 2.151779 6.388379 9.748152 1.080648 33 H 3.230186 2.150227 6.131343 12.296030 3.149486 34 H 3.196842 4.953855 1.989099 8.185387 4.315641 35 H 5.108312 6.105180 3.321276 10.944460 6.143881 36 H 6.963887 8.968277 3.350659 7.705475 8.270270 37 H 6.962668 9.159933 4.068344 5.637022 8.184488 38 H 8.148846 10.386794 5.836385 3.486445 9.215180 39 H 6.656544 8.724280 4.893687 3.488570 7.530097 40 H 5.151338 7.234422 2.520580 5.648860 6.243785 41 H 4.115240 4.381569 4.989541 10.819224 4.448707 42 H 7.014199 6.012398 8.301161 14.995923 6.952489 43 H 6.635117 5.943189 7.431673 14.705203 6.862547 44 H 3.262829 3.973285 4.035715 10.906549 4.128594 45 H 2.517039 4.195412 2.730782 9.136777 3.752598 46 H 5.579001 6.864235 2.969686 9.615405 6.578064 47 H 6.621089 7.852123 3.465580 10.532051 7.696651 48 H 6.030037 6.830247 4.170482 11.310935 6.892791 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337450 1.550170 0.000000 14 C 4.755682 2.547985 1.560060 0.000000 15 C 5.825998 3.914212 2.550752 1.534577 0.000000 16 C 5.433961 2.956613 2.519086 1.506594 2.483369 17 C 7.215294 4.762308 4.811555 3.914157 4.678271 18 C 6.676628 4.354649 4.269941 3.670103 4.345215 19 C 10.405487 8.932857 8.939952 8.923905 9.256584 20 C 7.401360 5.332690 5.288852 4.937125 5.476667 21 C 8.389606 6.364599 6.525121 6.143609 6.766535 22 C 9.275365 7.444720 7.595374 7.343221 7.880855 23 C 9.276389 7.635782 7.630920 7.538012 7.919869 24 C 8.393887 6.804088 6.610709 6.600956 6.860524 25 C 7.410535 5.606954 5.353554 5.237971 5.549798 26 C 3.204839 2.506215 1.524007 2.531159 3.007446 27 C 3.585772 3.567368 2.536666 3.624141 3.676928 28 C 4.216054 4.697439 3.806865 4.769544 4.686282 29 C 4.522003 5.053057 4.347782 5.121567 5.140122 30 C 4.220698 4.367318 3.843092 4.414621 4.682505 31 C 3.565551 3.090522 2.553927 3.112109 3.645289 32 H 3.131690 4.459109 5.181269 6.615920 7.564979 33 H 1.081526 2.858229 3.533790 4.812064 5.838687 34 H 4.330551 2.639187 1.931184 2.516931 3.080910 35 H 4.882056 2.764148 2.165461 1.093078 2.160175 36 H 8.138596 5.719236 5.869593 4.950119 5.679292 37 H 8.625067 6.510601 6.806994 6.303877 7.043741 38 H 10.114056 8.304099 8.555273 8.274771 8.862251 39 H 8.648605 7.269346 6.960582 7.081617 7.203340 40 H 6.857404 5.126936 4.641894 4.613483 4.772147 41 H 3.893015 3.818174 2.738815 3.875537 3.820473 42 H 5.345592 6.097970 5.430693 6.173531 6.109566 43 H 4.877130 5.043949 4.688095 5.085037 5.399723 44 H 2.739814 1.091308 2.188557 2.812826 4.236296 45 H 3.312782 1.091497 2.178737 2.764245 4.187537 46 H 5.995617 4.196732 2.768769 2.164384 1.091919 47 H 6.786049 4.711301 3.502286 2.170086 1.092080 48 H 5.787709 4.240020 2.811285 2.173023 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737538 6.609164 5.702665 0.000000 20 C 3.595658 2.535438 1.474314 4.228442 0.000000 21 C 4.715908 3.024818 2.502026 3.721408 1.400895 22 C 5.973023 4.402657 3.774264 2.455101 2.421012 23 C 6.315639 5.195995 4.264348 1.438328 2.790114 24 C 5.539663 4.938894 3.764967 2.455422 2.420930 25 C 4.155423 3.758403 2.487088 3.722705 1.400266 26 C 3.861098 6.236586 5.760364 10.324588 6.780058 27 C 4.887743 7.254513 6.588929 10.604580 7.422734 28 C 6.137824 8.539380 7.938892 11.952576 8.804187 29 C 6.574856 8.973964 8.562237 12.974732 9.576886 30 C 5.853881 8.177506 7.947017 12.754520 9.093685 31 C 4.505687 6.812050 6.585293 11.493606 7.752666 32 H 6.794397 8.027925 7.129957 8.996398 7.234706 33 H 5.689544 7.596755 7.198250 11.304593 8.074369 34 H 2.498514 4.254646 3.238600 7.131608 3.837382 35 H 2.120638 4.258128 4.328279 9.804371 5.703435 36 H 3.489110 1.079825 2.209507 6.601058 2.936012 37 H 4.817916 2.735734 2.724553 4.588808 2.160536 38 H 6.862122 5.069348 4.649797 2.672808 3.405717 39 H 6.185192 5.879159 4.636420 2.673509 3.405666 40 H 3.775452 4.026353 2.685159 4.598348 2.150295 41 H 4.926459 7.183801 6.342028 9.873599 6.990623 42 H 7.640133 10.040751 9.640471 14.000260 10.650486 43 H 6.487057 8.716798 8.629862 13.627479 9.850510 44 H 3.345126 5.071568 4.942254 9.817341 6.063212 45 H 2.569446 3.921474 3.503310 8.052656 4.427171 46 H 2.756642 4.792200 4.175597 8.556169 5.070460 47 H 2.695588 4.495179 4.396660 9.427697 5.582084 48 H 3.437607 5.711945 5.400005 10.231270 6.522206 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791004 2.428474 1.398923 0.000000 25 C 2.416862 2.791649 2.407601 1.387000 0.000000 26 C 8.039703 9.088895 9.052713 7.960443 6.744955 27 C 8.742988 9.662101 9.429792 8.224141 7.130914 28 C 10.124850 11.048132 10.798521 9.574727 8.501732 29 C 10.856423 11.878744 11.758059 10.592749 9.439705 30 C 10.305049 11.424553 11.465023 10.395856 9.157460 31 C 8.941645 10.082131 10.177895 9.157429 7.889929 32 H 8.031678 8.485581 8.196345 7.411138 6.896043 33 H 9.086055 10.059227 10.122949 9.227787 8.162444 34 H 5.161045 6.046585 5.877833 4.761856 3.580758 35 H 6.797578 8.069323 8.395013 7.546213 6.170060 36 H 2.925183 4.245389 5.260726 5.278621 4.282393 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408798 3.875633 39 H 3.875114 3.408974 2.155312 1.084138 2.150646 40 H 3.397181 3.875420 3.392465 2.145666 1.083807 41 H 8.332255 9.136740 8.770688 7.509938 6.517897 42 H 11.935846 12.948638 12.801989 11.617392 10.484465 43 H 11.011485 12.183022 12.309362 11.289495 10.019134 44 H 7.008721 8.169521 8.490014 7.733566 6.498922 45 H 5.361580 6.453533 6.740577 6.028567 4.845789 46 H 6.427436 7.413068 7.282448 6.126870 4.895384 47 H 6.781939 7.935317 8.076683 7.110725 5.798503 48 H 7.826859 8.927783 8.917607 7.806808 6.524829 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791772 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384696 32 H 5.540764 5.471668 6.257559 7.030351 7.084583 33 H 3.038476 3.522509 3.890516 3.874890 3.430496 34 H 3.200153 3.616440 5.002470 5.883954 5.639437 35 H 2.741855 4.021313 4.968904 5.020350 4.064578 36 H 7.287549 8.328409 9.606749 10.007810 9.164820 37 H 8.326339 9.168264 10.531925 11.147214 10.472168 38 H 10.062381 10.680533 12.066684 12.865781 12.364969 39 H 8.198379 8.280111 9.582931 10.695529 10.638757 40 H 5.936241 6.206517 7.557948 8.548033 8.358895 41 H 2.150525 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166140 43 H 3.410011 3.874755 3.381178 2.166664 1.083612 44 H 2.743356 3.986070 4.912563 4.963866 4.030674 45 H 3.457079 4.471199 5.688119 6.112646 5.416165 46 H 3.348597 3.696525 4.803844 5.520230 5.293095 47 H 4.008416 4.732353 5.658984 5.992659 5.437892 48 H 2.668314 3.178575 3.940610 4.284064 3.914596 31 32 33 34 35 31 C 0.000000 32 H 6.387112 0.000000 33 H 2.975610 4.164453 0.000000 34 H 4.435081 4.943905 4.908530 0.000000 35 H 2.795159 7.125467 4.727474 3.521264 0.000000 36 H 7.803599 8.848427 8.522570 5.294949 5.201027 37 H 9.090486 8.495989 9.251895 5.689624 6.804103 38 H 11.009098 9.252761 10.899747 7.070269 8.938491 39 H 9.472660 7.447843 9.512701 5.041707 8.089527 40 H 7.147442 6.504771 7.574862 2.790653 5.628688 41 H 3.371744 5.127953 4.106725 3.184373 4.515706 42 H 3.388299 7.790164 4.636815 6.936790 6.027327 43 H 2.134360 7.878986 3.949427 6.557289 4.532517 44 H 2.796473 5.164339 2.700428 3.627723 2.583755 45 H 4.097985 4.600115 3.801252 2.521761 3.093846 46 H 4.290353 7.312754 6.170759 2.632719 3.062786 47 H 4.443580 8.541674 6.760766 3.904571 2.515626 48 H 3.114253 7.776427 5.645511 3.731974 2.484138 36 37 38 39 40 36 H 0.000000 37 H 2.306175 0.000000 38 H 4.709968 2.464868 0.000000 39 H 6.292951 4.959580 4.301173 0.000000 40 H 4.751902 4.297531 4.959421 2.479879 0.000000 41 H 8.260566 8.870304 10.178181 7.461132 5.545969 42 H 11.070023 12.230315 13.939956 11.681319 9.573514 43 H 9.652073 11.092734 13.090104 11.586780 9.265024 44 H 5.958067 7.007018 8.971808 8.262547 6.071537 45 H 4.827718 5.469958 7.274741 6.601201 4.537702 46 H 5.805239 6.863080 8.440605 6.354986 4.010096 47 H 5.388740 6.970702 8.869177 7.527319 5.132189 48 H 6.710775 8.106396 9.919728 8.072624 5.681698 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529591 0.000000 44 H 4.479964 5.961036 4.502698 0.000000 45 H 4.552114 7.167959 6.064814 1.778415 0.000000 46 H 3.525012 6.483665 6.129862 4.755637 4.375158 47 H 4.897472 6.913623 6.022615 4.918732 4.847413 48 H 3.518092 5.187041 4.626089 4.443800 4.750878 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775862 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361365 0.0722605 0.0650451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9197702862 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000041 -0.000030 0.000030 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2786. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3587 3342. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 764. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2215 1140. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000229 -0.000003464 -0.000001553 2 9 -0.000001074 -0.000001361 -0.000000217 3 9 0.000001221 0.000003475 0.000001162 4 8 0.000000484 0.000000877 0.000000598 5 7 -0.000002869 0.000000968 0.000001214 6 7 -0.000002165 0.000001756 0.000001545 7 7 -0.000003525 0.000002565 0.000002524 8 7 0.000000764 -0.000001171 -0.000000812 9 7 0.000001081 0.000001236 -0.000000009 10 6 -0.000002575 0.000002362 0.000001764 11 6 -0.000002800 0.000001094 0.000001336 12 6 -0.000001140 -0.000000417 0.000000171 13 6 -0.000000264 0.000000087 0.000000370 14 6 0.000001167 -0.000001051 -0.000000651 15 6 0.000002037 -0.000000934 -0.000001009 16 6 0.000000088 -0.000001718 -0.000000745 17 6 -0.000000041 -0.000002948 -0.000001182 18 6 0.000000416 -0.000001737 -0.000001218 19 6 0.000001231 0.000000715 0.000000181 20 6 0.000000521 -0.000001122 -0.000000541 21 6 0.000000092 -0.000001763 -0.000000834 22 6 0.000000190 -0.000001132 -0.000000745 23 6 0.000000941 0.000000016 -0.000000118 24 6 0.000001145 0.000000894 -0.000000335 25 6 0.000001544 -0.000000063 -0.000000367 26 6 0.000000142 0.000000497 -0.000000086 27 6 0.000000762 0.000001650 0.000000641 28 6 0.000000751 0.000002225 0.000000629 29 6 0.000000366 0.000001549 0.000000487 30 6 -0.000000273 0.000000179 0.000000333 31 6 -0.000000473 -0.000000244 -0.000000140 32 1 -0.000003160 0.000003325 0.000002540 33 1 -0.000002756 0.000001128 0.000001304 34 1 0.000000494 0.000000747 -0.000000114 35 1 0.000000161 -0.000001930 -0.000001011 36 1 -0.000000034 -0.000003901 -0.000001664 37 1 -0.000000519 -0.000002651 -0.000001061 38 1 -0.000000169 -0.000001652 -0.000000645 39 1 0.000002020 0.000001641 0.000000156 40 1 0.000001647 0.000000602 -0.000000275 41 1 0.000001013 0.000002461 0.000000764 42 1 0.000000374 0.000001862 0.000000771 43 1 -0.000000820 -0.000000382 0.000000103 44 1 -0.000002163 -0.000001004 0.000000114 45 1 -0.000001785 -0.000000692 0.000000259 46 1 0.000002660 -0.000000113 -0.000000916 47 1 0.000002688 -0.000001804 -0.000001638 48 1 0.000002379 -0.000000656 -0.000001078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003901 RMS 0.000001449 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 0.000000091 Search for a local minimum. Step number 64 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 64 DE= -3.59D-11 DEPred=-3.85D-11 R= 9.34D-01 Trust test= 9.34D-01 RLast= 1.87D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00155 0.00269 0.00297 0.00345 0.00692 Eigenvalues --- 0.00853 0.01002 0.01279 0.01381 0.01637 Eigenvalues --- 0.01705 0.01811 0.01891 0.02094 0.02102 Eigenvalues --- 0.02151 0.02160 0.02193 0.02196 0.02203 Eigenvalues --- 0.02208 0.02212 0.02223 0.02233 0.02241 Eigenvalues --- 0.02265 0.02273 0.02274 0.02295 0.02439 Eigenvalues --- 0.02490 0.02506 0.02976 0.03721 0.04567 Eigenvalues --- 0.04805 0.05149 0.05412 0.05561 0.05591 Eigenvalues --- 0.05665 0.05991 0.06670 0.06875 0.07349 Eigenvalues --- 0.07852 0.08449 0.08651 0.09482 0.12638 Eigenvalues --- 0.15048 0.15535 0.15939 0.15955 0.15986 Eigenvalues --- 0.16000 0.16002 0.16004 0.16009 0.16012 Eigenvalues --- 0.16026 0.16051 0.16197 0.17156 0.17552 Eigenvalues --- 0.18895 0.19612 0.21655 0.22016 0.22039 Eigenvalues --- 0.22878 0.22955 0.23354 0.23667 0.24120 Eigenvalues --- 0.24622 0.24698 0.24892 0.24935 0.24987 Eigenvalues --- 0.25131 0.25477 0.25947 0.25989 0.27588 Eigenvalues --- 0.28776 0.29457 0.29603 0.30664 0.31352 Eigenvalues --- 0.33223 0.34256 0.34401 0.34591 0.34611 Eigenvalues --- 0.34695 0.34907 0.34970 0.35417 0.35444 Eigenvalues --- 0.35492 0.35516 0.35547 0.35587 0.35625 Eigenvalues --- 0.35719 0.35813 0.36094 0.36332 0.37757 Eigenvalues --- 0.38633 0.39461 0.40236 0.42288 0.42558 Eigenvalues --- 0.43145 0.43774 0.45834 0.46100 0.46636 Eigenvalues --- 0.46903 0.46936 0.47069 0.47435 0.47722 Eigenvalues --- 0.48054 0.49219 0.50426 0.51876 0.52509 Eigenvalues --- 0.53224 0.53694 0.54154 0.56394 0.60119 Eigenvalues --- 0.65002 0.68270 1.30817 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-9.53284176D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.55360943D-03 Quartic linear search produced a step of -0.23016. Iteration 1 RMS(Cart)= 0.00001489 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27812 -0.00000 -0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 0.00000 0.00000 0.00000 0.00000 3.24509 R3 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R4 2.53827 -0.00000 -0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 -0.00000 -0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 -0.00000 -0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 0.00000 0.00000 0.00000 0.00000 2.54744 R8 2.54279 -0.00000 0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 -0.00000 -0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R11 2.56916 -0.00000 -0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 0.00000 -0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 -0.00000 0.00000 -0.00000 0.00000 2.45928 R14 2.61010 -0.00000 -0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 -0.00000 -0.00000 -0.00000 -0.00000 2.18792 R16 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R17 2.04379 0.00000 0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 -0.00000 -0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.94809 -0.00000 0.00000 -0.00000 -0.00000 2.94808 R22 2.87996 0.00000 0.00000 0.00000 0.00000 2.87996 R23 2.89993 0.00000 -0.00000 0.00000 0.00000 2.89993 R24 2.84705 0.00000 -0.00000 0.00000 0.00000 2.84705 R25 2.06562 0.00000 -0.00000 0.00000 0.00000 2.06562 R26 2.06343 -0.00000 -0.00000 0.00000 0.00000 2.06343 R27 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58320 0.00000 0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R31 2.78605 -0.00000 -0.00000 -0.00000 -0.00000 2.78605 R32 2.71805 0.00000 -0.00000 0.00000 0.00000 2.71805 R33 2.64731 -0.00000 -0.00000 -0.00000 -0.00000 2.64731 R34 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R35 2.61895 -0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R37 2.64540 -0.00000 -0.00000 -0.00000 -0.00000 2.64540 R38 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R39 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R40 2.62105 -0.00000 -0.00000 -0.00000 -0.00000 2.62105 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63477 -0.00000 -0.00000 -0.00000 -0.00000 2.63477 R44 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R45 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R46 2.04525 -0.00000 -0.00000 -0.00000 -0.00000 2.04525 R47 2.61831 -0.00000 -0.00000 -0.00000 -0.00000 2.61831 R48 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R49 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61670 -0.00000 -0.00000 -0.00000 -0.00000 2.61669 R51 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 A1 1.56220 0.00000 0.00000 0.00000 0.00000 1.56220 A2 1.87019 -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 0.000015 0.000004 NO Predicted change in Energy=-1.356172D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963063 7.943620 6.660929 2 9 0 -2.017625 10.800383 2.891133 3 9 0 2.343924 9.541028 -0.062677 4 8 0 1.107463 8.410664 4.434439 5 7 0 1.136155 11.165367 5.059634 6 7 0 2.178854 10.894573 5.869992 7 7 0 2.712426 12.542369 4.419283 8 7 0 -0.481842 7.355701 6.489843 9 7 0 3.710807 4.230053 12.044751 10 6 0 3.096936 11.744502 5.450743 11 6 0 1.473354 12.143682 4.199517 12 6 0 -0.086394 10.390972 5.135927 13 6 0 -0.045358 9.171865 4.179308 14 6 0 -1.329330 8.305118 4.363564 15 6 0 -1.300554 7.076327 3.444777 16 6 0 -1.461621 7.858339 5.796294 17 6 0 -2.194851 7.254245 8.033328 18 6 0 -0.875562 7.013298 7.768698 19 6 0 2.937370 4.703003 11.324604 20 6 0 0.107871 6.426486 8.697197 21 6 0 -0.142396 6.376789 10.074659 22 6 0 0.779888 5.809672 10.939792 23 6 0 1.975709 5.289858 10.430401 24 6 0 2.242084 5.342137 9.058068 25 6 0 1.310294 5.908331 8.200770 26 6 0 0.057526 9.665801 2.741239 27 6 0 1.171729 9.358326 1.961514 28 6 0 1.260266 9.850200 0.668263 29 6 0 0.278756 10.647979 0.102637 30 6 0 -0.837666 10.960981 0.871640 31 6 0 -0.925918 10.468056 2.162615 32 1 0 4.074884 11.795148 5.907746 33 1 0 0.791966 12.527168 3.452291 34 1 0 0.984169 7.984360 5.301526 35 1 0 -2.195672 8.924086 4.116275 36 1 0 -2.751506 7.048834 8.935527 37 1 0 -1.056087 6.799219 10.478821 38 1 0 0.585241 5.774271 12.005617 39 1 0 3.171152 4.938459 8.671765 40 1 0 1.505873 5.946608 7.135442 41 1 0 1.964085 8.743461 2.368308 42 1 0 0.391094 11.011752 -0.911543 43 1 0 -1.638642 11.581013 0.486654 44 1 0 -0.933310 11.037683 4.900445 45 1 0 -0.173309 10.049977 6.169142 46 1 0 -0.411230 6.478191 3.653644 47 1 0 -2.187166 6.460179 3.608848 48 1 0 -1.280136 7.382871 2.396567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823516 0.000000 3 F 8.713363 5.416095 0.000000 4 O 4.663107 4.225958 4.799022 0.000000 5 N 5.454117 3.844729 5.507745 2.824903 0.000000 6 N 5.981055 5.147126 6.087356 3.062433 1.348047 7 N 7.640984 5.267176 5.406645 4.432507 2.188793 8 N 2.555657 5.212981 7.462984 2.804197 4.379151 9 N 9.344339 12.640131 13.291526 9.064865 10.174442 10 C 7.254988 5.796697 5.984992 4.013148 2.081592 11 C 6.586415 3.962733 5.069320 3.758256 1.345587 12 C 4.073130 2.989376 5.801236 2.416402 1.449184 13 C 4.022441 2.863792 4.882559 1.404818 2.478911 14 C 2.842121 2.977944 5.883186 2.440107 3.839812 15 C 3.722871 3.832664 5.626651 2.925480 5.026487 16 C 1.734704 4.171896 7.186178 2.959713 4.269372 17 C 1.717227 6.248894 9.559035 5.019421 5.935936 18 C 2.539747 6.279886 8.836569 4.123385 5.350300 19 C 8.189419 11.526207 12.386639 8.035526 9.179126 20 C 3.984812 7.573579 9.562202 4.807001 6.061867 21 C 4.697306 8.642205 10.906869 6.124613 7.050932 22 C 6.072239 9.874927 11.722779 7.013707 7.961573 23 C 6.755949 10.156435 11.327521 6.815046 8.004473 24 C 6.293453 9.271929 10.041368 5.664024 7.149864 25 C 4.977459 7.949809 9.085672 4.526374 6.126458 26 C 5.239641 2.369810 3.620101 2.354710 2.964304 27 C 6.417352 3.621561 2.346225 2.649067 3.586783 28 C 7.575197 4.072907 1.343195 4.034811 4.585762 29 C 7.799625 3.615565 2.348954 4.945386 5.057139 30 C 6.865686 2.344451 3.607177 4.793869 4.634333 31 C 5.545950 1.353885 4.062410 3.678136 3.623687 32 H 8.058180 6.870821 6.612355 4.736133 3.122827 33 H 6.738287 3.345218 4.866273 4.243790 2.134601 34 H 4.174958 4.769774 5.748637 0.974052 3.193809 35 H 2.832925 2.247925 6.200983 3.357905 4.124844 36 H 2.453406 7.151741 10.636829 6.083257 6.861654 37 H 4.418429 8.631737 11.410556 6.619083 7.296352 38 H 6.772166 10.728957 12.764213 8.034053 8.809886 39 H 7.120608 9.731458 9.907494 5.854054 7.480847 40 H 4.917786 7.347676 8.089197 3.677733 5.628598 41 H 6.583550 4.512016 2.586519 2.261295 3.714072 42 H 8.832108 4.506323 2.587885 5.988185 6.019441 43 H 7.287413 2.556273 4.508229 5.759966 5.365110 44 H 4.097856 2.295514 6.132930 3.359039 2.079503 45 H 3.530060 3.835356 6.740257 2.708675 2.046900 46 H 4.207505 4.673679 5.548232 2.578860 5.132331 47 H 3.481064 4.402412 6.595643 3.916704 5.940373 48 H 4.618600 3.530988 4.882554 3.303014 5.218971 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470697 6.433668 0.000000 9 N 9.213597 11.324272 7.629219 0.000000 10 C 1.319479 1.359539 5.757513 10.016224 0.000000 11 C 2.201929 1.320056 5.656248 11.365713 2.088284 12 C 2.433889 3.602149 3.346989 10.005374 3.473433 13 C 3.282264 4.361566 2.971118 10.019755 4.255469 14 C 4.613237 5.856039 2.478042 10.050363 5.709917 15 C 5.706747 6.850642 3.165560 10.352515 6.719649 16 C 4.741013 6.423314 1.301393 8.886040 6.000176 17 C 6.087800 8.068888 2.308038 7.753326 7.405077 18 C 5.291393 7.393434 1.381205 6.860457 6.598329 19 C 8.286354 10.449388 6.488661 1.157800 9.171173 20 C 5.678544 7.904953 2.466499 5.386240 6.910519 21 C 6.593770 8.840116 3.731541 4.830830 7.790136 22 C 7.315476 9.569793 4.876906 3.508051 8.409553 23 C 7.228515 9.448556 5.082840 2.596128 8.229009 24 C 6.402919 8.578047 4.250881 3.509153 7.398233 25 C 5.572211 7.763767 2.869478 4.832730 6.694448 26 C 3.974797 4.258987 4.436159 11.377573 4.571698 27 C 4.318630 4.307262 5.220208 11.593869 4.644887 28 C 5.384469 4.840114 6.568734 12.923456 5.462037 29 C 6.077300 5.305177 7.225926 13.985094 6.143837 30 C 5.838436 5.262102 6.684973 13.814211 6.087954 31 C 4.854500 4.757402 5.348725 12.572531 5.350182 32 H 2.099379 2.151779 6.388370 9.748131 1.080648 33 H 3.230186 2.150226 6.131343 12.296021 3.149486 34 H 3.196837 4.953854 1.989094 8.185381 4.315637 35 H 5.108309 6.105179 3.321275 10.944459 6.143879 36 H 6.963883 8.968274 3.350659 7.705471 8.270266 37 H 6.962620 9.159883 4.068338 5.637024 8.184436 38 H 8.148803 10.386747 5.836381 3.486446 9.215131 39 H 6.656567 8.724304 4.893691 3.488568 7.530120 40 H 5.151371 7.234456 2.520586 5.648859 6.243819 41 H 4.115240 4.381577 4.989538 10.819217 4.448708 42 H 7.014202 6.012410 8.301159 14.995916 6.952494 43 H 6.635119 5.943195 7.431670 14.705197 6.862550 44 H 3.262831 3.973284 4.035716 10.906547 4.128596 45 H 2.517043 4.195413 2.730780 9.136775 3.752601 46 H 5.578993 6.864232 2.969686 9.615404 6.578056 47 H 6.621084 7.852123 3.465577 10.532047 7.696647 48 H 6.030037 6.830252 4.170482 11.310934 6.892791 11 12 13 14 15 11 C 0.000000 12 C 2.526196 0.000000 13 C 3.337453 1.550170 0.000000 14 C 4.755683 2.547984 1.560059 0.000000 15 C 5.826001 3.914211 2.550752 1.534577 0.000000 16 C 5.433961 2.956613 2.519086 1.506595 2.483368 17 C 7.215292 4.762309 4.811555 3.914158 4.678272 18 C 6.676623 4.354647 4.269939 3.670102 4.345214 19 C 10.405475 8.932853 8.939947 8.923903 9.256583 20 C 7.401352 5.332686 5.288848 4.937124 5.476667 21 C 8.389577 6.364580 6.525108 6.143605 6.766537 22 C 9.275337 7.444703 7.595362 7.343217 7.880857 23 C 9.276378 7.635777 7.630915 7.538010 7.919868 24 C 8.393896 6.804097 6.610712 6.600957 6.860520 25 C 7.410548 5.606966 5.353560 5.237973 5.549794 26 C 3.204847 2.506216 1.524008 2.531158 3.007444 27 C 3.585784 3.567370 2.536667 3.624139 3.676924 28 C 4.216068 4.697441 3.806866 4.769542 4.686278 29 C 4.522015 5.053058 4.347782 5.121566 5.140119 30 C 4.220706 4.367318 3.843092 4.414620 4.682504 31 C 3.565557 3.090522 2.553928 3.112108 3.645288 32 H 3.131690 4.459109 5.181265 6.615916 7.564974 33 H 1.081526 2.858230 3.533797 4.812070 5.838696 34 H 4.330553 2.639187 1.931183 2.516930 3.080909 35 H 4.882057 2.764145 2.165460 1.093078 2.160176 36 H 8.138594 5.719237 5.869593 4.950120 5.679292 37 H 8.625023 6.510569 6.806974 6.303870 7.043744 38 H 10.114017 8.304075 8.555257 8.274766 8.862254 39 H 8.648627 7.269364 6.960592 7.081619 7.203335 40 H 6.857437 5.126963 4.641911 4.613487 4.772139 41 H 3.893025 3.818176 2.738816 3.875535 3.820470 42 H 5.345604 6.097971 5.430693 6.173530 6.109563 43 H 4.877137 5.043948 4.688095 5.085035 5.399722 44 H 2.739811 1.091309 2.188556 2.812825 4.236294 45 H 3.312782 1.091497 2.178737 2.764242 4.187535 46 H 5.995617 4.196729 2.768765 2.164384 1.091919 47 H 6.786052 4.711300 3.502286 2.170087 1.092080 48 H 5.787716 4.240021 2.811288 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430408 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737537 6.609162 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228441 0.000000 21 C 4.715905 3.024820 2.502026 3.721408 1.400894 22 C 5.973021 4.402658 3.774264 2.455102 2.421011 23 C 6.315638 5.195994 4.264347 1.438328 2.790114 24 C 5.539664 4.938891 3.764966 2.455422 2.420930 25 C 4.155424 3.758400 2.487088 3.722705 1.400266 26 C 3.861099 6.236587 5.760362 10.324583 6.780054 27 C 4.887743 7.254512 6.588926 10.604573 7.422730 28 C 6.137824 8.539380 7.938889 11.952569 8.804182 29 C 6.574856 8.973964 8.562234 12.974726 9.576883 30 C 5.853881 8.177507 7.947015 12.754514 9.093681 31 C 4.505687 6.812051 6.585291 11.493601 7.752663 32 H 6.794393 8.027919 7.129947 8.996377 7.234692 33 H 5.689548 7.596755 7.198248 11.304584 8.074364 34 H 2.498512 4.254642 3.238595 7.131603 3.837376 35 H 2.120639 4.258130 4.328279 9.804369 5.703435 36 H 3.489111 1.079825 2.209506 6.601054 2.936010 37 H 4.817910 2.735739 2.724553 4.588809 2.160536 38 H 6.862119 5.069351 4.649797 2.672808 3.405716 39 H 6.185194 5.879155 4.636419 2.673509 3.405666 40 H 3.775455 4.026348 2.685158 4.598348 2.150295 41 H 4.926458 7.183799 6.342024 9.873592 6.990618 42 H 7.640133 10.040751 9.640469 14.000254 10.650482 43 H 6.487057 8.716799 8.629859 13.627474 9.850506 44 H 3.345129 5.071572 4.942255 9.817339 6.063211 45 H 2.569443 3.921472 3.503307 8.052654 4.427168 46 H 2.756642 4.792202 4.175598 8.556170 5.070461 47 H 2.695586 4.495177 4.396657 9.427694 5.582081 48 H 3.437607 5.711945 5.400005 10.231270 6.522206 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428474 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039690 9.088884 9.052708 7.960446 6.744960 27 C 8.742975 9.662089 9.429787 8.224143 7.130918 28 C 10.124838 11.048119 10.798515 9.574729 8.501735 29 C 10.856411 11.878732 11.758054 10.592751 9.439709 30 C 10.305037 11.424542 11.465018 10.395859 9.157464 31 C 8.941634 10.082120 10.177891 9.157432 7.889934 32 H 8.031639 8.485541 8.196325 7.411143 6.896052 33 H 9.086030 10.059203 10.122941 9.227798 8.162458 34 H 5.161030 6.046573 5.877827 4.761859 3.580764 35 H 6.797573 8.069319 8.395012 7.546214 6.170063 36 H 2.925187 4.245391 5.260723 5.278614 4.282387 37 H 1.084724 2.136002 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875114 3.408974 2.155312 1.084138 2.150646 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332242 9.136727 8.770682 7.509939 6.517900 42 H 11.935834 12.948626 12.801983 11.617394 10.484468 43 H 11.011473 12.183011 12.309357 11.289497 10.019138 44 H 7.008707 8.169508 8.490012 7.733577 6.498935 45 H 5.361560 6.453516 6.740574 6.028580 4.845804 46 H 6.427441 7.413072 7.282448 6.126867 4.895380 47 H 6.781943 7.935320 8.076680 7.110715 5.798492 48 H 7.826861 8.927785 8.917607 7.806806 6.524827 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540763 5.471669 6.257562 7.030354 7.084586 33 H 3.038490 3.522527 3.890537 3.874909 3.430511 34 H 3.200153 3.616441 5.002471 5.883955 5.639437 35 H 2.741854 4.021312 4.968902 5.020348 4.064576 36 H 7.287550 8.328409 9.606749 10.007812 9.164822 37 H 8.326320 9.168245 10.531906 11.147196 10.472149 38 H 10.062365 10.680516 12.066667 12.865765 12.364953 39 H 8.198388 8.280120 9.582940 10.695538 10.638766 40 H 5.936255 6.206530 7.557961 8.548045 8.358908 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874755 3.381178 2.166665 1.083613 44 H 2.743354 3.986070 4.912562 4.963864 4.030671 45 H 3.457080 4.471202 5.688122 6.112648 5.416164 46 H 3.348592 3.696517 4.803836 5.520223 5.293089 47 H 4.008416 4.732351 5.658982 5.992659 5.437893 48 H 2.668315 3.178574 3.940608 4.284063 3.914595 31 32 33 34 35 31 C 0.000000 32 H 6.387112 0.000000 33 H 2.975622 4.164453 0.000000 34 H 4.435081 4.943898 4.908535 0.000000 35 H 2.795158 7.125464 4.727479 3.521263 0.000000 36 H 7.803601 8.848421 8.522571 5.294945 5.201030 37 H 9.090467 8.495934 9.251855 5.689604 6.804095 38 H 11.009083 9.252707 10.899712 7.070252 8.938486 39 H 9.472669 7.447866 9.512725 5.041718 8.089531 40 H 7.147455 6.504804 7.574895 2.790673 5.628693 41 H 3.371744 5.127952 4.106741 3.184374 4.515705 42 H 3.388299 7.790168 4.636834 6.936791 6.027326 43 H 2.134360 7.878989 3.949438 6.557289 4.532515 44 H 2.796470 5.164341 2.700424 3.627723 2.583752 45 H 4.097984 4.600119 3.801251 2.521762 3.093840 46 H 4.290349 7.312744 6.170765 2.632717 3.062786 47 H 4.443581 8.541668 6.760776 3.904568 2.515629 48 H 3.114253 7.776426 5.645524 3.731977 2.484138 36 37 38 39 40 36 H 0.000000 37 H 2.306189 0.000000 38 H 4.709972 2.464870 0.000000 39 H 6.292943 4.959580 4.301173 0.000000 40 H 4.751893 4.297531 4.959421 2.479880 0.000000 41 H 8.260565 8.870284 10.178164 7.461141 5.545982 42 H 11.070025 12.230297 13.939939 11.681327 9.573525 43 H 9.652076 11.092715 13.090088 11.586789 9.265035 44 H 5.958074 7.006992 8.971787 8.262566 6.071563 45 H 4.827716 5.469923 7.274716 6.601224 4.537734 46 H 5.805241 6.863086 8.440611 6.354981 4.010086 47 H 5.388739 6.970711 8.869184 7.527306 5.132169 48 H 6.710776 8.106397 9.919731 8.072622 5.681693 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479964 5.961034 4.502694 0.000000 45 H 4.552118 7.167961 6.064812 1.778415 0.000000 46 H 3.525004 6.483658 6.129857 4.755633 4.375156 47 H 4.897469 6.913622 6.022617 4.918732 4.847409 48 H 3.518092 5.187039 4.626088 4.443798 4.750878 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361362 0.0722606 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9199281302 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000022 0.000001 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 86. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3144 2681. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 253. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 3022 2456. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000148 -0.000003255 -0.000001491 2 9 -0.000001047 -0.000001444 -0.000000340 3 9 0.000001334 0.000003441 0.000001127 4 8 0.000000571 0.000001052 0.000000243 5 7 -0.000002346 0.000000862 0.000001070 6 7 -0.000002307 0.000001573 0.000001515 7 7 -0.000003313 0.000002466 0.000002194 8 7 0.000000692 -0.000001101 -0.000000673 9 7 0.000001177 0.000001249 0.000000140 10 6 -0.000002984 0.000002562 0.000001984 11 6 -0.000002636 0.000001404 0.000001436 12 6 -0.000001608 -0.000000331 0.000000403 13 6 -0.000000020 0.000000103 0.000000045 14 6 0.000000609 -0.000001291 -0.000000724 15 6 0.000002216 -0.000000895 -0.000001074 16 6 0.000000282 -0.000001742 -0.000000972 17 6 0.000000054 -0.000003084 -0.000001440 18 6 0.000000456 -0.000001779 -0.000000892 19 6 0.000001312 0.000000559 0.000000169 20 6 0.000000605 -0.000001135 -0.000000688 21 6 0.000000046 -0.000001780 -0.000000841 22 6 0.000000027 -0.000001131 -0.000000569 23 6 0.000000847 0.000000119 -0.000000336 24 6 0.000001481 0.000000780 -0.000000272 25 6 0.000001249 0.000000153 -0.000000351 26 6 0.000000088 0.000000554 0.000000232 27 6 0.000000684 0.000001767 0.000000565 28 6 0.000000797 0.000002199 0.000000770 29 6 0.000000231 0.000001500 0.000000594 30 6 -0.000000337 0.000000240 0.000000197 31 6 -0.000000418 -0.000000182 0.000000054 32 1 -0.000003216 0.000003307 0.000002481 33 1 -0.000002863 0.000000979 0.000001323 34 1 0.000000545 0.000000617 0.000000135 35 1 0.000000158 -0.000001995 -0.000000964 36 1 -0.000000081 -0.000003860 -0.000001710 37 1 -0.000000503 -0.000002781 -0.000001069 38 1 -0.000000195 -0.000001715 -0.000000657 39 1 0.000002020 0.000001720 0.000000161 40 1 0.000001701 0.000000641 -0.000000241 41 1 0.000001080 0.000002381 0.000000747 42 1 0.000000355 0.000001880 0.000000737 43 1 -0.000000749 -0.000000383 0.000000061 44 1 -0.000002065 -0.000001003 0.000000208 45 1 -0.000001688 -0.000000660 0.000000251 46 1 0.000002621 -0.000000177 -0.000000897 47 1 0.000002664 -0.000001776 -0.000001643 48 1 0.000002326 -0.000000606 -0.000000997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003860 RMS 0.000001446 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 0.000000080 Search for a local minimum. Step number 65 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 65 DE= 2.05D-11 DEPred=-1.36D-11 R=-1.51D+00 Trust test=-1.51D+00 RLast= 6.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00096 0.00170 0.00305 0.00327 0.00691 Eigenvalues --- 0.00912 0.00996 0.01275 0.01464 0.01637 Eigenvalues --- 0.01701 0.01811 0.01893 0.02096 0.02102 Eigenvalues --- 0.02151 0.02160 0.02191 0.02197 0.02203 Eigenvalues --- 0.02208 0.02212 0.02223 0.02233 0.02240 Eigenvalues --- 0.02266 0.02273 0.02291 0.02295 0.02439 Eigenvalues --- 0.02489 0.02501 0.03020 0.03846 0.04590 Eigenvalues --- 0.04832 0.05161 0.05441 0.05555 0.05619 Eigenvalues --- 0.05666 0.06045 0.06671 0.06895 0.07750 Eigenvalues --- 0.07842 0.08436 0.08728 0.09546 0.12705 Eigenvalues --- 0.15351 0.15629 0.15950 0.15967 0.15986 Eigenvalues --- 0.16000 0.16003 0.16005 0.16009 0.16014 Eigenvalues --- 0.16039 0.16048 0.16236 0.17269 0.17615 Eigenvalues --- 0.18904 0.20000 0.21739 0.22048 0.22118 Eigenvalues --- 0.22789 0.22964 0.23353 0.23711 0.24154 Eigenvalues --- 0.24639 0.24673 0.24916 0.24949 0.24991 Eigenvalues --- 0.25118 0.25485 0.25960 0.26525 0.27715 Eigenvalues --- 0.28776 0.29422 0.29668 0.30816 0.31560 Eigenvalues --- 0.33241 0.34292 0.34404 0.34599 0.34646 Eigenvalues --- 0.34731 0.34922 0.35004 0.35417 0.35455 Eigenvalues --- 0.35494 0.35531 0.35548 0.35590 0.35627 Eigenvalues --- 0.35731 0.35836 0.36095 0.36336 0.38098 Eigenvalues --- 0.38802 0.39627 0.40521 0.42550 0.42622 Eigenvalues --- 0.43226 0.43849 0.45833 0.46172 0.46701 Eigenvalues --- 0.46974 0.47175 0.47246 0.47507 0.47730 Eigenvalues --- 0.48082 0.49542 0.50482 0.52232 0.52986 Eigenvalues --- 0.53315 0.53747 0.54185 0.56480 0.60196 Eigenvalues --- 0.65002 0.68664 1.31121 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-1.53854391D-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: 0.43205 0.56795 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.27811 -0.00000 0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 -0.00000 -0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 -0.00000 -0.00000 0.00000 -0.00000 2.55847 R4 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 0.00000 0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 0.00000 0.00000 -0.00000 0.00000 1.84069 R7 2.54744 0.00000 -0.00000 0.00000 -0.00000 2.54744 R8 2.54279 0.00000 0.00000 0.00000 0.00000 2.54279 R9 2.73856 0.00000 0.00000 -0.00000 0.00000 2.73856 R10 2.49345 0.00000 -0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 -0.00000 0.00000 -0.00000 0.00000 2.56916 R12 2.49454 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 0.00000 -0.00000 0.00000 -0.00000 2.45928 R14 2.61010 0.00000 0.00000 -0.00000 0.00000 2.61010 R15 2.18792 -0.00000 0.00000 -0.00000 0.00000 2.18792 R16 2.04213 -0.00000 -0.00000 0.00000 -0.00000 2.04213 R17 2.04379 0.00000 0.00000 0.00000 0.00000 2.04379 R18 2.92940 -0.00000 0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 -0.00000 -0.00000 0.00000 -0.00000 2.06227 R20 2.06263 0.00000 -0.00000 0.00000 0.00000 2.06263 R21 2.94808 0.00000 0.00000 0.00000 0.00000 2.94809 R22 2.87996 0.00000 -0.00000 0.00000 -0.00000 2.87996 R23 2.89993 -0.00000 -0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 0.00000 -0.00000 -0.00000 -0.00000 2.84705 R25 2.06562 0.00000 -0.00000 -0.00000 -0.00000 2.06562 R26 2.06343 -0.00000 -0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 -0.00000 0.00000 -0.00000 0.00000 2.06373 R28 2.06416 -0.00000 -0.00000 0.00000 -0.00000 2.06416 R29 2.58320 0.00000 0.00000 0.00000 0.00000 2.58320 R30 2.04057 -0.00000 -0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 -0.00000 0.00000 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-0.00022 D98 -3.13421 -0.00000 -0.00000 0.00000 0.00000 -3.13421 D99 3.13807 0.00000 0.00000 0.00000 0.00000 3.13807 D100 0.00408 -0.00000 0.00000 0.00000 0.00000 0.00408 D101 -3.11013 -0.00000 0.00000 -0.00000 -0.00000 -3.11013 D102 0.02546 -0.00000 0.00000 -0.00000 0.00000 0.02546 D103 0.00023 -0.00000 -0.00000 0.00000 0.00000 0.00023 D104 3.13583 0.00000 0.00000 -0.00000 0.00000 3.13583 D105 -0.02050 0.00000 -0.00000 0.00000 -0.00000 -0.02050 D106 3.10838 0.00000 -0.00000 0.00000 0.00000 3.10838 D107 -3.13041 -0.00000 -0.00000 -0.00000 -0.00000 -3.13041 D108 -0.00154 -0.00000 0.00000 -0.00000 0.00000 -0.00154 D109 3.14065 0.00000 -0.00000 0.00000 0.00000 3.14065 D110 0.00121 0.00000 -0.00000 0.00000 -0.00000 0.00121 D111 0.00507 -0.00000 -0.00000 0.00000 -0.00000 0.00507 D112 -3.13437 -0.00000 -0.00000 0.00000 -0.00000 -3.13437 D113 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D114 -0.00006 -0.00000 0.00000 -0.00000 0.00000 -0.00006 D115 -0.00135 -0.00000 0.00000 -0.00000 0.00000 -0.00135 D116 3.13938 0.00000 0.00000 -0.00000 0.00000 3.13938 D117 0.00006 -0.00000 -0.00000 0.00000 0.00000 0.00006 D118 3.14050 0.00000 -0.00000 0.00000 0.00000 3.14050 D119 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D120 -0.00021 0.00000 -0.00000 0.00000 0.00000 -0.00021 D121 3.13044 0.00000 0.00000 0.00000 0.00000 3.13044 D122 0.00140 0.00000 -0.00000 0.00000 -0.00000 0.00140 D123 -0.01003 0.00000 0.00000 -0.00000 0.00000 -0.01003 D124 -3.13907 -0.00000 -0.00000 -0.00000 -0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.687698D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963053 7.943656 6.660943 2 9 0 -2.017628 10.800378 2.891128 3 9 0 2.343924 9.541023 -0.062678 4 8 0 1.107466 8.410673 4.434443 5 7 0 1.136152 11.165376 5.059627 6 7 0 2.178848 10.894594 5.869993 7 7 0 2.712423 12.542376 4.419269 8 7 0 -0.481841 7.355701 6.489846 9 7 0 3.710797 4.230018 12.044744 10 6 0 3.096930 11.744521 5.450738 11 6 0 1.473352 12.143684 4.199502 12 6 0 -0.086395 10.390980 5.135924 13 6 0 -0.045357 9.171870 4.179308 14 6 0 -1.329326 8.305119 4.363567 15 6 0 -1.300544 7.076322 3.444787 16 6 0 -1.461617 7.858349 5.796299 17 6 0 -2.194844 7.254275 8.033340 18 6 0 -0.875559 7.013308 7.768705 19 6 0 2.937363 4.702976 11.324599 20 6 0 0.107872 6.426486 8.697201 21 6 0 -0.142405 6.376765 10.074660 22 6 0 0.779877 5.809639 10.939790 23 6 0 1.975704 5.289840 10.430399 24 6 0 2.242088 5.342142 9.058069 25 6 0 1.310300 5.908345 8.200773 26 6 0 0.057526 9.665800 2.741238 27 6 0 1.171729 9.358326 1.961514 28 6 0 1.260266 9.850195 0.668261 29 6 0 0.278753 10.647970 0.102632 30 6 0 -0.837669 10.960971 0.871634 31 6 0 -0.925920 10.468051 2.162611 32 1 0 4.074876 11.795174 5.907746 33 1 0 0.791966 12.527160 3.452268 34 1 0 0.984171 7.984366 5.301528 35 1 0 -2.195670 8.924082 4.116273 36 1 0 -2.751497 7.048877 8.935543 37 1 0 -1.056101 6.799182 10.478824 38 1 0 0.585223 5.774219 12.005613 39 1 0 3.171161 4.938476 8.671765 40 1 0 1.505887 5.946640 7.135448 41 1 0 1.964087 8.743464 2.368310 42 1 0 0.391090 11.011739 -0.911548 43 1 0 -1.638646 11.581000 0.486646 44 1 0 -0.933314 11.037688 4.900442 45 1 0 -0.173308 10.049988 6.169140 46 1 0 -0.411220 6.478190 3.653661 47 1 0 -2.187156 6.460175 3.608859 48 1 0 -1.280122 7.382862 2.396576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823504 0.000000 3 F 8.713361 5.416095 0.000000 4 O 4.663103 4.225958 4.799022 0.000000 5 N 5.454097 3.844729 5.507744 2.824901 0.000000 6 N 5.981035 5.147128 6.087363 3.062437 1.348047 7 N 7.640965 5.267177 5.406641 4.432503 2.188793 8 N 2.555657 5.212985 7.462985 2.804201 4.379161 9 N 9.344341 12.640141 13.291530 9.064871 10.174470 10 C 7.254968 5.796698 5.984997 4.013149 2.081592 11 C 6.586397 3.962734 5.069311 3.758249 1.345588 12 C 4.073111 2.989377 5.801236 2.416401 1.449184 13 C 4.022433 2.863792 4.882559 1.404818 2.478910 14 C 2.842121 2.977944 5.883185 2.440107 3.839812 15 C 3.722883 3.832667 5.626651 2.925478 5.026486 16 C 1.734704 4.171895 7.186177 2.959713 4.269370 17 C 1.717227 6.248888 9.559034 5.019419 5.935926 18 C 2.539747 6.279887 8.836570 4.123387 5.350304 19 C 8.189420 11.526217 12.386643 8.035533 9.179152 20 C 3.984813 7.573583 9.562204 4.807005 6.061880 21 C 4.697305 8.642219 10.906878 6.124623 7.050962 22 C 6.072239 9.874941 11.722788 7.013717 7.961606 23 C 6.755950 10.156443 11.327524 6.815052 8.004497 24 C 6.293455 9.271929 10.041364 5.664024 7.149873 25 C 4.977461 7.949807 9.085667 4.526371 6.126459 26 C 5.239634 2.369810 3.620101 2.354710 2.964303 27 C 6.417347 3.621561 2.346224 2.649066 3.586782 28 C 7.575193 4.072907 1.343195 4.034811 4.585761 29 C 7.799619 3.615565 2.348954 4.945386 5.057138 30 C 6.865679 2.344451 3.607177 4.793869 4.634333 31 C 5.545941 1.353885 4.062410 3.678136 3.623687 32 H 8.058160 6.870823 6.612364 4.736136 3.122827 33 H 6.738269 3.345217 4.866254 4.243780 2.134601 34 H 4.174954 4.769774 5.748636 0.974052 3.193813 35 H 2.832923 2.247925 6.200981 3.357905 4.124847 36 H 2.453405 7.151732 10.636827 6.083255 6.861641 37 H 4.418428 8.631757 11.410570 6.619099 7.296391 38 H 6.772165 10.728977 12.764227 8.034068 8.809927 39 H 7.120611 9.731453 9.907484 5.854049 7.480848 40 H 4.917789 7.347665 8.089185 3.677721 5.628583 41 H 6.583547 4.512016 2.586519 2.261295 3.714071 42 H 8.832102 4.506323 2.587885 5.988185 6.019440 43 H 7.287404 2.556273 4.508229 5.759966 5.365110 44 H 4.097834 2.295516 6.132932 3.359039 2.079503 45 H 3.530040 3.835358 6.740256 2.708673 2.046899 46 H 4.207515 4.673683 5.548238 2.578860 5.132331 47 H 3.481085 4.402413 6.595641 3.916703 5.940373 48 H 4.618611 3.530994 4.882550 3.303009 5.218969 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470710 6.433677 0.000000 9 N 9.213631 11.324306 7.629220 0.000000 10 C 1.319479 1.359539 5.757524 10.016261 0.000000 11 C 2.201929 1.320056 5.656257 11.365742 2.088283 12 C 2.433888 3.602150 3.346999 10.005394 3.473433 13 C 3.282267 4.361564 2.971123 10.019764 4.255471 14 C 4.613240 5.856038 2.478042 10.050362 5.709918 15 C 5.706749 6.850639 3.165551 10.352499 6.719649 16 C 4.741012 6.423311 1.301393 8.886040 6.000174 17 C 6.087789 8.068878 2.308038 7.753327 7.405066 18 C 5.291398 7.393438 1.381205 6.860457 6.598334 19 C 8.286386 10.449419 6.488662 1.157800 9.171207 20 C 5.678560 7.904967 2.466499 5.386241 6.910534 21 C 6.593802 8.840150 3.731545 4.830830 7.790170 22 C 7.315513 9.569831 4.876909 3.508051 8.409592 23 C 7.228544 9.448583 5.082840 2.596128 8.229038 24 C 6.402932 8.578056 4.250879 3.509153 7.398246 25 C 5.572216 7.763768 2.869474 4.832730 6.694452 26 C 3.974802 4.258985 4.436163 11.377581 4.571701 27 C 4.318636 4.307258 5.220210 11.593875 4.644891 28 C 5.384475 4.840110 6.568736 12.923462 5.462042 29 C 6.077305 5.305175 7.225928 13.985101 6.143841 30 C 5.838439 5.262101 6.684976 13.814220 6.087957 31 C 4.854503 4.757401 5.348728 12.572540 5.350185 32 H 2.099379 2.151779 6.388382 9.748173 1.080648 33 H 3.230186 2.150227 6.131350 12.296047 3.149486 34 H 3.196847 4.953856 1.989097 8.185388 4.315643 35 H 5.108313 6.105181 3.321276 10.944461 6.143882 36 H 6.963867 8.968260 3.350659 7.705475 8.270250 37 H 6.962659 9.159927 4.068345 5.637023 8.184478 38 H 8.148847 10.386796 5.836385 3.486446 9.215181 39 H 6.656572 8.724302 4.893686 3.488569 7.530124 40 H 5.151359 7.234438 2.520578 5.648859 6.243804 41 H 4.115248 4.381572 4.989540 10.819222 4.448712 42 H 7.014207 6.012408 8.301160 14.995923 6.952498 43 H 6.635122 5.943195 7.431673 14.705207 6.862553 44 H 3.262830 3.973286 4.035724 10.906567 4.128595 45 H 2.517039 4.195413 2.730792 9.136796 3.752598 46 H 5.578997 6.864230 2.969673 9.615382 6.578058 47 H 6.621087 7.852121 3.465567 10.532028 7.696648 48 H 6.030038 6.830248 4.170473 11.310917 6.892790 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337449 1.550170 0.000000 14 C 4.755681 2.547985 1.560060 0.000000 15 C 5.825997 3.914212 2.550752 1.534577 0.000000 16 C 5.433958 2.956611 2.519085 1.506594 2.483368 17 C 7.215283 4.762299 4.811551 3.914158 4.678275 18 C 6.676627 4.354651 4.269940 3.670101 4.345209 19 C 10.405502 8.932872 8.939955 8.923902 9.256568 20 C 7.401364 5.332696 5.288853 4.937123 5.476657 21 C 8.389608 6.364603 6.525121 6.143608 6.766527 22 C 9.275372 7.444728 7.595375 7.343219 7.880844 23 C 9.276401 7.635794 7.630923 7.538010 7.919854 24 C 8.393902 6.804103 6.610712 6.600953 6.860506 25 C 7.410547 5.606967 5.353558 5.237968 5.549782 26 C 3.204841 2.506216 1.524007 2.531159 3.007446 27 C 3.585776 3.567370 2.536667 3.624139 3.676924 28 C 4.216060 4.697441 3.806866 4.769542 4.686279 29 C 4.522009 5.053059 4.347782 5.121566 5.140121 30 C 4.220703 4.367319 3.843092 4.414621 4.682507 31 C 3.565554 3.090522 2.553927 3.112108 3.645291 32 H 3.131690 4.459109 5.181268 6.615918 7.564976 33 H 1.081526 2.858230 3.533789 4.812065 5.838688 34 H 4.330553 2.639190 1.931183 2.516927 3.080901 35 H 4.882058 2.764149 2.165461 1.093078 2.160176 36 H 8.138581 5.719224 5.869588 4.950119 5.679297 37 H 8.625064 6.510601 6.806993 6.303877 7.043737 38 H 10.114061 8.304106 8.555273 8.274770 8.862241 39 H 8.648625 7.269363 6.960587 7.081613 7.203320 40 H 6.857419 5.126950 4.641899 4.613478 4.772128 41 H 3.893017 3.818177 2.738816 3.875535 3.820468 42 H 5.345599 6.097971 5.430693 6.173530 6.109566 43 H 4.877135 5.043948 4.688095 5.085036 5.399725 44 H 2.739815 1.091309 2.188557 2.812827 4.236296 45 H 3.312783 1.091497 2.178737 2.764243 4.187534 46 H 5.995613 4.196730 2.768767 2.164384 1.091919 47 H 6.786049 4.711300 3.502286 2.170087 1.092080 48 H 5.787710 4.240021 2.811286 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737538 6.609164 5.702665 0.000000 20 C 3.595658 2.535438 1.474314 4.228442 0.000000 21 C 4.715907 3.024817 2.502026 3.721408 1.400894 22 C 5.973023 4.402656 3.774264 2.455102 2.421011 23 C 6.315639 5.195995 4.264348 1.438328 2.790114 24 C 5.539662 4.938894 3.764967 2.455422 2.420930 25 C 4.155422 3.758403 2.487088 3.722705 1.400266 26 C 3.861098 6.236583 5.760363 10.324590 6.780058 27 C 4.887742 7.254510 6.588927 10.604579 7.422733 28 C 6.137823 8.539378 7.938890 11.952575 8.804185 29 C 6.574855 8.973961 8.562235 12.974732 9.576886 30 C 5.853880 8.177503 7.947016 12.754522 9.093685 31 C 4.505686 6.812047 6.585292 11.493609 7.752667 32 H 6.794392 8.027907 7.129952 8.996416 7.234708 33 H 5.689544 7.596747 7.198251 11.304608 8.074375 34 H 2.498510 4.254640 3.238597 7.131610 3.837380 35 H 2.120639 4.258130 4.328280 9.804372 5.703436 36 H 3.489110 1.079825 2.209507 6.601057 2.936012 37 H 4.817916 2.735733 2.724553 4.588809 2.160536 38 H 6.862122 5.069347 4.649797 2.672808 3.405717 39 H 6.185191 5.879159 4.636420 2.673509 3.405666 40 H 3.775450 4.026354 2.685159 4.598348 2.150295 41 H 4.926458 7.183798 6.342026 9.873596 6.990621 42 H 7.640132 10.040748 9.640469 14.000260 10.650485 43 H 6.487056 8.716794 8.629861 13.627483 9.850510 44 H 3.345126 5.071561 4.942257 9.817357 6.063220 45 H 2.569442 3.921461 3.503311 8.052673 4.427180 46 H 2.756641 4.792203 4.175589 8.556148 5.070446 47 H 2.695588 4.495185 4.396654 9.427676 5.582071 48 H 3.437607 5.711949 5.400000 10.231253 6.522197 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791004 2.428474 1.398923 0.000000 25 C 2.416862 2.791649 2.407601 1.387000 0.000000 26 C 8.039702 9.088896 9.052714 7.960445 6.744957 27 C 8.742986 9.662099 9.429792 8.224140 7.130913 28 C 10.124848 11.048130 10.798520 9.574726 8.501731 29 C 10.856422 11.878744 11.758060 10.592749 9.439704 30 C 10.305049 11.424555 11.465025 10.395858 9.157461 31 C 8.941646 10.082133 10.177898 9.157431 7.889931 32 H 8.031674 8.485583 8.196358 7.411158 6.896057 33 H 9.086060 10.059235 10.122961 9.227802 8.162455 34 H 5.161041 6.046583 5.877833 4.761859 3.580760 35 H 6.797580 8.069325 8.395014 7.546213 6.170060 36 H 2.925181 4.245388 5.260726 5.278621 4.282394 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408798 3.875633 39 H 3.875114 3.408974 2.155312 1.084138 2.150646 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332251 9.136736 8.770686 7.509936 6.517895 42 H 11.935845 12.948638 12.801988 11.617392 10.484464 43 H 11.011486 12.183024 12.309364 11.289496 10.019135 44 H 7.008729 8.169532 8.490028 7.733581 6.498935 45 H 5.361586 6.453543 6.740592 6.028586 4.845805 46 H 6.427424 7.413052 7.282428 6.126848 4.895363 47 H 6.781929 7.935303 8.076664 7.110702 5.798482 48 H 7.826851 8.927772 8.917592 7.806790 6.524813 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540768 5.471676 6.257570 7.030360 7.084590 33 H 3.038477 3.522510 3.890520 3.874894 3.430500 34 H 3.200153 3.616440 5.002470 5.883954 5.639436 35 H 2.741854 4.021310 4.968900 5.020346 4.064575 36 H 7.287545 8.328406 9.606746 10.007807 9.164816 37 H 8.326338 9.168261 10.531922 11.147213 10.472168 38 H 10.062381 10.680531 12.066682 12.865781 12.364971 39 H 8.198382 8.280112 9.582931 10.695530 10.638760 40 H 5.936243 6.206517 7.557948 8.548032 8.358896 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874755 3.381178 2.166664 1.083613 44 H 2.743356 3.986071 4.912564 4.963866 4.030673 45 H 3.457080 4.471201 5.688121 6.112648 5.416165 46 H 3.348597 3.696522 4.803842 5.520230 5.293096 47 H 4.008416 4.732350 5.658981 5.992659 5.437893 48 H 2.668314 3.178571 3.940606 4.284064 3.914599 31 32 33 34 35 31 C 0.000000 32 H 6.387116 0.000000 33 H 2.975614 4.164453 0.000000 34 H 4.435081 4.943907 4.908531 0.000000 35 H 2.795157 7.125468 4.727478 3.521261 0.000000 36 H 7.803595 8.848404 8.522559 5.294943 5.201029 37 H 9.090486 8.495976 9.251895 5.689619 6.804106 38 H 11.009100 9.252759 10.899755 7.070266 8.938494 39 H 9.472663 7.447872 9.512719 5.041712 8.089526 40 H 7.147444 6.504791 7.574875 2.790659 5.628685 41 H 3.371744 5.127959 4.106725 3.184373 4.515704 42 H 3.388299 7.790175 4.636820 6.936790 6.027324 43 H 2.134360 7.878993 3.949432 6.557289 4.532514 44 H 2.796472 5.164340 2.700430 3.627726 2.583756 45 H 4.097985 4.600116 3.801254 2.521765 3.093845 46 H 4.290355 7.312747 6.170758 2.632707 3.062786 47 H 4.443582 8.541671 6.760769 3.904562 2.515627 48 H 3.114257 7.776426 5.645515 3.731966 2.484139 36 37 38 39 40 36 H 0.000000 37 H 2.306172 0.000000 38 H 4.709966 2.464869 0.000000 39 H 6.292952 4.959580 4.301173 0.000000 40 H 4.751903 4.297531 4.959421 2.479879 0.000000 41 H 8.260563 8.870299 10.178177 7.461132 5.545969 42 H 11.070020 12.230314 13.939956 11.681319 9.573513 43 H 9.652069 11.092735 13.090107 11.586783 9.265024 44 H 5.958058 7.007022 8.971818 8.262565 6.071551 45 H 4.827702 5.469957 7.274749 6.601223 4.537720 46 H 5.805244 6.863071 8.440590 6.354961 4.010072 47 H 5.388749 6.970698 8.869166 7.527293 5.132164 48 H 6.710781 8.106392 9.919719 8.072603 5.681679 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479965 5.961036 4.502696 0.000000 45 H 4.552117 7.167961 6.064813 1.778415 0.000000 46 H 3.525007 6.483665 6.129864 4.755636 4.375154 47 H 4.897467 6.913622 6.022618 4.918733 4.847410 48 H 3.518086 5.187041 4.626093 4.443802 4.750877 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775862 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361365 0.0722605 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9197825504 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000043 0.000004 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2027. Iteration 1 A*A^-1 deviation from orthogonality is 3.51D-15 for 2984 2517. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2027. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2860 2405. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 A.U. after 4 cycles NFock= 4 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 0.000000107 -0.000003404 -0.000001557 2 9 -0.000001036 -0.000001412 -0.000000285 3 9 0.000001328 0.000003439 0.000001129 4 8 0.000000545 0.000000943 0.000000372 5 7 -0.000002475 0.000000914 0.000001159 6 7 -0.000002282 0.000001561 0.000001449 7 7 -0.000003318 0.000002513 0.000002299 8 7 0.000000712 -0.000001035 -0.000000627 9 7 0.000001214 0.000001222 0.000000150 10 6 -0.000002848 0.000002544 0.000001932 11 6 -0.000002823 0.000001262 0.000001453 12 6 -0.000001365 -0.000000309 0.000000302 13 6 -0.000000162 0.000000032 0.000000118 14 6 0.000000815 -0.000001063 -0.000000728 15 6 0.000002081 -0.000000926 -0.000001042 16 6 0.000000277 -0.000001850 -0.000000922 17 6 0.000000035 -0.000003091 -0.000001344 18 6 0.000000471 -0.000001740 -0.000001057 19 6 0.000001112 0.000000698 0.000000004 20 6 0.000000536 -0.000001122 -0.000000616 21 6 0.000000051 -0.000001746 -0.000000857 22 6 0.000000220 -0.000001147 -0.000000604 23 6 0.000000915 0.000000064 -0.000000189 24 6 0.000001357 0.000000755 -0.000000231 25 6 0.000001336 0.000000052 -0.000000364 26 6 0.000000096 0.000000554 0.000000122 27 6 0.000000709 0.000001729 0.000000593 28 6 0.000000749 0.000002233 0.000000724 29 6 0.000000287 0.000001505 0.000000559 30 6 -0.000000313 0.000000223 0.000000240 31 6 -0.000000447 -0.000000223 -0.000000018 32 1 -0.000003195 0.000003298 0.000002498 33 1 -0.000002838 0.000001056 0.000001324 34 1 0.000000566 0.000000662 0.000000062 35 1 0.000000190 -0.000001946 -0.000000968 36 1 -0.000000063 -0.000003862 -0.000001680 37 1 -0.000000488 -0.000002699 -0.000001072 38 1 -0.000000171 -0.000001649 -0.000000667 39 1 0.000001987 0.000001675 0.000000159 40 1 0.000001658 0.000000598 -0.000000259 41 1 0.000001055 0.000002401 0.000000749 42 1 0.000000364 0.000001878 0.000000747 43 1 -0.000000768 -0.000000378 0.000000085 44 1 -0.000002126 -0.000000999 0.000000160 45 1 -0.000001743 -0.000000660 0.000000258 46 1 0.000002663 -0.000000163 -0.000000895 47 1 0.000002685 -0.000001776 -0.000001637 48 1 0.000002338 -0.000000612 -0.000001025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003862 RMS 0.000001444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000105 RMS 0.000000030 Search for a local minimum. Step number 66 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 66 DE= -6.32D-11 DEPred=-2.69D-11 R= 2.35D+00 Trust test= 2.35D+00 RLast= 8.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= 0 1 1 -1 1 0 Eigenvalues --- 0.00153 0.00215 0.00287 0.00331 0.00677 Eigenvalues --- 0.00861 0.00995 0.01280 0.01394 0.01637 Eigenvalues --- 0.01713 0.01812 0.01895 0.02093 0.02101 Eigenvalues --- 0.02151 0.02160 0.02193 0.02196 0.02198 Eigenvalues --- 0.02207 0.02212 0.02222 0.02234 0.02242 Eigenvalues --- 0.02263 0.02272 0.02280 0.02296 0.02431 Eigenvalues --- 0.02489 0.02507 0.03009 0.03698 0.04576 Eigenvalues --- 0.04724 0.05156 0.05405 0.05550 0.05573 Eigenvalues --- 0.05663 0.06009 0.06659 0.06877 0.07398 Eigenvalues --- 0.07800 0.08454 0.08676 0.09455 0.12550 Eigenvalues --- 0.14985 0.15566 0.15857 0.15955 0.15987 Eigenvalues --- 0.15999 0.16001 0.16003 0.16004 0.16011 Eigenvalues --- 0.16018 0.16063 0.16158 0.17139 0.17565 Eigenvalues --- 0.18858 0.19190 0.21672 0.21912 0.22038 Eigenvalues --- 0.22737 0.22945 0.23333 0.23665 0.24022 Eigenvalues --- 0.24560 0.24669 0.24893 0.24928 0.24988 Eigenvalues --- 0.25127 0.25462 0.25849 0.25972 0.27830 Eigenvalues --- 0.28726 0.29477 0.29615 0.30716 0.31549 Eigenvalues --- 0.33141 0.34165 0.34321 0.34533 0.34634 Eigenvalues --- 0.34717 0.34873 0.34954 0.35394 0.35449 Eigenvalues --- 0.35490 0.35524 0.35545 0.35577 0.35609 Eigenvalues --- 0.35710 0.35807 0.36095 0.36266 0.37837 Eigenvalues --- 0.38630 0.39302 0.40235 0.42298 0.42557 Eigenvalues --- 0.43256 0.43815 0.45835 0.46014 0.46420 Eigenvalues --- 0.46826 0.46992 0.47095 0.47442 0.47751 Eigenvalues --- 0.48050 0.49312 0.50426 0.52179 0.52400 Eigenvalues --- 0.53327 0.53834 0.54145 0.56395 0.60028 Eigenvalues --- 0.64989 0.67967 1.30476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-1.62803357D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.77864 0.22136 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001367 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 -0.00000 0.00000 0.00000 0.00000 3.27811 R2 3.24509 0.00000 0.00000 0.00000 0.00000 3.24509 R3 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R4 2.53827 -0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 0.00000 0.00000 0.00000 0.00000 2.65472 R6 1.84069 -0.00000 -0.00000 0.00000 0.00000 1.84069 R7 2.54744 0.00000 0.00000 0.00000 0.00000 2.54744 R8 2.54279 -0.00000 -0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 -0.00000 -0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R11 2.56916 -0.00000 -0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 0.00000 0.00000 -0.00000 -0.00000 2.45928 R14 2.61010 -0.00000 -0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 -0.00000 -0.00000 -0.00000 -0.00000 2.18792 R16 2.04213 0.00000 0.00000 -0.00000 0.00000 2.04213 R17 2.04379 0.00000 -0.00000 0.00000 0.00000 2.04379 R18 2.92940 -0.00000 0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 R20 2.06263 0.00000 -0.00000 0.00000 0.00000 2.06263 R21 2.94809 -0.00000 -0.00000 -0.00000 -0.00000 2.94808 R22 2.87996 0.00000 0.00000 0.00000 0.00000 2.87996 R23 2.89993 -0.00000 0.00000 0.00000 0.00000 2.89993 R24 2.84705 0.00000 0.00000 0.00000 0.00000 2.84705 R25 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 R26 2.06343 0.00000 0.00000 0.00000 0.00000 2.06343 R27 2.06373 -0.00000 -0.00000 0.00000 -0.00000 2.06373 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58320 0.00000 -0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R31 2.78605 -0.00000 -0.00000 -0.00000 -0.00000 2.78605 R32 2.71805 0.00000 -0.00000 0.00000 0.00000 2.71805 R33 2.64731 -0.00000 -0.00000 -0.00000 -0.00000 2.64731 R34 2.64612 0.00000 0.00000 -0.00000 -0.00000 2.64612 R35 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R37 2.64540 0.00000 -0.00000 0.00000 -0.00000 2.64540 R38 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R39 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R40 2.62105 -0.00000 -0.00000 -0.00000 -0.00000 2.62105 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63477 0.00000 -0.00000 -0.00000 -0.00000 2.63477 R44 2.63587 -0.00000 -0.00000 0.00000 0.00000 2.63587 R45 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R46 2.04525 -0.00000 -0.00000 -0.00000 -0.00000 2.04525 R47 2.61831 -0.00000 -0.00000 -0.00000 -0.00000 2.61831 R48 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R49 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61670 -0.00000 -0.00000 -0.00000 -0.00000 2.61669 R51 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 A1 1.56220 0.00000 0.00000 0.00000 0.00000 1.56220 A2 1.87019 0.00000 -0.00000 -0.00000 -0.00000 1.87019 A3 1.91396 -0.00000 -0.00000 -0.00000 -0.00000 1.91396 A4 2.11010 0.00000 0.00000 0.00000 0.00000 2.11010 A5 2.25696 -0.00000 -0.00000 -0.00000 -0.00000 2.25696 A6 1.79034 0.00000 0.00000 0.00000 0.00000 1.79034 A7 1.78701 0.00000 0.00000 0.00000 0.00000 1.78701 A8 1.95474 -0.00000 -0.00000 0.00000 0.00000 1.95474 A9 2.00678 -0.00000 -0.00000 -0.00000 -0.00000 2.00678 A10 2.12408 0.00000 -0.00000 -0.00000 -0.00000 2.12408 A11 2.15231 0.00000 0.00000 0.00000 0.00000 2.15231 A12 1.92665 -0.00000 -0.00000 0.00000 0.00000 1.92665 A13 2.14307 0.00000 0.00000 0.00000 0.00000 2.14307 A14 2.21343 -0.00000 -0.00000 -0.00000 -0.00000 2.21343 A15 1.94488 0.00000 0.00000 -0.00000 0.00000 1.94488 A16 1.90357 -0.00000 -0.00000 -0.00000 -0.00000 1.90357 A17 1.85871 0.00000 0.00000 0.00000 0.00000 1.85871 A18 1.93203 -0.00000 -0.00000 -0.00000 -0.00000 1.93203 A19 1.91832 -0.00000 0.00000 0.00000 0.00000 1.91832 A20 1.90455 -0.00000 -0.00000 0.00000 0.00000 1.90455 A21 1.91323 -0.00000 0.00000 0.00000 0.00000 1.91323 A22 1.93146 -0.00000 0.00000 0.00000 0.00000 1.93146 A23 1.86668 0.00000 -0.00000 -0.00000 -0.00000 1.86668 A24 1.92012 0.00000 -0.00000 0.00000 0.00000 1.92012 A25 1.90626 0.00000 -0.00000 -0.00000 -0.00000 1.90626 A26 1.92525 -0.00000 0.00000 -0.00000 -0.00000 1.92525 A27 1.93770 -0.00000 0.00000 -0.00000 -0.00000 1.93770 A28 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A29 1.88702 0.00000 -0.00000 -0.00000 -0.00000 1.88702 A30 1.91087 -0.00000 -0.00000 -0.00000 -0.00000 1.91087 A31 1.91011 0.00000 -0.00000 -0.00000 -0.00000 1.91011 A32 1.88964 0.00000 -0.00000 -0.00000 -0.00000 1.88964 A33 1.91705 -0.00000 -0.00000 -0.00000 -0.00000 1.91705 A34 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A35 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A36 1.90015 0.00000 0.00000 0.00000 0.00000 1.90015 A37 1.89871 -0.00000 -0.00000 -0.00000 -0.00000 1.89871 A38 1.89408 -0.00000 0.00000 -0.00000 -0.00000 1.89408 A39 1.98777 -0.00000 -0.00000 -0.00000 -0.00000 1.98777 A40 2.13580 0.00000 -0.00000 -0.00000 -0.00000 2.13580 A41 2.15943 -0.00000 0.00000 0.00000 0.00000 2.15943 A42 1.92602 -0.00000 -0.00000 -0.00000 -0.00000 1.92602 A43 2.11003 0.00000 0.00000 0.00000 0.00000 2.11003 A44 2.24687 -0.00000 -0.00000 -0.00000 -0.00000 2.24687 A45 1.99397 0.00000 0.00000 -0.00000 0.00000 1.99397 A46 2.08477 -0.00000 0.00000 0.00000 0.00000 2.08477 A47 2.20435 -0.00000 -0.00000 -0.00000 -0.00000 2.20435 A48 2.11087 0.00000 -0.00000 -0.00000 -0.00000 2.11087 A49 2.09072 -0.00000 -0.00000 0.00000 -0.00000 2.09072 A50 2.08159 0.00000 0.00000 0.00000 0.00000 2.08159 A51 2.10532 -0.00000 -0.00000 0.00000 -0.00000 2.10532 A52 2.09789 -0.00000 -0.00000 -0.00000 -0.00000 2.09789 A53 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A54 2.08665 -0.00000 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00135 D116 3.13938 -0.00000 -0.00000 -0.00000 -0.00000 3.13938 D117 0.00006 0.00000 -0.00000 0.00000 0.00000 0.00006 D118 3.14050 -0.00000 -0.00000 0.00000 0.00000 3.14050 D119 -3.14066 0.00000 0.00000 -0.00000 0.00000 -3.14066 D120 -0.00021 -0.00000 -0.00000 -0.00000 -0.00000 -0.00021 D121 3.13044 -0.00000 -0.00000 0.00000 0.00000 3.13044 D122 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D123 -0.01003 -0.00000 -0.00000 0.00000 0.00000 -0.01003 D124 -3.13907 0.00000 0.00000 0.00000 0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.279408D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963063 7.943626 6.660932 2 9 0 -2.017623 10.800388 2.891136 3 9 0 2.343918 9.541021 -0.062680 4 8 0 1.107463 8.410665 4.434439 5 7 0 1.136160 11.165368 5.059629 6 7 0 2.178860 10.894577 5.869986 7 7 0 2.712431 12.542366 4.419269 8 7 0 -0.481842 7.355704 6.489846 9 7 0 3.710806 4.230051 12.044754 10 6 0 3.096942 11.744503 5.450731 11 6 0 1.473358 12.143679 4.199507 12 6 0 -0.086389 10.390974 5.135927 13 6 0 -0.045357 9.171867 4.179309 14 6 0 -1.329330 8.305121 4.363567 15 6 0 -1.300555 7.076328 3.444781 16 6 0 -1.461621 7.858343 5.796297 17 6 0 -2.194853 7.254246 8.033330 18 6 0 -0.875563 7.013299 7.768701 19 6 0 2.937369 4.703002 11.324606 20 6 0 0.107870 6.426485 8.697200 21 6 0 -0.142410 6.376763 10.074659 22 6 0 0.779874 5.809646 10.939791 23 6 0 1.975707 5.289856 10.430403 24 6 0 2.242094 5.342160 9.058074 25 6 0 1.310304 5.908354 8.200775 26 6 0 0.057525 9.665801 2.741239 27 6 0 1.171726 9.358323 1.961513 28 6 0 1.260263 9.850196 0.668261 29 6 0 0.278753 10.647977 0.102636 30 6 0 -0.837666 10.960982 0.871641 31 6 0 -0.925918 10.468058 2.162617 32 1 0 4.074891 11.795150 5.907733 33 1 0 0.791969 12.527161 3.452280 34 1 0 0.984169 7.984360 5.301526 35 1 0 -2.195671 8.924089 4.116277 36 1 0 -2.751508 7.048836 8.935529 37 1 0 -1.056111 6.799173 10.478819 38 1 0 0.585218 5.774225 12.005613 39 1 0 3.171172 4.938502 8.671772 40 1 0 1.505893 5.946650 7.135450 41 1 0 1.964082 8.743457 2.368306 42 1 0 0.391090 11.011749 -0.911544 43 1 0 -1.638642 11.581015 0.486656 44 1 0 -0.933306 11.037686 4.900449 45 1 0 -0.173300 10.049980 6.169143 46 1 0 -0.411233 6.478192 3.653650 47 1 0 -2.187169 6.460183 3.608853 48 1 0 -1.280136 7.382872 2.396572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823516 0.000000 3 F 8.713362 5.416095 0.000000 4 O 4.663108 4.225958 4.799022 0.000000 5 N 5.454120 3.844727 5.507744 2.824903 0.000000 6 N 5.981060 5.147125 6.087355 3.062435 1.348047 7 N 7.640988 5.267171 5.406640 4.432506 2.188793 8 N 2.555656 5.212982 7.462985 2.804199 4.379154 9 N 9.344341 12.640132 13.291529 9.064867 10.174447 10 C 7.254992 5.796694 5.984989 4.013148 2.081592 11 C 6.586417 3.962729 5.069314 3.758253 1.345587 12 C 4.073132 2.989376 5.801236 2.416401 1.449184 13 C 4.022442 2.863792 4.882559 1.404818 2.478910 14 C 2.842121 2.977945 5.883185 2.440107 3.839812 15 C 3.722871 3.832666 5.626649 2.925479 5.026486 16 C 1.734704 4.171897 7.186177 2.959714 4.269374 17 C 1.717227 6.248895 9.559036 5.019423 5.935943 18 C 2.539747 6.279887 8.836570 4.123388 5.350306 19 C 8.189420 11.526208 12.386642 8.035529 9.179132 20 C 3.984813 7.573580 9.562204 4.807004 6.061873 21 C 4.697305 8.642214 10.906878 6.124623 7.050957 22 C 6.072239 9.874935 11.722788 7.013716 7.961595 23 C 6.755950 10.156436 11.327523 6.815048 8.004479 24 C 6.293455 9.271923 10.041362 5.664018 7.149853 25 C 4.977461 7.949802 9.085666 4.526366 6.126444 26 C 5.239640 2.369810 3.620101 2.354710 2.964302 27 C 6.417351 3.621561 2.346225 2.649066 3.586781 28 C 7.575196 4.072907 1.343195 4.034810 4.585760 29 C 7.799624 3.615565 2.348954 4.945386 5.057136 30 C 6.865686 2.344451 3.607177 4.793869 4.634330 31 C 5.545950 1.353885 4.062410 3.678136 3.623684 32 H 8.058185 6.870818 6.612353 4.736134 3.122827 33 H 6.738287 3.345211 4.866264 4.243786 2.134601 34 H 4.174960 4.769775 5.748636 0.974052 3.193811 35 H 2.832925 2.247926 6.200981 3.357905 4.124845 36 H 2.453405 7.151742 10.636829 6.083260 6.861662 37 H 4.418428 8.631753 11.410571 6.619100 7.296391 38 H 6.772165 10.728970 12.764227 8.034067 8.809918 39 H 7.120610 9.731447 9.907482 5.854041 7.480823 40 H 4.917789 7.347662 8.089182 3.677713 5.628565 41 H 6.583549 4.512016 2.586519 2.261294 3.714072 42 H 8.832107 4.506323 2.587885 5.988185 6.019438 43 H 7.287412 2.556273 4.508229 5.759966 5.365107 44 H 4.097855 2.295515 6.132932 3.359039 2.079503 45 H 3.530065 3.835358 6.740256 2.708673 2.046900 46 H 4.207504 4.673681 5.548233 2.578860 5.132331 47 H 3.481064 4.402413 6.595640 3.916704 5.940373 48 H 4.618600 3.530991 4.882549 3.303012 5.218969 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470703 6.433672 0.000000 9 N 9.213605 11.324281 7.629220 0.000000 10 C 1.319479 1.359539 5.757518 10.016234 0.000000 11 C 2.201929 1.320056 5.656250 11.365719 2.088283 12 C 2.433889 3.602149 3.346990 10.005376 3.473434 13 C 3.282265 4.361564 2.971119 10.019757 4.255469 14 C 4.613240 5.856038 2.478042 10.050363 5.709918 15 C 5.706748 6.850639 3.165559 10.352515 6.719648 16 C 4.741017 6.423315 1.301393 8.886040 6.000179 17 C 6.087810 8.068896 2.308038 7.753327 7.405087 18 C 5.291402 7.393441 1.381205 6.860457 6.598339 19 C 8.286363 10.449397 6.488662 1.157800 9.171184 20 C 5.678554 7.904962 2.466499 5.386241 6.910530 21 C 6.593800 8.840147 3.731543 4.830830 7.790169 22 C 7.315504 9.569822 4.876908 3.508051 8.409584 23 C 7.228525 9.448566 5.082840 2.596128 8.229020 24 C 6.402908 8.578035 4.250880 3.509154 7.398222 25 C 5.572197 7.763753 2.869475 4.832730 6.694435 26 C 3.974797 4.258983 4.436160 11.377575 4.571696 27 C 4.318630 4.307258 5.220209 11.593871 4.644885 28 C 5.384468 4.840107 6.568735 12.923458 5.462034 29 C 6.077298 5.305169 7.225927 13.985097 6.143833 30 C 5.838433 5.262095 6.684974 13.814213 6.087949 31 C 4.854498 4.757396 5.348726 12.572532 5.350179 32 H 2.099379 2.151779 6.388377 9.748144 1.080648 33 H 3.230186 2.150226 6.131344 12.296026 3.149486 34 H 3.196842 4.953856 1.989096 8.185383 4.315640 35 H 5.108312 6.105179 3.321275 10.944460 6.143880 36 H 6.963893 8.968283 3.350659 7.705474 8.270277 37 H 6.962665 9.159930 4.068343 5.637023 8.184485 38 H 8.148841 10.386789 5.836384 3.486446 9.215175 39 H 6.656539 8.724275 4.893688 3.488569 7.530091 40 H 5.151336 7.234421 2.520581 5.648859 6.243782 41 H 4.115241 4.381574 4.989539 10.819219 4.448708 42 H 7.014200 6.012402 8.301159 14.995919 6.952489 43 H 6.635116 5.943187 7.431671 14.705199 6.862545 44 H 3.262831 3.973285 4.035715 10.906547 4.128596 45 H 2.517041 4.195413 2.730782 9.136774 3.752600 46 H 5.578995 6.864230 2.969685 9.615402 6.578057 47 H 6.621086 7.852121 3.465577 10.532047 7.696648 48 H 6.030036 6.830247 4.170481 11.310933 6.892788 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337450 1.550170 0.000000 14 C 4.755681 2.547985 1.560059 0.000000 15 C 5.825997 3.914211 2.550751 1.534577 0.000000 16 C 5.433962 2.956614 2.519086 1.506595 2.483368 17 C 7.215298 4.762313 4.811557 3.914158 4.678269 18 C 6.676629 4.354651 4.269941 3.670102 4.345213 19 C 10.405481 8.932854 8.939948 8.923903 9.256582 20 C 7.401358 5.332689 5.288850 4.937124 5.476665 21 C 8.389602 6.364597 6.525118 6.143608 6.766533 22 C 9.275361 7.444717 7.595371 7.343219 7.880853 23 C 9.276385 7.635779 7.630917 7.538011 7.919867 24 C 8.393884 6.804086 6.610706 6.600955 6.860521 25 C 7.410534 5.606953 5.353552 5.237970 5.549795 26 C 3.204841 2.506216 1.524008 2.531158 3.007444 27 C 3.585778 3.567371 2.536667 3.624139 3.676923 28 C 4.216061 4.697441 3.806866 4.769542 4.686277 29 C 4.522008 5.053059 4.347782 5.121565 5.140119 30 C 4.220699 4.367318 3.843092 4.414621 4.682504 31 C 3.565551 3.090522 2.553928 3.112108 3.645289 32 H 3.131690 4.459109 5.181266 6.615917 7.564974 33 H 1.081526 2.858230 3.533792 4.812066 5.838689 34 H 4.330553 2.639188 1.931183 2.516929 3.080907 35 H 4.882056 2.764147 2.165460 1.093078 2.160176 36 H 8.138601 5.719241 5.869595 4.950119 5.679290 37 H 8.625063 6.510598 6.806991 6.303875 7.043739 38 H 10.114051 8.304096 8.555270 8.274769 8.862249 39 H 8.648601 7.269344 6.960579 7.081616 7.203338 40 H 6.857404 5.126936 4.641893 4.613482 4.772144 41 H 3.893021 3.818177 2.738815 3.875534 3.820467 42 H 5.345597 6.097971 5.430693 6.173529 6.109563 43 H 4.877130 5.043948 4.688095 5.085036 5.399723 44 H 2.739813 1.091309 2.188556 2.812825 4.236295 45 H 3.312782 1.091497 2.178737 2.764244 4.187536 46 H 5.995614 4.196729 2.768766 2.164384 1.091919 47 H 6.786049 4.711300 3.502286 2.170087 1.092080 48 H 5.787710 4.240021 2.811286 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737538 6.609164 5.702665 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715907 3.024817 2.502026 3.721409 1.400894 22 C 5.973022 4.402657 3.774264 2.455102 2.421011 23 C 6.315639 5.195995 4.264347 1.438329 2.790114 24 C 5.539663 4.938893 3.764966 2.455422 2.420930 25 C 4.155423 3.758402 2.487088 3.722705 1.400266 26 C 3.861099 6.236588 5.760364 10.324585 6.780056 27 C 4.887742 7.254513 6.588928 10.604576 7.422732 28 C 6.137823 8.539380 7.938890 11.952572 8.804184 29 C 6.574856 8.973964 8.562236 12.974728 9.576884 30 C 5.853881 8.177508 7.947017 12.754516 9.093683 31 C 4.505688 6.812052 6.585292 11.493603 7.752664 32 H 6.794397 8.027930 7.129958 8.996390 7.234705 33 H 5.689547 7.596760 7.198252 11.304589 8.074368 34 H 2.498513 4.254644 3.238598 7.131605 3.837379 35 H 2.120639 4.258130 4.328279 9.804370 5.703435 36 H 3.489110 1.079825 2.209507 6.601057 2.936012 37 H 4.817914 2.735734 2.724553 4.588809 2.160536 38 H 6.862121 5.069348 4.649797 2.672808 3.405717 39 H 6.185192 5.879158 4.636419 2.673509 3.405666 40 H 3.775452 4.026352 2.685159 4.598349 2.150295 41 H 4.926457 7.183800 6.342026 9.873595 6.990620 42 H 7.640133 10.040751 9.640470 14.000256 10.650484 43 H 6.487057 8.716799 8.629861 13.627476 9.850508 44 H 3.345128 5.071574 4.942256 9.817339 6.063212 45 H 2.569447 3.921478 3.503311 8.052654 4.427171 46 H 2.756641 4.792198 4.175595 8.556167 5.070457 47 H 2.695586 4.495175 4.396656 9.427694 5.582080 48 H 3.437607 5.711944 5.400003 10.231268 6.522204 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791004 2.428474 1.398923 0.000000 25 C 2.416862 2.791649 2.407601 1.387000 0.000000 26 C 8.039700 9.088892 9.052710 7.960440 6.744953 27 C 8.742985 9.662098 9.429789 8.224137 7.130911 28 C 10.124847 11.048128 10.798517 9.574724 8.501728 29 C 10.856421 11.878741 11.758056 10.592746 9.439702 30 C 10.305046 11.424550 11.465020 10.395853 9.157458 31 C 8.941643 10.082129 10.177893 9.157426 7.889927 32 H 8.031675 8.485576 8.196339 7.411132 6.896039 33 H 9.086053 10.059224 10.122946 9.227786 8.162444 34 H 5.161041 6.046582 5.877830 4.761853 3.580756 35 H 6.797577 8.069322 8.395012 7.546212 6.170060 36 H 2.925183 4.245388 5.260725 5.278619 4.282392 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408798 3.875633 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332251 9.136736 8.770684 7.509933 6.517893 42 H 11.935843 12.948635 12.801985 11.617389 10.484462 43 H 11.011482 12.183019 12.309359 11.289492 10.019132 44 H 7.008720 8.169519 8.490012 7.733565 6.498922 45 H 5.361578 6.453530 6.740575 6.028566 4.845789 46 H 6.427434 7.413066 7.282446 6.126868 4.895381 47 H 6.781935 7.935313 8.076680 7.110721 5.798498 48 H 7.826857 8.927781 8.917605 7.806806 6.524827 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540762 5.471668 6.257559 7.030350 7.084581 33 H 3.038482 3.522519 3.890528 3.874898 3.430500 34 H 3.200153 3.616440 5.002471 5.883955 5.639437 35 H 2.741854 4.021311 4.968900 5.020347 4.064576 36 H 7.287551 8.328409 9.606750 10.007812 9.164822 37 H 8.326336 9.168261 10.531921 11.147211 10.472165 38 H 10.062378 10.680529 12.066680 12.865778 12.364966 39 H 8.198376 8.280108 9.582928 10.695526 10.638755 40 H 5.936239 6.206514 7.557945 8.548030 8.358893 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874755 3.381178 2.166664 1.083613 44 H 2.743356 3.986072 4.912565 4.963866 4.030673 45 H 3.457080 4.471201 5.688121 6.112648 5.416165 46 H 3.348593 3.696518 4.803837 5.520225 5.293092 47 H 4.008415 4.732348 5.658979 5.992657 5.437892 48 H 2.668313 3.178570 3.940604 4.284061 3.914596 31 32 33 34 35 31 C 0.000000 32 H 6.387109 0.000000 33 H 2.975613 4.164453 0.000000 34 H 4.435081 4.943903 4.908533 0.000000 35 H 2.795158 7.125466 4.727475 3.521263 0.000000 36 H 7.803602 8.848434 8.522576 5.294947 5.201030 37 H 9.090483 8.495987 9.251892 5.689620 6.804102 38 H 11.009095 9.252757 10.899743 7.070265 8.938490 39 H 9.472658 7.447835 9.512700 5.041705 8.089527 40 H 7.147441 6.504767 7.574864 2.790651 5.628687 41 H 3.371744 5.127952 4.106735 3.184373 4.515703 42 H 3.388299 7.790163 4.636824 6.936790 6.027325 43 H 2.134360 7.878984 3.949429 6.557289 4.532515 44 H 2.796472 5.164341 2.700427 3.627723 2.583754 45 H 4.097985 4.600118 3.801252 2.521762 3.093845 46 H 4.290351 7.312746 6.170760 2.632714 3.062786 47 H 4.443581 8.541670 6.760769 3.904567 2.515628 48 H 3.114254 7.776424 5.645516 3.731973 2.484138 36 37 38 39 40 36 H 0.000000 37 H 2.306177 0.000000 38 H 4.709967 2.464869 0.000000 39 H 6.292950 4.959580 4.301173 0.000000 40 H 4.751900 4.297531 4.959421 2.479880 0.000000 41 H 8.260565 8.870300 10.178177 7.461128 5.545965 42 H 11.070024 12.230312 13.939953 11.681315 9.573511 43 H 9.652076 11.092731 13.090101 11.586778 9.265022 44 H 5.958075 7.007017 8.971806 8.262546 6.071538 45 H 4.827723 5.469955 7.274738 6.601201 4.537703 46 H 5.805237 6.863078 8.440603 6.354984 4.010093 47 H 5.388736 6.970699 8.869175 7.527316 5.132184 48 H 6.710774 8.106394 9.919727 8.072622 5.681695 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479966 5.961036 4.502696 0.000000 45 H 4.552117 7.167961 6.064813 1.778415 0.000000 46 H 3.525004 6.483660 6.129860 4.755634 4.375156 47 H 4.897466 6.913621 6.022617 4.918732 4.847411 48 H 3.518087 5.187038 4.626090 4.443800 4.750879 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775862 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361363 0.0722606 0.0650451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9198659960 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000022 -0.000007 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3116 1652. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2922. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2200 1154. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000203 -0.000003430 -0.000001531 2 9 -0.000001051 -0.000001421 -0.000000301 3 9 0.000001337 0.000003447 0.000001131 4 8 0.000000500 0.000000941 0.000000401 5 7 -0.000002375 0.000000836 0.000001078 6 7 -0.000002234 0.000001604 0.000001602 7 7 -0.000003356 0.000002432 0.000002162 8 7 0.000000734 -0.000001133 -0.000000930 9 7 0.000001218 0.000001177 0.000000155 10 6 -0.000002954 0.000002543 0.000002000 11 6 -0.000002697 0.000001521 0.000001419 12 6 -0.000001557 -0.000000369 0.000000332 13 6 -0.000000095 0.000000040 0.000000083 14 6 0.000000696 -0.000001220 -0.000000686 15 6 0.000002155 -0.000000937 -0.000001094 16 6 0.000000299 -0.000001601 -0.000000942 17 6 -0.000000035 -0.000002913 -0.000001332 18 6 0.000000347 -0.000001806 -0.000000894 19 6 0.000000983 0.000000803 -0.000000109 20 6 0.000000591 -0.000001144 -0.000000647 21 6 0.000000053 -0.000001750 -0.000000695 22 6 0.000000281 -0.000001182 -0.000000623 23 6 0.000000955 0.000000042 -0.000000189 24 6 0.000001403 0.000000715 -0.000000083 25 6 0.000001427 0.000000030 -0.000000391 26 6 0.000000076 0.000000550 0.000000127 27 6 0.000000645 0.000001791 0.000000616 28 6 0.000000812 0.000002204 0.000000745 29 6 0.000000233 0.000001509 0.000000580 30 6 -0.000000352 0.000000233 0.000000222 31 6 -0.000000353 -0.000000289 0.000000032 32 1 -0.000003215 0.000003310 0.000002508 33 1 -0.000002832 0.000000997 0.000001346 34 1 0.000000565 0.000000688 0.000000050 35 1 0.000000208 -0.000001980 -0.000000943 36 1 -0.000000052 -0.000003839 -0.000001683 37 1 -0.000000493 -0.000002700 -0.000001079 38 1 -0.000000190 -0.000001643 -0.000000700 39 1 0.000001957 0.000001674 0.000000135 40 1 0.000001658 0.000000598 -0.000000280 41 1 0.000001072 0.000002407 0.000000744 42 1 0.000000360 0.000001880 0.000000728 43 1 -0.000000769 -0.000000387 0.000000063 44 1 -0.000002072 -0.000001007 0.000000194 45 1 -0.000001728 -0.000000663 0.000000229 46 1 0.000002625 -0.000000165 -0.000000907 47 1 0.000002687 -0.000001772 -0.000001642 48 1 0.000002330 -0.000000623 -0.000001000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003839 RMS 0.000001443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000057 Search for a local minimum. Step number 67 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 67 DE= 8.64D-12 DEPred=-3.28D-12 R=-2.63D+00 Trust test=-2.63D+00 RLast= 5.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 0 1 1 -1 1 0 Eigenvalues --- 0.00143 0.00250 0.00297 0.00343 0.00667 Eigenvalues --- 0.00853 0.01012 0.01280 0.01391 0.01638 Eigenvalues --- 0.01703 0.01814 0.01897 0.02099 0.02102 Eigenvalues --- 0.02151 0.02160 0.02192 0.02196 0.02202 Eigenvalues --- 0.02210 0.02213 0.02222 0.02234 0.02240 Eigenvalues --- 0.02266 0.02274 0.02280 0.02299 0.02432 Eigenvalues --- 0.02487 0.02508 0.03012 0.03737 0.04572 Eigenvalues --- 0.04835 0.05179 0.05416 0.05550 0.05588 Eigenvalues --- 0.05665 0.06004 0.06641 0.06898 0.07393 Eigenvalues --- 0.07854 0.08419 0.08656 0.09497 0.12679 Eigenvalues --- 0.15062 0.15525 0.15942 0.15971 0.15988 Eigenvalues --- 0.16000 0.16003 0.16004 0.16008 0.16012 Eigenvalues --- 0.16031 0.16066 0.16235 0.17233 0.17628 Eigenvalues --- 0.18880 0.19772 0.21562 0.22025 0.22069 Eigenvalues --- 0.22930 0.22957 0.23422 0.23679 0.24081 Eigenvalues --- 0.24589 0.24652 0.24929 0.24940 0.24984 Eigenvalues --- 0.25129 0.25460 0.25904 0.26109 0.27726 Eigenvalues --- 0.28845 0.29426 0.29608 0.30724 0.31187 Eigenvalues --- 0.33172 0.33811 0.34291 0.34548 0.34631 Eigenvalues --- 0.34723 0.34899 0.34976 0.35399 0.35453 Eigenvalues --- 0.35493 0.35523 0.35546 0.35586 0.35607 Eigenvalues --- 0.35714 0.35807 0.36094 0.36188 0.37718 Eigenvalues --- 0.38677 0.39572 0.40310 0.42334 0.42560 Eigenvalues --- 0.43159 0.43764 0.45835 0.46136 0.46606 Eigenvalues --- 0.46909 0.47025 0.47098 0.47461 0.47747 Eigenvalues --- 0.48055 0.49398 0.50467 0.52042 0.52444 Eigenvalues --- 0.53346 0.53833 0.54178 0.56452 0.60045 Eigenvalues --- 0.64932 0.68014 1.30719 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-6.39648296D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42748319D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004933 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 -0.00000 0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 -0.00000 0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 0.00000 0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 -0.00000 0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 -0.00000 0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 0.00000 0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 0.00000 0.00000 0.00000 0.00000 2.54279 R9 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 -0.00000 0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 -0.00000 0.00000 0.00000 0.00000 2.56916 R12 2.49454 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 -0.00000 0.00000 0.00000 0.00000 2.45928 R14 2.61010 0.00000 0.00000 0.00000 0.00000 2.61010 R15 2.18792 0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 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0.00000 2.64612 R35 2.61895 -0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04983 0.00000 0.00000 -0.00000 -0.00000 2.04983 R37 2.64540 -0.00000 0.00000 -0.00000 -0.00000 2.64540 R38 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 R39 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R40 2.62105 -0.00000 0.00000 0.00000 0.00000 2.62105 R41 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63477 -0.00000 0.00000 0.00000 0.00000 2.63477 R44 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R45 2.62003 0.00000 0.00000 -0.00000 -0.00000 2.62003 R46 2.04525 -0.00000 0.00000 0.00000 0.00000 2.04525 R47 2.61831 0.00000 0.00000 0.00000 0.00000 2.61831 R48 2.62919 0.00000 0.00000 -0.00000 -0.00000 2.62919 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61669 -0.00000 0.00000 0.00000 0.00000 2.61670 R51 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 A1 1.56220 0.00000 0.00000 0.00000 0.00000 1.56221 A2 1.87019 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000243 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-2.979211D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963032 7.943715 6.660962 2 9 0 -2.017637 10.800357 2.891113 3 9 0 2.343940 9.541032 -0.062669 4 8 0 1.107475 8.410693 4.434454 5 7 0 1.136131 11.165399 5.059624 6 7 0 2.178826 10.894631 5.869995 7 7 0 2.712389 12.542413 4.419267 8 7 0 -0.481837 7.355691 6.489844 9 7 0 3.710777 4.229945 12.044724 10 6 0 3.096900 11.744567 5.450742 11 6 0 1.473324 12.143706 4.199495 12 6 0 -0.086409 10.390990 5.135919 13 6 0 -0.045354 9.171876 4.179310 14 6 0 -1.329316 8.305112 4.363567 15 6 0 -1.300511 7.076307 3.444799 16 6 0 -1.461608 7.858356 5.796303 17 6 0 -2.194825 7.254332 8.033360 18 6 0 -0.875550 7.013324 7.768712 19 6 0 2.937347 4.702919 11.324583 20 6 0 0.107875 6.426484 8.697203 21 6 0 -0.142383 6.376792 10.074667 22 6 0 0.779892 5.809647 10.939791 23 6 0 1.975695 5.289801 10.430389 24 6 0 2.242060 5.342076 9.058055 25 6 0 1.310279 5.908296 8.200764 26 6 0 0.057530 9.665800 2.741237 27 6 0 1.171740 9.358333 1.961519 28 6 0 1.260276 9.850196 0.668264 29 6 0 0.278757 10.647957 0.102627 30 6 0 -0.837671 10.960951 0.871623 31 6 0 -0.925922 10.468037 2.162602 32 1 0 4.074844 11.795232 5.907753 33 1 0 0.791938 12.527171 3.452257 34 1 0 0.984178 7.984379 5.301536 35 1 0 -2.195665 8.924061 4.116260 36 1 0 -2.751473 7.048959 8.935572 37 1 0 -1.056060 6.799244 10.478837 38 1 0 0.585253 5.774249 12.005617 39 1 0 3.171115 4.938373 8.671743 40 1 0 1.505850 5.946570 7.135436 41 1 0 1.964103 8.743482 2.368322 42 1 0 0.391094 11.011722 -0.911555 43 1 0 -1.638654 11.580969 0.486628 44 1 0 -0.933333 11.037688 4.900430 45 1 0 -0.173322 10.050002 6.169137 46 1 0 -0.411184 6.478184 3.653689 47 1 0 -2.187119 6.460153 3.608867 48 1 0 -1.280079 7.382836 2.396586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823477 0.000000 3 F 8.713357 5.416095 0.000000 4 O 4.663093 4.225958 4.799023 0.000000 5 N 5.454050 3.844729 5.507745 2.824901 0.000000 6 N 5.980989 5.147128 6.087364 3.062437 1.348047 7 N 7.640917 5.267177 5.406643 4.432504 2.188793 8 N 2.555656 5.212990 7.462986 2.804207 4.379181 9 N 9.344340 12.640158 13.291533 9.064879 10.174524 10 C 7.254921 5.796698 5.984999 4.013149 2.081592 11 C 6.586349 3.962734 5.069313 3.758250 1.345588 12 C 4.073066 2.989376 5.801236 2.416400 1.449184 13 C 4.022415 2.863791 4.882559 1.404818 2.478910 14 C 2.842123 2.977944 5.883185 2.440107 3.839813 15 C 3.722912 3.832673 5.626653 2.925474 5.026485 16 C 1.734703 4.171889 7.186178 2.959713 4.269365 17 C 1.717227 6.248871 9.559031 5.019411 5.935892 18 C 2.539747 6.279884 8.836569 4.123385 5.350303 19 C 8.189420 11.526232 12.386645 8.035540 9.179202 20 C 3.984813 7.573588 9.562204 4.807007 6.061898 21 C 4.697306 8.642218 10.906869 6.124614 7.050958 22 C 6.072240 9.874946 11.722781 7.013712 7.961617 23 C 6.755950 10.156456 11.327526 6.815058 8.004538 24 C 6.293454 9.271948 10.041375 5.664042 7.149938 25 C 4.977460 7.949822 9.085679 4.526391 6.126518 26 C 5.239619 2.369810 3.620101 2.354711 2.964303 27 C 6.417339 3.621561 2.346225 2.649067 3.586782 28 C 7.575185 4.072908 1.343195 4.034811 4.585762 29 C 7.799607 3.615564 2.348954 4.945387 5.057139 30 C 6.865662 2.344451 3.607177 4.793869 4.634334 31 C 5.545922 1.353885 4.062410 3.678136 3.623687 32 H 8.058113 6.870823 6.612366 4.736137 3.122827 33 H 6.738223 3.345217 4.866256 4.243780 2.134601 34 H 4.174944 4.769775 5.748636 0.974051 3.193822 35 H 2.832920 2.247924 6.200977 3.357906 4.124850 36 H 2.453405 7.151712 10.636823 6.083245 6.861597 37 H 4.418430 8.631748 11.410554 6.619080 7.296361 38 H 6.772167 10.728978 12.764214 8.034056 8.809925 39 H 7.120609 9.731478 9.907504 5.854078 7.480936 40 H 4.917786 7.347685 8.089207 3.677758 5.628664 41 H 6.583543 4.512016 2.586519 2.261296 3.714071 42 H 8.832092 4.506323 2.587884 5.988186 6.019441 43 H 7.287385 2.556273 4.508229 5.759966 5.365111 44 H 4.097782 2.295516 6.132932 3.359039 2.079504 45 H 3.529988 3.835357 6.740257 2.708672 2.046899 46 H 4.207541 4.673691 5.548249 2.578859 5.132331 47 H 3.481133 4.402416 6.595642 3.916702 5.940373 48 H 4.618638 3.531005 4.882547 3.303001 5.218968 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470732 6.433697 0.000000 9 N 9.213695 11.324376 7.629219 0.000000 10 C 1.319479 1.359539 5.757545 10.016336 0.000000 11 C 2.201929 1.320056 5.656275 11.365800 2.088283 12 C 2.433889 3.602150 3.347016 10.005432 3.473434 13 C 3.282268 4.361565 2.971131 10.019777 4.255471 14 C 4.613241 5.856039 2.478039 10.050358 5.709920 15 C 5.706747 6.850640 3.165530 10.352462 6.719648 16 C 4.741008 6.423307 1.301393 8.886039 6.000170 17 C 6.087754 8.068842 2.308039 7.753327 7.405031 18 C 5.291397 7.393437 1.381205 6.860457 6.598333 19 C 8.286446 10.449482 6.488661 1.157800 9.171274 20 C 5.678581 7.904987 2.466499 5.386240 6.910556 21 C 6.593796 8.840144 3.731544 4.830830 7.790163 22 C 7.315524 9.569843 4.876908 3.508051 8.409604 23 C 7.228594 9.448634 5.082840 2.596128 8.229094 24 C 6.403015 8.578136 4.250878 3.509153 7.398334 25 C 5.572288 7.763835 2.869474 4.832730 6.694527 26 C 3.974802 4.258986 4.436167 11.377592 4.571702 27 C 4.318637 4.307260 5.220213 11.593881 4.644892 28 C 5.384477 4.840112 6.568738 12.923467 5.462043 29 C 6.077306 5.305177 7.225930 13.985110 6.143843 30 C 5.838440 5.262103 6.684979 13.814232 6.087958 31 C 4.854504 4.757402 5.348732 12.572553 5.350185 32 H 2.099379 2.151779 6.388403 9.748257 1.080648 33 H 3.230186 2.150226 6.131366 12.296099 3.149486 34 H 3.196858 4.953866 1.989102 8.185396 4.315654 35 H 5.108317 6.105184 3.321279 10.944465 6.143886 36 H 6.963821 8.968212 3.350659 7.705475 8.270202 37 H 6.962622 9.159890 4.068345 5.637023 8.184438 38 H 8.148843 10.386792 5.836385 3.486446 9.215175 39 H 6.656683 8.724414 4.893686 3.488568 7.530247 40 H 5.151461 7.234532 2.520577 5.648859 6.243909 41 H 4.115248 4.381573 4.989542 10.819225 4.448713 42 H 7.014209 6.012411 8.301162 14.995931 6.952501 43 H 6.635123 5.943197 7.431676 14.705221 6.862555 44 H 3.262830 3.973286 4.035740 10.906606 4.128595 45 H 2.517039 4.195413 2.730814 9.136838 3.752598 46 H 5.578994 6.864233 2.969644 9.615331 6.578057 47 H 6.621086 7.852122 3.465546 10.531984 7.696648 48 H 6.030034 6.830247 4.170455 11.310877 6.892787 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337449 1.550170 0.000000 14 C 4.755683 2.547986 1.560060 0.000000 15 C 5.825999 3.914211 2.550752 1.534577 0.000000 16 C 5.433953 2.956605 2.519083 1.506594 2.483369 17 C 7.215249 4.762269 4.811539 3.914158 4.678288 18 C 6.676626 4.354649 4.269939 3.670100 4.345201 19 C 10.405554 8.932907 8.939967 8.923898 9.256533 20 C 7.401382 5.332710 5.288857 4.937121 5.476638 21 C 8.389604 6.364601 6.525116 6.143606 6.766515 22 C 9.275383 7.444737 7.595375 7.343216 7.880825 23 C 9.276445 7.635824 7.630933 7.538006 7.919823 24 C 8.393970 6.804150 6.610732 6.600949 6.860466 25 C 7.410606 5.607010 5.353577 5.237964 5.549745 26 C 3.204842 2.506216 1.524007 2.531159 3.007449 27 C 3.585777 3.567371 2.536667 3.624139 3.676926 28 C 4.216061 4.697442 3.806866 4.769542 4.686282 29 C 4.522011 5.053059 4.347782 5.121565 5.140126 30 C 4.220705 4.367319 3.843091 4.414620 4.682512 31 C 3.565555 3.090522 2.553927 3.112108 3.645296 32 H 3.131690 4.459109 5.181268 6.615919 7.564974 33 H 1.081526 2.858230 3.533790 4.812066 5.838692 34 H 4.330561 2.639197 1.931185 2.516924 3.080887 35 H 4.882061 2.764153 2.165462 1.093078 2.160175 36 H 8.138537 5.719187 5.869573 4.950120 5.679316 37 H 8.625033 6.510579 6.806978 6.303875 7.043735 38 H 10.114059 8.304106 8.555268 8.274767 8.862226 39 H 8.648717 7.269425 6.960615 7.081609 7.203272 40 H 6.857500 5.127009 4.641930 4.613474 4.772081 41 H 3.893017 3.818176 2.738816 3.875535 3.820468 42 H 5.345601 6.097972 5.430693 6.173529 6.109570 43 H 4.877137 5.043949 4.688095 5.085035 5.399732 44 H 2.739815 1.091309 2.188557 2.812828 4.236299 45 H 3.312783 1.091497 2.178737 2.764244 4.187533 46 H 5.995617 4.196729 2.768770 2.164384 1.091919 47 H 6.786050 4.711300 3.502286 2.170086 1.092080 48 H 5.787711 4.240022 2.811283 2.173023 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737537 6.609164 5.702664 0.000000 20 C 3.595658 2.535438 1.474314 4.228442 0.000000 21 C 4.715908 3.024818 2.502026 3.721408 1.400894 22 C 5.973023 4.402658 3.774264 2.455102 2.421011 23 C 6.315638 5.195995 4.264347 1.438328 2.790114 24 C 5.539662 4.938894 3.764966 2.455422 2.420930 25 C 4.155421 3.758403 2.487088 3.722705 1.400266 26 C 3.861096 6.236573 5.760362 10.324600 6.780061 27 C 4.887742 7.254504 6.588926 10.604585 7.422734 28 C 6.137822 8.539372 7.938889 11.952580 8.804186 29 C 6.574853 8.973953 8.562233 12.974740 9.576887 30 C 5.853876 8.177492 7.947014 12.754533 9.093688 31 C 4.505682 6.812034 6.585290 11.493621 7.752670 32 H 6.794388 8.027872 7.129951 8.996491 7.234731 33 H 5.689539 7.596716 7.198250 11.304655 8.074390 34 H 2.498509 4.254632 3.238594 7.131617 3.837382 35 H 2.120639 4.258130 4.328281 9.804375 5.703439 36 H 3.489110 1.079825 2.209507 6.601057 2.936012 37 H 4.817916 2.735735 2.724554 4.588809 2.160536 38 H 6.862122 5.069349 4.649798 2.672808 3.405717 39 H 6.185190 5.879158 4.636419 2.673509 3.405666 40 H 3.775448 4.026351 2.685157 4.598349 2.150295 41 H 4.926458 7.183794 6.342025 9.873599 6.990622 42 H 7.640130 10.040741 9.640467 14.000267 10.650486 43 H 6.487051 8.716781 8.629858 13.627495 9.850513 44 H 3.345118 5.071528 4.942255 9.817394 6.063234 45 H 2.569435 3.921425 3.503309 8.052713 4.427197 46 H 2.756639 4.792212 4.175575 8.556100 5.070417 47 H 2.695592 4.495211 4.396649 9.427635 5.582051 48 H 3.437608 5.711961 5.399993 10.231216 6.522177 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428474 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039697 9.088894 9.052722 7.960461 6.744972 27 C 8.742978 9.662095 9.429796 8.224155 7.130928 28 C 10.124841 11.048125 10.798524 9.574739 8.501743 29 C 10.856417 11.878741 11.758066 10.592763 9.439717 30 C 10.305046 11.424555 11.465034 10.395873 9.157474 31 C 8.941643 10.082134 10.177908 9.157448 7.889945 32 H 8.031666 8.485595 8.196419 7.411256 6.896139 33 H 9.086057 10.059246 10.123000 9.227861 8.162506 34 H 5.161033 6.046578 5.877840 4.761877 3.580781 35 H 6.797584 8.069329 8.395017 7.546214 6.170061 36 H 2.925183 4.245389 5.260726 5.278620 4.282393 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875633 39 H 3.875114 3.408974 2.155312 1.084138 2.150646 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332241 9.136728 8.770688 7.509950 6.517909 42 H 11.935839 12.948635 12.801994 11.617405 10.484475 43 H 11.011483 12.183026 12.309374 11.289512 10.019148 44 H 7.008729 8.169543 8.490059 7.733626 6.498974 45 H 5.361585 6.453554 6.740627 6.028639 4.845855 46 H 6.427401 7.413021 7.282384 6.126795 4.895314 47 H 6.781922 7.935286 8.076628 7.110652 5.798436 48 H 7.826839 8.927752 8.917559 7.806749 6.524777 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385550 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540768 5.471677 6.257572 7.030363 7.084592 33 H 3.038478 3.522511 3.890521 3.874896 3.430502 34 H 3.200153 3.616440 5.002470 5.883954 5.639437 35 H 2.741852 4.021308 4.968896 5.020342 4.064571 36 H 7.287533 8.328399 9.606739 10.007797 9.164802 37 H 8.326324 9.168246 10.531907 11.147200 10.472157 38 H 10.062375 10.680521 12.066672 12.865774 12.364968 39 H 8.198406 8.280135 9.582952 10.695552 10.638782 40 H 5.936268 6.206542 7.557970 8.548052 8.358915 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166664 1.083613 44 H 2.743356 3.986072 4.912565 4.963866 4.030674 45 H 3.457080 4.471202 5.688122 6.112648 5.416165 46 H 3.348605 3.696532 4.803854 5.520242 5.293108 47 H 4.008417 4.732350 5.658981 5.992660 5.437895 48 H 2.668315 3.178567 3.940605 4.284068 3.914607 31 32 33 34 35 31 C 0.000000 32 H 6.387117 0.000000 33 H 2.975615 4.164453 0.000000 34 H 4.435081 4.943917 4.908538 0.000000 35 H 2.795154 7.125471 4.727480 3.521261 0.000000 36 H 7.803579 8.848355 8.522518 5.294933 5.201028 37 H 9.090475 8.495933 9.251868 5.689602 6.804111 38 H 11.009098 9.252752 10.899754 7.070256 8.938499 39 H 9.472687 7.448012 9.512800 5.041740 8.089527 40 H 7.147465 6.504905 7.574945 2.790699 5.628684 41 H 3.371744 5.127960 4.106725 3.184373 4.515702 42 H 3.388299 7.790177 4.636822 6.936790 6.027319 43 H 2.134360 7.878995 3.949434 6.557289 4.532510 44 H 2.796472 5.164340 2.700430 3.627731 2.583761 45 H 4.097985 4.600116 3.801254 2.521772 3.093851 46 H 4.290364 7.312746 6.170764 2.632690 3.062786 47 H 4.443584 8.541670 6.760770 3.904551 2.515625 48 H 3.114264 7.776422 5.645518 3.731949 2.484140 36 37 38 39 40 36 H 0.000000 37 H 2.306177 0.000000 38 H 4.709968 2.464869 0.000000 39 H 6.292950 4.959580 4.301173 0.000000 40 H 4.751900 4.297531 4.959421 2.479880 0.000000 41 H 8.260559 8.870281 10.178164 7.461155 5.545997 42 H 11.070011 12.230301 13.939948 11.681339 9.573532 43 H 9.652053 11.092725 13.090105 11.586805 9.265042 44 H 5.958017 7.007003 8.971821 8.262623 6.071602 45 H 4.827658 5.469933 7.274751 6.601291 4.537787 46 H 5.805259 6.863060 8.440563 6.354899 4.010011 47 H 5.388783 6.970708 8.869156 7.527230 5.132102 48 H 6.710799 8.106389 9.919702 8.072553 5.681633 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479965 5.961036 4.502697 0.000000 45 H 4.552117 7.167961 6.064813 1.778415 0.000000 46 H 3.525015 6.483678 6.129876 4.755637 4.375150 47 H 4.897467 6.913623 6.022620 4.918735 4.847409 48 H 3.518078 5.187045 4.626104 4.443806 4.750876 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361370 0.0722601 0.0650453 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9196194956 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000054 0.000024 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1885. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 3228 384. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 1278 224. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 A.U. after 4 cycles NFock= 4 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 0.000000002 -0.000003348 -0.000001509 2 9 -0.000001012 -0.000001410 -0.000000307 3 9 0.000001377 0.000003419 0.000001106 4 8 0.000000625 0.000001008 0.000000237 5 7 -0.000002448 0.000000985 0.000001196 6 7 -0.000002328 0.000001522 0.000001382 7 7 -0.000003210 0.000002507 0.000002327 8 7 0.000000641 -0.000000924 -0.000000531 9 7 0.000001203 0.000001246 0.000000145 10 6 -0.000002863 0.000002606 0.000001923 11 6 -0.000002939 0.000001107 0.000001480 12 6 -0.000001377 -0.000000248 0.000000305 13 6 -0.000000255 -0.000000092 0.000000068 14 6 0.000000887 -0.000000975 -0.000000741 15 6 0.000002027 -0.000000910 -0.000001050 16 6 0.000000487 -0.000002054 -0.000000878 17 6 0.000000093 -0.000003263 -0.000001456 18 6 0.000000479 -0.000001681 -0.000000971 19 6 0.000001108 0.000000687 -0.000000003 20 6 0.000000543 -0.000001114 -0.000000672 21 6 0.000000062 -0.000001769 -0.000000874 22 6 0.000000215 -0.000001168 -0.000000638 23 6 0.000000953 0.000000054 -0.000000201 24 6 0.000001370 0.000000769 -0.000000153 25 6 0.000001266 0.000000096 -0.000000357 26 6 0.000000105 0.000000542 0.000000167 27 6 0.000000758 0.000001699 0.000000592 28 6 0.000000637 0.000002286 0.000000741 29 6 0.000000368 0.000001482 0.000000542 30 6 -0.000000314 0.000000216 0.000000287 31 6 -0.000000510 -0.000000142 -0.000000060 32 1 -0.000003178 0.000003291 0.000002496 33 1 -0.000002850 0.000001069 0.000001313 34 1 0.000000516 0.000000616 0.000000131 35 1 0.000000198 -0.000001872 -0.000000951 36 1 -0.000000095 -0.000003839 -0.000001690 37 1 -0.000000504 -0.000002722 -0.000001070 38 1 -0.000000190 -0.000001653 -0.000000669 39 1 0.000001983 0.000001703 0.000000148 40 1 0.000001688 0.000000611 -0.000000258 41 1 0.000001058 0.000002388 0.000000735 42 1 0.000000347 0.000001879 0.000000757 43 1 -0.000000756 -0.000000382 0.000000081 44 1 -0.000002151 -0.000000995 0.000000170 45 1 -0.000001703 -0.000000667 0.000000254 46 1 0.000002686 -0.000000156 -0.000000876 47 1 0.000002677 -0.000001794 -0.000001635 48 1 0.000002325 -0.000000609 -0.000001034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003839 RMS 0.000001446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000287 RMS 0.000000062 Search for a local minimum. Step number 68 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 68 DE= 1.59D-11 DEPred=-2.98D-11 R=-5.34D-01 Trust test=-5.34D-01 RLast= 1.59D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00170 0.00209 0.00286 0.00327 0.00680 Eigenvalues --- 0.00854 0.00999 0.01281 0.01425 0.01645 Eigenvalues --- 0.01717 0.01816 0.01896 0.02093 0.02102 Eigenvalues --- 0.02151 0.02160 0.02192 0.02197 0.02204 Eigenvalues --- 0.02207 0.02212 0.02224 0.02234 0.02241 Eigenvalues --- 0.02265 0.02273 0.02280 0.02298 0.02440 Eigenvalues --- 0.02489 0.02526 0.03003 0.03796 0.04578 Eigenvalues --- 0.04796 0.05147 0.05425 0.05549 0.05587 Eigenvalues --- 0.05666 0.06023 0.06639 0.06875 0.07422 Eigenvalues --- 0.07847 0.08414 0.08652 0.09481 0.12658 Eigenvalues --- 0.14933 0.15528 0.15940 0.15962 0.15987 Eigenvalues --- 0.16000 0.16003 0.16004 0.16008 0.16012 Eigenvalues --- 0.16030 0.16064 0.16220 0.17173 0.17543 Eigenvalues --- 0.18896 0.19802 0.21708 0.21987 0.22038 Eigenvalues --- 0.22748 0.22961 0.23365 0.23703 0.24148 Eigenvalues --- 0.24624 0.24663 0.24891 0.24946 0.24990 Eigenvalues --- 0.25100 0.25481 0.25940 0.26118 0.27520 Eigenvalues --- 0.28796 0.29417 0.29615 0.30723 0.31346 Eigenvalues --- 0.33250 0.34236 0.34366 0.34571 0.34629 Eigenvalues --- 0.34724 0.34932 0.34996 0.35409 0.35452 Eigenvalues --- 0.35494 0.35517 0.35546 0.35590 0.35616 Eigenvalues --- 0.35718 0.35821 0.36096 0.36318 0.37700 Eigenvalues --- 0.38690 0.39521 0.40323 0.42360 0.42559 Eigenvalues --- 0.43136 0.43747 0.45835 0.46131 0.46637 Eigenvalues --- 0.46937 0.47069 0.47105 0.47585 0.47753 Eigenvalues --- 0.48055 0.49412 0.50412 0.52190 0.52487 Eigenvalues --- 0.53220 0.53724 0.54207 0.56401 0.60062 Eigenvalues --- 0.64962 0.68264 1.30880 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-8.04270720D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.48326 0.51674 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002422 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 -0.00000 0.00000 3.27811 R2 3.24509 -0.00000 0.00000 0.00000 0.00000 3.24509 R3 2.55847 -0.00000 0.00000 0.00000 0.00000 2.55847 R4 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 0.00000 0.00000 0.00000 0.00000 2.65472 R6 1.84069 0.00000 0.00000 -0.00000 0.00000 1.84069 R7 2.54744 0.00000 0.00000 0.00000 0.00000 2.54744 R8 2.54279 -0.00000 -0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 -0.00000 -0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R11 2.56916 -0.00000 -0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 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0.00000 -0.00022 D98 -3.13421 -0.00000 -0.00000 -0.00000 -0.00000 -3.13421 D99 3.13807 0.00000 0.00000 0.00000 0.00000 3.13807 D100 0.00408 -0.00000 -0.00000 -0.00000 -0.00000 0.00408 D101 -3.11013 0.00000 0.00000 0.00000 0.00000 -3.11013 D102 0.02546 0.00000 0.00000 -0.00000 0.00000 0.02546 D103 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D104 3.13583 0.00000 0.00000 -0.00000 0.00000 3.13583 D105 -0.02050 0.00000 -0.00000 0.00000 -0.00000 -0.02050 D106 3.10838 -0.00000 -0.00000 -0.00000 -0.00000 3.10838 D107 -3.13041 0.00000 -0.00000 0.00000 -0.00000 -3.13041 D108 -0.00154 -0.00000 -0.00000 -0.00000 -0.00000 -0.00154 D109 3.14065 0.00000 0.00000 -0.00000 0.00000 3.14065 D110 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D111 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D112 -3.13437 0.00000 0.00000 0.00000 0.00000 -3.13437 D113 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14079 D114 -0.00006 -0.00000 -0.00000 0.00000 -0.00000 -0.00006 D115 -0.00135 -0.00000 -0.00000 -0.00000 -0.00000 -0.00135 D116 3.13938 -0.00000 -0.00000 -0.00000 -0.00000 3.13938 D117 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D118 3.14050 -0.00000 0.00000 0.00000 0.00000 3.14050 D119 -3.14066 -0.00000 -0.00000 0.00000 -0.00000 -3.14066 D120 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 D121 3.13044 -0.00000 0.00000 -0.00000 0.00000 3.13044 D122 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D123 -0.01003 -0.00000 0.00000 -0.00000 -0.00000 -0.01003 D124 -3.13907 0.00000 0.00000 0.00000 0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.682091D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963049 7.943667 6.660946 2 9 0 -2.017629 10.800372 2.891124 3 9 0 2.343931 9.541026 -0.062673 4 8 0 1.107469 8.410679 4.434448 5 7 0 1.136144 11.165385 5.059627 6 7 0 2.178843 10.894605 5.869990 7 7 0 2.712409 12.542390 4.419268 8 7 0 -0.481840 7.355698 6.489846 9 7 0 3.710792 4.229999 12.044738 10 6 0 3.096921 11.744535 5.450735 11 6 0 1.473340 12.143694 4.199501 12 6 0 -0.086400 10.390983 5.135924 13 6 0 -0.045355 9.171872 4.179310 14 6 0 -1.329323 8.305117 4.363567 15 6 0 -1.300533 7.076319 3.444790 16 6 0 -1.461615 7.858349 5.796300 17 6 0 -2.194840 7.254285 8.033344 18 6 0 -0.875557 7.013310 7.768706 19 6 0 2.937358 4.702961 11.324594 20 6 0 0.107872 6.426484 8.697201 21 6 0 -0.142395 6.376781 10.074663 22 6 0 0.779886 5.809650 10.939791 23 6 0 1.975701 5.289829 10.430396 24 6 0 2.242075 5.342114 9.058063 25 6 0 1.310290 5.908321 8.200769 26 6 0 0.057528 9.665800 2.741239 27 6 0 1.171734 9.358328 1.961517 28 6 0 1.260271 9.850195 0.668263 29 6 0 0.278757 10.647967 0.102632 30 6 0 -0.837668 10.960966 0.871632 31 6 0 -0.925919 10.468048 2.162610 32 1 0 4.074868 11.795191 5.907741 33 1 0 0.791951 12.527168 3.452270 34 1 0 0.984173 7.984370 5.301532 35 1 0 -2.195668 8.924076 4.116270 36 1 0 -2.751492 7.048892 8.935549 37 1 0 -1.056082 6.799215 10.478829 38 1 0 0.585239 5.774244 12.005616 39 1 0 3.171140 4.938431 8.671756 40 1 0 1.505868 5.946603 7.135442 41 1 0 1.964093 8.743469 2.368316 42 1 0 0.391094 11.011735 -0.911549 43 1 0 -1.638646 11.580992 0.486642 44 1 0 -0.933321 11.037687 4.900439 45 1 0 -0.173312 10.049992 6.169141 46 1 0 -0.411208 6.478190 3.653668 47 1 0 -2.187144 6.460168 3.608860 48 1 0 -1.280109 7.382856 2.396578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823499 0.000000 3 F 8.713360 5.416095 0.000000 4 O 4.663101 4.225958 4.799023 0.000000 5 N 5.454087 3.844727 5.507745 2.824903 0.000000 6 N 5.981028 5.147126 6.087358 3.062436 1.348047 7 N 7.640955 5.267173 5.406640 4.432505 2.188793 8 N 2.555656 5.212986 7.462985 2.804202 4.379168 9 N 9.344340 12.640145 13.291528 9.064871 10.174486 10 C 7.254959 5.796695 5.984991 4.013148 2.081592 11 C 6.586385 3.962730 5.069314 3.758252 1.345588 12 C 4.073101 2.989376 5.801236 2.416401 1.449184 13 C 4.022429 2.863791 4.882559 1.404818 2.478910 14 C 2.842122 2.977944 5.883185 2.440107 3.839812 15 C 3.722890 3.832669 5.626651 2.925477 5.026486 16 C 1.734703 4.171894 7.186177 2.959713 4.269370 17 C 1.717227 6.248885 9.559033 5.019417 5.935920 18 C 2.539747 6.279886 8.836569 4.123386 5.350306 19 C 8.189419 11.526220 12.386642 8.035533 9.179167 20 C 3.984813 7.573584 9.562203 4.807004 6.061886 21 C 4.697306 8.642216 10.906871 6.124616 7.050955 22 C 6.072240 9.874939 11.722782 7.013712 7.961604 23 C 6.755950 10.156446 11.327523 6.815051 8.004509 24 C 6.293454 9.271936 10.041368 5.664030 7.149898 25 C 4.977460 7.949813 9.085672 4.526379 6.126484 26 C 5.239631 2.369810 3.620101 2.354711 2.964303 27 C 6.417346 3.621561 2.346225 2.649067 3.586783 28 C 7.575191 4.072907 1.343195 4.034811 4.585761 29 C 7.799617 3.615565 2.348954 4.945387 5.057137 30 C 6.865676 2.344451 3.607177 4.793869 4.634332 31 C 5.545938 1.353885 4.062410 3.678136 3.623686 32 H 8.058152 6.870819 6.612356 4.736134 3.122827 33 H 6.738257 3.345213 4.866263 4.243785 2.134601 34 H 4.174951 4.769775 5.748636 0.974052 3.193817 35 H 2.832923 2.247925 6.200979 3.357905 4.124847 36 H 2.453405 7.151729 10.636826 6.083252 6.861632 37 H 4.418429 8.631749 11.410560 6.619087 7.296371 38 H 6.772166 10.728972 12.764217 8.034059 8.809918 39 H 7.120609 9.731464 9.907493 5.854061 7.480884 40 H 4.917786 7.347676 8.089195 3.677738 5.628621 41 H 6.583546 4.512016 2.586519 2.261295 3.714072 42 H 8.832100 4.506323 2.587884 5.988186 6.019440 43 H 7.287400 2.556273 4.508229 5.759966 5.365108 44 H 4.097821 2.295515 6.132932 3.359039 2.079503 45 H 3.530029 3.835358 6.740257 2.708672 2.046900 46 H 4.207521 4.673685 5.548238 2.578859 5.132331 47 H 3.481096 4.402414 6.595641 3.916703 5.940373 48 H 4.618618 3.530996 4.882549 3.303008 5.218969 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470718 6.433685 0.000000 9 N 9.213650 11.324329 7.629219 0.000000 10 C 1.319479 1.359539 5.757532 10.016285 0.000000 11 C 2.201929 1.320056 5.656263 11.365760 2.088283 12 C 2.433889 3.602149 3.347003 10.005404 3.473434 13 C 3.282266 4.361564 2.971125 10.019766 4.255469 14 C 4.613240 5.856038 2.478041 10.050360 5.709918 15 C 5.706747 6.850639 3.165545 10.352489 6.719648 16 C 4.741014 6.423312 1.301393 8.886039 6.000175 17 C 6.087785 8.068872 2.308038 7.753327 7.405062 18 C 5.291401 7.393440 1.381205 6.860457 6.598337 19 C 8.286405 10.449440 6.488661 1.157800 9.171230 20 C 5.678569 7.904975 2.466499 5.386240 6.910544 21 C 6.593796 8.840143 3.731543 4.830830 7.790164 22 C 7.315512 9.569830 4.876907 3.508051 8.409592 23 C 7.228560 9.448600 5.082840 2.596128 8.229058 24 C 6.402965 8.578089 4.250879 3.509153 7.398282 25 C 5.572247 7.763798 2.869475 4.832730 6.694485 26 C 3.974798 4.258983 4.436163 11.377582 4.571697 27 C 4.318632 4.307258 5.220210 11.593874 4.644887 28 C 5.384471 4.840109 6.568736 12.923461 5.462036 29 C 6.077300 5.305171 7.225928 13.985102 6.143836 30 C 5.838436 5.262097 6.684976 13.814221 6.087952 31 C 4.854500 4.757398 5.348729 12.572542 5.350180 32 H 2.099379 2.151779 6.388390 9.748201 1.080648 33 H 3.230186 2.150226 6.131355 12.296063 3.149486 34 H 3.196850 4.953861 1.989098 8.185388 4.315647 35 H 5.108313 6.105180 3.321277 10.944462 6.143881 36 H 6.963861 8.968251 3.350659 7.705474 8.270243 37 H 6.962639 9.159905 4.068343 5.637023 8.184457 38 H 8.148838 10.386786 5.836384 3.486446 9.215171 39 H 6.656617 8.724350 4.893687 3.488568 7.530175 40 H 5.151406 7.234483 2.520580 5.648859 6.243853 41 H 4.115243 4.381573 4.989540 10.819220 4.448708 42 H 7.014203 6.012405 8.301160 14.995923 6.952492 43 H 6.635118 5.943190 7.431673 14.705209 6.862548 44 H 3.262831 3.973286 4.035727 10.906576 4.128596 45 H 2.517041 4.195413 2.730798 9.136806 3.752600 46 H 5.578994 6.864230 2.969665 9.615368 6.578056 47 H 6.621086 7.852121 3.465561 10.532015 7.696647 48 H 6.030035 6.830246 4.170468 11.310905 6.892787 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337449 1.550170 0.000000 14 C 4.755681 2.547985 1.560060 0.000000 15 C 5.825998 3.914211 2.550751 1.534577 0.000000 16 C 5.433958 2.956611 2.519085 1.506594 2.483368 17 C 7.215276 4.762293 4.811549 3.914158 4.678278 18 C 6.676629 4.354650 4.269940 3.670101 4.345207 19 C 10.405518 8.932880 8.939957 8.923900 9.256558 20 C 7.401371 5.332700 5.288853 4.937122 5.476651 21 C 8.389601 6.364597 6.525115 6.143606 6.766524 22 C 9.275370 7.444725 7.595371 7.343217 7.880839 23 C 9.276415 7.635802 7.630924 7.538008 7.919845 24 C 8.393930 6.804120 6.610719 6.600952 6.860494 25 C 7.410573 5.606984 5.353566 5.237968 5.549770 26 C 3.204841 2.506216 1.524008 2.531158 3.007446 27 C 3.585778 3.567371 2.536667 3.624139 3.676924 28 C 4.216061 4.697442 3.806866 4.769542 4.686279 29 C 4.522009 5.053059 4.347782 5.121565 5.140121 30 C 4.220701 4.367319 3.843092 4.414620 4.682507 31 C 3.565552 3.090522 2.553928 3.112108 3.645291 32 H 3.131690 4.459109 5.181266 6.615917 7.564973 33 H 1.081526 2.858230 3.533792 4.812066 5.838691 34 H 4.330558 2.639193 1.931184 2.516926 3.080897 35 H 4.882057 2.764149 2.165461 1.093078 2.160176 36 H 8.138572 5.719217 5.869585 4.950120 5.679302 37 H 8.625043 6.510584 6.806982 6.303874 7.043738 38 H 10.114051 8.304098 8.555266 8.274767 8.862238 39 H 8.648664 7.269387 6.960599 7.081613 7.203305 40 H 6.857458 5.126977 4.641914 4.613478 4.772112 41 H 3.893020 3.818177 2.738816 3.875534 3.820467 42 H 5.345598 6.097972 5.430693 6.173529 6.109566 43 H 4.877132 5.043948 4.688095 5.085035 5.399726 44 H 2.739814 1.091309 2.188556 2.812825 4.236296 45 H 3.312783 1.091497 2.178737 2.764244 4.187534 46 H 5.995614 4.196729 2.768767 2.164384 1.091919 47 H 6.786049 4.711300 3.502286 2.170087 1.092080 48 H 5.787710 4.240021 2.811286 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737537 6.609163 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715907 3.024818 2.502026 3.721408 1.400894 22 C 5.973022 4.402657 3.774264 2.455102 2.421011 23 C 6.315638 5.195995 4.264347 1.438328 2.790114 24 C 5.539662 4.938893 3.764966 2.455422 2.420930 25 C 4.155422 3.758402 2.487088 3.722705 1.400266 26 C 3.861098 6.236581 5.760363 10.324591 6.780058 27 C 4.887742 7.254509 6.588927 10.604578 7.422732 28 C 6.137823 8.539377 7.938889 11.952574 8.804184 29 C 6.574855 8.973960 8.562234 12.974733 9.576885 30 C 5.853879 8.177501 7.947016 12.754524 9.093685 31 C 4.505686 6.812045 6.585291 11.493611 7.752667 32 H 6.794394 8.027904 7.129956 8.996441 7.234719 33 H 5.689544 7.596740 7.198252 11.304622 8.074380 34 H 2.498510 4.254638 3.238595 7.131610 3.837379 35 H 2.120639 4.258131 4.328280 9.804372 5.703437 36 H 3.489110 1.079825 2.209507 6.601056 2.936011 37 H 4.817914 2.735736 2.724553 4.588809 2.160536 38 H 6.862121 5.069349 4.649797 2.672808 3.405716 39 H 6.185191 5.879157 4.636419 2.673509 3.405666 40 H 3.775451 4.026351 2.685158 4.598349 2.150295 41 H 4.926458 7.183797 6.342025 9.873595 6.990620 42 H 7.640132 10.040747 9.640468 14.000260 10.650484 43 H 6.487055 8.716792 8.629860 13.627485 9.850511 44 H 3.345124 5.071553 4.942256 9.817366 6.063223 45 H 2.569442 3.921454 3.503311 8.052683 4.427184 46 H 2.756640 4.792205 4.175585 8.556135 5.070438 47 H 2.695588 4.495191 4.396651 9.427664 5.582064 48 H 3.437607 5.711952 5.399998 10.231243 6.522192 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428474 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039697 9.088892 9.052715 7.960451 6.744963 27 C 8.742980 9.662094 9.429791 8.224146 7.130919 28 C 10.124842 11.048124 10.798519 9.574731 8.501736 29 C 10.856417 11.878739 11.758060 10.592754 9.439710 30 C 10.305044 11.424551 11.465026 10.395863 9.157467 31 C 8.941642 10.082130 10.177900 9.157438 7.889937 32 H 8.031669 8.485584 8.196380 7.411198 6.896093 33 H 9.086053 10.059233 10.122973 9.227826 8.162478 34 H 5.161034 6.046578 5.877833 4.761865 3.580769 35 H 6.797580 8.069325 8.395014 7.546214 6.170061 36 H 2.925184 4.245389 5.260725 5.278618 4.282391 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875633 39 H 3.875114 3.408974 2.155312 1.084138 2.150646 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332244 9.136730 8.770684 7.509941 6.517901 42 H 11.935839 12.948633 12.801988 11.617396 10.484469 43 H 11.011481 12.183021 12.309366 11.289502 10.019140 44 H 7.008723 8.169529 8.490036 7.733597 6.498950 45 H 5.361579 6.453540 6.740601 6.028605 4.845825 46 H 6.427419 7.413045 7.282416 6.126832 4.895348 47 H 6.781929 7.935300 8.076653 7.110685 5.798465 48 H 7.826849 8.927767 8.917583 7.806778 6.524802 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540763 5.471670 6.257562 7.030353 7.084584 33 H 3.038481 3.522517 3.890527 3.874899 3.430502 34 H 3.200153 3.616440 5.002471 5.883954 5.639437 35 H 2.741853 4.021309 4.968899 5.020345 4.064574 36 H 7.287543 8.328405 9.606745 10.007806 9.164814 37 H 8.326328 9.168251 10.531911 11.147203 10.472159 38 H 10.062374 10.680522 12.066673 12.865773 12.364965 39 H 8.198392 8.280122 9.582940 10.695540 10.638769 40 H 5.936256 6.206529 7.557959 8.548043 8.358906 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166665 1.083613 44 H 2.743356 3.986072 4.912565 4.963866 4.030673 45 H 3.457080 4.471202 5.688122 6.112648 5.416165 46 H 3.348597 3.696522 4.803843 5.520231 5.293097 47 H 4.008416 4.732349 5.658980 5.992659 5.437894 48 H 2.668314 3.178569 3.940605 4.284064 3.914600 31 32 33 34 35 31 C 0.000000 32 H 6.387111 0.000000 33 H 2.975614 4.164453 0.000000 34 H 4.435081 4.943910 4.908537 0.000000 35 H 2.795156 7.125467 4.727477 3.521261 0.000000 36 H 7.803592 8.848399 8.522550 5.294940 5.201030 37 H 9.090477 8.495955 9.251875 5.689607 6.804105 38 H 11.009095 9.252750 10.899745 7.070258 8.938494 39 H 9.472674 7.447930 9.512755 5.041724 8.089527 40 H 7.147455 6.504843 7.574910 2.790678 5.628686 41 H 3.371744 5.127954 4.106732 3.184373 4.515703 42 H 3.388299 7.790167 4.636824 6.936790 6.027322 43 H 2.134360 7.878987 3.949431 6.557289 4.532513 44 H 2.796472 5.164341 2.700428 3.627727 2.583756 45 H 4.097985 4.600118 3.801253 2.521767 3.093847 46 H 4.290356 7.312744 6.170761 2.632702 3.062786 47 H 4.443582 8.541669 6.760770 3.904558 2.515627 48 H 3.114258 7.776422 5.645518 3.731962 2.484139 36 37 38 39 40 36 H 0.000000 37 H 2.306180 0.000000 38 H 4.709969 2.464869 0.000000 39 H 6.292948 4.959580 4.301173 0.000000 40 H 4.751898 4.297531 4.959421 2.479880 0.000000 41 H 8.260562 8.870287 10.178167 7.461142 5.545982 42 H 11.070019 12.230304 13.939948 11.681328 9.573523 43 H 9.652067 11.092726 13.090101 11.586792 9.265033 44 H 5.958049 7.007006 8.971811 8.262588 6.071574 45 H 4.827694 5.469939 7.274741 6.601250 4.537750 46 H 5.805247 6.863070 8.440585 6.354942 4.010051 47 H 5.388757 6.970704 8.869166 7.527271 5.132140 48 H 6.710785 8.106392 9.919715 8.072589 5.681665 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479966 5.961036 4.502696 0.000000 45 H 4.552117 7.167961 6.064813 1.778415 0.000000 46 H 3.525007 6.483666 6.129866 4.755634 4.375153 47 H 4.897466 6.913622 6.022618 4.918732 4.847410 48 H 3.518084 5.187041 4.626095 4.443802 4.750878 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361366 0.0722604 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9197406057 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000032 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1115. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 1278 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1115. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1216 609. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000036 -0.000003302 -0.000001523 2 9 -0.000001055 -0.000001429 -0.000000324 3 9 0.000001363 0.000003446 0.000001126 4 8 0.000000510 0.000001018 0.000000298 5 7 -0.000002231 0.000000843 0.000001040 6 7 -0.000002332 0.000001581 0.000001482 7 7 -0.000003292 0.000002501 0.000002086 8 7 0.000000613 -0.000001205 -0.000000652 9 7 0.000001195 0.000001187 0.000000141 10 6 -0.000002983 0.000002533 0.000002136 11 6 -0.000002799 0.000001438 0.000001490 12 6 -0.000001628 -0.000000321 0.000000356 13 6 -0.000000019 0.000000032 0.000000008 14 6 0.000000624 -0.000001259 -0.000000770 15 6 0.000002181 -0.000000934 -0.000001117 16 6 0.000000456 -0.000001703 -0.000000953 17 6 0.000000194 -0.000003005 -0.000001408 18 6 0.000000448 -0.000001800 -0.000000881 19 6 0.000001346 0.000000576 0.000000223 20 6 0.000000607 -0.000001138 -0.000000715 21 6 0.000000068 -0.000001716 -0.000000923 22 6 0.000000036 -0.000001056 -0.000000516 23 6 0.000000808 0.000000131 -0.000000329 24 6 0.000001448 0.000000700 -0.000000365 25 6 0.000001151 0.000000150 -0.000000340 26 6 0.000000081 0.000000518 0.000000211 27 6 0.000000655 0.000001809 0.000000604 28 6 0.000000778 0.000002211 0.000000795 29 6 0.000000259 0.000001485 0.000000577 30 6 -0.000000365 0.000000242 0.000000189 31 6 -0.000000368 -0.000000250 0.000000076 32 1 -0.000003192 0.000003323 0.000002499 33 1 -0.000002831 0.000000971 0.000001352 34 1 0.000000567 0.000000649 0.000000102 35 1 0.000000183 -0.000001944 -0.000000927 36 1 -0.000000074 -0.000003801 -0.000001699 37 1 -0.000000457 -0.000002702 -0.000001062 38 1 -0.000000153 -0.000001643 -0.000000647 39 1 0.000001991 0.000001629 0.000000154 40 1 0.000001674 0.000000568 -0.000000225 41 1 0.000001082 0.000002403 0.000000734 42 1 0.000000347 0.000001881 0.000000730 43 1 -0.000000763 -0.000000395 0.000000051 44 1 -0.000002065 -0.000001007 0.000000206 45 1 -0.000001688 -0.000000660 0.000000222 46 1 0.000002620 -0.000000164 -0.000000894 47 1 0.000002661 -0.000001784 -0.000001636 48 1 0.000002316 -0.000000607 -0.000000983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003801 RMS 0.000001441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000432 RMS 0.000000081 Search for a local minimum. Step number 69 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 69 DE= 1.05D-11 DEPred=-2.68D-11 R=-3.90D-01 Trust test=-3.90D-01 RLast= 8.69D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00106 0.00275 0.00323 0.00458 0.00687 Eigenvalues --- 0.00850 0.01051 0.01286 0.01374 0.01635 Eigenvalues --- 0.01697 0.01817 0.01901 0.02101 0.02111 Eigenvalues --- 0.02153 0.02160 0.02192 0.02196 0.02202 Eigenvalues --- 0.02211 0.02215 0.02223 0.02234 0.02240 Eigenvalues --- 0.02265 0.02274 0.02276 0.02311 0.02440 Eigenvalues --- 0.02489 0.02525 0.03005 0.03713 0.04570 Eigenvalues --- 0.04824 0.05202 0.05403 0.05546 0.05636 Eigenvalues --- 0.05669 0.05988 0.06658 0.06924 0.07256 Eigenvalues --- 0.07929 0.08451 0.08611 0.09473 0.12655 Eigenvalues --- 0.15115 0.15571 0.15932 0.15968 0.15988 Eigenvalues --- 0.16000 0.16003 0.16004 0.16007 0.16011 Eigenvalues --- 0.16023 0.16064 0.16228 0.17219 0.17715 Eigenvalues --- 0.18905 0.19579 0.21682 0.22030 0.22091 Eigenvalues --- 0.22931 0.23005 0.23522 0.23722 0.24105 Eigenvalues --- 0.24635 0.24677 0.24907 0.24937 0.24982 Eigenvalues --- 0.25145 0.25524 0.25883 0.26016 0.27647 Eigenvalues --- 0.28982 0.29464 0.29597 0.30694 0.31274 Eigenvalues --- 0.33229 0.34262 0.34310 0.34559 0.34620 Eigenvalues --- 0.34695 0.34905 0.34958 0.35412 0.35449 Eigenvalues --- 0.35492 0.35524 0.35545 0.35584 0.35613 Eigenvalues --- 0.35712 0.35808 0.36094 0.36286 0.37624 Eigenvalues --- 0.38593 0.39494 0.40419 0.42535 0.42558 Eigenvalues --- 0.43188 0.43780 0.45834 0.46054 0.46603 Eigenvalues --- 0.46875 0.46954 0.47077 0.47456 0.47721 Eigenvalues --- 0.48047 0.49260 0.50403 0.52063 0.52432 Eigenvalues --- 0.53321 0.53733 0.54168 0.56460 0.60074 Eigenvalues --- 0.64978 0.68289 1.30719 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-1.39757204D-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: 0.51542 0.48458 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001950 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 -0.00000 -0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 0.00000 -0.00000 0.00000 0.00000 3.24509 R3 2.55847 0.00000 -0.00000 0.00000 -0.00000 2.55847 R4 2.53827 0.00000 -0.00000 0.00000 0.00000 2.53827 R5 2.65472 -0.00000 -0.00000 0.00000 -0.00000 2.65472 R6 1.84069 -0.00000 -0.00000 0.00000 -0.00000 1.84069 R7 2.54744 0.00000 -0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 -0.00000 0.00000 -0.00000 0.00000 2.54279 R9 2.73856 0.00000 0.00000 -0.00000 0.00000 2.73856 R10 2.49345 -0.00000 -0.00000 0.00000 -0.00000 2.49345 R11 2.56916 0.00000 0.00000 -0.00000 0.00000 2.56916 R12 2.49454 -0.00000 -0.00000 0.00000 -0.00000 2.49454 R13 2.45928 0.00000 0.00000 0.00000 0.00000 2.45928 R14 2.61010 -0.00000 -0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 -0.00000 0.00000 -0.00000 -0.00000 2.18792 R16 2.04213 0.00000 -0.00000 0.00000 -0.00000 2.04213 R17 2.04379 -0.00000 -0.00000 0.00000 0.00000 2.04379 R18 2.92940 0.00000 -0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 -0.00000 -0.00000 0.00000 0.00000 2.06227 R20 2.06263 -0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.94809 0.00000 0.00000 -0.00000 0.00000 2.94809 R22 2.87996 -0.00000 -0.00000 0.00000 -0.00000 2.87996 R23 2.89993 0.00000 -0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 -0.00000 -0.00000 0.00000 -0.00000 2.84705 R25 2.06562 -0.00000 -0.00000 0.00000 -0.00000 2.06562 R26 2.06343 -0.00000 -0.00000 0.00000 -0.00000 2.06343 R27 2.06373 -0.00000 0.00000 0.00000 0.00000 2.06373 R28 2.06416 -0.00000 -0.00000 0.00000 0.00000 2.06416 R29 2.58320 -0.00000 0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 -0.00000 -0.00000 0.00000 -0.00000 2.04057 R31 2.78605 -0.00000 0.00000 -0.00000 -0.00000 2.78605 R32 2.71805 0.00000 -0.00000 0.00000 0.00000 2.71805 R33 2.64731 -0.00000 0.00000 -0.00000 -0.00000 2.64731 R34 2.64612 -0.00000 -0.00000 -0.00000 -0.00000 2.64612 R35 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04983 -0.00000 -0.00000 0.00000 0.00000 2.04983 R37 2.64540 0.00000 0.00000 0.00000 0.00000 2.64540 R38 2.04852 0.00000 -0.00000 0.00000 0.00000 2.04852 R39 2.64358 0.00000 -0.00000 0.00000 0.00000 2.64358 R40 2.62105 0.00000 0.00000 -0.00000 0.00000 2.62105 R41 2.04872 0.00000 -0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63477 -0.00000 0.00000 0.00000 0.00000 2.63477 R44 2.63587 -0.00000 -0.00000 0.00000 -0.00000 2.63587 R45 2.62003 -0.00000 -0.00000 -0.00000 -0.00000 2.62003 R46 2.04525 -0.00000 0.00000 -0.00000 0.00000 2.04525 R47 2.61831 0.00000 0.00000 -0.00000 0.00000 2.61831 R48 2.62919 0.00000 -0.00000 0.00000 -0.00000 2.62919 R49 2.04712 0.00000 0.00000 -0.00000 0.00000 2.04712 R50 2.61669 0.00000 0.00000 -0.00000 0.00000 2.61669 R51 2.04773 0.00000 -0.00000 0.00000 -0.00000 2.04773 A1 1.56221 -0.00000 -0.00000 -0.00000 -0.00000 1.56221 A2 1.87019 0.00000 0.00000 0.00000 0.00000 1.87019 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11010 0.00000 -0.00000 0.00000 0.00000 2.11010 A5 2.25696 -0.00000 0.00000 -0.00000 -0.00000 2.25696 A6 1.79034 -0.00000 0.00000 -0.00000 -0.00000 1.79034 A7 1.78701 -0.00000 -0.00000 -0.00000 -0.00000 1.78701 A8 1.95473 0.00000 -0.00000 -0.00000 -0.00000 1.95473 A9 2.00678 0.00000 0.00000 0.00000 0.00000 2.00678 A10 2.12408 -0.00000 0.00000 -0.00000 0.00000 2.12408 A11 2.15231 -0.00000 -0.00000 0.00000 -0.00000 2.15231 A12 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.14307 -0.00000 -0.00000 0.00000 -0.00000 2.14307 A14 2.21343 0.00000 0.00000 -0.00000 0.00000 2.21343 A15 1.94488 0.00000 -0.00000 0.00000 -0.00000 1.94488 A16 1.90357 -0.00000 0.00000 -0.00000 -0.00000 1.90357 A17 1.85871 -0.00000 -0.00000 0.00000 -0.00000 1.85871 A18 1.93203 -0.00000 0.00000 -0.00000 0.00000 1.93203 A19 1.91832 -0.00000 -0.00000 0.00000 0.00000 1.91832 A20 1.90455 0.00000 0.00000 -0.00000 -0.00000 1.90455 A21 1.91323 0.00000 -0.00000 0.00000 -0.00000 1.91323 A22 1.93146 0.00000 -0.00000 0.00000 -0.00000 1.93146 A23 1.86668 -0.00000 0.00000 -0.00000 0.00000 1.86668 A24 1.92012 -0.00000 0.00000 -0.00000 0.00000 1.92012 A25 1.90626 0.00000 0.00000 -0.00000 -0.00000 1.90626 A26 1.92525 0.00000 0.00000 0.00000 0.00000 1.92525 A27 1.93770 0.00000 -0.00000 0.00000 -0.00000 1.93770 A28 1.92767 -0.00000 -0.00000 0.00000 -0.00000 1.92767 A29 1.88702 -0.00000 0.00000 -0.00000 0.00000 1.88702 A30 1.91087 0.00000 0.00000 0.00000 0.00000 1.91087 A31 1.91011 -0.00000 0.00000 -0.00000 0.00000 1.91011 A32 1.88964 0.00000 0.00000 -0.00000 0.00000 1.88964 A33 1.91705 -0.00000 0.00000 -0.00000 0.00000 1.91705 A34 1.92474 0.00000 -0.00000 0.00000 -0.00000 1.92474 A35 1.92856 -0.00000 -0.00000 0.00000 -0.00000 1.92856 A36 1.90015 -0.00000 -0.00000 0.00000 -0.00000 1.90015 A37 1.89871 -0.00000 0.00000 -0.00000 -0.00000 1.89871 A38 1.89408 -0.00000 0.00000 0.00000 0.00000 1.89408 A39 1.98777 -0.00000 0.00000 0.00000 0.00000 1.98777 A40 2.13580 0.00000 0.00000 0.00000 0.00000 2.13580 A41 2.15943 -0.00000 -0.00000 -0.00000 -0.00000 2.15943 A42 1.92602 0.00000 0.00000 -0.00000 -0.00000 1.92602 A43 2.11004 -0.00000 -0.00000 0.00000 0.00000 2.11004 A44 2.24687 -0.00000 0.00000 -0.00000 -0.00000 2.24687 A45 1.99397 -0.00000 -0.00000 0.00000 0.00000 1.99397 A46 2.08477 0.00000 -0.00000 0.00000 0.00000 2.08477 A47 2.20435 0.00000 0.00000 -0.00000 -0.00000 2.20435 A48 2.11087 0.00000 0.00000 0.00000 0.00000 2.11087 A49 2.09072 -0.00000 -0.00000 -0.00000 -0.00000 2.09071 A50 2.08159 0.00000 -0.00000 0.00000 0.00000 2.08159 A51 2.10532 0.00000 0.00000 -0.00000 -0.00000 2.10532 A52 2.09789 -0.00000 0.00000 -0.00000 -0.00000 2.09789 A53 2.07982 -0.00000 -0.00000 0.00000 0.00000 2.07982 A54 2.08665 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.831680D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963038 7.943693 6.660954 2 9 0 -2.017633 10.800361 2.891119 3 9 0 2.343940 9.541035 -0.062668 4 8 0 1.107475 8.410686 4.434451 5 7 0 1.136134 11.165395 5.059624 6 7 0 2.178836 10.894622 5.869986 7 7 0 2.712387 12.542413 4.419264 8 7 0 -0.481838 7.355691 6.489845 9 7 0 3.710780 4.229965 12.044732 10 6 0 3.096906 11.744560 5.450730 11 6 0 1.473321 12.143707 4.199499 12 6 0 -0.086405 10.390985 5.135922 13 6 0 -0.045353 9.171873 4.179310 14 6 0 -1.329317 8.305112 4.363566 15 6 0 -1.300518 7.076311 3.444794 16 6 0 -1.461610 7.858350 5.796301 17 6 0 -2.194831 7.254310 8.033353 18 6 0 -0.875553 7.013316 7.768709 19 6 0 2.937349 4.702934 11.324590 20 6 0 0.107873 6.426482 8.697202 21 6 0 -0.142383 6.376799 10.074667 22 6 0 0.779894 5.809660 10.939793 23 6 0 1.975696 5.289810 10.430393 24 6 0 2.242059 5.342076 9.058058 25 6 0 1.310277 5.908291 8.200765 26 6 0 0.057531 9.665800 2.741239 27 6 0 1.171740 9.358333 1.961520 28 6 0 1.260277 9.850199 0.668266 29 6 0 0.278760 10.647964 0.102631 30 6 0 -0.837668 10.960958 0.871628 31 6 0 -0.925920 10.468042 2.162607 32 1 0 4.074854 11.795223 5.907735 33 1 0 0.791929 12.527177 3.452268 34 1 0 0.984178 7.984373 5.301534 35 1 0 -2.195664 8.924066 4.116264 36 1 0 -2.751481 7.048928 8.935562 37 1 0 -1.056058 6.799255 10.478836 38 1 0 0.585256 5.774269 12.005620 39 1 0 3.171113 4.938371 8.671747 40 1 0 1.505846 5.946558 7.135436 41 1 0 1.964102 8.743479 2.368321 42 1 0 0.391097 11.011732 -0.911550 43 1 0 -1.638650 11.580979 0.486636 44 1 0 -0.933330 11.037684 4.900437 45 1 0 -0.173315 10.049995 6.169140 46 1 0 -0.411191 6.478185 3.653679 47 1 0 -2.187127 6.460158 3.608862 48 1 0 -1.280089 7.382844 2.396582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823484 0.000000 3 F 8.713358 5.416095 0.000000 4 O 4.663097 4.225958 4.799023 0.000000 5 N 5.454065 3.844725 5.507742 2.824904 0.000000 6 N 5.981009 5.147124 6.087351 3.062435 1.348047 7 N 7.640932 5.267168 5.406638 4.432510 2.188793 8 N 2.555657 5.212989 7.462987 2.804206 4.379179 9 N 9.344340 12.640153 13.291533 9.064877 10.174513 10 C 7.254940 5.796692 5.984985 4.013150 2.081592 11 C 6.586362 3.962726 5.069314 3.758256 1.345588 12 C 4.073079 2.989377 5.801236 2.416401 1.449184 13 C 4.022420 2.863791 4.882559 1.404818 2.478910 14 C 2.842122 2.977944 5.883186 2.440107 3.839813 15 C 3.722904 3.832671 5.626654 2.925475 5.026486 16 C 1.734703 4.171891 7.186178 2.959714 4.269369 17 C 1.717227 6.248876 9.559033 5.019414 5.935906 18 C 2.539747 6.279884 8.836570 4.123386 5.350307 19 C 8.189419 11.526227 12.386646 8.035538 9.179192 20 C 3.984812 7.573586 9.562205 4.807007 6.061897 21 C 4.697306 8.642212 10.906867 6.124612 7.050951 22 C 6.072240 9.874939 11.722779 7.013709 7.961607 23 C 6.755950 10.156452 11.327527 6.815056 8.004531 24 C 6.293453 9.271947 10.041378 5.664043 7.149936 25 C 4.977459 7.949823 9.085682 4.526393 6.126519 26 C 5.239624 2.369810 3.620101 2.354711 2.964301 27 C 6.417342 3.621561 2.346225 2.649067 3.586780 28 C 7.575187 4.072907 1.343195 4.034811 4.585758 29 C 7.799611 3.615565 2.348954 4.945387 5.057134 30 C 6.865667 2.344451 3.607177 4.793869 4.634329 31 C 5.545928 1.353885 4.062410 3.678136 3.623683 32 H 8.058135 6.870816 6.612348 4.736137 3.122827 33 H 6.738231 3.345208 4.866267 4.243789 2.134601 34 H 4.174948 4.769775 5.748636 0.974052 3.193823 35 H 2.832921 2.247924 6.200978 3.357905 4.124847 36 H 2.453406 7.151718 10.636825 6.083249 6.861614 37 H 4.418430 8.631739 11.410550 6.619076 7.296351 38 H 6.772167 10.728969 12.764211 8.034053 8.809913 39 H 7.120608 9.731479 9.907510 5.854080 7.480936 40 H 4.917785 7.347689 8.089213 3.677764 5.628671 41 H 6.583545 4.512016 2.586519 2.261295 3.714070 42 H 8.832095 4.506323 2.587884 5.988186 6.019436 43 H 7.287391 2.556273 4.508229 5.759966 5.365106 44 H 4.097793 2.295517 6.132934 3.359039 2.079503 45 H 3.530006 3.835360 6.740256 2.708671 2.046900 46 H 4.207534 4.673688 5.548246 2.578859 5.132332 47 H 3.481118 4.402414 6.595643 3.916702 5.940373 48 H 4.618630 3.531001 4.882549 3.303003 5.218967 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470732 6.433698 0.000000 9 N 9.213686 11.324370 7.629219 0.000000 10 C 1.319479 1.359539 5.757546 10.016329 0.000000 11 C 2.201929 1.320056 5.656274 11.365792 2.088283 12 C 2.433889 3.602149 3.347011 10.005420 3.473434 13 C 3.282265 4.361565 2.971128 10.019773 4.255470 14 C 4.613241 5.856039 2.478040 10.050359 5.709919 15 C 5.706746 6.850640 3.165536 10.352474 6.719648 16 C 4.741015 6.423311 1.301393 8.886039 6.000177 17 C 6.087774 8.068858 2.308039 7.753327 7.405050 18 C 5.291405 7.393443 1.381205 6.860457 6.598343 19 C 8.286438 10.449477 6.488661 1.157800 9.171270 20 C 5.678584 7.904990 2.466499 5.386240 6.910561 21 C 6.593794 8.840141 3.731542 4.830830 7.790163 22 C 7.315519 9.569838 4.876907 3.508051 8.409601 23 C 7.228589 9.448631 5.082839 2.596128 8.229092 24 C 6.403013 8.578139 4.250879 3.509153 7.398336 25 C 5.572291 7.763842 2.869475 4.832730 6.694533 26 C 3.974795 4.258982 4.436166 11.377589 4.571694 27 C 4.318626 4.307257 5.220213 11.593880 4.644883 28 C 5.384465 4.840106 6.568738 12.923467 5.462030 29 C 6.077294 5.305167 7.225930 13.985108 6.143829 30 C 5.838431 5.262092 6.684978 13.814229 6.087946 31 C 4.854497 4.757394 5.348731 12.572549 5.350176 32 H 2.099379 2.151779 6.388406 9.748252 1.080648 33 H 3.230186 2.150226 6.131364 12.296091 3.149486 34 H 3.196857 4.953870 1.989102 8.185394 4.315656 35 H 5.108315 6.105179 3.321278 10.944463 6.143883 36 H 6.963845 8.968232 3.350659 7.705473 8.270226 37 H 6.962619 9.159883 4.068341 5.637024 8.184436 38 H 8.148835 10.386783 5.836383 3.486446 9.215169 39 H 6.656682 8.724420 4.893688 3.488568 7.530250 40 H 5.151467 7.234545 2.520581 5.648860 6.243920 41 H 4.115238 4.381574 4.989542 10.819225 4.448705 42 H 7.014196 6.012400 8.301162 14.995930 6.952485 43 H 6.635114 5.943184 7.431675 14.705217 6.862542 44 H 3.262831 3.973285 4.035732 10.906592 4.128596 45 H 2.517042 4.195413 2.730808 9.136823 3.752600 46 H 5.578993 6.864235 2.969653 9.615348 6.578058 47 H 6.621086 7.852122 3.465552 10.531997 7.696648 48 H 6.030031 6.830246 4.170461 11.310890 6.892784 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337451 1.550170 0.000000 14 C 4.755681 2.547985 1.560060 0.000000 15 C 5.825999 3.914211 2.550751 1.534577 0.000000 16 C 5.433956 2.956607 2.519084 1.506594 2.483369 17 C 7.215260 4.762278 4.811543 3.914158 4.678285 18 C 6.676629 4.354649 4.269939 3.670100 4.345204 19 C 10.405547 8.932895 8.939963 8.923899 9.256544 20 C 7.401382 5.332705 5.288856 4.937121 5.476644 21 C 8.389596 6.364591 6.525111 6.143604 6.766520 22 C 9.275374 7.444725 7.595369 7.343215 7.880833 23 C 9.276439 7.635815 7.630930 7.538007 7.919833 24 C 8.393971 6.804144 6.610732 6.600951 6.860477 25 C 7.410609 5.607007 5.353578 5.237967 5.549755 26 C 3.204841 2.506216 1.524008 2.531159 3.007448 27 C 3.585779 3.567370 2.536667 3.624140 3.676926 28 C 4.216061 4.697441 3.806866 4.769542 4.686282 29 C 4.522007 5.053059 4.347782 5.121565 5.140125 30 C 4.220698 4.367319 3.843092 4.414620 4.682510 31 C 3.565549 3.090522 2.553927 3.112108 3.645294 32 H 3.131690 4.459109 5.181266 6.615919 7.564973 33 H 1.081526 2.858230 3.533793 4.812066 5.838692 34 H 4.330566 2.639195 1.931184 2.516925 3.080891 35 H 4.882056 2.764151 2.165461 1.093078 2.160175 36 H 8.138551 5.719199 5.869578 4.950120 5.679311 37 H 8.625021 6.510566 6.806971 6.303871 7.043739 38 H 10.114046 8.304092 8.555262 8.274765 8.862234 39 H 8.648721 7.269421 6.960616 7.081613 7.203284 40 H 6.857510 5.127011 4.641934 4.613479 4.772091 41 H 3.893023 3.818176 2.738816 3.875535 3.820469 42 H 5.345596 6.097971 5.430693 6.173529 6.109569 43 H 4.877128 5.043948 4.688095 5.085035 5.399729 44 H 2.739813 1.091309 2.188556 2.812825 4.236296 45 H 3.312782 1.091497 2.178737 2.764245 4.187534 46 H 5.995619 4.196729 2.768768 2.164384 1.091919 47 H 6.786049 4.711300 3.502286 2.170086 1.092080 48 H 5.787711 4.240021 2.811284 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737537 6.609163 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715906 3.024819 2.502026 3.721409 1.400894 22 C 5.973021 4.402658 3.774264 2.455102 2.421011 23 C 6.315638 5.195994 4.264347 1.438329 2.790114 24 C 5.539662 4.938892 3.764966 2.455422 2.420930 25 C 4.155423 3.758400 2.487088 3.722705 1.400266 26 C 3.861097 6.236577 5.760362 10.324597 6.780060 27 C 4.887743 7.254507 6.588927 10.604584 7.422734 28 C 6.137823 8.539374 7.938889 11.952579 8.804186 29 C 6.574854 8.973956 8.562234 12.974739 9.576887 30 C 5.853878 8.177496 7.947014 12.754530 9.093687 31 C 4.505684 6.812038 6.585290 11.493618 7.752669 32 H 6.794396 8.027894 7.129963 8.996488 7.234738 33 H 5.689540 7.596723 7.198251 11.304648 8.074388 34 H 2.498510 4.254636 3.238596 7.131615 3.837382 35 H 2.120639 4.258130 4.328281 9.804374 5.703438 36 H 3.489110 1.079825 2.209507 6.601056 2.936011 37 H 4.817913 2.735738 2.724553 4.588809 2.160536 38 H 6.862121 5.069351 4.649798 2.672808 3.405716 39 H 6.185191 5.879156 4.636419 2.673509 3.405666 40 H 3.775451 4.026348 2.685157 4.598349 2.150295 41 H 4.926459 7.183796 6.342026 9.873600 6.990622 42 H 7.640131 10.040743 9.640468 14.000266 10.650486 43 H 6.487053 8.716785 8.629858 13.627491 9.850512 44 H 3.345118 5.071534 4.942252 9.817380 6.063226 45 H 2.569440 3.921438 3.503309 8.052699 4.427190 46 H 2.756640 4.792210 4.175580 8.556115 5.070427 47 H 2.695590 4.495204 4.396651 9.427648 5.582057 48 H 3.437608 5.711958 5.399995 10.231228 6.522184 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428475 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039693 9.088890 9.052720 7.960462 6.744974 27 C 8.742975 9.662092 9.429795 8.224157 7.130930 28 C 10.124838 11.048122 10.798523 9.574742 8.501746 29 C 10.856413 11.878737 11.758064 10.592765 9.439719 30 C 10.305040 11.424549 11.465031 10.395874 9.157476 31 C 8.941638 10.082129 10.177905 9.157448 7.889947 32 H 8.031670 8.485595 8.196420 7.411260 6.896147 33 H 9.086047 10.059235 10.122994 9.227862 8.162509 34 H 5.161030 6.046576 5.877838 4.761877 3.580782 35 H 6.797580 8.069326 8.395016 7.546215 6.170062 36 H 2.925186 4.245390 5.260724 5.278616 4.282389 37 H 1.084723 2.136002 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332239 9.136727 8.770688 7.509952 6.517913 42 H 11.935835 12.948631 12.801993 11.617407 10.484478 43 H 11.011478 12.183020 12.309371 11.289512 10.019149 44 H 7.008715 8.169528 8.490047 7.733618 6.498969 45 H 5.361573 6.453540 6.740614 6.028630 4.845849 46 H 6.427411 7.413034 7.282398 6.126809 4.895327 47 H 6.781929 7.935295 8.076639 7.110663 5.798445 48 H 7.826844 8.927760 8.917570 7.806761 6.524787 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540760 5.471665 6.257555 7.030346 7.084578 33 H 3.038483 3.522521 3.890530 3.874900 3.430500 34 H 3.200153 3.616440 5.002470 5.883954 5.639437 35 H 2.741852 4.021308 4.968897 5.020343 4.064572 36 H 7.287537 8.328402 9.606742 10.007801 9.164807 37 H 8.326317 9.168240 10.531901 11.147193 10.472149 38 H 10.062369 10.680516 12.066667 12.865768 12.364960 39 H 8.198409 8.280139 9.582957 10.695556 10.638785 40 H 5.936274 6.206548 7.557976 8.548058 8.358921 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166664 1.083613 44 H 2.743357 3.986073 4.912566 4.963868 4.030675 45 H 3.457080 4.471201 5.688121 6.112648 5.416166 46 H 3.348602 3.696529 4.803850 5.520238 5.293104 47 H 4.008416 4.732351 5.658982 5.992660 5.437894 48 H 2.668315 3.178569 3.940606 4.284067 3.914604 31 32 33 34 35 31 C 0.000000 32 H 6.387107 0.000000 33 H 2.975612 4.164453 0.000000 34 H 4.435081 4.943918 4.908544 0.000000 35 H 2.795154 7.125469 4.727474 3.521261 0.000000 36 H 7.803584 8.848383 8.522527 5.294937 5.201029 37 H 9.090467 8.495935 9.251853 5.689598 6.804104 38 H 11.009090 9.252750 10.899739 7.070253 8.938494 39 H 9.472689 7.448015 9.512805 5.041741 8.089530 40 H 7.147470 6.504916 7.574955 2.790704 5.628688 41 H 3.371744 5.127949 4.106738 3.184373 4.515702 42 H 3.388299 7.790158 4.636825 6.936790 6.027321 43 H 2.134360 7.878981 3.949427 6.557289 4.532511 44 H 2.796474 5.164341 2.700426 3.627729 2.583756 45 H 4.097986 4.600118 3.801252 2.521770 3.093851 46 H 4.290361 7.312746 6.170767 2.632695 3.062786 47 H 4.443583 8.541670 6.760770 3.904554 2.515626 48 H 3.114262 7.776419 5.645520 3.731955 2.484140 36 37 38 39 40 36 H 0.000000 37 H 2.306185 0.000000 38 H 4.709971 2.464870 0.000000 39 H 6.292946 4.959580 4.301173 0.000000 40 H 4.751895 4.297530 4.959421 2.479881 0.000000 41 H 8.260561 8.870277 10.178161 7.461160 5.546003 42 H 11.070014 12.230294 13.939942 11.681344 9.573538 43 H 9.652058 11.092716 13.090097 11.586808 9.265047 44 H 5.958026 7.006987 8.971803 8.262617 6.071603 45 H 4.827674 5.469919 7.274734 6.601283 4.537786 46 H 5.805255 6.863068 8.440576 6.354915 4.010024 47 H 5.388773 6.970713 8.869165 7.527242 5.132110 48 H 6.710794 8.106392 9.919710 8.072567 5.681645 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479966 5.961038 4.502698 0.000000 45 H 4.552116 7.167961 6.064814 1.778415 0.000000 46 H 3.525013 6.483674 6.129871 4.755635 4.375152 47 H 4.897468 6.913623 6.022619 4.918731 4.847411 48 H 3.518081 5.187044 4.626100 4.443804 4.750878 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361369 0.0722602 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9195835738 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000008 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 609. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 1106 588. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1271. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2254 854. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 -0.000000068 -0.000003454 -0.000001531 2 9 -0.000001014 -0.000001403 -0.000000302 3 9 0.000001335 0.000003425 0.000001134 4 8 0.000000534 0.000000985 0.000000314 5 7 -0.000002261 0.000000820 0.000001143 6 7 -0.000002401 0.000001609 0.000001419 7 7 -0.000003169 0.000002431 0.000002124 8 7 0.000000615 -0.000000984 -0.000000654 9 7 0.000001223 0.000001227 0.000000159 10 6 -0.000002929 0.000002575 0.000002047 11 6 -0.000002885 0.000001407 0.000001578 12 6 -0.000001516 -0.000000237 0.000000344 13 6 -0.000000130 -0.000000054 0.000000072 14 6 0.000000702 -0.000001161 -0.000000773 15 6 0.000002139 -0.000000930 -0.000001093 16 6 0.000000669 -0.000001745 -0.000000859 17 6 0.000000113 -0.000003064 -0.000001367 18 6 0.000000450 -0.000001770 -0.000001055 19 6 0.000001056 0.000000712 -0.000000033 20 6 0.000000561 -0.000001144 -0.000000706 21 6 0.000000065 -0.000001785 -0.000000799 22 6 0.000000206 -0.000001168 -0.000000598 23 6 0.000000948 0.000000072 -0.000000254 24 6 0.000001434 0.000000747 -0.000000112 25 6 0.000001284 0.000000115 -0.000000347 26 6 0.000000055 0.000000508 0.000000196 27 6 0.000000709 0.000001749 0.000000582 28 6 0.000000748 0.000002254 0.000000710 29 6 0.000000282 0.000001485 0.000000605 30 6 -0.000000318 0.000000237 0.000000230 31 6 -0.000000468 -0.000000197 -0.000000025 32 1 -0.000003188 0.000003299 0.000002487 33 1 -0.000002856 0.000001029 0.000001321 34 1 0.000000525 0.000000648 0.000000099 35 1 0.000000190 -0.000001917 -0.000000933 36 1 -0.000000106 -0.000003834 -0.000001702 37 1 -0.000000499 -0.000002739 -0.000001064 38 1 -0.000000191 -0.000001658 -0.000000685 39 1 0.000001974 0.000001699 0.000000144 40 1 0.000001689 0.000000598 -0.000000247 41 1 0.000001073 0.000002377 0.000000738 42 1 0.000000350 0.000001881 0.000000746 43 1 -0.000000747 -0.000000383 0.000000069 44 1 -0.000002095 -0.000001007 0.000000195 45 1 -0.000001709 -0.000000701 0.000000214 46 1 0.000002640 -0.000000165 -0.000000890 47 1 0.000002666 -0.000001789 -0.000001633 48 1 0.000002314 -0.000000604 -0.000001007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003834 RMS 0.000001444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000224 RMS 0.000000039 Search for a local minimum. Step number 70 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 70 DE= 2.09D-11 DEPred=-2.83D-11 R=-7.39D-01 Trust test=-7.39D-01 RLast= 5.52D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00146 0.00220 0.00289 0.00330 0.00684 Eigenvalues --- 0.00859 0.01000 0.01280 0.01438 0.01642 Eigenvalues --- 0.01715 0.01818 0.01897 0.02093 0.02102 Eigenvalues --- 0.02151 0.02160 0.02193 0.02197 0.02205 Eigenvalues --- 0.02208 0.02212 0.02224 0.02234 0.02241 Eigenvalues --- 0.02265 0.02273 0.02282 0.02300 0.02441 Eigenvalues --- 0.02489 0.02527 0.03001 0.03768 0.04575 Eigenvalues --- 0.04790 0.05147 0.05424 0.05545 0.05595 Eigenvalues --- 0.05666 0.06020 0.06641 0.06873 0.07391 Eigenvalues --- 0.07877 0.08408 0.08686 0.09487 0.12644 Eigenvalues --- 0.14848 0.15509 0.15946 0.15963 0.15987 Eigenvalues --- 0.16000 0.16003 0.16004 0.16008 0.16013 Eigenvalues --- 0.16034 0.16050 0.16246 0.17116 0.17520 Eigenvalues --- 0.18875 0.19780 0.21743 0.21973 0.22041 Eigenvalues --- 0.22788 0.22963 0.23351 0.23704 0.24163 Eigenvalues --- 0.24628 0.24670 0.24884 0.24939 0.24988 Eigenvalues --- 0.25112 0.25518 0.25950 0.26168 0.27314 Eigenvalues --- 0.28999 0.29413 0.29653 0.30755 0.31403 Eigenvalues --- 0.33274 0.34248 0.34335 0.34586 0.34611 Eigenvalues --- 0.34705 0.34920 0.35011 0.35437 0.35451 Eigenvalues --- 0.35495 0.35518 0.35548 0.35593 0.35628 Eigenvalues --- 0.35721 0.35828 0.36098 0.36328 0.37791 Eigenvalues --- 0.38572 0.39400 0.40353 0.42399 0.42557 Eigenvalues --- 0.43114 0.43700 0.45834 0.46116 0.46655 Eigenvalues --- 0.46941 0.47065 0.47223 0.47589 0.47735 Eigenvalues --- 0.48062 0.49318 0.50427 0.52187 0.52449 Eigenvalues --- 0.53109 0.53697 0.54224 0.56398 0.60061 Eigenvalues --- 0.65018 0.68182 1.30923 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-4.02994160D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.65645 0.34355 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000828 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 0.00000 0.00000 3.27811 R2 3.24509 -0.00000 -0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R4 2.53827 -0.00000 -0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 -0.00000 0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 -0.00000 0.00000 -0.00000 0.00000 1.84069 R7 2.54744 -0.00000 0.00000 -0.00000 0.00000 2.54744 R8 2.54279 0.00000 -0.00000 0.00000 0.00000 2.54279 R9 2.73856 -0.00000 -0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R11 2.56916 -0.00000 -0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 -0.00000 -0.00000 -0.00000 -0.00000 2.45928 R14 2.61010 -0.00000 0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 -0.00000 0.00000 -0.00000 -0.00000 2.18792 R16 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R17 2.04379 0.00000 -0.00000 0.00000 0.00000 2.04379 R18 2.92940 0.00000 0.00000 0.00000 0.00000 2.92940 R19 2.06227 0.00000 -0.00000 -0.00000 -0.00000 2.06227 R20 2.06263 -0.00000 -0.00000 -0.00000 -0.00000 2.06263 R21 2.94809 -0.00000 -0.00000 -0.00000 -0.00000 2.94809 R22 2.87996 0.00000 0.00000 0.00000 0.00000 2.87996 R23 2.89993 0.00000 0.00000 0.00000 0.00000 2.89993 R24 2.84705 0.00000 0.00000 0.00000 0.00000 2.84705 R25 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 R26 2.06343 0.00000 0.00000 0.00000 0.00000 2.06343 R27 2.06373 0.00000 -0.00000 -0.00000 -0.00000 2.06373 R28 2.06416 0.00000 -0.00000 0.00000 -0.00000 2.06416 R29 2.58320 0.00000 0.00000 0.00000 0.00000 2.58320 R30 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R31 2.78605 -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=-6.525134D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963041 7.943686 6.660952 2 9 0 -2.017633 10.800365 2.891119 3 9 0 2.343936 9.541030 -0.062671 4 8 0 1.107472 8.410685 4.434450 5 7 0 1.136137 11.165391 5.059627 6 7 0 2.178834 10.894615 5.869993 7 7 0 2.712399 12.542401 4.419270 8 7 0 -0.481838 7.355694 6.489844 9 7 0 3.710786 4.229977 12.044732 10 6 0 3.096910 11.744548 5.450740 11 6 0 1.473331 12.143700 4.199502 12 6 0 -0.086405 10.390985 5.135922 13 6 0 -0.045355 9.171873 4.179310 14 6 0 -1.329319 8.305114 4.363566 15 6 0 -1.300523 7.076313 3.444793 16 6 0 -1.461612 7.858351 5.796300 17 6 0 -2.194833 7.254304 8.033350 18 6 0 -0.875554 7.013316 7.768708 19 6 0 2.937354 4.702943 11.324590 20 6 0 0.107873 6.426484 8.697201 21 6 0 -0.142387 6.376792 10.074665 22 6 0 0.779891 5.809656 10.939791 23 6 0 1.975699 5.289818 10.430393 24 6 0 2.242066 5.342092 9.058059 25 6 0 1.310283 5.908305 8.200766 26 6 0 0.057529 9.665800 2.741238 27 6 0 1.171737 9.358331 1.961518 28 6 0 1.260274 9.850197 0.668264 29 6 0 0.278758 10.647964 0.102630 30 6 0 -0.837669 10.960960 0.871628 31 6 0 -0.925921 10.468043 2.162606 32 1 0 4.074856 11.795207 5.907748 33 1 0 0.791944 12.527172 3.452268 34 1 0 0.984174 7.984373 5.301533 35 1 0 -2.195666 8.924069 4.116265 36 1 0 -2.751483 7.048920 8.935559 37 1 0 -1.056067 6.799239 10.478832 38 1 0 0.585250 5.774257 12.005617 39 1 0 3.171125 4.938396 8.671749 40 1 0 1.505856 5.946578 7.135437 41 1 0 1.964098 8.743476 2.368319 42 1 0 0.391095 11.011731 -0.911551 43 1 0 -1.638650 11.580983 0.486636 44 1 0 -0.933327 11.037687 4.900435 45 1 0 -0.173319 10.049995 6.169139 46 1 0 -0.411197 6.478187 3.653676 47 1 0 -2.187132 6.460161 3.608862 48 1 0 -1.280096 7.382847 2.396581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823490 0.000000 3 F 8.713359 5.416095 0.000000 4 O 4.663097 4.225958 4.799023 0.000000 5 N 5.454071 3.844728 5.507746 2.824902 0.000000 6 N 5.981010 5.147126 6.087360 3.062435 1.348047 7 N 7.640938 5.267175 5.406643 4.432505 2.188793 8 N 2.555657 5.212989 7.462986 2.804204 4.379173 9 N 9.344340 12.640151 13.291531 9.064875 10.174501 10 C 7.254942 5.796696 5.984994 4.013148 2.081592 11 C 6.586369 3.962732 5.069315 3.758252 1.345588 12 C 4.073086 2.989376 5.801236 2.416401 1.449184 13 C 4.022423 2.863791 4.882559 1.404818 2.478910 14 C 2.842122 2.977944 5.883185 2.440107 3.839812 15 C 3.722900 3.832671 5.626652 2.925476 5.026486 16 C 1.734703 4.171892 7.186178 2.959713 4.269368 17 C 1.717227 6.248879 9.559032 5.019414 5.935907 18 C 2.539747 6.279885 8.836569 4.123385 5.350303 19 C 8.189419 11.526225 12.386644 8.035536 9.179181 20 C 3.984812 7.573586 9.562203 4.807005 6.061890 21 C 4.697306 8.642215 10.906868 6.124613 7.050951 22 C 6.072240 9.874940 11.722780 7.013710 7.961604 23 C 6.755950 10.156450 11.327524 6.815054 8.004521 24 C 6.293453 9.271943 10.041373 5.664038 7.149919 25 C 4.977459 7.949819 9.085677 4.526386 6.126502 26 C 5.239626 2.369810 3.620101 2.354711 2.964304 27 C 6.417343 3.621561 2.346225 2.649067 3.586783 28 C 7.575189 4.072907 1.343195 4.034811 4.585762 29 C 7.799613 3.615565 2.348954 4.945387 5.057139 30 C 6.865670 2.344451 3.607177 4.793869 4.634333 31 C 5.545931 1.353885 4.062410 3.678136 3.623687 32 H 8.058135 6.870821 6.612359 4.736134 3.122827 33 H 6.738242 3.345216 4.866263 4.243784 2.134601 34 H 4.174947 4.769775 5.748636 0.974052 3.193820 35 H 2.832922 2.247925 6.200979 3.357905 4.124848 36 H 2.453405 7.151722 10.636825 6.083249 6.861616 37 H 4.418430 8.631745 11.410554 6.619080 7.296357 38 H 6.772166 10.728972 12.764213 8.034055 8.809913 39 H 7.120608 9.731473 9.907501 5.854072 7.480913 40 H 4.917786 7.347684 8.089204 3.677752 5.628648 41 H 6.583545 4.512016 2.586519 2.261295 3.714072 42 H 8.832097 4.506323 2.587884 5.988186 6.019441 43 H 7.287394 2.556273 4.508229 5.759966 5.365110 44 H 4.097805 2.295515 6.132932 3.359039 2.079503 45 H 3.530010 3.835357 6.740257 2.708672 2.046900 46 H 4.207530 4.673687 5.548243 2.578858 5.132330 47 H 3.481111 4.402415 6.595642 3.916702 5.940373 48 H 4.618626 3.531000 4.882549 3.303005 5.218969 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470723 6.433689 0.000000 9 N 9.213668 11.324347 7.629219 0.000000 10 C 1.319479 1.359539 5.757537 10.016305 0.000000 11 C 2.201929 1.320056 5.656268 11.365776 2.088283 12 C 2.433889 3.602149 3.347009 10.005416 3.473434 13 C 3.282266 4.361564 2.971127 10.019771 4.255470 14 C 4.613240 5.856038 2.478040 10.050359 5.709918 15 C 5.706746 6.850639 3.165539 10.352478 6.719647 16 C 4.741010 6.423309 1.301393 8.886039 6.000172 17 C 6.087770 8.068858 2.308038 7.753327 7.405047 18 C 5.291398 7.393437 1.381205 6.860457 6.598334 19 C 8.286421 10.449456 6.488661 1.157800 9.171247 20 C 5.678572 7.904979 2.466499 5.386240 6.910547 21 C 6.593789 8.840137 3.731543 4.830830 7.790157 22 C 7.315511 9.569830 4.876907 3.508051 8.409591 23 C 7.228573 9.448613 5.082840 2.596128 8.229071 24 C 6.402989 8.578113 4.250879 3.509153 7.398308 25 C 5.572268 7.763818 2.869475 4.832730 6.694507 26 C 3.974800 4.258985 4.436165 11.377586 4.571699 27 C 4.318633 4.307260 5.220211 11.593878 4.644889 28 C 5.384473 4.840111 6.568737 12.923464 5.462039 29 C 6.077303 5.305175 7.225929 13.985106 6.143839 30 C 5.838438 5.262101 6.684977 13.814226 6.087955 31 C 4.854502 4.757400 5.348731 12.572547 5.350183 32 H 2.099379 2.151779 6.388395 9.748223 1.080648 33 H 3.230186 2.150226 6.131360 12.296078 3.149486 34 H 3.196853 4.953864 1.989099 8.185392 4.315650 35 H 5.108314 6.105181 3.321278 10.944463 6.143883 36 H 6.963842 8.968233 3.350659 7.705474 8.270224 37 H 6.962621 9.159888 4.068342 5.637024 8.184438 38 H 8.148832 10.386780 5.836383 3.486446 9.215163 39 H 6.656652 8.724385 4.893687 3.488568 7.530214 40 H 5.151438 7.234513 2.520580 5.648860 6.243887 41 H 4.115245 4.381574 4.989541 10.819222 4.448710 42 H 7.014205 6.012408 8.301161 14.995927 6.952496 43 H 6.635120 5.943194 7.431675 14.705215 6.862551 44 H 3.262831 3.973286 4.035733 10.906589 4.128596 45 H 2.517041 4.195413 2.730805 9.136820 3.752600 46 H 5.578992 6.864231 2.969656 9.615353 6.578055 47 H 6.621085 7.852121 3.465554 10.532002 7.696647 48 H 6.030034 6.830248 4.170463 11.310894 6.892787 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337450 1.550170 0.000000 14 C 4.755682 2.547985 1.560060 0.000000 15 C 5.825999 3.914211 2.550751 1.534577 0.000000 16 C 5.433956 2.956608 2.519084 1.506594 2.483368 17 C 7.215263 4.762282 4.811544 3.914158 4.678283 18 C 6.676626 4.354649 4.269939 3.670100 4.345205 19 C 10.405533 8.932891 8.939962 8.923900 9.256548 20 C 7.401374 5.332704 5.288855 4.937121 5.476646 21 C 8.389596 6.364595 6.525113 6.143605 6.766521 22 C 9.275370 7.444727 7.595370 7.343216 7.880834 23 C 9.276427 7.635811 7.630928 7.538007 7.919836 24 C 8.393951 6.804135 6.610727 6.600951 6.860482 25 C 7.410591 5.606998 5.353573 5.237967 5.549759 26 C 3.204843 2.506216 1.524008 2.531159 3.007447 27 C 3.585779 3.567371 2.536667 3.624139 3.676925 28 C 4.216063 4.697442 3.806866 4.769542 4.686281 29 C 4.522012 5.053059 4.347782 5.121565 5.140124 30 C 4.220704 4.367319 3.843092 4.414620 4.682510 31 C 3.565555 3.090522 2.553927 3.112108 3.645293 32 H 3.131690 4.459109 5.181266 6.615917 7.564973 33 H 1.081526 2.858230 3.533792 4.812067 5.838693 34 H 4.330560 2.639195 1.931184 2.516925 3.080892 35 H 4.882059 2.764150 2.165461 1.093078 2.160176 36 H 8.138555 5.719203 5.869580 4.950120 5.679308 37 H 8.625029 6.510575 6.806976 6.303873 7.043737 38 H 10.114046 8.304096 8.555264 8.274766 8.862234 39 H 8.648694 7.269409 6.960609 7.081612 7.203290 40 H 6.857485 5.126998 4.641926 4.613478 4.772098 41 H 3.893021 3.818177 2.738816 3.875535 3.820468 42 H 5.345601 6.097972 5.430693 6.173529 6.109568 43 H 4.877135 5.043948 4.688095 5.085035 5.399729 44 H 2.739814 1.091309 2.188556 2.812826 4.236297 45 H 3.312783 1.091497 2.178737 2.764243 4.187533 46 H 5.995616 4.196728 2.768768 2.164384 1.091919 47 H 6.786050 4.711300 3.502285 2.170086 1.092080 48 H 5.787712 4.240021 2.811285 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737537 6.609163 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715906 3.024819 2.502026 3.721409 1.400894 22 C 5.973022 4.402658 3.774264 2.455102 2.421011 23 C 6.315638 5.195994 4.264347 1.438329 2.790114 24 C 5.539662 4.938892 3.764966 2.455422 2.420930 25 C 4.155422 3.758401 2.487088 3.722705 1.400266 26 C 3.861097 6.236578 5.760362 10.324595 6.780059 27 C 4.887742 7.254507 6.588926 10.604582 7.422733 28 C 6.137823 8.539375 7.938889 11.952577 8.804185 29 C 6.574854 8.973957 8.562234 12.974736 9.576886 30 C 5.853878 8.177498 7.947015 12.754528 9.093686 31 C 4.505684 6.812040 6.585291 11.493616 7.752668 32 H 6.794390 8.027888 7.129952 8.996460 7.234722 33 H 5.689542 7.596729 7.198250 11.304636 8.074384 34 H 2.498509 4.254635 3.238594 7.131613 3.837380 35 H 2.120639 4.258130 4.328281 9.804374 5.703438 36 H 3.489110 1.079825 2.209507 6.601056 2.936011 37 H 4.817914 2.735737 2.724553 4.588809 2.160536 38 H 6.862121 5.069350 4.649797 2.672808 3.405717 39 H 6.185191 5.879157 4.636419 2.673509 3.405666 40 H 3.775450 4.026350 2.685157 4.598349 2.150295 41 H 4.926458 7.183796 6.342024 9.873597 6.990620 42 H 7.640131 10.040744 9.640468 14.000264 10.650485 43 H 6.487054 8.716787 8.629859 13.627489 9.850512 44 H 3.345122 5.071542 4.942256 9.817378 6.063228 45 H 2.569438 3.921440 3.503309 8.052696 4.427189 46 H 2.756640 4.792209 4.175581 8.556121 5.070429 47 H 2.695589 4.495200 4.396650 9.427652 5.582059 48 H 3.437608 5.711956 5.399996 10.231232 6.522186 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428475 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039695 9.088891 9.052718 7.960457 6.744969 27 C 8.742977 9.662093 9.429793 8.224152 7.130925 28 C 10.124839 11.048123 10.798521 9.574737 8.501741 29 C 10.856415 11.878738 11.758062 10.592760 9.439715 30 C 10.305043 11.424551 11.465029 10.395869 9.157472 31 C 8.941640 10.082130 10.177903 9.157444 7.889943 32 H 8.031660 8.485581 8.196395 7.411226 6.896117 33 H 9.086049 10.059233 10.122984 9.227845 8.162494 34 H 5.161031 6.046576 5.877836 4.761872 3.580776 35 H 6.797581 8.069326 8.395015 7.546215 6.170062 36 H 2.925184 4.245389 5.260724 5.278617 4.282390 37 H 1.084723 2.136001 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332241 9.136727 8.770686 7.509947 6.517907 42 H 11.935837 12.948632 12.801991 11.617402 10.484474 43 H 11.011480 12.183021 12.309369 11.289508 10.019145 44 H 7.008722 8.169532 8.490046 7.733613 6.498964 45 H 5.361577 6.453543 6.740612 6.028623 4.845842 46 H 6.427413 7.413036 7.282403 6.126816 4.895333 47 H 6.781927 7.935295 8.076642 7.110669 5.798451 48 H 7.826845 8.927762 8.917573 7.806766 6.524791 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540765 5.471672 6.257566 7.030357 7.084587 33 H 3.038483 3.522518 3.890528 3.874901 3.430504 34 H 3.200153 3.616440 5.002470 5.883954 5.639437 35 H 2.741852 4.021309 4.968898 5.020344 4.064573 36 H 7.287539 8.328402 9.606743 10.007802 9.164809 37 H 8.326322 9.168245 10.531906 11.147198 10.472154 38 H 10.062372 10.680519 12.066670 12.865771 12.364963 39 H 8.198402 8.280132 9.582949 10.695548 10.638778 40 H 5.936266 6.206540 7.557968 8.548051 8.358914 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166664 1.083613 44 H 2.743356 3.986071 4.912564 4.963866 4.030673 45 H 3.457080 4.471202 5.688122 6.112648 5.416165 46 H 3.348600 3.696526 4.803847 5.520235 5.293101 47 H 4.008416 4.732350 5.658981 5.992660 5.437895 48 H 2.668315 3.178569 3.940606 4.284066 3.914603 31 32 33 34 35 31 C 0.000000 32 H 6.387113 0.000000 33 H 2.975617 4.164453 0.000000 34 H 4.435081 4.943912 4.908539 0.000000 35 H 2.795155 7.125468 4.727479 3.521260 0.000000 36 H 7.803587 8.848378 8.522535 5.294936 5.201029 37 H 9.090472 8.495934 9.251863 5.689601 6.804106 38 H 11.009093 9.252740 10.899741 7.070255 8.938495 39 H 9.472683 7.447973 9.512781 5.041734 8.089529 40 H 7.147463 6.504879 7.574934 2.790693 5.628687 41 H 3.371744 5.127956 4.106732 3.184373 4.515702 42 H 3.388299 7.790171 4.636826 6.936790 6.027322 43 H 2.134360 7.878990 3.949434 6.557289 4.532512 44 H 2.796472 5.164341 2.700428 3.627729 2.583757 45 H 4.097985 4.600117 3.801253 2.521770 3.093847 46 H 4.290359 7.312743 6.170764 2.632696 3.062786 47 H 4.443583 8.541668 6.760772 3.904554 2.515626 48 H 3.114261 7.776422 5.645520 3.731957 2.484140 36 37 38 39 40 36 H 0.000000 37 H 2.306181 0.000000 38 H 4.709970 2.464869 0.000000 39 H 6.292948 4.959580 4.301173 0.000000 40 H 4.751897 4.297531 4.959421 2.479880 0.000000 41 H 8.260561 8.870281 10.178163 7.461152 5.545993 42 H 11.070016 12.230299 13.939945 11.681336 9.573531 43 H 9.652061 11.092721 13.090100 11.586801 9.265041 44 H 5.958035 7.006999 8.971811 8.262608 6.071593 45 H 4.827677 5.469929 7.274740 6.601273 4.537774 46 H 5.805253 6.863068 8.440578 6.354923 4.010033 47 H 5.388768 6.970708 8.869164 7.527251 5.132120 48 H 6.710791 8.106391 9.919711 8.072574 5.681651 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479965 5.961036 4.502696 0.000000 45 H 4.552118 7.167961 6.064813 1.778415 0.000000 46 H 3.525010 6.483671 6.129870 4.755635 4.375152 47 H 4.897467 6.913623 6.022620 4.918733 4.847409 48 H 3.518082 5.187043 4.626099 4.443803 4.750877 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361368 0.0722603 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9196756925 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000000 -0.000003 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 3.41D-15 for 1278 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3153. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 1611 1394. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 -0.000000100 -0.000003254 -0.000001486 2 9 -0.000001042 -0.000001447 -0.000000321 3 9 0.000001341 0.000003440 0.000001143 4 8 0.000000558 0.000001038 0.000000250 5 7 -0.000002229 0.000000769 0.000001279 6 7 -0.000002493 0.000001576 0.000001212 7 7 -0.000003106 0.000002635 0.000002305 8 7 0.000000499 -0.000001038 -0.000000564 9 7 0.000001188 0.000001211 0.000000147 10 6 -0.000002940 0.000002537 0.000001990 11 6 -0.000002907 0.000001198 0.000001515 12 6 -0.000001460 -0.000000175 0.000000394 13 6 -0.000000090 -0.000000015 0.000000064 14 6 0.000000643 -0.000001200 -0.000000814 15 6 0.000002156 -0.000000923 -0.000001085 16 6 0.000000710 -0.000001949 -0.000000827 17 6 0.000000092 -0.000003150 -0.000001359 18 6 0.000000554 -0.000001657 -0.000001232 19 6 0.000001132 0.000000696 0.000000011 20 6 0.000000568 -0.000001138 -0.000000646 21 6 0.000000076 -0.000001730 -0.000000817 22 6 0.000000231 -0.000001124 -0.000000582 23 6 0.000000908 0.000000078 -0.000000262 24 6 0.000001410 0.000000680 -0.000000148 25 6 0.000001250 0.000000087 -0.000000366 26 6 0.000000072 0.000000523 0.000000270 27 6 0.000000747 0.000001752 0.000000552 28 6 0.000000746 0.000002255 0.000000709 29 6 0.000000264 0.000001477 0.000000616 30 6 -0.000000305 0.000000222 0.000000196 31 6 -0.000000474 -0.000000132 -0.000000017 32 1 -0.000003189 0.000003311 0.000002479 33 1 -0.000002900 0.000001049 0.000001282 34 1 0.000000560 0.000000622 0.000000134 35 1 0.000000168 -0.000001914 -0.000000937 36 1 -0.000000104 -0.000003834 -0.000001697 37 1 -0.000000473 -0.000002689 -0.000001062 38 1 -0.000000164 -0.000001621 -0.000000673 39 1 0.000001950 0.000001649 0.000000145 40 1 0.000001661 0.000000565 -0.000000238 41 1 0.000001085 0.000002378 0.000000753 42 1 0.000000350 0.000001877 0.000000752 43 1 -0.000000749 -0.000000394 0.000000069 44 1 -0.000002092 -0.000001020 0.000000199 45 1 -0.000001699 -0.000000671 0.000000209 46 1 0.000002626 -0.000000161 -0.000000891 47 1 0.000002656 -0.000001788 -0.000001637 48 1 0.000002315 -0.000000600 -0.000001013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003834 RMS 0.000001442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000062 Search for a local minimum. Step number 71 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 71 DE= -7.73D-12 DEPred=-6.53D-12 R= 1.18D+00 Trust test= 1.18D+00 RLast= 2.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00125 0.00274 0.00328 0.00471 0.00686 Eigenvalues --- 0.00843 0.01022 0.01297 0.01366 0.01640 Eigenvalues --- 0.01708 0.01814 0.01895 0.02098 0.02102 Eigenvalues --- 0.02152 0.02160 0.02193 0.02196 0.02202 Eigenvalues --- 0.02208 0.02212 0.02223 0.02234 0.02241 Eigenvalues --- 0.02266 0.02271 0.02277 0.02306 0.02448 Eigenvalues --- 0.02490 0.02532 0.03004 0.03711 0.04566 Eigenvalues --- 0.04799 0.05165 0.05404 0.05546 0.05635 Eigenvalues --- 0.05666 0.05982 0.06659 0.06872 0.07246 Eigenvalues --- 0.07897 0.08445 0.08627 0.09482 0.12619 Eigenvalues --- 0.14988 0.15539 0.15928 0.15960 0.15987 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16011 Eigenvalues --- 0.16023 0.16054 0.16224 0.17163 0.17578 Eigenvalues --- 0.18886 0.19546 0.21751 0.22030 0.22062 Eigenvalues --- 0.22883 0.22955 0.23412 0.23686 0.24087 Eigenvalues --- 0.24614 0.24706 0.24873 0.24937 0.24993 Eigenvalues --- 0.25126 0.25548 0.25887 0.25989 0.27709 Eigenvalues --- 0.29029 0.29478 0.29613 0.30692 0.31466 Eigenvalues --- 0.33244 0.34206 0.34283 0.34566 0.34617 Eigenvalues --- 0.34699 0.34895 0.34956 0.35433 0.35456 Eigenvalues --- 0.35492 0.35524 0.35546 0.35587 0.35617 Eigenvalues --- 0.35708 0.35822 0.36097 0.36288 0.37708 Eigenvalues --- 0.38603 0.39423 0.40326 0.42406 0.42556 Eigenvalues --- 0.43233 0.43735 0.45834 0.46041 0.46639 Eigenvalues --- 0.46884 0.46950 0.47038 0.47459 0.47719 Eigenvalues --- 0.48045 0.49205 0.50463 0.51914 0.52218 Eigenvalues --- 0.53257 0.53722 0.54205 0.56419 0.60033 Eigenvalues --- 0.65093 0.68171 1.30747 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-8.43987776D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25382397D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004070 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 -0.00000 0.00000 0.00000 0.00000 3.24509 R3 2.55847 0.00000 0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 -0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 0.00000 0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 0.00000 0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 -0.00000 0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 -0.00000 0.00000 0.00000 0.00000 2.54279 R9 2.73856 -0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 0.00000 0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 -0.00000 0.00000 0.00000 0.00000 2.56916 R12 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 -0.00000 0.00000 0.00000 0.00000 2.45928 R14 2.61010 -0.00000 0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 -0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 R17 2.04379 0.00000 0.00000 0.00000 0.00000 2.04379 R18 2.92940 0.00000 0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 0.00000 0.00000 -0.00000 -0.00000 2.06227 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.94809 0.00000 0.00000 0.00000 0.00000 2.94809 R22 2.87996 0.00000 0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 0.00000 0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 0.00000 0.00000 -0.00000 -0.00000 2.84705 R25 2.06562 0.00000 0.00000 -0.00000 -0.00000 2.06562 R26 2.06343 0.00000 0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58320 0.00000 0.00000 0.00000 0.00000 2.58320 R30 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R31 2.78605 0.00000 0.00000 0.00000 0.00000 2.78605 R32 2.71805 0.00000 0.00000 0.00000 0.00000 2.71805 R33 2.64731 0.00000 0.00000 -0.00000 -0.00000 2.64731 R34 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R35 2.61895 -0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04983 -0.00000 0.00000 0.00000 0.00000 2.04983 R37 2.64540 0.00000 0.00000 -0.00000 -0.00000 2.64540 R38 2.04852 0.00000 0.00000 -0.00000 -0.00000 2.04852 R39 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R40 2.62105 0.00000 0.00000 0.00000 0.00000 2.62105 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63477 0.00000 0.00000 0.00000 0.00000 2.63477 R44 2.63587 0.00000 0.00000 -0.00000 -0.00000 2.63587 R45 2.62003 0.00000 0.00000 -0.00000 -0.00000 2.62003 R46 2.04525 0.00000 0.00000 0.00000 0.00000 2.04525 R47 2.61831 -0.00000 0.00000 0.00000 0.00000 2.61831 R48 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R49 2.04712 -0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61669 -0.00000 0.00000 0.00000 0.00000 2.61670 R51 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 A1 1.56220 -0.00000 0.00000 -0.00000 -0.00000 1.56220 A2 1.87019 0.00000 0.00000 0.00000 0.00000 1.87020 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11010 0.00000 0.00000 0.00000 0.00000 2.11010 A5 2.25696 -0.00000 0.00000 -0.00000 -0.00000 2.25696 A6 1.79034 0.00000 0.00000 0.00000 0.00000 1.79034 A7 1.78701 -0.00000 0.00000 -0.00000 -0.00000 1.78701 A8 1.95473 -0.00000 0.00000 -0.00000 -0.00000 1.95473 A9 2.00678 -0.00000 0.00000 0.00000 0.00000 2.00678 A10 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A11 2.15231 -0.00000 0.00000 -0.00000 -0.00000 2.15231 A12 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.14307 0.00000 0.00000 -0.00000 -0.00000 2.14307 A14 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94488 0.00000 0.00000 -0.00000 -0.00000 1.94488 A16 1.90357 -0.00000 0.00000 -0.00000 -0.00000 1.90357 A17 1.85871 -0.00000 0.00000 0.00000 0.00000 1.85871 A18 1.93203 -0.00000 0.00000 0.00000 0.00000 1.93203 A19 1.91832 -0.00000 0.00000 0.00000 0.00000 1.91832 A20 1.90455 0.00000 0.00000 0.00000 0.00000 1.90455 A21 1.91323 0.00000 0.00000 -0.00000 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3.14081 D30 0.94176 0.00000 0.00000 0.00001 0.00001 0.94177 D31 3.06948 0.00000 0.00000 0.00001 0.00001 3.06949 D32 -1.09817 0.00000 0.00000 0.00001 0.00001 -1.09816 D33 3.06347 0.00000 0.00000 0.00001 0.00001 3.06348 D34 -1.09199 0.00000 0.00000 0.00001 0.00001 -1.09198 D35 1.02353 0.00000 0.00000 0.00001 0.00001 1.02354 D36 -1.11453 -0.00000 0.00000 0.00001 0.00001 -1.11452 D37 1.01319 0.00000 0.00000 0.00001 0.00001 1.01320 D38 3.12872 0.00000 0.00000 0.00001 0.00001 3.12873 D39 -1.00646 -0.00000 0.00000 0.00001 0.00001 -1.00646 D40 1.11664 0.00000 0.00000 0.00001 0.00001 1.11665 D41 -3.10192 -0.00000 0.00000 0.00001 0.00001 -3.10192 D42 -3.12331 0.00000 0.00000 0.00001 0.00001 -3.12331 D43 -1.00021 0.00000 0.00000 0.00001 0.00001 -1.00020 D44 1.06441 -0.00000 0.00000 0.00001 0.00001 1.06442 D45 1.05575 -0.00000 0.00000 0.00001 0.00001 1.05576 D46 -3.10433 0.00000 0.00000 0.00001 0.00001 -3.10432 D47 -1.03971 -0.00000 0.00000 0.00001 0.00001 -1.03970 D48 -0.02297 -0.00000 0.00000 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-3.14082 D85 0.00697 -0.00000 0.00000 -0.00000 -0.00000 0.00696 D86 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D87 -3.11596 -0.00000 0.00000 0.00000 0.00000 -3.11596 D88 0.01623 0.00000 0.00000 0.00000 0.00000 0.01623 D89 3.13914 0.00000 0.00000 -0.00000 -0.00000 3.13914 D90 0.00129 0.00000 0.00000 0.00000 0.00000 0.00129 D91 0.00689 0.00000 0.00000 0.00000 0.00000 0.00689 D92 -3.13095 0.00000 0.00000 0.00000 0.00000 -3.13095 D93 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 D94 0.00238 0.00000 0.00000 0.00000 0.00000 0.00238 D95 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00465 D96 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D97 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D98 -3.13421 0.00000 0.00000 -0.00000 -0.00000 -3.13421 D99 3.13807 -0.00000 0.00000 -0.00000 -0.00000 3.13807 D100 0.00408 0.00000 0.00000 -0.00000 -0.00000 0.00408 D101 -3.11013 0.00000 0.00000 -0.00000 -0.00000 -3.11013 D102 0.02546 0.00000 0.00000 0.00000 0.00000 0.02546 D103 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D104 3.13583 -0.00000 0.00000 -0.00000 -0.00000 3.13583 D105 -0.02050 -0.00000 0.00000 0.00000 0.00000 -0.02050 D106 3.10838 -0.00000 0.00000 0.00000 0.00000 3.10838 D107 -3.13041 -0.00000 0.00000 0.00000 0.00000 -3.13041 D108 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00153 D109 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14065 D110 0.00121 -0.00000 0.00000 -0.00000 -0.00000 0.00121 D111 0.00507 0.00000 0.00000 -0.00000 -0.00000 0.00507 D112 -3.13437 0.00000 0.00000 -0.00000 -0.00000 -3.13437 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D115 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D116 3.13938 0.00000 0.00000 0.00000 0.00000 3.13938 D117 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 3.14050 0.00000 0.00000 -0.00000 -0.00000 3.14050 D119 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D120 -0.00021 0.00000 0.00000 -0.00000 -0.00000 -0.00021 D121 3.13044 0.00000 0.00000 0.00000 0.00000 3.13044 D122 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D123 -0.01003 0.00000 0.00000 0.00000 0.00000 -0.01003 D124 -3.13907 -0.00000 0.00000 -0.00000 -0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000252 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-3.210641D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963024 7.943721 6.660959 2 9 0 -2.017638 10.800347 2.891116 3 9 0 2.343953 9.541058 -0.062662 4 8 0 1.107483 8.410690 4.434451 5 7 0 1.136122 11.165402 5.059621 6 7 0 2.178833 10.894633 5.869971 7 7 0 2.712353 12.542449 4.419265 8 7 0 -0.481834 7.355676 6.489840 9 7 0 3.710763 4.229932 12.044733 10 6 0 3.096890 11.744587 5.450719 11 6 0 1.473290 12.143730 4.199506 12 6 0 -0.086409 10.390980 5.135923 13 6 0 -0.045349 9.171870 4.179309 14 6 0 -1.329308 8.305100 4.363561 15 6 0 -1.300494 7.076295 3.444794 16 6 0 -1.461603 7.858345 5.796298 17 6 0 -2.194820 7.254337 8.033359 18 6 0 -0.875547 7.013320 7.768709 19 6 0 2.937336 4.702907 11.324590 20 6 0 0.107874 6.426478 8.697203 21 6 0 -0.142361 6.376841 10.074673 22 6 0 0.779912 5.809695 10.939799 23 6 0 1.975687 5.289791 10.430394 24 6 0 2.242029 5.342010 9.058052 25 6 0 1.310252 5.908234 8.200760 26 6 0 0.057535 9.665801 2.741239 27 6 0 1.171749 9.358344 1.961523 28 6 0 1.260285 9.850213 0.668270 29 6 0 0.278763 10.647971 0.102634 30 6 0 -0.837669 10.960955 0.871628 31 6 0 -0.925920 10.468036 2.162606 32 1 0 4.074840 11.795256 5.907716 33 1 0 0.791886 12.527199 3.452285 34 1 0 0.984187 7.984373 5.301532 35 1 0 -2.195659 8.924045 4.116252 36 1 0 -2.751467 7.048970 8.935573 37 1 0 -1.056015 6.799341 10.478845 38 1 0 0.585291 5.774341 12.005630 39 1 0 3.171063 4.938263 8.671737 40 1 0 1.505804 5.946465 7.135426 41 1 0 1.964114 8.743495 2.368325 42 1 0 0.391100 11.011741 -0.911546 43 1 0 -1.638654 11.580971 0.486635 44 1 0 -0.933341 11.037672 4.900442 45 1 0 -0.173312 10.049988 6.169141 46 1 0 -0.411168 6.478173 3.653690 47 1 0 -2.187103 6.460140 3.608854 48 1 0 -1.280054 7.382826 2.396581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823462 0.000000 3 F 8.713356 5.416095 0.000000 4 O 4.663092 4.225958 4.799023 0.000000 5 N 5.454037 3.844721 5.507734 2.824906 0.000000 6 N 5.980990 5.147119 6.087328 3.062430 1.348046 7 N 7.640903 5.267159 5.406638 4.432524 2.188793 8 N 2.555657 5.212989 7.462991 2.804212 4.379191 9 N 9.344339 12.640159 13.291548 9.064887 10.174542 10 C 7.254917 5.796684 5.984966 4.013155 2.081591 11 C 6.586328 3.962718 5.069322 3.758271 1.345588 12 C 4.073049 2.989378 5.801234 2.416400 1.449184 13 C 4.022408 2.863791 4.882559 1.404818 2.478910 14 C 2.842123 2.977944 5.883187 2.440107 3.839814 15 C 3.722922 3.832677 5.626659 2.925471 5.026485 16 C 1.734703 4.171885 7.186180 2.959715 4.269367 17 C 1.717227 6.248859 9.559033 5.019412 5.935884 18 C 2.539747 6.279877 8.836573 4.123388 5.350304 19 C 8.189419 11.526232 12.386659 8.035548 9.179218 20 C 3.984812 7.573583 9.562211 4.807012 6.061905 21 C 4.697307 8.642196 10.906859 6.124602 7.050927 22 C 6.072241 9.874927 11.722775 7.013703 7.961594 23 C 6.755949 10.156454 11.327537 6.815065 8.004553 24 C 6.293452 9.271963 10.041405 5.664069 7.149991 25 C 4.977457 7.949838 9.085708 4.526421 6.126573 26 C 5.239613 2.369810 3.620101 2.354710 2.964296 27 C 6.417337 3.621561 2.346224 2.649067 3.586774 28 C 7.575182 4.072908 1.343195 4.034811 4.585750 29 C 7.799601 3.615564 2.348955 4.945386 5.057126 30 C 6.865653 2.344451 3.607177 4.793869 4.634321 31 C 5.545912 1.353885 4.062410 3.678135 3.623677 32 H 8.058116 6.870808 6.612321 4.736138 3.122826 33 H 6.738191 3.345199 4.866293 4.243808 2.134601 34 H 4.174946 4.769776 5.748635 0.974051 3.193830 35 H 2.832917 2.247922 6.200976 3.357906 4.124850 36 H 2.453406 7.151698 10.636825 6.083245 6.861586 37 H 4.418432 8.631708 11.410528 6.619053 7.296296 38 H 6.772168 10.728949 12.764197 8.034039 8.809881 39 H 7.120606 9.731506 9.907551 5.854119 7.481018 40 H 4.917781 7.347719 8.089256 3.677816 5.628759 41 H 6.583543 4.512017 2.586519 2.261295 3.714065 42 H 8.832086 4.506323 2.587884 5.988185 6.019428 43 H 7.287374 2.556273 4.508229 5.759966 5.365099 44 H 4.097751 2.295520 6.132936 3.359039 2.079503 45 H 3.529978 3.835364 6.740252 2.708668 2.046900 46 H 4.207548 4.673697 5.548264 2.578858 5.132335 47 H 3.481151 4.402415 6.595646 3.916701 5.940373 48 H 4.618648 3.531012 4.882547 3.302992 5.218963 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470749 6.433717 0.000000 9 N 9.213725 11.324421 7.629219 0.000000 10 C 1.319479 1.359539 5.757567 10.016382 0.000000 11 C 2.201929 1.320056 5.656288 11.365829 2.088283 12 C 2.433889 3.602150 3.347017 10.005432 3.473434 13 C 3.282260 4.361570 2.971133 10.019781 4.255469 14 C 4.613242 5.856043 2.478039 10.050358 5.709922 15 C 5.706741 6.850647 3.165527 10.352460 6.719648 16 C 4.741017 6.423313 1.301393 8.886039 6.000180 17 C 6.087762 8.068838 2.308039 7.753326 7.405037 18 C 5.291411 7.393447 1.381204 6.860457 6.598350 19 C 8.286475 10.449523 6.488661 1.157800 9.171319 20 C 5.678602 7.905008 2.466499 5.386240 6.910583 21 C 6.593777 8.840121 3.731540 4.830830 7.790147 22 C 7.315513 9.569831 4.876905 3.508051 8.409598 23 C 7.228622 9.448671 5.082839 2.596128 8.229134 24 C 6.403083 8.578220 4.250882 3.509153 7.398421 25 C 5.572359 7.763916 2.869479 4.832730 6.694612 26 C 3.974782 4.258982 4.436169 11.377598 4.571685 27 C 4.318607 4.307260 5.220217 11.593892 4.644870 28 C 5.384444 4.840103 6.568742 12.923479 5.462013 29 C 6.077276 5.305159 7.225933 13.985119 6.143811 30 C 5.838417 5.262082 6.684980 13.814238 6.087931 31 C 4.854485 4.757387 5.348733 12.572557 5.350165 32 H 2.099379 2.151779 6.388429 9.748316 1.080648 33 H 3.230186 2.150227 6.131374 12.296123 3.149486 34 H 3.196860 4.953888 1.989109 8.185402 4.315667 35 H 5.108319 6.105181 3.321279 10.944465 6.143886 36 H 6.963828 8.968203 3.350659 7.705470 8.270206 37 H 6.962570 9.159825 4.068336 5.637024 8.184384 38 H 8.148809 10.386752 5.836380 3.486445 9.215142 39 H 6.656783 8.724539 4.893692 3.488568 7.530373 40 H 5.151573 7.234659 2.520587 5.648860 6.244038 41 H 4.115218 4.381583 4.989548 10.819238 4.448695 42 H 7.014177 6.012390 8.301165 14.995941 6.952466 43 H 6.635102 5.943171 7.431676 14.705225 6.862527 44 H 3.262832 3.973282 4.035732 10.906599 4.128595 45 H 2.517044 4.195412 2.730815 9.136830 3.752601 46 H 5.578989 6.864250 2.969638 9.615326 6.578062 47 H 6.621085 7.852127 3.465545 10.531985 7.696650 48 H 6.030019 6.830247 4.170451 11.310872 6.892776 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337457 1.550170 0.000000 14 C 4.755686 2.547986 1.560061 0.000000 15 C 5.826007 3.914212 2.550752 1.534576 0.000000 16 C 5.433955 2.956601 2.519082 1.506594 2.483370 17 C 7.215235 4.762254 4.811534 3.914157 4.678295 18 C 6.676627 4.354640 4.269937 3.670099 4.345203 19 C 10.405581 8.932906 8.939971 8.923898 9.256530 20 C 7.401392 5.332704 5.288858 4.937121 5.476637 21 C 8.389572 6.364565 6.525098 6.143600 6.766520 22 C 9.275361 7.444707 7.595360 7.343212 7.880829 23 C 9.276467 7.635823 7.630935 7.538006 7.919820 24 C 8.394035 6.804177 6.610753 6.600954 6.860457 25 C 7.410670 5.607040 5.353601 5.237971 5.549736 26 C 3.204845 2.506215 1.524007 2.531159 3.007452 27 C 3.585788 3.567369 2.536667 3.624141 3.676931 28 C 4.216067 4.697440 3.806866 4.769543 4.686288 29 C 4.522007 5.053058 4.347781 5.121566 5.140131 30 C 4.220693 4.367319 3.843091 4.414620 4.682518 31 C 3.565546 3.090523 2.553927 3.112108 3.645300 32 H 3.131690 4.459109 5.181264 6.615922 7.564971 33 H 1.081526 2.858229 3.533803 4.812069 5.838704 34 H 4.330581 2.639197 1.931185 2.516926 3.080884 35 H 4.882057 2.764156 2.165462 1.093078 2.160175 36 H 8.138518 5.719170 5.869568 4.950120 5.679324 37 H 8.624962 6.510516 6.806944 6.303863 7.043745 38 H 10.114012 8.304061 8.555245 8.274760 8.862234 39 H 8.648818 7.269473 6.960650 7.081618 7.203259 40 H 6.857607 5.127072 4.641975 4.613485 4.772063 41 H 3.893036 3.818174 2.738816 3.875537 3.820472 42 H 5.345595 6.097971 5.430693 6.173530 6.109576 43 H 4.877120 5.043949 4.688095 5.085035 5.399737 44 H 2.739808 1.091309 2.188556 2.812824 4.236297 45 H 3.312780 1.091497 2.178737 2.764250 4.187535 46 H 5.995634 4.196730 2.768773 2.164384 1.091919 47 H 6.786054 4.711301 3.502286 2.170086 1.092080 48 H 5.787715 4.240021 2.811280 2.173023 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737537 6.609162 5.702664 0.000000 20 C 3.595657 2.535437 1.474314 4.228441 0.000000 21 C 4.715904 3.024822 2.502026 3.721409 1.400894 22 C 5.973020 4.402660 3.774264 2.455102 2.421011 23 C 6.315638 5.195993 4.264347 1.438329 2.790113 24 C 5.539664 4.938889 3.764966 2.455422 2.420930 25 C 4.155425 3.758397 2.487087 3.722705 1.400266 26 C 3.861095 6.236569 5.760360 10.324605 6.780062 27 C 4.887744 7.254504 6.588928 10.604594 7.422739 28 C 6.137824 8.539371 7.938890 11.952590 8.804191 29 C 6.574853 8.973949 8.562232 12.974748 9.576890 30 C 5.853875 8.177485 7.947011 12.754538 9.093687 31 C 4.505680 6.812026 6.585286 11.493625 7.752669 32 H 6.794401 8.027886 7.129975 8.996547 7.234766 33 H 5.689535 7.596692 7.198244 11.304676 8.074394 34 H 2.498513 4.254635 3.238599 7.131623 3.837388 35 H 2.120639 4.258128 4.328280 9.804376 5.703439 36 H 3.489110 1.079825 2.209506 6.601053 2.936009 37 H 4.817908 2.735745 2.724553 4.588810 2.160535 38 H 6.862118 5.069354 4.649798 2.672808 3.405716 39 H 6.185194 5.879152 4.636419 2.673509 3.405666 40 H 3.775454 4.026342 2.685155 4.598349 2.150294 41 H 4.926462 7.183797 6.342029 9.873611 6.990629 42 H 7.640130 10.040737 9.640467 14.000276 10.650489 43 H 6.487049 8.716772 8.629853 13.627499 9.850512 44 H 3.345106 5.071500 4.942236 9.817386 6.063219 45 H 2.569437 3.921412 3.503299 8.052705 4.427188 46 H 2.756638 4.792217 4.175573 8.556094 5.070414 47 H 2.695596 4.495225 4.396656 9.427636 5.582056 48 H 3.437609 5.711967 5.399993 10.231212 6.522176 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428475 1.398923 0.000000 25 C 2.416863 2.791650 2.407601 1.387000 0.000000 26 C 8.039680 9.088881 9.052727 7.960484 6.744996 27 C 8.742965 9.662085 9.429804 8.224182 7.130955 28 C 10.124828 11.048115 10.798532 9.574767 8.501770 29 C 10.856401 11.878729 11.758072 10.592788 9.439741 30 C 10.305027 11.424540 11.465037 10.395895 9.157496 31 C 8.941624 10.082119 10.177910 9.157468 7.889966 32 H 8.031659 8.485597 8.196471 7.411357 6.896234 33 H 9.086019 10.059218 10.123016 9.227919 8.162562 34 H 5.161022 6.046570 5.877845 4.761900 3.580809 35 H 6.797577 8.069324 8.395017 7.546220 6.170068 36 H 2.925191 4.245393 5.260721 5.278610 4.282381 37 H 1.084724 2.136002 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156237 3.408799 3.875634 39 H 3.875115 3.408974 2.155312 1.084138 2.150647 40 H 3.397181 3.875420 3.392466 2.145667 1.083807 41 H 8.332232 9.136722 8.770699 7.509979 6.517940 42 H 11.935823 12.948623 12.802001 11.617430 10.484500 43 H 11.011463 12.183010 12.309376 11.289532 10.019167 44 H 7.008684 8.169505 8.490049 7.733645 6.498995 45 H 5.361543 6.453519 6.740619 6.028660 4.845882 46 H 6.427405 7.413023 7.282378 6.126781 4.895300 47 H 6.781941 7.935302 8.076629 7.110639 5.798421 48 H 7.826841 8.927753 8.917555 7.806741 6.524768 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385550 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540748 5.471647 6.257532 7.030323 7.084559 33 H 3.038496 3.522544 3.890552 3.874914 3.430504 34 H 3.200153 3.616440 5.002470 5.883954 5.639437 35 H 2.741850 4.021307 4.968895 5.020340 4.064569 36 H 7.287528 8.328398 9.606738 10.007792 9.164794 37 H 8.326291 9.168217 10.531877 11.147167 10.472121 38 H 10.062352 10.680502 12.066652 12.865751 12.364942 39 H 8.198443 8.280178 9.582996 10.695592 10.638818 40 H 5.936313 6.206592 7.558018 8.548096 8.358955 41 H 2.150525 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166140 43 H 3.410011 3.874756 3.381178 2.166664 1.083613 44 H 2.743360 3.986075 4.912569 4.963872 4.030680 45 H 3.457079 4.471198 5.688118 6.112647 5.416167 46 H 3.348615 3.696544 4.803867 5.520255 5.293119 47 H 4.008418 4.732353 5.658985 5.992662 5.437896 48 H 2.668316 3.178566 3.940607 4.284072 3.914613 31 32 33 34 35 31 C 0.000000 32 H 6.387093 0.000000 33 H 2.975615 4.164453 0.000000 34 H 4.435081 4.943928 4.908560 0.000000 35 H 2.795152 7.125472 4.727472 3.521263 0.000000 36 H 7.803570 8.848368 8.522487 5.294936 5.201027 37 H 9.090438 8.495886 9.251791 5.689578 6.804097 38 H 11.009072 9.252726 10.899702 7.070241 8.938491 39 H 9.472721 7.448154 9.512892 5.041775 8.089537 40 H 7.147504 6.505043 7.575042 2.790756 5.628696 41 H 3.371744 5.127933 4.106764 3.184372 4.515701 42 H 3.388299 7.790133 4.636839 6.936789 6.027317 43 H 2.134360 7.878963 3.949425 6.557289 4.532508 44 H 2.796477 5.164341 2.700418 3.627730 2.583760 45 H 4.097988 4.600120 3.801248 2.521769 3.093863 46 H 4.290374 7.312747 6.170788 2.632686 3.062787 47 H 4.443584 8.541672 6.760776 3.904552 2.515622 48 H 3.114270 7.776407 5.645532 3.731942 2.484141 36 37 38 39 40 36 H 0.000000 37 H 2.306200 0.000000 38 H 4.709978 2.464871 0.000000 39 H 6.292937 4.959581 4.301173 0.000000 40 H 4.751884 4.297530 4.959422 2.479882 0.000000 41 H 8.260561 8.870256 10.178148 7.461201 5.546051 42 H 11.070006 12.230268 13.939926 11.681381 9.573575 43 H 9.652043 11.092687 13.090078 11.586839 9.265079 44 H 5.957986 7.006930 8.971767 8.262662 6.071652 45 H 4.827643 5.469865 7.274700 6.601331 4.537845 46 H 5.805264 6.863068 8.440570 6.354880 4.009985 47 H 5.388800 6.970738 8.869180 7.527206 5.132069 48 H 6.710807 8.106395 9.919706 8.072541 5.681618 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479968 5.961043 4.502703 0.000000 45 H 4.552111 7.167961 6.064817 1.778415 0.000000 46 H 3.525027 6.483691 6.129886 4.755637 4.375149 47 H 4.897471 6.913625 6.022620 4.918730 4.847415 48 H 3.518074 5.187050 4.626112 4.443808 4.750878 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361375 0.0722599 0.0650453 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9194457952 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000007 0.000015 -0.000017 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39945603. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3155. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2964 932. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3536. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 1359 733. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000147 -0.000003547 -0.000001525 2 9 -0.000001019 -0.000001356 -0.000000254 3 9 0.000001347 0.000003429 0.000001106 4 8 0.000000588 0.000000906 0.000000412 5 7 -0.000002646 0.000001155 0.000001038 6 7 -0.000002047 0.000001583 0.000001781 7 7 -0.000003451 0.000002265 0.000002202 8 7 0.000000652 -0.000000923 -0.000000827 9 7 0.000001191 0.000001223 0.000000108 10 6 -0.000002770 0.000002586 0.000001947 11 6 -0.000002910 0.000001341 0.000001329 12 6 -0.000001431 -0.000000378 0.000000200 13 6 -0.000000333 -0.000000156 0.000000079 14 6 0.000001034 -0.000000911 -0.000000650 15 6 0.000001952 -0.000000924 -0.000001072 16 6 0.000000463 -0.000001783 -0.000000994 17 6 0.000000115 -0.000003059 -0.000001311 18 6 0.000000327 -0.000001855 -0.000000671 19 6 0.000001092 0.000000730 0.000000021 20 6 0.000000549 -0.000001115 -0.000000780 21 6 0.000000099 -0.000001803 -0.000000807 22 6 0.000000069 -0.000001132 -0.000000668 23 6 0.000001037 -0.000000004 -0.000000181 24 6 0.000001316 0.000000857 -0.000000223 25 6 0.000001324 0.000000093 -0.000000318 26 6 0.000000183 0.000000503 -0.000000031 27 6 0.000000627 0.000001711 0.000000743 28 6 0.000000661 0.000002260 0.000000709 29 6 0.000000437 0.000001498 0.000000484 30 6 -0.000000380 0.000000221 0.000000376 31 6 -0.000000414 -0.000000294 -0.000000080 32 1 -0.000003185 0.000003288 0.000002532 33 1 -0.000002735 0.000001060 0.000001396 34 1 0.000000479 0.000000683 0.000000015 35 1 0.000000239 -0.000001875 -0.000000937 36 1 -0.000000112 -0.000003829 -0.000001702 37 1 -0.000000518 -0.000002747 -0.000001041 38 1 -0.000000207 -0.000001669 -0.000000669 39 1 0.000002021 0.000001694 0.000000130 40 1 0.000001734 0.000000607 -0.000000285 41 1 0.000001018 0.000002435 0.000000714 42 1 0.000000347 0.000001885 0.000000738 43 1 -0.000000794 -0.000000366 0.000000069 44 1 -0.000002117 -0.000000976 0.000000169 45 1 -0.000001732 -0.000000728 0.000000266 46 1 0.000002706 -0.000000144 -0.000000880 47 1 0.000002712 -0.000001791 -0.000001633 48 1 0.000002334 -0.000000646 -0.000001025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003829 RMS 0.000001448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000463 RMS 0.000000085 Search for a local minimum. Step number 72 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 72 DE= -1.18D-11 DEPred=-3.21D-11 R= 3.68D-01 Trust test= 3.68D-01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00165 0.00251 0.00291 0.00331 0.00682 Eigenvalues --- 0.00848 0.00999 0.01284 0.01439 0.01639 Eigenvalues --- 0.01706 0.01816 0.01894 0.02091 0.02102 Eigenvalues --- 0.02151 0.02160 0.02192 0.02197 0.02204 Eigenvalues --- 0.02207 0.02212 0.02223 0.02234 0.02240 Eigenvalues --- 0.02266 0.02273 0.02283 0.02303 0.02452 Eigenvalues --- 0.02489 0.02520 0.03003 0.03756 0.04573 Eigenvalues --- 0.04836 0.05140 0.05419 0.05544 0.05631 Eigenvalues --- 0.05666 0.06015 0.06640 0.06859 0.07340 Eigenvalues --- 0.07895 0.08402 0.08689 0.09513 0.12673 Eigenvalues --- 0.14705 0.15501 0.15946 0.15969 0.15986 Eigenvalues --- 0.16000 0.16003 0.16004 0.16009 0.16014 Eigenvalues --- 0.16037 0.16040 0.16242 0.17164 0.17506 Eigenvalues --- 0.18865 0.19959 0.21780 0.21997 0.22041 Eigenvalues --- 0.22770 0.22946 0.23340 0.23690 0.24106 Eigenvalues --- 0.24631 0.24683 0.24888 0.24953 0.24991 Eigenvalues --- 0.25106 0.25528 0.25944 0.26321 0.27378 Eigenvalues --- 0.29099 0.29412 0.29714 0.30720 0.31322 Eigenvalues --- 0.33267 0.34191 0.34278 0.34567 0.34603 Eigenvalues --- 0.34720 0.34902 0.34998 0.35444 0.35452 Eigenvalues --- 0.35494 0.35522 0.35548 0.35589 0.35625 Eigenvalues --- 0.35743 0.35811 0.36098 0.36273 0.37683 Eigenvalues --- 0.38530 0.39492 0.40318 0.42427 0.42558 Eigenvalues --- 0.43129 0.43724 0.45834 0.46151 0.46585 Eigenvalues --- 0.46912 0.47053 0.47202 0.47452 0.47740 Eigenvalues --- 0.48055 0.49234 0.50417 0.52156 0.52658 Eigenvalues --- 0.53108 0.53696 0.54175 0.56472 0.60140 Eigenvalues --- 0.65013 0.68222 1.30854 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-1.26111826D-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: 0.47806 0.52194 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002283 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 -0.00000 0.00000 0.00000 0.00000 3.27811 R2 3.24509 -0.00000 -0.00000 0.00000 0.00000 3.24509 R3 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R4 2.53827 0.00000 -0.00000 0.00000 0.00000 2.53827 R5 2.65472 0.00000 0.00000 0.00000 0.00000 2.65472 R6 1.84069 -0.00000 0.00000 -0.00000 0.00000 1.84069 R7 2.54744 0.00000 0.00000 0.00000 0.00000 2.54744 R8 2.54279 -0.00000 -0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 -0.00000 -0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R11 2.56916 -0.00000 -0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 -0.00000 -0.00000 0.00000 0.00000 2.49454 R13 2.45928 -0.00000 -0.00000 -0.00000 -0.00000 2.45928 R14 2.61010 0.00000 0.00000 -0.00000 0.00000 2.61010 R15 2.18792 -0.00000 -0.00000 -0.00000 -0.00000 2.18792 R16 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R17 2.04379 -0.00000 -0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 -0.00000 0.00000 0.00000 0.00000 2.92940 R19 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.94809 -0.00000 -0.00000 -0.00000 -0.00000 2.94809 R22 2.87996 0.00000 0.00000 0.00000 0.00000 2.87996 R23 2.89993 0.00000 0.00000 0.00000 0.00000 2.89993 R24 2.84705 0.00000 0.00000 0.00000 0.00000 2.84705 R25 2.06562 -0.00000 0.00000 0.00000 0.00000 2.06562 R26 2.06343 0.00000 0.00000 0.00000 0.00000 2.06343 R27 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R28 2.06416 0.00000 -0.00000 0.00000 0.00000 2.06416 R29 2.58320 -0.00000 -0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 0.00000 -0.00000 0.00000 0.00000 2.04057 R31 2.78605 -0.00000 -0.00000 -0.00000 -0.00000 2.78605 R32 2.71805 -0.00000 -0.00000 -0.00000 -0.00000 2.71805 R33 2.64731 -0.00000 0.00000 -0.00000 -0.00000 2.64731 R34 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R35 2.61895 -0.00000 -0.00000 0.00000 -0.00000 2.61895 R36 2.04983 0.00000 -0.00000 0.00000 0.00000 2.04983 R37 2.64540 0.00000 0.00000 -0.00000 0.00000 2.64540 R38 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R39 2.64358 0.00000 -0.00000 0.00000 0.00000 2.64358 R40 2.62105 -0.00000 -0.00000 -0.00000 -0.00000 2.62105 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 0.00000 -0.00000 0.00000 0.00000 2.04810 R43 2.63477 -0.00000 -0.00000 -0.00000 -0.00000 2.63477 R44 2.63587 -0.00000 0.00000 0.00000 0.00000 2.63587 R45 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R46 2.04525 -0.00000 -0.00000 -0.00000 -0.00000 2.04525 R47 2.61831 -0.00000 -0.00000 -0.00000 -0.00000 2.61831 R48 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R49 2.04712 0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61670 -0.00000 -0.00000 -0.00000 -0.00000 2.61669 R51 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 A1 1.56220 0.00000 0.00000 0.00000 0.00000 1.56220 A2 1.87020 -0.00000 -0.00000 -0.00000 -0.00000 1.87019 A3 1.91396 -0.00000 -0.00000 -0.00000 -0.00000 1.91396 A4 2.11010 0.00000 -0.00000 0.00000 -0.00000 2.11010 A5 2.25696 -0.00000 0.00000 -0.00000 -0.00000 2.25696 A6 1.79034 -0.00000 -0.00000 -0.00000 -0.00000 1.79034 A7 1.78701 0.00000 0.00000 0.00000 0.00000 1.78701 A8 1.95473 0.00000 0.00000 -0.00000 0.00000 1.95473 A9 2.00678 -0.00000 -0.00000 -0.00000 -0.00000 2.00678 A10 2.12408 0.00000 -0.00000 -0.00000 -0.00000 2.12408 A11 2.15231 0.00000 0.00000 0.00000 0.00000 2.15231 A12 1.92665 -0.00000 -0.00000 -0.00000 -0.00000 1.92665 A13 2.14307 0.00000 0.00000 0.00000 0.00000 2.14307 A14 2.21343 -0.00000 -0.00000 -0.00000 -0.00000 2.21343 A15 1.94488 -0.00000 0.00000 0.00000 0.00000 1.94488 A16 1.90357 0.00000 0.00000 -0.00000 0.00000 1.90357 A17 1.85871 0.00000 -0.00000 0.00000 0.00000 1.85871 A18 1.93203 -0.00000 -0.00000 -0.00000 -0.00000 1.93203 A19 1.91832 0.00000 -0.00000 -0.00000 -0.00000 1.91832 A20 1.90455 0.00000 -0.00000 -0.00000 -0.00000 1.90455 A21 1.91323 0.00000 0.00000 0.00000 0.00000 1.91323 A22 1.93146 -0.00000 0.00000 0.00000 0.00000 1.93146 A23 1.86668 0.00000 0.00000 -0.00000 -0.00000 1.86668 A24 1.92012 0.00000 -0.00000 -0.00000 -0.00000 1.92012 A25 1.90626 -0.00000 0.00000 0.00000 0.00000 1.90626 A26 1.92525 -0.00000 -0.00000 -0.00000 -0.00000 1.92525 A27 1.93770 -0.00000 0.00000 0.00000 0.00000 1.93770 A28 1.92766 0.00000 0.00000 0.00000 0.00000 1.92767 A29 1.88702 0.00000 -0.00000 -0.00000 -0.00000 1.88702 A30 1.91088 -0.00000 -0.00000 -0.00000 -0.00000 1.91087 A31 1.91011 0.00000 0.00000 -0.00000 -0.00000 1.91011 A32 1.88964 -0.00000 -0.00000 -0.00000 -0.00000 1.88964 A33 1.91705 -0.00000 -0.00000 -0.00000 -0.00000 1.91705 A34 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A35 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A36 1.90015 0.00000 0.00000 0.00000 0.00000 1.90015 A37 1.89871 -0.00000 -0.00000 -0.00000 -0.00000 1.89871 A38 1.89408 -0.00000 0.00000 0.00000 0.00000 1.89408 A39 1.98777 -0.00000 -0.00000 -0.00000 -0.00000 1.98777 A40 2.13580 0.00000 -0.00000 -0.00000 -0.00000 2.13580 A41 2.15943 -0.00000 0.00000 0.00000 0.00000 2.15943 A42 1.92602 -0.00000 0.00000 -0.00000 -0.00000 1.92602 A43 2.11004 0.00000 -0.00000 0.00000 -0.00000 2.11004 A44 2.24687 0.00000 0.00000 -0.00000 0.00000 2.24687 A45 1.99397 0.00000 -0.00000 0.00000 0.00000 1.99397 A46 2.08477 -0.00000 -0.00000 0.00000 -0.00000 2.08477 A47 2.20435 0.00000 0.00000 -0.00000 0.00000 2.20435 A48 2.11088 -0.00000 -0.00000 -0.00000 -0.00000 2.11087 A49 2.09071 -0.00000 0.00000 -0.00000 0.00000 2.09071 A50 2.08160 0.00000 -0.00000 0.00000 -0.00000 2.08160 A51 2.10532 -0.00000 0.00000 -0.00000 0.00000 2.10532 A52 2.09789 0.00000 0.00000 -0.00000 0.00000 2.09789 A53 2.07982 -0.00000 -0.00000 0.00000 -0.00000 2.07982 A54 2.08665 0.00000 0.00000 -0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -0.00135 D116 3.13938 -0.00000 -0.00000 -0.00000 -0.00000 3.13938 D117 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D118 3.14050 -0.00000 0.00000 0.00000 0.00000 3.14050 D119 -3.14066 -0.00000 -0.00000 0.00000 -0.00000 -3.14066 D120 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 D121 3.13044 -0.00000 -0.00000 -0.00000 -0.00000 3.13044 D122 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D123 -0.01003 -0.00000 -0.00000 -0.00000 -0.00000 -0.01004 D124 -3.13907 0.00000 0.00000 0.00000 0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.152074D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963038 7.943684 6.660949 2 9 0 -2.017632 10.800361 2.891122 3 9 0 2.343943 9.541044 -0.062667 4 8 0 1.107476 8.410683 4.434450 5 7 0 1.136132 11.165393 5.059627 6 7 0 2.178839 10.894616 5.869979 7 7 0 2.712378 12.542421 4.419268 8 7 0 -0.481836 7.355686 6.489842 9 7 0 3.710778 4.229971 12.044738 10 6 0 3.096905 11.744559 5.450725 11 6 0 1.473311 12.143714 4.199508 12 6 0 -0.086405 10.390980 5.135925 13 6 0 -0.045352 9.171870 4.179310 14 6 0 -1.329315 8.305109 4.363564 15 6 0 -1.300514 7.076308 3.444790 16 6 0 -1.461609 7.858344 5.796297 17 6 0 -2.194832 7.254302 8.033348 18 6 0 -0.875553 7.013312 7.768706 19 6 0 2.937348 4.702938 11.324594 20 6 0 0.107873 6.426480 8.697201 21 6 0 -0.142373 6.376822 10.074668 22 6 0 0.779903 5.809686 10.939796 23 6 0 1.975694 5.289813 10.430396 24 6 0 2.242048 5.342053 9.058057 25 6 0 1.310266 5.908267 8.200763 26 6 0 0.057532 9.665801 2.741240 27 6 0 1.171742 9.358336 1.961520 28 6 0 1.260279 9.850206 0.668267 29 6 0 0.278761 10.647972 0.102634 30 6 0 -0.837667 10.960963 0.871632 31 6 0 -0.925919 10.468043 2.162609 32 1 0 4.074855 11.795220 5.907724 33 1 0 0.791913 12.527190 3.452285 34 1 0 0.984180 7.984370 5.301531 35 1 0 -2.195662 8.924062 4.116261 36 1 0 -2.751482 7.048918 8.935557 37 1 0 -1.056040 6.799298 10.478837 38 1 0 0.585274 5.774315 12.005626 39 1 0 3.171094 4.938330 8.671746 40 1 0 1.505828 5.946515 7.135431 41 1 0 1.964104 8.743482 2.368320 42 1 0 0.391099 11.011742 -0.911546 43 1 0 -1.638649 11.580985 0.486641 44 1 0 -0.933332 11.037677 4.900442 45 1 0 -0.173313 10.049987 6.169142 46 1 0 -0.411187 6.478183 3.653675 47 1 0 -2.187122 6.460154 3.608856 48 1 0 -1.280084 7.382843 2.396578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823483 0.000000 3 F 8.713359 5.416095 0.000000 4 O 4.663097 4.225958 4.799023 0.000000 5 N 5.454066 3.844722 5.507741 2.824906 0.000000 6 N 5.981015 5.147120 6.087340 3.062431 1.348047 7 N 7.640933 5.267162 5.406640 4.432516 2.188793 8 N 2.555657 5.212987 7.462988 2.804206 4.379178 9 N 9.344339 12.640150 13.291538 9.064878 10.174510 10 C 7.254944 5.796686 5.984975 4.013150 2.081592 11 C 6.586360 3.962721 5.069322 3.758264 1.345588 12 C 4.073079 2.989377 5.801236 2.416401 1.449184 13 C 4.022421 2.863791 4.882559 1.404818 2.478910 14 C 2.842123 2.977944 5.883186 2.440107 3.839813 15 C 3.722903 3.832672 5.626655 2.925474 5.026486 16 C 1.734703 4.171890 7.186179 2.959714 4.269370 17 C 1.717227 6.248874 9.559034 5.019415 5.935905 18 C 2.539747 6.279881 8.836571 4.123386 5.350305 19 C 8.189418 11.526224 12.386650 8.035539 9.179189 20 C 3.984812 7.573583 9.562207 4.807007 6.061894 21 C 4.697306 8.642200 10.906862 6.124604 7.050931 22 C 6.072240 9.874928 11.722775 7.013703 7.961589 23 C 6.755949 10.156449 11.327530 6.815057 8.004528 24 C 6.293452 9.271952 10.041390 5.664052 7.149950 25 C 4.977458 7.949829 9.085694 4.526403 6.126536 26 C 5.239624 2.369810 3.620101 2.354711 2.964300 27 C 6.417342 3.621561 2.346225 2.649067 3.586780 28 C 7.575188 4.072907 1.343195 4.034811 4.585757 29 C 7.799611 3.615565 2.348954 4.945387 5.057132 30 C 6.865666 2.344451 3.607177 4.793869 4.634326 31 C 5.545927 1.353885 4.062410 3.678136 3.623681 32 H 8.058140 6.870810 6.612332 4.736134 3.122827 33 H 6.738227 3.345203 4.866287 4.243802 2.134601 34 H 4.174949 4.769775 5.748636 0.974051 3.193825 35 H 2.832921 2.247923 6.200977 3.357905 4.124847 36 H 2.453406 7.151717 10.636826 6.083250 6.861614 37 H 4.418431 8.631720 11.410537 6.619062 7.296317 38 H 6.772167 10.728953 12.764202 8.034043 8.809885 39 H 7.120606 9.731490 9.907529 5.854096 7.480962 40 H 4.917782 7.347704 8.089234 3.677786 5.628706 41 H 6.583545 4.512016 2.586519 2.261295 3.714071 42 H 8.832095 4.506323 2.587884 5.988186 6.019434 43 H 7.287389 2.556273 4.508229 5.759966 5.365102 44 H 4.097790 2.295517 6.132935 3.359039 2.079503 45 H 3.530008 3.835360 6.740255 2.708670 2.046900 46 H 4.207533 4.673689 5.548248 2.578857 5.132332 47 H 3.481118 4.402416 6.595644 3.916701 5.940373 48 H 4.618630 3.531003 4.882550 3.303002 5.218968 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470732 6.433700 0.000000 9 N 9.213684 11.324372 7.629219 0.000000 10 C 1.319479 1.359539 5.757548 10.016331 0.000000 11 C 2.201929 1.320056 5.656274 11.365792 2.088283 12 C 2.433889 3.602149 3.347008 10.005415 3.473433 13 C 3.282261 4.361567 2.971128 10.019772 4.255468 14 C 4.613239 5.856039 2.478040 10.050359 5.709918 15 C 5.706743 6.850642 3.165538 10.352477 6.719646 16 C 4.741017 6.423313 1.301393 8.886039 6.000179 17 C 6.087778 8.068858 2.308039 7.753325 7.405055 18 C 5.291407 7.393444 1.381204 6.860457 6.598345 19 C 8.286436 10.449479 6.488661 1.157800 9.171272 20 C 5.678585 7.904991 2.466499 5.386240 6.910564 21 C 6.593777 8.840122 3.731540 4.830830 7.790146 22 C 7.315503 9.569821 4.876905 3.508051 8.409586 23 C 7.228588 9.448634 5.082839 2.596128 8.229094 24 C 6.403030 8.578162 4.250882 3.509153 7.398359 25 C 5.572311 7.763866 2.869479 4.832730 6.694558 26 C 3.974788 4.258982 4.436166 11.377589 4.571688 27 C 4.318617 4.307259 5.220213 11.593883 4.644875 28 C 5.384454 4.840105 6.568738 12.923470 5.462021 29 C 6.077285 5.305163 7.225930 13.985110 6.143819 30 C 5.838423 5.262086 6.684977 13.814228 6.087937 31 C 4.854490 4.757390 5.348731 12.572548 5.350169 32 H 2.099379 2.151779 6.388408 9.748256 1.080648 33 H 3.230186 2.150226 6.131365 12.296091 3.149486 34 H 3.196854 4.953876 1.989102 8.185394 4.315657 35 H 5.108314 6.105178 3.321278 10.944463 6.143881 36 H 6.963851 8.968232 3.350659 7.705470 8.270232 37 H 6.962589 9.159847 4.068336 5.637024 8.184405 38 H 8.148809 10.386753 5.836380 3.486446 9.215142 39 H 6.656711 8.724459 4.893692 3.488568 7.530288 40 H 5.151506 7.234589 2.520587 5.648860 6.243964 41 H 4.115228 4.381579 4.989543 10.819229 4.448699 42 H 7.014186 6.012395 8.301162 14.995932 6.952474 43 H 6.635107 5.943177 7.431674 14.705216 6.862533 44 H 3.262832 3.973283 4.035727 10.906584 4.128596 45 H 2.517045 4.195413 2.730804 9.136814 3.752602 46 H 5.578989 6.864238 2.969655 9.615352 6.578056 47 H 6.621084 7.852123 3.465553 10.532001 7.696647 48 H 6.030027 6.830247 4.170462 11.310893 6.892781 11 12 13 14 15 11 C 0.000000 12 C 2.526196 0.000000 13 C 3.337454 1.550170 0.000000 14 C 4.755683 2.547985 1.560060 0.000000 15 C 5.826003 3.914211 2.550751 1.534577 0.000000 16 C 5.433957 2.956606 2.519084 1.506594 2.483369 17 C 7.215258 4.762276 4.811543 3.914158 4.678286 18 C 6.676628 4.354645 4.269938 3.670100 4.345205 19 C 10.405547 8.932890 8.939962 8.923900 9.256547 20 C 7.401380 5.332700 5.288855 4.937121 5.476646 21 C 8.389576 6.364572 6.525102 6.143601 6.766525 22 C 9.275356 7.444708 7.595361 7.343213 7.880837 23 C 9.276439 7.635809 7.630928 7.538007 7.919836 24 C 8.393989 6.804151 6.610739 6.600954 6.860478 25 C 7.410630 5.607017 5.353587 5.237971 5.549754 26 C 3.204844 2.506216 1.524008 2.531159 3.007449 27 C 3.585786 3.567370 2.536667 3.624140 3.676927 28 C 4.216067 4.697441 3.806866 4.769542 4.686283 29 C 4.522009 5.053059 4.347782 5.121566 5.140126 30 C 4.220696 4.367319 3.843092 4.414620 4.682512 31 C 3.565548 3.090523 2.553928 3.112108 3.645295 32 H 3.131690 4.459109 5.181263 6.615918 7.564970 33 H 1.081526 2.858230 3.533801 4.812068 5.838700 34 H 4.330572 2.639195 1.931184 2.516925 3.080891 35 H 4.882055 2.764151 2.165461 1.093078 2.160176 36 H 8.138549 5.719197 5.869578 4.950121 5.679311 37 H 8.624986 6.510536 6.806954 6.303865 7.043743 38 H 10.114017 8.304067 8.555249 8.274762 8.862240 39 H 8.648754 7.269437 6.960629 7.081618 7.203284 40 H 6.857550 5.127036 4.641953 4.613486 4.772088 41 H 3.893032 3.818176 2.738816 3.875535 3.820469 42 H 5.345597 6.097971 5.430693 6.173529 6.109571 43 H 4.877124 5.043948 4.688095 5.085035 5.399731 44 H 2.739810 1.091309 2.188556 2.812823 4.236295 45 H 3.312781 1.091497 2.178737 2.764246 4.187534 46 H 5.995624 4.196728 2.768768 2.164384 1.091919 47 H 6.786052 4.711300 3.502286 2.170086 1.092080 48 H 5.787715 4.240022 2.811284 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737536 6.609162 5.702664 0.000000 20 C 3.595657 2.535437 1.474314 4.228441 0.000000 21 C 4.715904 3.024821 2.502026 3.721409 1.400894 22 C 5.973020 4.402659 3.774264 2.455102 2.421011 23 C 6.315638 5.195993 4.264347 1.438329 2.790113 24 C 5.539664 4.938889 3.764966 2.455422 2.420930 25 C 4.155424 3.758397 2.487087 3.722705 1.400266 26 C 3.861097 6.236576 5.760361 10.324597 6.780060 27 C 4.887743 7.254507 6.588927 10.604586 7.422735 28 C 6.137824 8.539375 7.938890 11.952582 8.804187 29 C 6.574854 8.973955 8.562234 12.974740 9.576887 30 C 5.853877 8.177495 7.947013 12.754530 9.093686 31 C 4.505683 6.812037 6.585289 11.493617 7.752667 32 H 6.794398 8.027901 7.129968 8.996492 7.234743 33 H 5.689540 7.596718 7.198248 11.304647 8.074386 34 H 2.498511 4.254637 3.238596 7.131615 3.837383 35 H 2.120639 4.258130 4.328280 9.804373 5.703438 36 H 3.489110 1.079825 2.209506 6.601053 2.936009 37 H 4.817908 2.735743 2.724553 4.588810 2.160535 38 H 6.862118 5.069353 4.649797 2.672808 3.405716 39 H 6.185194 5.879153 4.636419 2.673509 3.405666 40 H 3.775454 4.026344 2.685157 4.598349 2.150295 41 H 4.926460 7.183797 6.342027 9.873603 6.990624 42 H 7.640131 10.040743 9.640468 14.000268 10.650486 43 H 6.487052 8.716783 8.629856 13.627490 9.850510 44 H 3.345114 5.071529 4.942245 9.817372 6.063219 45 H 2.569439 3.921436 3.503304 8.052691 4.427183 46 H 2.756640 4.792211 4.175581 8.556120 5.070430 47 H 2.695590 4.495205 4.396652 9.427652 5.582060 48 H 3.437608 5.711959 5.399996 10.231231 6.522186 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428475 1.398923 0.000000 25 C 2.416863 2.791650 2.407601 1.387000 0.000000 26 C 8.039684 9.088882 9.052720 7.960470 6.744983 27 C 8.742968 9.662086 9.429797 8.224167 7.130941 28 C 10.124831 11.048116 10.798526 9.574752 8.501757 29 C 10.856405 11.878730 11.758065 10.592774 9.439729 30 C 10.305031 11.424541 11.465030 10.395882 9.157485 31 C 8.941628 10.082120 10.177904 9.157455 7.889955 32 H 8.031655 8.485581 8.196424 7.411285 6.896173 33 H 9.086026 10.059216 10.122993 9.227879 8.162528 34 H 5.161023 6.046570 5.877839 4.761886 3.580793 35 H 6.797576 8.069322 8.395015 7.546218 6.170066 36 H 2.925189 4.245392 5.260721 5.278611 4.282383 37 H 1.084724 2.136002 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875115 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392466 2.145666 1.083807 41 H 8.332234 9.136722 8.770691 7.509964 6.517924 42 H 11.935827 12.948624 12.801994 11.617416 10.484488 43 H 11.011467 12.183010 12.309370 11.289519 10.019157 44 H 7.008694 8.169508 8.490039 7.733623 6.498977 45 H 5.361551 6.453520 6.740606 6.028635 4.845858 46 H 6.427417 7.413040 7.282402 6.126810 4.895326 47 H 6.781937 7.935303 8.076642 7.110661 5.798441 48 H 7.826847 8.927764 8.917573 7.806763 6.524788 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540752 5.471653 6.257541 7.030332 7.084566 33 H 3.038494 3.522539 3.890548 3.874912 3.430506 34 H 3.200153 3.616440 5.002471 5.883955 5.639437 35 H 2.741851 4.021308 4.968897 5.020342 4.064571 36 H 7.287537 8.328402 9.606743 10.007801 9.164806 37 H 8.326301 9.168226 10.531887 11.147177 10.472131 38 H 10.062357 10.680506 12.066657 12.865756 12.364947 39 H 8.198424 8.280157 9.582975 10.695572 10.638800 40 H 5.936293 6.206569 7.557996 8.548077 8.358938 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166665 1.083613 44 H 2.743358 3.986074 4.912568 4.963870 4.030677 45 H 3.457080 4.471200 5.688120 6.112648 5.416166 46 H 3.348603 3.696530 4.803852 5.520240 5.293105 47 H 4.008417 4.732351 5.658983 5.992661 5.437896 48 H 2.668316 3.178569 3.940607 4.284069 3.914606 31 32 33 34 35 31 C 0.000000 32 H 6.387098 0.000000 33 H 2.975617 4.164453 0.000000 34 H 4.435081 4.943918 4.908553 0.000000 35 H 2.795154 7.125467 4.727473 3.521261 0.000000 36 H 7.803584 8.848392 8.522521 5.294938 5.201030 37 H 9.090449 8.495905 9.251816 5.689585 6.804097 38 H 11.009076 9.252723 10.899709 7.070244 8.938489 39 H 9.472703 7.448057 9.512837 5.041755 8.089535 40 H 7.147487 6.504962 7.574993 2.790727 5.628695 41 H 3.371744 5.127938 4.106757 3.184373 4.515702 42 H 3.388299 7.790143 4.636837 6.936790 6.027320 43 H 2.134360 7.878970 3.949428 6.557289 4.532510 44 H 2.796475 5.164342 2.700421 3.627728 2.583755 45 H 4.097986 4.600121 3.801250 2.521767 3.093853 46 H 4.290362 7.312742 6.170777 2.632694 3.062786 47 H 4.443584 8.541668 6.760776 3.904554 2.515626 48 H 3.114263 7.776413 5.645529 3.731954 2.484140 36 37 38 39 40 36 H 0.000000 37 H 2.306197 0.000000 38 H 4.709976 2.464870 0.000000 39 H 6.292939 4.959581 4.301173 0.000000 40 H 4.751887 4.297530 4.959422 2.479881 0.000000 41 H 8.260562 8.870265 10.178152 7.461179 5.546025 42 H 11.070014 12.230279 13.939931 11.681361 9.573557 43 H 9.652057 11.092698 13.090082 11.586821 9.265063 44 H 5.958021 7.006954 8.971776 8.262631 6.071623 45 H 4.827672 5.469887 7.274708 6.601297 4.537809 46 H 5.805256 6.863074 8.440584 6.354914 4.010018 47 H 5.388774 6.970725 8.869177 7.527236 5.132099 48 H 6.710795 8.106395 9.919714 8.072569 5.681644 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529593 0.000000 44 H 4.479967 5.961040 4.502699 0.000000 45 H 4.552115 7.167961 6.064815 1.778415 0.000000 46 H 3.525014 6.483676 6.129873 4.755633 4.375150 47 H 4.897468 6.913625 6.022620 4.918730 4.847411 48 H 3.518081 5.187046 4.626102 4.443804 4.750878 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361370 0.0722602 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9195697192 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000015 -0.000011 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1000. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 1358 255. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1000. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2946 2741. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000103 -0.000003362 -0.000001522 2 9 -0.000001035 -0.000001432 -0.000000318 3 9 0.000001320 0.000003445 0.000001155 4 8 0.000000528 0.000001021 0.000000255 5 7 -0.000002204 0.000000868 0.000000972 6 7 -0.000002272 0.000001521 0.000001516 7 7 -0.000003416 0.000002444 0.000002034 8 7 0.000000693 -0.000001140 -0.000000744 9 7 0.000001274 0.000001164 0.000000216 10 6 -0.000002987 0.000002533 0.000002169 11 6 -0.000002710 0.000001574 0.000001486 12 6 -0.000001699 -0.000000330 0.000000366 13 6 0.000000003 0.000000029 0.000000046 14 6 0.000000582 -0.000001321 -0.000000735 15 6 0.000002192 -0.000000934 -0.000001122 16 6 0.000000379 -0.000001616 -0.000001019 17 6 0.000000158 -0.000002980 -0.000001456 18 6 0.000000329 -0.000001823 -0.000000729 19 6 0.000000768 0.000000906 -0.000000304 20 6 0.000000606 -0.000001122 -0.000000806 21 6 0.000000102 -0.000001781 -0.000000696 22 6 0.000000449 -0.000001253 -0.000000662 23 6 0.000001014 0.000000024 -0.000000215 24 6 0.000001414 0.000000671 0.000000168 25 6 0.000001325 0.000000074 -0.000000304 26 6 0.000000052 0.000000498 0.000000273 27 6 0.000000725 0.000001783 0.000000547 28 6 0.000000797 0.000002229 0.000000727 29 6 0.000000245 0.000001475 0.000000627 30 6 -0.000000326 0.000000238 0.000000176 31 6 -0.000000469 -0.000000164 0.000000021 32 1 -0.000003179 0.000003312 0.000002495 33 1 -0.000002821 0.000000952 0.000001390 34 1 0.000000557 0.000000636 0.000000132 35 1 0.000000186 -0.000001933 -0.000000922 36 1 -0.000000085 -0.000003809 -0.000001706 37 1 -0.000000510 -0.000002691 -0.000001068 38 1 -0.000000196 -0.000001614 -0.000000738 39 1 0.000001899 0.000001687 0.000000121 40 1 0.000001667 0.000000582 -0.000000296 41 1 0.000001089 0.000002380 0.000000746 42 1 0.000000344 0.000001878 0.000000745 43 1 -0.000000741 -0.000000400 0.000000059 44 1 -0.000002061 -0.000000993 0.000000194 45 1 -0.000001680 -0.000000686 0.000000234 46 1 0.000002620 -0.000000169 -0.000000892 47 1 0.000002661 -0.000001775 -0.000001632 48 1 0.000002311 -0.000000595 -0.000000983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003809 RMS 0.000001442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000380 RMS 0.000000063 Search for a local minimum. Step number 73 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 73 DE= -2.73D-12 DEPred=-3.15D-11 R= 8.66D-02 Trust test= 8.66D-02 RLast= 7.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00111 0.00278 0.00325 0.00448 0.00693 Eigenvalues --- 0.00859 0.01036 0.01305 0.01354 0.01639 Eigenvalues --- 0.01704 0.01814 0.01898 0.02101 0.02105 Eigenvalues --- 0.02152 0.02160 0.02193 0.02197 0.02202 Eigenvalues --- 0.02211 0.02214 0.02224 0.02234 0.02241 Eigenvalues --- 0.02265 0.02273 0.02279 0.02308 0.02458 Eigenvalues --- 0.02491 0.02520 0.03005 0.03692 0.04562 Eigenvalues --- 0.04813 0.05193 0.05398 0.05541 0.05646 Eigenvalues --- 0.05668 0.05976 0.06676 0.06893 0.07177 Eigenvalues --- 0.07973 0.08462 0.08645 0.09489 0.12627 Eigenvalues --- 0.15147 0.15560 0.15944 0.15968 0.15987 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16012 Eigenvalues --- 0.16024 0.16066 0.16239 0.17175 0.17680 Eigenvalues --- 0.18947 0.19525 0.21702 0.22033 0.22075 Eigenvalues --- 0.22948 0.23035 0.23529 0.23732 0.24152 Eigenvalues --- 0.24628 0.24744 0.24919 0.24947 0.24987 Eigenvalues --- 0.25171 0.25549 0.25962 0.26025 0.27630 Eigenvalues --- 0.29247 0.29523 0.29724 0.30710 0.31446 Eigenvalues --- 0.33252 0.34245 0.34423 0.34573 0.34642 Eigenvalues --- 0.34683 0.34907 0.34958 0.35435 0.35448 Eigenvalues --- 0.35492 0.35515 0.35546 0.35587 0.35641 Eigenvalues --- 0.35732 0.35809 0.36095 0.36313 0.37937 Eigenvalues --- 0.38682 0.39538 0.40204 0.42259 0.42558 Eigenvalues --- 0.43175 0.43754 0.45838 0.46099 0.46640 Eigenvalues --- 0.46769 0.46959 0.47100 0.47444 0.47731 Eigenvalues --- 0.48057 0.49201 0.50393 0.51923 0.52673 Eigenvalues --- 0.53370 0.53722 0.54196 0.56399 0.60127 Eigenvalues --- 0.65059 0.68248 1.30714 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-6.24209047D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.55886 0.44114 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001027 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 -0.00000 -0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 0.00000 -0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 0.00000 -0.00000 0.00000 -0.00000 2.55847 R4 2.53827 -0.00000 -0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 -0.00000 -0.00000 0.00000 -0.00000 2.65472 R6 1.84069 0.00000 -0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 0.00000 -0.00000 0.00000 0.00000 2.54744 R8 2.54279 0.00000 0.00000 0.00000 0.00000 2.54279 R9 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 -0.00000 -0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 0.00000 0.00000 -0.00000 0.00000 2.56916 R12 2.49454 -0.00000 -0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 0.00000 0.00000 -0.00000 0.00000 2.45928 R14 2.61010 0.00000 -0.00000 0.00000 0.00000 2.61010 R15 2.18792 0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 0.00000 -0.00000 0.00000 0.00000 2.04213 R17 2.04379 -0.00000 0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 0.00000 -0.00000 0.00000 -0.00000 2.92940 R19 2.06227 -0.00000 -0.00000 0.00000 -0.00000 2.06227 R20 2.06263 0.00000 -0.00000 0.00000 0.00000 2.06263 R21 2.94809 0.00000 0.00000 -0.00000 0.00000 2.94809 R22 2.87996 -0.00000 -0.00000 0.00000 -0.00000 2.87996 R23 2.89993 0.00000 -0.00000 0.00000 -0.00000 2.89993 R24 2.84705 -0.00000 -0.00000 -0.00000 -0.00000 2.84705 R25 2.06562 0.00000 -0.00000 0.00000 -0.00000 2.06562 R26 2.06343 -0.00000 -0.00000 0.00000 -0.00000 2.06343 R27 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R28 2.06416 -0.00000 -0.00000 -0.00000 -0.00000 2.06416 R29 2.58320 -0.00000 0.00000 0.00000 0.00000 2.58320 R30 2.04057 -0.00000 -0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 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 0.000010 0.000004 NO Predicted change in Energy=-8.309041D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963031 7.943708 6.660957 2 9 0 -2.017635 10.800355 2.891116 3 9 0 2.343946 9.541043 -0.062666 4 8 0 1.107478 8.410690 4.434453 5 7 0 1.136126 11.165400 5.059626 6 7 0 2.178829 10.894629 5.869985 7 7 0 2.712373 12.542427 4.419269 8 7 0 -0.481836 7.355685 6.489842 9 7 0 3.710774 4.229948 12.044728 10 6 0 3.096896 11.744572 5.450732 11 6 0 1.473308 12.143717 4.199503 12 6 0 -0.086410 10.390984 5.135922 13 6 0 -0.045352 9.171873 4.179310 14 6 0 -1.329313 8.305108 4.363564 15 6 0 -1.300506 7.076304 3.444795 16 6 0 -1.461607 7.858349 5.796300 17 6 0 -2.194825 7.254325 8.033357 18 6 0 -0.875550 7.013320 7.768709 19 6 0 2.937344 4.702920 11.324587 20 6 0 0.107874 6.426481 8.697202 21 6 0 -0.142371 6.376820 10.074669 22 6 0 0.779904 5.809677 10.939795 23 6 0 1.975693 5.289801 10.430391 24 6 0 2.242045 5.342044 9.058053 25 6 0 1.310265 5.908264 8.200761 26 6 0 0.057533 9.665800 2.741238 27 6 0 1.171744 9.358337 1.961521 28 6 0 1.260281 9.850203 0.668267 29 6 0 0.278762 10.647965 0.102631 30 6 0 -0.837668 10.960955 0.871626 31 6 0 -0.925920 10.468038 2.162605 32 1 0 4.074843 11.795237 5.907736 33 1 0 0.791913 12.527187 3.452275 34 1 0 0.984180 7.984374 5.301534 35 1 0 -2.195662 8.924057 4.116258 36 1 0 -2.751473 7.048951 8.935568 37 1 0 -1.056036 6.799297 10.478840 38 1 0 0.585275 5.774303 12.005624 39 1 0 3.171089 4.938319 8.671740 40 1 0 1.505826 5.946514 7.135430 41 1 0 1.964107 8.743486 2.368323 42 1 0 0.391099 11.011733 -0.911550 43 1 0 -1.638651 11.580973 0.486633 44 1 0 -0.933337 11.037680 4.900436 45 1 0 -0.173319 10.049994 6.169139 46 1 0 -0.411178 6.478182 3.653684 47 1 0 -2.187113 6.460148 3.608862 48 1 0 -1.280075 7.382834 2.396582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823475 0.000000 3 F 8.713357 5.416095 0.000000 4 O 4.663093 4.225958 4.799024 0.000000 5 N 5.454049 3.844724 5.507743 2.824905 0.000000 6 N 5.980995 5.147122 6.087348 3.062434 1.348047 7 N 7.640916 5.267166 5.406642 4.432513 2.188793 8 N 2.555657 5.212990 7.462988 2.804207 4.379184 9 N 9.344339 12.640156 13.291536 9.064880 10.174525 10 C 7.254925 5.796690 5.984983 4.013151 2.081592 11 C 6.586345 3.962724 5.069320 3.758261 1.345588 12 C 4.073064 2.989376 5.801236 2.416401 1.449184 13 C 4.022414 2.863791 4.882559 1.404818 2.478910 14 C 2.842123 2.977944 5.883186 2.440107 3.839813 15 C 3.722913 3.832674 5.626655 2.925474 5.026486 16 C 1.734703 4.171889 7.186179 2.959713 4.269366 17 C 1.717227 6.248869 9.559032 5.019412 5.935892 18 C 2.539747 6.279882 8.836570 4.123386 5.350303 19 C 8.189418 11.526230 12.386649 8.035540 9.179203 20 C 3.984812 7.573586 9.562206 4.807007 6.061899 21 C 4.697307 8.642206 10.906862 6.124605 7.050937 22 C 6.072240 9.874934 11.722775 7.013704 7.961598 23 C 6.755949 10.156454 11.327529 6.815058 8.004540 24 C 6.293452 9.271955 10.041388 5.664054 7.149961 25 C 4.977458 7.949831 9.085692 4.526404 6.126543 26 C 5.239619 2.369810 3.620101 2.354711 2.964302 27 C 6.417340 3.621561 2.346225 2.649068 3.586781 28 C 7.575185 4.072908 1.343195 4.034812 4.585759 29 C 7.799607 3.615565 2.348954 4.945387 5.057134 30 C 6.865661 2.344451 3.607177 4.793869 4.634329 31 C 5.545921 1.353885 4.062410 3.678136 3.623683 32 H 8.058120 6.870814 6.612344 4.736136 3.122827 33 H 6.738214 3.345207 4.866279 4.243796 2.134601 34 H 4.174944 4.769775 5.748636 0.974051 3.193827 35 H 2.832920 2.247924 6.200977 3.357905 4.124848 36 H 2.453406 7.151710 10.636824 6.083246 6.861597 37 H 4.418431 8.631726 11.410539 6.619063 7.296322 38 H 6.772168 10.728961 12.764202 8.034044 8.809895 39 H 7.120607 9.731492 9.907526 5.854097 7.480974 40 H 4.917783 7.347703 8.089231 3.677787 5.628713 41 H 6.583543 4.512016 2.586519 2.261296 3.714072 42 H 8.832091 4.506323 2.587884 5.988186 6.019437 43 H 7.287384 2.556273 4.508229 5.759966 5.365105 44 H 4.097775 2.295516 6.132934 3.359039 2.079503 45 H 3.529988 3.835359 6.740256 2.708670 2.046900 46 H 4.207542 4.673691 5.548250 2.578857 5.132332 47 H 3.481133 4.402417 6.595644 3.916701 5.940373 48 H 4.618638 3.531006 4.882549 3.303001 5.218968 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470737 6.433703 0.000000 9 N 9.213701 11.324387 7.629218 0.000000 10 C 1.319479 1.359539 5.757552 10.016347 0.000000 11 C 2.201929 1.320056 5.656279 11.365806 2.088284 12 C 2.433889 3.602149 3.347015 10.005428 3.473434 13 C 3.282264 4.361566 2.971130 10.019776 4.255469 14 C 4.613240 5.856039 2.478039 10.050357 5.709919 15 C 5.706744 6.850642 3.165531 10.352464 6.719647 16 C 4.741012 6.423309 1.301393 8.886039 6.000175 17 C 6.087761 8.068844 2.308039 7.753326 7.405037 18 C 5.291403 7.393441 1.381204 6.860457 6.598340 19 C 8.286451 10.449493 6.488660 1.157800 9.171286 20 C 5.678587 7.904993 2.466499 5.386240 6.910565 21 C 6.593780 8.840126 3.731541 4.830830 7.790148 22 C 7.315510 9.569828 4.876906 3.508051 8.409592 23 C 7.228600 9.448644 5.082839 2.596128 8.229105 24 C 6.403043 8.578172 4.250880 3.509153 7.398371 25 C 5.572320 7.763872 2.869477 4.832729 6.694565 26 C 3.974793 4.258984 4.436167 11.377592 4.571693 27 C 4.318624 4.307260 5.220214 11.593883 4.644882 28 C 5.384462 4.840109 6.568739 12.923470 5.462029 29 C 6.077292 5.305168 7.225931 13.985111 6.143827 30 C 5.838429 5.262092 6.684979 13.814232 6.087944 31 C 4.854495 4.757394 5.348732 12.572552 5.350175 32 H 2.099379 2.151779 6.388412 9.748273 1.080648 33 H 3.230187 2.150226 6.131369 12.296104 3.149486 34 H 3.196859 4.953876 1.989103 8.185396 4.315660 35 H 5.108315 6.105180 3.321279 10.944464 6.143883 36 H 6.963829 8.968213 3.350659 7.705472 8.270209 37 H 6.962588 9.159850 4.068339 5.637024 8.184404 38 H 8.148816 10.386762 5.836381 3.486446 9.215148 39 H 6.656728 8.724471 4.893689 3.488567 7.530304 40 H 5.151516 7.234594 2.520584 5.648859 6.243972 41 H 4.115235 4.381579 4.989544 10.819228 4.448705 42 H 7.014194 6.012401 8.301163 14.995933 6.952483 43 H 6.635112 5.943183 7.431676 14.705220 6.862540 44 H 3.262832 3.973284 4.035735 10.906599 4.128596 45 H 2.517043 4.195413 2.730812 9.136830 3.752601 46 H 5.578990 6.864237 2.969645 9.615335 6.578057 47 H 6.621084 7.852123 3.465545 10.531985 7.696647 48 H 6.030029 6.830248 4.170456 11.310879 6.892783 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337453 1.550170 0.000000 14 C 4.755683 2.547985 1.560060 0.000000 15 C 5.826002 3.914211 2.550751 1.534577 0.000000 16 C 5.433954 2.956604 2.519083 1.506594 2.483369 17 C 7.215246 4.762266 4.811538 3.914158 4.678290 18 C 6.676626 4.354645 4.269938 3.670100 4.345203 19 C 10.405560 8.932902 8.939966 8.923898 9.256535 20 C 7.401384 5.332706 5.288856 4.937121 5.476639 21 C 8.389582 6.364580 6.525105 6.143602 6.766519 22 C 9.275365 7.444718 7.595365 7.343213 7.880829 23 C 9.276450 7.635820 7.630932 7.538006 7.919825 24 C 8.393998 6.804161 6.610741 6.600952 6.860465 25 C 7.410636 5.607024 5.353588 5.237968 5.549744 26 C 3.204845 2.506216 1.524008 2.531159 3.007449 27 C 3.585785 3.567371 2.536667 3.624140 3.676928 28 C 4.216066 4.697442 3.806866 4.769542 4.686284 29 C 4.522010 5.053059 4.347782 5.121566 5.140128 30 C 4.220699 4.367319 3.843092 4.414620 4.682514 31 C 3.565551 3.090523 2.553927 3.112108 3.645297 32 H 3.131690 4.459109 5.181265 6.615918 7.564972 33 H 1.081526 2.858230 3.533798 4.812068 5.838698 34 H 4.330572 2.639197 1.931185 2.516923 3.080886 35 H 4.882057 2.764152 2.165461 1.093078 2.160176 36 H 8.138533 5.719184 5.869573 4.950120 5.679317 37 H 8.624991 6.510543 6.806958 6.303868 7.043741 38 H 10.114027 8.304078 8.555253 8.274762 8.862232 39 H 8.648764 7.269448 6.960632 7.081614 7.203269 40 H 6.857554 5.127042 4.641953 4.613481 4.772075 41 H 3.893029 3.818176 2.738816 3.875535 3.820469 42 H 5.345599 6.097972 5.430693 6.173530 6.109572 43 H 4.877128 5.043948 4.688095 5.085035 5.399733 44 H 2.739811 1.091309 2.188556 2.812824 4.236296 45 H 3.312782 1.091497 2.178737 2.764244 4.187533 46 H 5.995623 4.196728 2.768768 2.164384 1.091919 47 H 6.786052 4.711299 3.502285 2.170086 1.092080 48 H 5.787715 4.240022 2.811284 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737536 6.609162 5.702664 0.000000 20 C 3.595657 2.535437 1.474314 4.228441 0.000000 21 C 4.715905 3.024821 2.502026 3.721408 1.400894 22 C 5.973020 4.402659 3.774264 2.455102 2.421011 23 C 6.315637 5.195994 4.264347 1.438328 2.790114 24 C 5.539663 4.938890 3.764966 2.455422 2.420930 25 C 4.155423 3.758399 2.487087 3.722704 1.400266 26 C 3.861096 6.236573 5.760361 10.324600 6.780061 27 C 4.887743 7.254505 6.588927 10.604586 7.422735 28 C 6.137823 8.539373 7.938889 11.952582 8.804187 29 C 6.574854 8.973953 8.562233 12.974741 9.576888 30 C 5.853877 8.177491 7.947013 12.754533 9.093687 31 C 4.505682 6.812033 6.585289 11.493621 7.752669 32 H 6.794394 8.027882 7.129962 8.996507 7.234743 33 H 5.689538 7.596709 7.198248 11.304659 8.074390 34 H 2.498509 4.254633 3.238595 7.131617 3.837383 35 H 2.120639 4.258130 4.328281 9.804374 5.703439 36 H 3.489110 1.079825 2.209506 6.601054 2.936010 37 H 4.817911 2.735741 2.724553 4.588809 2.160536 38 H 6.862119 5.069352 4.649797 2.672808 3.405716 39 H 6.185192 5.879154 4.636419 2.673508 3.405666 40 H 3.775452 4.026346 2.685157 4.598349 2.150295 41 H 4.926460 7.183796 6.342026 9.873602 6.990623 42 H 7.640131 10.040741 9.640467 14.000269 10.650487 43 H 6.487051 8.716780 8.629856 13.627494 9.850512 44 H 3.345113 5.071520 4.942247 9.817386 6.063226 45 H 2.569435 3.921422 3.503304 8.052706 4.427191 46 H 2.756639 4.792215 4.175577 8.556103 5.070420 47 H 2.695591 4.495213 4.396650 9.427637 5.582052 48 H 3.437608 5.711962 5.399994 10.231219 6.522180 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428474 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039687 9.088885 9.052722 7.960471 6.744984 27 C 8.742970 9.662087 9.429798 8.224167 7.130940 28 C 10.124832 11.048117 10.798526 9.574752 8.501756 29 C 10.856407 11.878733 11.758067 10.592774 9.439729 30 C 10.305034 11.424545 11.465033 10.395883 9.157485 31 C 8.941632 10.082124 10.177907 9.157457 7.889955 32 H 8.031655 8.485586 8.196435 7.411299 6.896181 33 H 9.086033 10.059226 10.123003 9.227887 8.162533 34 H 5.161024 6.046571 5.877840 4.761887 3.580794 35 H 6.797579 8.069325 8.395016 7.546217 6.170065 36 H 2.925188 4.245392 5.260723 5.278613 4.282386 37 H 1.084724 2.136002 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875114 3.408974 2.155312 1.084138 2.150646 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332234 9.136722 8.770691 7.509962 6.517923 42 H 11.935829 12.948626 12.801995 11.617416 10.484487 43 H 11.011472 12.183015 12.309373 11.289521 10.019157 44 H 7.008704 8.169521 8.490052 7.733634 6.498985 45 H 5.361560 6.453532 6.740620 6.028648 4.845868 46 H 6.427408 7.413028 7.282387 6.126794 4.895312 47 H 6.781931 7.935294 8.076629 7.110646 5.798428 48 H 7.826842 8.927756 8.917562 7.806750 6.524777 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540758 5.471662 6.257552 7.030342 7.084575 33 H 3.038490 3.522532 3.890541 3.874908 3.430505 34 H 3.200153 3.616440 5.002470 5.883954 5.639437 35 H 2.741851 4.021307 4.968896 5.020342 4.064571 36 H 7.287533 8.328399 9.606740 10.007797 9.164802 37 H 8.326305 9.168229 10.531890 11.147181 10.472137 38 H 10.062361 10.680508 12.066659 12.865759 12.364952 39 H 8.198424 8.280155 9.582973 10.695571 10.638799 40 H 5.936292 6.206567 7.557994 8.548075 8.358936 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166665 1.083613 44 H 2.743358 3.986074 4.912567 4.963869 4.030676 45 H 3.457080 4.471201 5.688121 6.112648 5.416166 46 H 3.348605 3.696532 4.803855 5.520243 5.293108 47 H 4.008417 4.732351 5.658984 5.992662 5.437897 48 H 2.668316 3.178569 3.940607 4.284070 3.914609 31 32 33 34 35 31 C 0.000000 32 H 6.387105 0.000000 33 H 2.975617 4.164453 0.000000 34 H 4.435081 4.943922 4.908551 0.000000 35 H 2.795153 7.125469 4.727475 3.521260 0.000000 36 H 7.803578 8.848367 8.522509 5.294934 5.201029 37 H 9.090455 8.495901 9.251824 5.689586 6.804102 38 H 11.009082 9.252728 10.899721 7.070245 8.938493 39 H 9.472704 7.448075 9.512844 5.041757 8.089532 40 H 7.147486 6.504971 7.574995 2.790728 5.628691 41 H 3.371744 5.127947 4.106748 3.184373 4.515701 42 H 3.388299 7.790155 4.636833 6.936790 6.027319 43 H 2.134360 7.878978 3.949430 6.557289 4.532510 44 H 2.796474 5.164341 2.700424 3.627730 2.583757 45 H 4.097986 4.600119 3.801251 2.521771 3.093852 46 H 4.290364 7.312743 6.170774 2.632688 3.062786 47 H 4.443585 8.541669 6.760775 3.904549 2.515626 48 H 3.114266 7.776416 5.645528 3.731949 2.484140 36 37 38 39 40 36 H 0.000000 37 H 2.306192 0.000000 38 H 4.709974 2.464870 0.000000 39 H 6.292942 4.959580 4.301173 0.000000 40 H 4.751890 4.297530 4.959422 2.479881 0.000000 41 H 8.260560 8.870266 10.178152 7.461177 5.546023 42 H 11.070011 12.230282 13.939934 11.681359 9.573554 43 H 9.652052 11.092704 13.090089 11.586821 9.265061 44 H 5.958009 7.006964 8.971790 8.262642 6.071629 45 H 4.827656 5.469894 7.274720 6.601310 4.537818 46 H 5.805261 6.863068 8.440572 6.354895 4.010003 47 H 5.388785 6.970722 8.869168 7.527219 5.132085 48 H 6.710800 8.106393 9.919707 8.072553 5.681631 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479967 5.961039 4.502698 0.000000 45 H 4.552115 7.167961 6.064814 1.778415 0.000000 46 H 3.525015 6.483679 6.129876 4.755634 4.375149 47 H 4.897468 6.913626 6.022622 4.918731 4.847409 48 H 3.518080 5.187048 4.626106 4.443805 4.750877 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361371 0.0722601 0.0650453 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9195700695 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000020 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3328. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2365 53. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3328. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2767 371. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 -0.000000010 -0.000003332 -0.000001523 2 9 -0.000001020 -0.000001426 -0.000000338 3 9 0.000001377 0.000003415 0.000001094 4 8 0.000000526 0.000001040 0.000000251 5 7 -0.000002315 0.000000850 0.000001128 6 7 -0.000002387 0.000001590 0.000001383 7 7 -0.000003207 0.000002563 0.000002206 8 7 0.000000629 -0.000000946 -0.000000644 9 7 0.000001214 0.000001233 0.000000159 10 6 -0.000002948 0.000002521 0.000002003 11 6 -0.000002755 0.000001287 0.000001524 12 6 -0.000001578 -0.000000266 0.000000399 13 6 -0.000000058 0.000000024 -0.000000042 14 6 0.000000639 -0.000001180 -0.000000745 15 6 0.000002160 -0.000000918 -0.000001090 16 6 0.000000503 -0.000001878 -0.000000901 17 6 0.000000087 -0.000003165 -0.000001465 18 6 0.000000468 -0.000001741 -0.000000943 19 6 0.000001179 0.000000635 0.000000064 20 6 0.000000603 -0.000001133 -0.000000674 21 6 0.000000039 -0.000001777 -0.000000853 22 6 0.000000143 -0.000001131 -0.000000573 23 6 0.000000906 0.000000092 -0.000000252 24 6 0.000001461 0.000000732 -0.000000207 25 6 0.000001227 0.000000150 -0.000000371 26 6 0.000000109 0.000000554 0.000000206 27 6 0.000000616 0.000001782 0.000000628 28 6 0.000000764 0.000002207 0.000000808 29 6 0.000000273 0.000001489 0.000000554 30 6 -0.000000379 0.000000256 0.000000253 31 6 -0.000000367 -0.000000233 0.000000081 32 1 -0.000003198 0.000003303 0.000002473 33 1 -0.000002870 0.000000999 0.000001323 34 1 0.000000582 0.000000626 0.000000142 35 1 0.000000192 -0.000001945 -0.000000923 36 1 -0.000000094 -0.000003844 -0.000001698 37 1 -0.000000488 -0.000002738 -0.000001078 38 1 -0.000000183 -0.000001663 -0.000000670 39 1 0.000001984 0.000001693 0.000000145 40 1 0.000001677 0.000000601 -0.000000235 41 1 0.000001075 0.000002379 0.000000723 42 1 0.000000351 0.000001888 0.000000724 43 1 -0.000000749 -0.000000372 0.000000055 44 1 -0.000002070 -0.000001011 0.000000208 45 1 -0.000001685 -0.000000648 0.000000218 46 1 0.000002616 -0.000000163 -0.000000898 47 1 0.000002653 -0.000001796 -0.000001637 48 1 0.000002309 -0.000000602 -0.000000989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003844 RMS 0.000001443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000236 RMS 0.000000046 Search for a local minimum. Step number 74 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 74 DE= 2.91D-11 DEPred=-8.31D-12 R=-3.50D+00 Trust test=-3.50D+00 RLast= 4.43D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00158 0.00267 0.00287 0.00329 0.00681 Eigenvalues --- 0.00845 0.01000 0.01284 0.01415 0.01641 Eigenvalues --- 0.01712 0.01816 0.01894 0.02090 0.02101 Eigenvalues --- 0.02151 0.02160 0.02192 0.02197 0.02204 Eigenvalues --- 0.02206 0.02212 0.02223 0.02234 0.02241 Eigenvalues --- 0.02266 0.02273 0.02279 0.02302 0.02452 Eigenvalues --- 0.02489 0.02529 0.03010 0.03795 0.04571 Eigenvalues --- 0.04819 0.05138 0.05410 0.05557 0.05604 Eigenvalues --- 0.05666 0.06015 0.06653 0.06845 0.07319 Eigenvalues --- 0.07919 0.08384 0.08698 0.09505 0.12659 Eigenvalues --- 0.14753 0.15483 0.15951 0.15967 0.15985 Eigenvalues --- 0.16000 0.16003 0.16004 0.16009 0.16014 Eigenvalues --- 0.16038 0.16042 0.16246 0.17162 0.17510 Eigenvalues --- 0.18887 0.19870 0.21803 0.21952 0.22037 Eigenvalues --- 0.22764 0.22958 0.23320 0.23719 0.24109 Eigenvalues --- 0.24623 0.24667 0.24895 0.24936 0.24990 Eigenvalues --- 0.25113 0.25554 0.25944 0.26249 0.27206 Eigenvalues --- 0.29141 0.29404 0.29722 0.30758 0.31289 Eigenvalues --- 0.33292 0.34210 0.34305 0.34582 0.34597 Eigenvalues --- 0.34710 0.34900 0.35017 0.35441 0.35446 Eigenvalues --- 0.35494 0.35515 0.35549 0.35587 0.35651 Eigenvalues --- 0.35738 0.35834 0.36098 0.36332 0.37625 Eigenvalues --- 0.38617 0.39485 0.40472 0.42521 0.42580 Eigenvalues --- 0.43056 0.43652 0.45832 0.46072 0.46581 Eigenvalues --- 0.46921 0.47052 0.47118 0.47475 0.47724 Eigenvalues --- 0.48056 0.49192 0.50380 0.52059 0.52602 Eigenvalues --- 0.53052 0.53688 0.54232 0.56467 0.60126 Eigenvalues --- 0.65013 0.68270 1.30970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-4.64818507D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.52454 0.47546 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000568 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 -0.00000 0.00000 3.27811 R2 3.24509 -0.00000 0.00000 -0.00000 0.00000 3.24509 R3 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 0.00000 0.00000 -0.00000 0.00000 2.53827 R5 2.65472 0.00000 0.00000 -0.00000 0.00000 2.65472 R6 1.84069 0.00000 0.00000 0.00000 0.00000 1.84069 R7 2.54744 -0.00000 -0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 -0.00000 -0.00000 0.00000 -0.00000 2.54279 R9 2.73856 -0.00000 -0.00000 0.00000 -0.00000 2.73856 R10 2.49345 0.00000 0.00000 -0.00000 0.00000 2.49345 R11 2.56916 -0.00000 -0.00000 0.00000 -0.00000 2.56916 R12 2.49454 0.00000 0.00000 -0.00000 0.00000 2.49454 R13 2.45928 -0.00000 -0.00000 0.00000 -0.00000 2.45928 R14 2.61010 -0.00000 -0.00000 0.00000 -0.00000 2.61010 R15 2.18792 -0.00000 -0.00000 0.00000 0.00000 2.18792 R16 2.04213 -0.00000 -0.00000 -0.00000 -0.00000 2.04213 R17 2.04379 0.00000 0.00000 -0.00000 0.00000 2.04379 R18 2.92940 -0.00000 0.00000 0.00000 0.00000 2.92940 R19 2.06227 -0.00000 0.00000 -0.00000 -0.00000 2.06227 R20 2.06263 -0.00000 -0.00000 -0.00000 -0.00000 2.06263 R21 2.94809 0.00000 -0.00000 0.00000 0.00000 2.94809 R22 2.87996 -0.00000 0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 -0.00000 0.00000 -0.00000 0.00000 2.89993 R24 2.84705 0.00000 0.00000 -0.00000 0.00000 2.84705 R25 2.06562 -0.00000 0.00000 -0.00000 0.00000 2.06562 R26 2.06343 -0.00000 0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R28 2.06416 -0.00000 0.00000 -0.00000 -0.00000 2.06416 R29 2.58320 0.00000 -0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R31 2.78605 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00022 D98 -3.13421 -0.00000 -0.00000 -0.00000 -0.00000 -3.13421 D99 3.13807 0.00000 -0.00000 -0.00000 -0.00000 3.13807 D100 0.00408 -0.00000 0.00000 -0.00000 0.00000 0.00408 D101 -3.11013 -0.00000 -0.00000 -0.00000 -0.00000 -3.11013 D102 0.02546 0.00000 -0.00000 0.00000 -0.00000 0.02546 D103 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D104 3.13583 0.00000 0.00000 0.00000 0.00000 3.13583 D105 -0.02050 0.00000 -0.00000 -0.00000 -0.00000 -0.02050 D106 3.10838 0.00000 0.00000 0.00000 0.00000 3.10838 D107 -3.13041 -0.00000 -0.00000 -0.00000 -0.00000 -3.13041 D108 -0.00154 -0.00000 -0.00000 0.00000 0.00000 -0.00154 D109 3.14065 0.00000 0.00000 0.00000 0.00000 3.14065 D110 0.00121 0.00000 0.00000 -0.00000 0.00000 0.00121 D111 0.00507 -0.00000 0.00000 -0.00000 -0.00000 0.00507 D112 -3.13437 -0.00000 -0.00000 -0.00000 -0.00000 -3.13437 D113 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00006 -0.00000 -0.00000 -0.00000 -0.00000 -0.00006 D115 -0.00135 -0.00000 -0.00000 0.00000 0.00000 -0.00135 D116 3.13938 -0.00000 -0.00000 0.00000 0.00000 3.13938 D117 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D118 3.14050 -0.00000 0.00000 0.00000 0.00000 3.14050 D119 -3.14066 -0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D120 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 D121 3.13044 0.00000 0.00000 0.00000 0.00000 3.13044 D122 0.00140 0.00000 0.00000 -0.00000 -0.00000 0.00140 D123 -0.01004 0.00000 0.00000 0.00000 0.00000 -0.01003 D124 -3.13907 0.00000 0.00000 -0.00000 -0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.929467D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963035 7.943697 6.660953 2 9 0 -2.017633 10.800358 2.891119 3 9 0 2.343944 9.541044 -0.062666 4 8 0 1.107477 8.410685 4.434451 5 7 0 1.136130 11.165396 5.059626 6 7 0 2.178835 10.894621 5.869981 7 7 0 2.712374 12.542425 4.419269 8 7 0 -0.481837 7.355684 6.489842 9 7 0 3.710776 4.229962 12.044734 10 6 0 3.096901 11.744566 5.450728 11 6 0 1.473309 12.143715 4.199506 12 6 0 -0.086407 10.390981 5.135924 13 6 0 -0.045352 9.171870 4.179310 14 6 0 -1.329314 8.305107 4.363564 15 6 0 -1.300510 7.076306 3.444792 16 6 0 -1.461608 7.858346 5.796298 17 6 0 -2.194829 7.254314 8.033352 18 6 0 -0.875552 7.013315 7.768707 19 6 0 2.937346 4.702931 11.324591 20 6 0 0.107873 6.426480 8.697201 21 6 0 -0.142372 6.376821 10.074668 22 6 0 0.779904 5.809682 10.939796 23 6 0 1.975694 5.289808 10.430394 24 6 0 2.242046 5.342049 9.058055 25 6 0 1.310265 5.908265 8.200762 26 6 0 0.057533 9.665800 2.741239 27 6 0 1.171743 9.358336 1.961520 28 6 0 1.260280 9.850205 0.668267 29 6 0 0.278762 10.647969 0.102633 30 6 0 -0.837667 10.960960 0.871630 31 6 0 -0.925919 10.468041 2.162607 32 1 0 4.074850 11.795229 5.907729 33 1 0 0.791912 12.527188 3.452281 34 1 0 0.984180 7.984371 5.301532 35 1 0 -2.195662 8.924059 4.116259 36 1 0 -2.751478 7.048936 8.935562 37 1 0 -1.056038 6.799297 10.478838 38 1 0 0.585275 5.774310 12.005625 39 1 0 3.171091 4.938325 8.671743 40 1 0 1.505826 5.946514 7.135431 41 1 0 1.964105 8.743484 2.368321 42 1 0 0.391099 11.011739 -0.911547 43 1 0 -1.638650 11.580980 0.486638 44 1 0 -0.933334 11.037677 4.900441 45 1 0 -0.173314 10.049989 6.169141 46 1 0 -0.411184 6.478182 3.653679 47 1 0 -2.187119 6.460151 3.608857 48 1 0 -1.280080 7.382839 2.396579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823478 0.000000 3 F 8.713358 5.416095 0.000000 4 O 4.663096 4.225958 4.799023 0.000000 5 N 5.454057 3.844723 5.507741 2.824906 0.000000 6 N 5.981005 5.147121 6.087342 3.062432 1.348047 7 N 7.640924 5.267163 5.406641 4.432516 2.188793 8 N 2.555657 5.212988 7.462988 2.804207 4.379181 9 N 9.344339 12.640152 13.291537 9.064879 10.174516 10 C 7.254934 5.796687 5.984978 4.013151 2.081592 11 C 6.586351 3.962722 5.069321 3.758264 1.345588 12 C 4.073071 2.989377 5.801236 2.416401 1.449184 13 C 4.022417 2.863791 4.882559 1.404818 2.478910 14 C 2.842123 2.977944 5.883186 2.440107 3.839813 15 C 3.722909 3.832673 5.626655 2.925474 5.026486 16 C 1.734703 4.171889 7.186179 2.959714 4.269368 17 C 1.717227 6.248871 9.559033 5.019414 5.935898 18 C 2.539747 6.279881 8.836571 4.123386 5.350304 19 C 8.189418 11.526226 12.386650 8.035540 9.179195 20 C 3.984812 7.573584 9.562207 4.807008 6.061896 21 C 4.697306 8.642202 10.906862 6.124605 7.050934 22 C 6.072240 9.874930 11.722775 7.013704 7.961593 23 C 6.755949 10.156450 11.327530 6.815058 8.004533 24 C 6.293452 9.271953 10.041390 5.664053 7.149955 25 C 4.977458 7.949829 9.085693 4.526404 6.126539 26 C 5.239621 2.369810 3.620101 2.354711 2.964300 27 C 6.417341 3.621561 2.346225 2.649067 3.586780 28 C 7.575186 4.072908 1.343195 4.034811 4.585757 29 C 7.799609 3.615565 2.348954 4.945387 5.057132 30 C 6.865663 2.344451 3.607177 4.793869 4.634326 31 C 5.545924 1.353885 4.062410 3.678136 3.623681 32 H 8.058131 6.870812 6.612337 4.736136 3.122827 33 H 6.738219 3.345204 4.866284 4.243799 2.134601 34 H 4.174947 4.769775 5.748636 0.974051 3.193826 35 H 2.832920 2.247923 6.200977 3.357905 4.124847 36 H 2.453406 7.151712 10.636825 6.083248 6.861605 37 H 4.418431 8.631722 11.410538 6.619063 7.296319 38 H 6.772167 10.728956 12.764202 8.034043 8.809889 39 H 7.120607 9.731490 9.907528 5.854096 7.480967 40 H 4.917783 7.347704 8.089233 3.677787 5.628709 41 H 6.583544 4.512016 2.586519 2.261295 3.714071 42 H 8.832093 4.506323 2.587884 5.988186 6.019434 43 H 7.287386 2.556273 4.508229 5.759966 5.365103 44 H 4.097781 2.295517 6.132935 3.359039 2.079503 45 H 3.529998 3.835360 6.740255 2.708670 2.046900 46 H 4.207538 4.673690 5.548250 2.578857 5.132333 47 H 3.481126 4.402416 6.595644 3.916702 5.940373 48 H 4.618635 3.531005 4.882549 3.303001 5.218967 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470735 6.433703 0.000000 9 N 9.213691 11.324379 7.629218 0.000000 10 C 1.319479 1.359539 5.757552 10.016338 0.000000 11 C 2.201929 1.320056 5.656277 11.365798 2.088283 12 C 2.433889 3.602149 3.347011 10.005419 3.473434 13 C 3.282262 4.361567 2.971129 10.019773 4.255469 14 C 4.613240 5.856040 2.478040 10.050358 5.709919 15 C 5.706744 6.850643 3.165534 10.352472 6.719647 16 C 4.741015 6.423312 1.301393 8.886039 6.000178 17 C 6.087770 8.068851 2.308039 7.753326 7.405046 18 C 5.291406 7.393443 1.381204 6.860456 6.598344 19 C 8.286443 10.449486 6.488660 1.157800 9.171278 20 C 5.678586 7.904993 2.466499 5.386240 6.910565 21 C 6.593779 8.840124 3.731540 4.830830 7.790148 22 C 7.315507 9.569824 4.876905 3.508051 8.409589 23 C 7.228594 9.448639 5.082839 2.596128 8.229100 24 C 6.403036 8.578168 4.250881 3.509153 7.398365 25 C 5.572315 7.763870 2.869478 4.832729 6.694562 26 C 3.974789 4.258983 4.436167 11.377590 4.571690 27 C 4.318619 4.307260 5.220214 11.593882 4.644878 28 C 5.384457 4.840107 6.568739 12.923469 5.462024 29 C 6.077287 5.305165 7.225931 13.985110 6.143822 30 C 5.838425 5.262088 6.684978 13.814229 6.087939 31 C 4.854492 4.757391 5.348731 12.572549 5.350171 32 H 2.099379 2.151779 6.388412 9.748264 1.080648 33 H 3.230186 2.150226 6.131367 12.296096 3.149486 34 H 3.196857 4.953877 1.989103 8.185395 4.315660 35 H 5.108315 6.105179 3.321278 10.944463 6.143882 36 H 6.963840 8.968222 3.350659 7.705471 8.270221 37 H 6.962589 9.159849 4.068337 5.637024 8.184405 38 H 8.148813 10.386757 5.836380 3.486446 9.215145 39 H 6.656719 8.724465 4.893690 3.488568 7.530296 40 H 5.151511 7.234593 2.520586 5.648860 6.243969 41 H 4.115231 4.381580 4.989544 10.819228 4.448702 42 H 7.014189 6.012397 8.301163 14.995932 6.952477 43 H 6.635108 5.943178 7.431675 14.705217 6.862535 44 H 3.262832 3.973283 4.035730 10.906589 4.128596 45 H 2.517044 4.195413 2.730808 9.136819 3.752601 46 H 5.578990 6.864239 2.969650 9.615345 6.578058 47 H 6.621084 7.852124 3.465550 10.531995 7.696648 48 H 6.030027 6.830248 4.170459 11.310887 6.892782 11 12 13 14 15 11 C 0.000000 12 C 2.526196 0.000000 13 C 3.337454 1.550170 0.000000 14 C 4.755683 2.547985 1.560060 0.000000 15 C 5.826003 3.914211 2.550751 1.534577 0.000000 16 C 5.433956 2.956605 2.519083 1.506594 2.483369 17 C 7.215252 4.762270 4.811540 3.914158 4.678288 18 C 6.676627 4.354644 4.269938 3.670100 4.345205 19 C 10.405552 8.932894 8.939964 8.923899 9.256542 20 C 7.401382 5.332702 5.288855 4.937121 5.476644 21 C 8.389579 6.364575 6.525103 6.143601 6.766523 22 C 9.275360 7.444711 7.595362 7.343213 7.880834 23 C 9.276444 7.635813 7.630930 7.538006 7.919831 24 C 8.393993 6.804155 6.610740 6.600953 6.860472 25 C 7.410632 5.607019 5.353587 5.237970 5.549750 26 C 3.204844 2.506216 1.524008 2.531159 3.007449 27 C 3.585785 3.567370 2.536667 3.624140 3.676928 28 C 4.216066 4.697441 3.806866 4.769543 4.686284 29 C 4.522009 5.053059 4.347782 5.121566 5.140127 30 C 4.220697 4.367319 3.843092 4.414620 4.682513 31 C 3.565548 3.090522 2.553927 3.112108 3.645296 32 H 3.131690 4.459109 5.181265 6.615919 7.564972 33 H 1.081526 2.858230 3.533799 4.812068 5.838699 34 H 4.330572 2.639196 1.931184 2.516925 3.080889 35 H 4.882055 2.764152 2.165461 1.093078 2.160176 36 H 8.138540 5.719189 5.869575 4.950120 5.679315 37 H 8.624988 6.510539 6.806956 6.303866 7.043743 38 H 10.114021 8.304071 8.555251 8.274762 8.862237 39 H 8.648758 7.269441 6.960630 7.081616 7.203277 40 H 6.857552 5.127038 4.641953 4.613484 4.772082 41 H 3.893032 3.818176 2.738816 3.875535 3.820469 42 H 5.345597 6.097971 5.430693 6.173530 6.109572 43 H 4.877125 5.043948 4.688095 5.085035 5.399732 44 H 2.739810 1.091309 2.188556 2.812823 4.236295 45 H 3.312781 1.091497 2.178737 2.764246 4.187534 46 H 5.995624 4.196728 2.768769 2.164384 1.091919 47 H 6.786052 4.711300 3.502286 2.170086 1.092080 48 H 5.787715 4.240022 2.811284 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737536 6.609162 5.702664 0.000000 20 C 3.595657 2.535437 1.474314 4.228441 0.000000 21 C 4.715904 3.024821 2.502026 3.721408 1.400894 22 C 5.973020 4.402659 3.774264 2.455102 2.421011 23 C 6.315638 5.195994 4.264347 1.438328 2.790114 24 C 5.539663 4.938890 3.764966 2.455422 2.420930 25 C 4.155424 3.758398 2.487087 3.722704 1.400266 26 C 3.861096 6.236574 5.760361 10.324598 6.780060 27 C 4.887743 7.254506 6.588927 10.604586 7.422735 28 C 6.137823 8.539374 7.938890 11.952582 8.804187 29 C 6.574854 8.973954 8.562233 12.974740 9.576887 30 C 5.853877 8.177493 7.947013 12.754531 9.093686 31 C 4.505683 6.812035 6.585288 11.493618 7.752668 32 H 6.794397 8.027892 7.129966 8.996500 7.234744 33 H 5.689539 7.596712 7.198247 11.304652 8.074387 34 H 2.498511 4.254635 3.238596 7.131616 3.837383 35 H 2.120639 4.258129 4.328280 9.804373 5.703438 36 H 3.489110 1.079825 2.209506 6.601054 2.936010 37 H 4.817910 2.735742 2.724553 4.588809 2.160536 38 H 6.862119 5.069352 4.649797 2.672808 3.405716 39 H 6.185193 5.879153 4.636419 2.673508 3.405666 40 H 3.775453 4.026345 2.685157 4.598349 2.150295 41 H 4.926460 7.183797 6.342027 9.873602 6.990624 42 H 7.640131 10.040742 9.640468 14.000268 10.650486 43 H 6.487052 8.716781 8.629856 13.627491 9.850511 44 H 3.345113 5.071523 4.942245 9.817377 6.063221 45 H 2.569438 3.921428 3.503304 8.052695 4.427185 46 H 2.756640 4.792214 4.175580 8.556113 5.070425 47 H 2.695591 4.495210 4.396652 9.427646 5.582057 48 H 3.437608 5.711961 5.399996 10.231226 6.522183 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428474 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039685 9.088883 9.052721 7.960471 6.744983 27 C 8.742969 9.662086 9.429797 8.224167 7.130941 28 C 10.124831 11.048117 10.798526 9.574752 8.501757 29 C 10.856406 11.878731 11.758066 10.592774 9.439729 30 C 10.305032 11.424542 11.465031 10.395882 9.157485 31 C 8.941629 10.082121 10.177905 9.157456 7.889955 32 H 8.031656 8.485584 8.196430 7.411293 6.896178 33 H 9.086028 10.059220 10.122997 9.227883 8.162530 34 H 5.161024 6.046571 5.877839 4.761886 3.580793 35 H 6.797577 8.069324 8.395016 7.546218 6.170065 36 H 2.925189 4.245392 5.260722 5.278612 4.282385 37 H 1.084724 2.136002 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875114 3.408974 2.155312 1.084138 2.150646 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332234 9.136722 8.770691 7.509963 6.517924 42 H 11.935828 12.948625 12.801994 11.617416 10.484488 43 H 11.011469 12.183012 12.309371 11.289520 10.019157 44 H 7.008697 8.169512 8.490043 7.733627 6.498979 45 H 5.361554 6.453524 6.740611 6.028639 4.845861 46 H 6.427414 7.413035 7.282396 6.126803 4.895320 47 H 6.781935 7.935300 8.076637 7.110655 5.798436 48 H 7.826845 8.927760 8.917568 7.806757 6.524783 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540754 5.471657 6.257546 7.030336 7.084569 33 H 3.038492 3.522536 3.890545 3.874910 3.430504 34 H 3.200153 3.616440 5.002470 5.883954 5.639437 35 H 2.741851 4.021308 4.968896 5.020342 4.064571 36 H 7.287535 8.328401 9.606741 10.007799 9.164803 37 H 8.326303 9.168228 10.531888 11.147179 10.472134 38 H 10.062358 10.680507 12.066658 12.865757 12.364948 39 H 8.198424 8.280156 9.582974 10.695572 10.638799 40 H 5.936292 6.206568 7.557996 8.548076 8.358937 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166664 1.083613 44 H 2.743358 3.986074 4.912568 4.963870 4.030677 45 H 3.457080 4.471200 5.688120 6.112648 5.416166 46 H 3.348605 3.696532 4.803854 5.520242 5.293107 47 H 4.008417 4.732351 5.658983 5.992662 5.437896 48 H 2.668316 3.178569 3.940607 4.284070 3.914608 31 32 33 34 35 31 C 0.000000 32 H 6.387100 0.000000 33 H 2.975616 4.164453 0.000000 34 H 4.435081 4.943921 4.908552 0.000000 35 H 2.795154 7.125468 4.727473 3.521261 0.000000 36 H 7.803580 8.848380 8.522513 5.294937 5.201029 37 H 9.090451 8.495904 9.251819 5.689586 6.804099 38 H 11.009078 9.252726 10.899713 7.070244 8.938491 39 H 9.472703 7.448066 9.512840 5.041756 8.089533 40 H 7.147486 6.504968 7.574994 2.790727 5.628693 41 H 3.371744 5.127943 4.106754 3.184373 4.515701 42 H 3.388299 7.790147 4.636835 6.936790 6.027319 43 H 2.134360 7.878972 3.949427 6.557289 4.532510 44 H 2.796475 5.164341 2.700422 3.627729 2.583756 45 H 4.097986 4.600120 3.801250 2.521769 3.093853 46 H 4.290364 7.312744 6.170776 2.632691 3.062786 47 H 4.443585 8.541669 6.760775 3.904552 2.515626 48 H 3.114265 7.776415 5.645528 3.731952 2.484140 36 37 38 39 40 36 H 0.000000 37 H 2.306195 0.000000 38 H 4.709975 2.464870 0.000000 39 H 6.292941 4.959580 4.301173 0.000000 40 H 4.751889 4.297530 4.959422 2.479881 0.000000 41 H 8.260561 8.870266 10.178152 7.461178 5.546025 42 H 11.070012 12.230280 13.939932 11.681360 9.573556 43 H 9.652054 11.092700 13.090085 11.586821 9.265062 44 H 5.958013 7.006957 8.971781 8.262635 6.071625 45 H 4.827664 5.469889 7.274712 6.601301 4.537812 46 H 5.805259 6.863072 8.440579 6.354906 4.010012 47 H 5.388780 6.970725 8.869174 7.527229 5.132094 48 H 6.710798 8.106394 9.919711 8.072562 5.681638 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479967 5.961040 4.502699 0.000000 45 H 4.552115 7.167961 6.064815 1.778415 0.000000 46 H 3.525015 6.483678 6.129875 4.755634 4.375150 47 H 4.897469 6.913625 6.022621 4.918730 4.847411 48 H 3.518080 5.187047 4.626104 4.443805 4.750878 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361371 0.0722601 0.0650453 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9196052456 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2121. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 2415 2188. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2121. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 1278 224. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 A.U. after 2 cycles NFock= 2 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 -0.000000031 -0.000003376 -0.000001535 2 9 -0.000001002 -0.000001416 -0.000000345 3 9 0.000001385 0.000003427 0.000001096 4 8 0.000000524 0.000001009 0.000000314 5 7 -0.000002246 0.000000836 0.000001070 6 7 -0.000002425 0.000001675 0.000001473 7 7 -0.000003184 0.000002421 0.000002099 8 7 0.000000597 -0.000001068 -0.000000652 9 7 0.000001214 0.000001195 0.000000144 10 6 -0.000002940 0.000002572 0.000002086 11 6 -0.000002845 0.000001352 0.000001562 12 6 -0.000001528 -0.000000277 0.000000361 13 6 -0.000000107 0.000000015 -0.000000046 14 6 0.000000644 -0.000001194 -0.000000775 15 6 0.000002157 -0.000000902 -0.000001092 16 6 0.000000585 -0.000001753 -0.000000877 17 6 0.000000123 -0.000003026 -0.000001376 18 6 0.000000503 -0.000001787 -0.000001023 19 6 0.000001158 0.000000674 0.000000066 20 6 0.000000588 -0.000001143 -0.000000679 21 6 0.000000054 -0.000001760 -0.000000867 22 6 0.000000112 -0.000001133 -0.000000581 23 6 0.000000927 0.000000067 -0.000000257 24 6 0.000001449 0.000000742 -0.000000213 25 6 0.000001219 0.000000155 -0.000000356 26 6 0.000000089 0.000000547 0.000000137 27 6 0.000000598 0.000001798 0.000000664 28 6 0.000000777 0.000002192 0.000000819 29 6 0.000000270 0.000001502 0.000000534 30 6 -0.000000408 0.000000239 0.000000284 31 6 -0.000000368 -0.000000285 0.000000095 32 1 -0.000003197 0.000003314 0.000002491 33 1 -0.000002839 0.000000994 0.000001312 34 1 0.000000553 0.000000638 0.000000116 35 1 0.000000200 -0.000001949 -0.000000927 36 1 -0.000000097 -0.000003825 -0.000001689 37 1 -0.000000484 -0.000002741 -0.000001070 38 1 -0.000000187 -0.000001672 -0.000000665 39 1 0.000001987 0.000001687 0.000000145 40 1 0.000001686 0.000000604 -0.000000231 41 1 0.000001077 0.000002399 0.000000721 42 1 0.000000351 0.000001886 0.000000714 43 1 -0.000000758 -0.000000380 0.000000045 44 1 -0.000002084 -0.000001006 0.000000197 45 1 -0.000001702 -0.000000673 0.000000228 46 1 0.000002632 -0.000000171 -0.000000895 47 1 0.000002660 -0.000001793 -0.000001634 48 1 0.000002314 -0.000000613 -0.000000989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003825 RMS 0.000001443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000142 RMS 0.000000040 Search for a local minimum. Step number 75 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 75 DE= -1.55D-11 DEPred=-3.93D-12 R= 3.93D+00 Trust test= 3.93D+00 RLast= 2.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00124 0.00290 0.00296 0.00346 0.00689 Eigenvalues --- 0.00878 0.01023 0.01283 0.01378 0.01635 Eigenvalues --- 0.01698 0.01815 0.01899 0.02100 0.02104 Eigenvalues --- 0.02151 0.02160 0.02192 0.02197 0.02202 Eigenvalues --- 0.02210 0.02213 0.02223 0.02234 0.02240 Eigenvalues --- 0.02266 0.02275 0.02284 0.02304 0.02451 Eigenvalues --- 0.02489 0.02536 0.03004 0.03732 0.04577 Eigenvalues --- 0.04839 0.05190 0.05413 0.05562 0.05582 Eigenvalues --- 0.05666 0.06007 0.06679 0.06881 0.07301 Eigenvalues --- 0.07903 0.08459 0.08674 0.09491 0.12698 Eigenvalues --- 0.15107 0.15547 0.15950 0.15969 0.15985 Eigenvalues --- 0.16001 0.16003 0.16004 0.16010 0.16014 Eigenvalues --- 0.16030 0.16046 0.16228 0.17227 0.17661 Eigenvalues --- 0.18879 0.19723 0.21794 0.22021 0.22092 Eigenvalues --- 0.22915 0.22956 0.23371 0.23695 0.24094 Eigenvalues --- 0.24619 0.24670 0.24908 0.24941 0.24982 Eigenvalues --- 0.25122 0.25555 0.25953 0.26140 0.27789 Eigenvalues --- 0.29117 0.29514 0.29612 0.30733 0.31425 Eigenvalues --- 0.33259 0.34232 0.34408 0.34577 0.34642 Eigenvalues --- 0.34704 0.34903 0.34976 0.35438 0.35461 Eigenvalues --- 0.35493 0.35527 0.35549 0.35587 0.35647 Eigenvalues --- 0.35731 0.35823 0.36099 0.36325 0.37904 Eigenvalues --- 0.38644 0.39552 0.40362 0.42477 0.42562 Eigenvalues --- 0.43159 0.43909 0.45837 0.46143 0.46675 Eigenvalues --- 0.46852 0.46937 0.47049 0.47480 0.47722 Eigenvalues --- 0.48062 0.49250 0.50423 0.52058 0.52529 Eigenvalues --- 0.53267 0.53737 0.54214 0.56473 0.60115 Eigenvalues --- 0.65060 0.68368 1.30836 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-3.81379735D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.24302259D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002989 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 0.00000 0.00000 3.27811 R2 3.24509 0.00000 0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 0.00000 0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 -0.00000 0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 0.00000 0.00000 0.00000 0.00000 1.84069 R7 2.54744 -0.00000 0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 -0.00000 0.00000 0.00000 0.00000 2.54279 R9 2.73856 -0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 0.00000 0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 -0.00000 0.00000 0.00000 0.00000 2.56916 R12 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 -0.00000 0.00000 -0.00000 -0.00000 2.45928 R14 2.61010 -0.00000 0.00000 0.00000 0.00000 2.61010 R15 2.18792 -0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 R17 2.04379 0.00000 0.00000 0.00000 0.00000 2.04379 R18 2.92940 0.00000 0.00000 0.00000 0.00000 2.92940 R19 2.06227 0.00000 0.00000 -0.00000 -0.00000 2.06227 R20 2.06263 0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.94809 -0.00000 0.00000 0.00000 0.00000 2.94809 R22 2.87996 -0.00000 0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 -0.00000 0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 0.00000 0.00000 -0.00000 -0.00000 2.84705 R25 2.06562 -0.00000 0.00000 -0.00000 -0.00000 2.06562 R26 2.06343 0.00000 0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R28 2.06416 -0.00000 0.00000 -0.00000 -0.00000 2.06416 R29 2.58320 0.00000 0.00000 0.00000 0.00000 2.58320 R30 2.04057 0.00000 0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 -0.00000 0.00000 0.00000 0.00000 2.78605 R32 2.71805 0.00000 0.00000 0.00000 0.00000 2.71805 R33 2.64731 -0.00000 0.00000 0.00000 0.00000 2.64731 R34 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R35 2.61895 0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R37 2.64540 0.00000 0.00000 0.00000 0.00000 2.64540 R38 2.04852 0.00000 0.00000 -0.00000 -0.00000 2.04852 R39 2.64358 0.00000 0.00000 -0.00000 -0.00000 2.64358 R40 2.62105 0.00000 0.00000 0.00000 0.00000 2.62105 R41 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63477 -0.00000 0.00000 -0.00000 -0.00000 2.63477 R44 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R45 2.62003 0.00000 0.00000 -0.00000 -0.00000 2.62003 R46 2.04525 -0.00000 0.00000 0.00000 0.00000 2.04525 R47 2.61831 0.00000 0.00000 0.00000 0.00000 2.61831 R48 2.62919 0.00000 0.00000 -0.00000 -0.00000 2.62919 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61669 -0.00000 0.00000 0.00000 0.00000 2.61670 R51 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 A1 1.56221 -0.00000 0.00000 -0.00000 -0.00000 1.56220 A2 1.87019 -0.00000 0.00000 0.00000 0.00000 1.87019 A3 1.91396 -0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11010 -0.00000 0.00000 -0.00000 -0.00000 2.11009 A5 2.25696 0.00000 0.00000 0.00000 0.00000 2.25696 A6 1.79034 0.00000 0.00000 0.00000 0.00000 1.79034 A7 1.78701 -0.00000 0.00000 -0.00000 -0.00000 1.78701 A8 1.95473 0.00000 0.00000 0.00000 0.00000 1.95473 A9 2.00678 -0.00000 0.00000 0.00000 0.00000 2.00678 A10 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A11 2.15231 0.00000 0.00000 -0.00000 -0.00000 2.15231 A12 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.14307 0.00000 0.00000 -0.00000 -0.00000 2.14307 A14 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94488 -0.00000 0.00000 -0.00000 -0.00000 1.94488 A16 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A17 1.85871 -0.00000 0.00000 -0.00000 -0.00000 1.85871 A18 1.93203 -0.00000 0.00000 0.00000 0.00000 1.93203 A19 1.91832 0.00000 0.00000 0.00000 0.00000 1.91832 A20 1.90455 -0.00000 0.00000 0.00000 0.00000 1.90455 A21 1.91323 0.00000 0.00000 -0.00000 -0.00000 1.91323 A22 1.93146 -0.00000 0.00000 -0.00000 -0.00000 1.93146 A23 1.86668 0.00000 0.00000 0.00000 0.00000 1.86668 A24 1.92012 0.00000 0.00000 0.00000 0.00000 1.92012 A25 1.90626 -0.00000 0.00000 -0.00000 -0.00000 1.90626 A26 1.92525 -0.00000 0.00000 0.00000 0.00000 1.92525 A27 1.93770 -0.00000 0.00000 -0.00000 -0.00000 1.93770 A28 1.92766 0.00000 0.00000 -0.00000 -0.00000 1.92766 A29 1.88702 -0.00000 0.00000 0.00000 0.00000 1.88702 A30 1.91087 -0.00000 0.00000 0.00000 0.00000 1.91087 A31 1.91011 0.00000 0.00000 0.00000 0.00000 1.91011 A32 1.88964 0.00000 0.00000 0.00000 0.00000 1.88964 A33 1.91705 -0.00000 0.00000 0.00000 0.00000 1.91705 A34 1.92474 0.00000 0.00000 -0.00000 -0.00000 1.92474 A35 1.92856 0.00000 0.00000 -0.00000 -0.00000 1.92856 A36 1.90015 -0.00000 0.00000 -0.00000 -0.00000 1.90015 A37 1.89871 -0.00000 0.00000 0.00000 0.00000 1.89871 A38 1.89408 -0.00000 0.00000 -0.00000 -0.00000 1.89408 A39 1.98777 0.00000 0.00000 -0.00000 -0.00000 1.98777 A40 2.13580 0.00000 0.00000 -0.00000 -0.00000 2.13580 A41 2.15943 -0.00000 0.00000 0.00000 0.00000 2.15943 A42 1.92602 -0.00000 0.00000 0.00000 0.00000 1.92602 A43 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11003 A44 2.24687 0.00000 0.00000 0.00000 0.00000 2.24687 A45 1.99397 0.00000 0.00000 -0.00000 -0.00000 1.99397 A46 2.08477 -0.00000 0.00000 -0.00000 -0.00000 2.08477 A47 2.20435 0.00000 0.00000 0.00000 0.00000 2.20436 A48 2.11087 0.00000 0.00000 0.00000 0.00000 2.11088 A49 2.09071 -0.00000 0.00000 0.00000 0.00000 2.09072 A50 2.08160 0.00000 0.00000 -0.00000 -0.00000 2.08159 A51 2.10532 0.00000 0.00000 0.00000 0.00000 2.10532 A52 2.09789 0.00000 0.00000 0.00000 0.00000 2.09790 A53 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A54 2.08665 -0.00000 0.00000 0.00000 0.00000 2.08665 A55 2.10323 0.00000 0.00000 -0.00000 -0.00000 2.10323 A56 2.09327 -0.00000 0.00000 0.00000 0.00000 2.09327 A57 2.09026 0.00000 0.00000 -0.00000 -0.00000 2.09026 A58 2.09188 -0.00000 0.00000 0.00000 0.00000 2.09188 A59 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A60 2.08711 -0.00000 0.00000 0.00000 0.00000 2.08711 A61 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A62 2.10304 0.00000 0.00000 -0.00000 -0.00000 2.10304 A63 2.10460 0.00000 0.00000 0.00000 0.00000 2.10460 A64 2.08331 -0.00000 0.00000 0.00000 0.00000 2.08331 A65 2.09525 -0.00000 0.00000 -0.00000 -0.00000 2.09525 A66 2.10619 0.00000 0.00000 0.00000 0.00000 2.10619 A67 2.12969 -0.00000 0.00000 -0.00000 -0.00000 2.12969 A68 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 A69 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A70 2.09456 0.00000 0.00000 0.00000 0.00000 2.09456 A71 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A72 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 A73 2.07361 -0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.14102 -0.00000 0.00000 -0.00000 -0.00000 2.14102 A75 2.06273 -0.00000 0.00000 0.00000 0.00000 2.06273 A76 2.09680 0.00000 0.00000 0.00000 0.00000 2.09680 A77 2.12366 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00021 D121 3.13044 -0.00000 0.00000 0.00000 0.00000 3.13044 D122 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D123 -0.01003 -0.00000 0.00000 0.00000 0.00000 -0.01003 D124 -3.13907 -0.00000 0.00000 -0.00000 -0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.883839D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963026 7.943733 6.660971 2 9 0 -2.017641 10.800350 2.891105 3 9 0 2.343944 9.541030 -0.062666 4 8 0 1.107475 8.410700 4.434457 5 7 0 1.136128 11.165405 5.059620 6 7 0 2.178816 10.894646 5.870004 7 7 0 2.712393 12.542411 4.419262 8 7 0 -0.481836 7.355693 6.489847 9 7 0 3.710774 4.229922 12.044716 10 6 0 3.096894 11.744576 5.450750 11 6 0 1.473330 12.143703 4.199485 12 6 0 -0.086413 10.390998 5.135914 13 6 0 -0.045355 9.171880 4.179309 14 6 0 -1.329316 8.305115 4.363570 15 6 0 -1.300510 7.076307 3.444806 16 6 0 -1.461606 7.858363 5.796307 17 6 0 -2.194820 7.254348 8.033368 18 6 0 -0.875547 7.013331 7.768716 19 6 0 2.937345 4.702901 11.324578 20 6 0 0.107877 6.426485 8.697205 21 6 0 -0.142386 6.376777 10.074667 22 6 0 0.779888 5.809627 10.939789 23 6 0 1.975695 5.289790 10.430387 24 6 0 2.242064 5.342080 9.058053 25 6 0 1.310284 5.908306 8.200766 26 6 0 0.057529 9.665799 2.741236 27 6 0 1.171741 9.358333 1.961520 28 6 0 1.260278 9.850192 0.668264 29 6 0 0.278757 10.647948 0.102623 30 6 0 -0.837674 10.960941 0.871615 31 6 0 -0.925925 10.468032 2.162597 32 1 0 4.074834 11.795246 5.907769 33 1 0 0.791949 12.527159 3.452236 34 1 0 0.984177 7.984387 5.301539 35 1 0 -2.195666 8.924062 4.116263 36 1 0 -2.751467 7.048982 8.935582 37 1 0 -1.056066 6.799221 10.478839 38 1 0 0.585245 5.774217 12.005614 39 1 0 3.171121 4.938384 8.671740 40 1 0 1.505859 5.946591 7.135438 41 1 0 1.964105 8.743486 2.368327 42 1 0 0.391094 11.011710 -0.911561 43 1 0 -1.638658 11.580955 0.486618 44 1 0 -0.933336 11.037696 4.900421 45 1 0 -0.173329 10.050014 6.169133 46 1 0 -0.411182 6.478186 3.653696 47 1 0 -2.187117 6.460153 3.608875 48 1 0 -1.280080 7.382835 2.396591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823474 0.000000 3 F 8.713357 5.416095 0.000000 4 O 4.663090 4.225958 4.799023 0.000000 5 N 5.454041 3.844735 5.507743 2.824898 0.000000 6 N 5.980974 5.147134 6.087374 3.062442 1.348046 7 N 7.640908 5.267188 5.406637 4.432497 2.188793 8 N 2.555657 5.212994 7.462986 2.804207 4.379185 9 N 9.344341 12.640168 13.291531 9.064883 10.174541 10 C 7.254907 5.796707 5.985006 4.013150 2.081591 11 C 6.586343 3.962743 5.069300 3.758241 1.345588 12 C 4.073058 2.989378 5.801234 2.416400 1.449184 13 C 4.022411 2.863791 4.882559 1.404818 2.478910 14 C 2.842122 2.977943 5.883187 2.440107 3.839813 15 C 3.722917 3.832669 5.626656 2.925475 5.026485 16 C 1.734703 4.171890 7.186178 2.959711 4.269363 17 C 1.717227 6.248871 9.559030 5.019408 5.935887 18 C 2.539748 6.279887 8.836568 4.123385 5.350304 19 C 8.189420 11.526241 12.386644 8.035544 9.179217 20 C 3.984813 7.573593 9.562203 4.807008 6.061904 21 C 4.697306 8.642230 10.906872 6.124620 7.050975 22 C 6.072240 9.874958 11.722783 7.013718 7.961636 23 C 6.755951 10.156464 11.327524 6.815061 8.004552 24 C 6.293455 9.271950 10.041369 5.664041 7.149942 25 C 4.977461 7.949822 9.085672 4.526388 6.126517 26 C 5.239617 2.369810 3.620101 2.354710 2.964305 27 C 6.417338 3.621560 2.346225 2.649067 3.586781 28 C 7.575184 4.072908 1.343195 4.034811 4.585761 29 C 7.799607 3.615564 2.348955 4.945386 5.057141 30 C 6.865661 2.344451 3.607177 4.793869 4.634338 31 C 5.545920 1.353885 4.062410 3.678135 3.623691 32 H 8.058098 6.870832 6.612380 4.736140 3.122826 33 H 6.738220 3.345226 4.866230 4.243766 2.134601 34 H 4.174940 4.769775 5.748635 0.974052 3.193821 35 H 2.832918 2.247924 6.200981 3.357906 4.124851 36 H 2.453404 7.151710 10.636822 6.083242 6.861590 37 H 4.418430 8.631765 11.410562 6.619088 7.296383 38 H 6.772166 10.728994 12.764219 8.034064 8.809949 39 H 7.120610 9.731477 9.907493 5.854074 7.480935 40 H 4.917787 7.347680 8.089195 3.677750 5.628653 41 H 6.583542 4.512016 2.586519 2.261295 3.714067 42 H 8.832091 4.506323 2.587885 5.988185 6.019444 43 H 7.287385 2.556273 4.508229 5.759966 5.365117 44 H 4.097778 2.295518 6.132928 3.359039 2.079504 45 H 3.529976 3.835357 6.740256 2.708673 2.046899 46 H 4.207546 4.673688 5.548250 2.578860 5.132330 47 H 3.481140 4.402412 6.595646 3.916703 5.940372 48 H 4.618641 3.530998 4.882551 3.303003 5.218968 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470733 6.433697 0.000000 9 N 9.213713 11.324389 7.629219 0.000000 10 C 1.319479 1.359539 5.757545 10.016350 0.000000 11 C 2.201929 1.320056 5.656277 11.365815 2.088283 12 C 2.433888 3.602150 3.347024 10.005450 3.473433 13 C 3.282272 4.361563 2.971134 10.019784 4.255474 14 C 4.613242 5.856039 2.478040 10.050358 5.709920 15 C 5.706751 6.850638 3.165527 10.352456 6.719651 16 C 4.741004 6.423303 1.301393 8.886040 6.000165 17 C 6.087742 8.068836 2.308038 7.753328 7.405019 18 C 5.291393 7.393435 1.381205 6.860458 6.598328 19 C 8.286462 10.449493 6.488661 1.157800 9.171287 20 C 5.678584 7.904989 2.466499 5.386241 6.910556 21 C 6.593808 8.840159 3.731546 4.830830 7.790174 22 C 7.315540 9.569860 4.876910 3.508051 8.409619 23 C 7.228607 9.448643 5.082840 2.596128 8.229103 24 C 6.403019 8.578133 4.250877 3.509153 7.398334 25 C 5.572287 7.763828 2.869471 4.832730 6.694521 26 C 3.974810 4.258987 4.436169 11.377597 4.571709 27 C 4.318645 4.307255 5.220213 11.593883 4.644899 28 C 5.384486 4.840110 6.568738 12.923468 5.462052 29 C 6.077316 5.305181 7.225931 13.985113 6.143855 30 C 5.838450 5.262111 6.684981 13.814238 6.087970 31 C 4.854512 4.757409 5.348735 12.572560 5.350195 32 H 2.099379 2.151779 6.388402 9.748271 1.080648 33 H 3.230186 2.150227 6.131368 12.296113 3.149486 34 H 3.196861 4.953860 1.989102 8.185400 4.315653 35 H 5.108316 6.105186 3.321279 10.944466 6.143886 36 H 6.963806 8.968204 3.350659 7.705477 8.270187 37 H 6.962638 9.159912 4.068348 5.637023 8.184455 38 H 8.148863 10.386816 5.836387 3.486446 9.215195 39 H 6.656684 8.724404 4.893683 3.488569 7.530242 40 H 5.151450 7.234513 2.520573 5.648859 6.243893 41 H 4.115256 4.381563 4.989542 10.819225 4.448717 42 H 7.014219 6.012416 8.301163 14.995934 6.952513 43 H 6.635132 5.943209 7.431679 14.705229 6.862567 44 H 3.262827 3.973288 4.035750 10.906626 4.128594 45 H 2.517035 4.195412 2.730823 9.136859 3.752596 46 H 5.578999 6.864229 2.969641 9.615323 6.578060 47 H 6.621088 7.852120 3.465542 10.531973 7.696649 48 H 6.030039 6.830246 4.170453 11.310871 6.892792 11 12 13 14 15 11 C 0.000000 12 C 2.526198 0.000000 13 C 3.337446 1.550170 0.000000 14 C 4.755681 2.547986 1.560060 0.000000 15 C 5.825996 3.914212 2.550752 1.534576 0.000000 16 C 5.433952 2.956605 2.519082 1.506594 2.483369 17 C 7.215246 4.762267 4.811538 3.914157 4.678290 18 C 6.676627 4.354654 4.269941 3.670100 4.345200 19 C 10.405567 8.932923 8.939974 8.923899 9.256527 20 C 7.401387 5.332720 5.288861 4.937121 5.476634 21 C 8.389621 6.364619 6.525125 6.143608 6.766510 22 C 9.275402 7.444756 7.595384 7.343218 7.880819 23 C 9.276456 7.635839 7.630939 7.538006 7.919817 24 C 8.393970 6.804157 6.610734 6.600947 6.860461 25 C 7.410601 5.607013 5.353577 5.237962 5.549741 26 C 3.204839 2.506216 1.524007 2.531159 3.007449 27 C 3.585767 3.567369 2.536666 3.624141 3.676928 28 C 4.216053 4.697440 3.806866 4.769543 4.686284 29 C 4.522009 5.053058 4.347781 5.121566 5.140125 30 C 4.220708 4.367319 3.843091 4.414620 4.682511 31 C 3.565559 3.090523 2.553927 3.112108 3.645294 32 H 3.131690 4.459108 5.181272 6.615920 7.564978 33 H 1.081526 2.858230 3.533782 4.812064 5.838684 34 H 4.330555 2.639199 1.931185 2.516923 3.080886 35 H 4.882063 2.764152 2.165462 1.093078 2.160176 36 H 8.138532 5.719183 5.869571 4.950119 5.679318 37 H 8.625058 6.510602 6.806991 6.303880 7.043732 38 H 10.114085 8.304129 8.555280 8.274770 8.862220 39 H 8.648710 7.269428 6.960614 7.081606 7.203266 40 H 6.857484 5.127005 4.641923 4.613470 4.772079 41 H 3.893003 3.818175 2.738816 3.875537 3.820472 42 H 5.345599 6.097971 5.430693 6.173530 6.109570 43 H 4.877144 5.043949 4.688095 5.085035 5.399729 44 H 2.739818 1.091309 2.188557 2.812830 4.236300 45 H 3.312784 1.091497 2.178737 2.764243 4.187532 46 H 5.995611 4.196730 2.768770 2.164384 1.091919 47 H 6.786047 4.711300 3.502286 2.170086 1.092080 48 H 5.787708 4.240021 2.811283 2.173023 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737537 6.609165 5.702665 0.000000 20 C 3.595658 2.535438 1.474314 4.228442 0.000000 21 C 4.715909 3.024817 2.502026 3.721408 1.400894 22 C 5.973024 4.402657 3.774264 2.455102 2.421012 23 C 6.315638 5.195996 4.264348 1.438328 2.790114 24 C 5.539660 4.938895 3.764966 2.455422 2.420930 25 C 4.155420 3.758404 2.487088 3.722705 1.400266 26 C 3.861096 6.236572 5.760363 10.324605 6.780063 27 C 4.887742 7.254503 6.588926 10.604586 7.422734 28 C 6.137823 8.539371 7.938889 11.952581 8.804186 29 C 6.574853 8.973953 8.562234 12.974743 9.576889 30 C 5.853877 8.177492 7.947016 12.754539 9.093691 31 C 4.505683 6.812034 6.585292 11.493628 7.752673 32 H 6.794383 8.027856 7.129944 8.996503 7.234729 33 H 5.689538 7.596716 7.198253 11.304668 8.074397 34 H 2.498506 4.254629 3.238593 7.131621 3.837383 35 H 2.120639 4.258128 4.328281 9.804377 5.703440 36 H 3.489109 1.079825 2.209507 6.601059 2.936013 37 H 4.817919 2.735732 2.724554 4.588808 2.160536 38 H 6.862124 5.069347 4.649798 2.672808 3.405717 39 H 6.185188 5.879160 4.636419 2.673509 3.405666 40 H 3.775446 4.026354 2.685158 4.598348 2.150295 41 H 4.926458 7.183793 6.342024 9.873599 6.990621 42 H 7.640130 10.040741 9.640468 14.000270 10.650487 43 H 6.487053 8.716782 8.629860 13.627502 9.850517 44 H 3.345122 5.071531 4.942264 9.817413 6.063247 45 H 2.569434 3.921421 3.503315 8.052733 4.427209 46 H 2.756640 4.792214 4.175573 8.556092 5.070412 47 H 2.695592 4.495213 4.396647 9.427625 5.582045 48 H 3.437608 5.711962 5.399991 10.231210 6.522174 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791004 2.428474 1.398923 0.000000 25 C 2.416862 2.791649 2.407601 1.387000 0.000000 26 C 8.039705 9.088902 9.052727 7.960461 6.744970 27 C 8.742983 9.662099 9.429797 8.224151 7.130923 28 C 10.124846 11.048129 10.798524 9.574735 8.501738 29 C 10.856424 11.878748 11.758068 10.592760 9.439713 30 C 10.305055 11.424564 11.465038 10.395872 9.157472 31 C 8.941653 10.082144 10.177914 9.157448 7.889944 32 H 8.031674 8.485607 8.196427 7.411255 6.896131 33 H 9.086076 10.059266 10.123011 9.227860 8.162501 34 H 5.161037 6.046584 5.877843 4.761877 3.580778 35 H 6.797588 8.069333 8.395018 7.546213 6.170059 36 H 2.925180 4.245388 5.260728 5.278624 4.282397 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408798 3.875633 39 H 3.875114 3.408974 2.155312 1.084138 2.150646 40 H 3.397181 3.875420 3.392465 2.145666 1.083807 41 H 8.332245 9.136731 8.770688 7.509945 6.517904 42 H 11.935846 12.948641 12.801996 11.617401 10.484471 43 H 11.011494 12.183037 12.309380 11.289512 10.019146 44 H 7.008751 8.169566 8.490077 7.733636 6.498981 45 H 5.361606 6.453577 6.740646 6.028650 4.845862 46 H 6.427395 7.413014 7.282376 6.126789 4.895310 47 H 6.781913 7.935276 8.076619 7.110645 5.798432 48 H 7.826835 8.927748 8.917554 7.806745 6.524773 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385550 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540778 5.471688 6.257585 7.030378 7.084606 33 H 3.038466 3.522490 3.890499 3.874882 3.430498 34 H 3.200153 3.616439 5.002469 5.883953 5.639436 35 H 2.741854 4.021311 4.968900 5.020345 4.064574 36 H 7.287532 8.328397 9.606738 10.007796 9.164801 37 H 8.326336 9.168255 10.531916 11.147211 10.472171 38 H 10.062386 10.680528 12.066679 12.865784 12.364980 39 H 8.198402 8.280128 9.582944 10.695544 10.638777 40 H 5.936260 6.206532 7.557960 8.548043 8.358907 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874755 3.381178 2.166664 1.083613 44 H 2.743355 3.986069 4.912561 4.963863 4.030672 45 H 3.457079 4.471201 5.688121 6.112647 5.416165 46 H 3.348604 3.696532 4.803854 5.520240 5.293105 47 H 4.008417 4.732352 5.658984 5.992660 5.437894 48 H 2.668315 3.178571 3.940608 4.284067 3.914604 31 32 33 34 35 31 C 0.000000 32 H 6.387128 0.000000 33 H 2.975612 4.164453 0.000000 34 H 4.435081 4.943918 4.908529 0.000000 35 H 2.795156 7.125472 4.727482 3.521260 0.000000 36 H 7.803578 8.848336 8.522518 5.294930 5.201026 37 H 9.090489 8.495945 9.251897 5.689609 6.804117 38 H 11.009111 9.252769 10.899781 7.070263 8.938503 39 H 9.472684 7.448006 9.512791 5.041737 8.089524 40 H 7.147458 6.504888 7.574927 2.790690 5.628680 41 H 3.371744 5.127969 4.106701 3.184372 4.515704 42 H 3.388299 7.790194 4.636808 6.936789 6.027322 43 H 2.134360 7.879009 3.949436 6.557289 4.532512 44 H 2.796471 5.164339 2.700435 3.627734 2.583762 45 H 4.097984 4.600112 3.801256 2.521776 3.093847 46 H 4.290362 7.312750 6.170753 2.632690 3.062787 47 H 4.443582 8.541672 6.760765 3.904549 2.515624 48 H 3.114261 7.776429 5.645509 3.731949 2.484140 36 37 38 39 40 36 H 0.000000 37 H 2.306168 0.000000 38 H 4.709965 2.464868 0.000000 39 H 6.292955 4.959580 4.301173 0.000000 40 H 4.751906 4.297531 4.959421 2.479880 0.000000 41 H 8.260557 8.870288 10.178169 7.461147 5.545986 42 H 11.070010 12.230313 13.939958 11.681331 9.573522 43 H 9.652053 11.092740 13.090120 11.586801 9.265035 44 H 5.958017 7.007031 8.971849 8.262628 6.071600 45 H 4.827652 5.469958 7.274777 6.601299 4.537785 46 H 5.805262 6.863055 8.440556 6.354893 4.010009 47 H 5.388786 6.970699 8.869144 7.527224 5.132102 48 H 6.710800 8.106388 9.919698 8.072548 5.681630 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479962 5.961033 4.502696 0.000000 45 H 4.552117 7.167961 6.064813 1.778415 0.000000 46 H 3.525018 6.483676 6.129872 4.755639 4.375152 47 H 4.897471 6.913624 6.022618 4.918736 4.847408 48 H 3.518083 5.187045 4.626099 4.443805 4.750875 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775862 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361371 0.0722600 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9194591433 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000057 0.000002 0.000004 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 201. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2036 1039. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 750. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2397 623. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 A.U. after 3 cycles NFock= 3 Conv=0.10D-07 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000359 -0.000003462 -0.000001545 2 9 -0.000001082 -0.000001382 -0.000000193 3 9 0.000001240 0.000003438 0.000001199 4 8 0.000000648 0.000000978 0.000000342 5 7 -0.000002845 0.000001123 0.000001156 6 7 -0.000001840 0.000001313 0.000001658 7 7 -0.000003680 0.000002572 0.000002670 8 7 0.000000853 -0.000000926 -0.000000744 9 7 0.000001112 0.000001297 0.000000078 10 6 -0.000002739 0.000002511 0.000001588 11 6 -0.000002575 0.000001324 0.000001151 12 6 -0.000001457 -0.000000476 0.000000202 13 6 -0.000000235 -0.000000173 0.000000434 14 6 0.000001125 -0.000000901 -0.000000565 15 6 0.000001963 -0.000000984 -0.000001011 16 6 -0.000000073 -0.000001845 -0.000001062 17 6 -0.000000017 -0.000003252 -0.000001442 18 6 0.000000190 -0.000001698 -0.000000673 19 6 0.000001362 0.000000558 0.000000194 20 6 0.000000516 -0.000001103 -0.000000577 21 6 0.000000076 -0.000001733 -0.000000833 22 6 0.000000226 -0.000001091 -0.000000645 23 6 0.000000764 0.000000149 -0.000000210 24 6 0.000001252 0.000000775 -0.000000365 25 6 0.000001472 -0.000000090 -0.000000351 26 6 0.000000089 0.000000490 0.000000230 27 6 0.000001055 0.000001579 0.000000360 28 6 0.000000552 0.000002404 0.000000539 29 6 0.000000405 0.000001458 0.000000648 30 6 -0.000000089 0.000000188 0.000000127 31 6 -0.000000747 0.000000055 -0.000000333 32 1 -0.000003196 0.000003255 0.000002507 33 1 -0.000002831 0.000001091 0.000001390 34 1 0.000000506 0.000000660 0.000000037 35 1 0.000000178 -0.000001858 -0.000000977 36 1 0.000000001 -0.000003873 -0.000001709 37 1 -0.000000488 -0.000002617 -0.000001064 38 1 -0.000000140 -0.000001595 -0.000000649 39 1 0.000001997 0.000001626 0.000000161 40 1 0.000001651 0.000000565 -0.000000323 41 1 0.000001030 0.000002380 0.000000795 42 1 0.000000350 0.000001853 0.000000845 43 1 -0.000000764 -0.000000397 0.000000146 44 1 -0.000002204 -0.000000989 0.000000151 45 1 -0.000001711 -0.000000662 0.000000298 46 1 0.000002695 -0.000000131 -0.000000891 47 1 0.000002701 -0.000001786 -0.000001646 48 1 0.000002345 -0.000000617 -0.000001097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003873 RMS 0.000001451 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 0.000000128 Search for a local minimum. Step number 76 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 76 DE= 1.36D-12 DEPred=-1.88D-11 R=-7.24D-02 Trust test=-7.24D-02 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00134 0.00275 0.00333 0.00486 0.00685 Eigenvalues --- 0.00811 0.01001 0.01302 0.01389 0.01652 Eigenvalues --- 0.01746 0.01824 0.01916 0.02094 0.02102 Eigenvalues --- 0.02151 0.02161 0.02193 0.02198 0.02204 Eigenvalues --- 0.02209 0.02212 0.02224 0.02234 0.02243 Eigenvalues --- 0.02266 0.02272 0.02280 0.02303 0.02456 Eigenvalues --- 0.02489 0.02700 0.03027 0.03739 0.04565 Eigenvalues --- 0.04791 0.05135 0.05395 0.05558 0.05625 Eigenvalues --- 0.05667 0.05982 0.06657 0.06836 0.07256 Eigenvalues --- 0.07917 0.08406 0.08652 0.09467 0.12621 Eigenvalues --- 0.14694 0.15447 0.15944 0.15961 0.15985 Eigenvalues --- 0.16002 0.16003 0.16004 0.16010 0.16013 Eigenvalues --- 0.16025 0.16058 0.16236 0.17159 0.17543 Eigenvalues --- 0.18925 0.19620 0.21729 0.21992 0.22032 Eigenvalues --- 0.22826 0.22942 0.23358 0.23702 0.24130 Eigenvalues --- 0.24597 0.24661 0.24879 0.24946 0.24998 Eigenvalues --- 0.25102 0.25530 0.25938 0.26068 0.27611 Eigenvalues --- 0.29195 0.29453 0.29715 0.30767 0.31343 Eigenvalues --- 0.33264 0.34230 0.34289 0.34573 0.34617 Eigenvalues --- 0.34699 0.34903 0.34992 0.35441 0.35447 Eigenvalues --- 0.35493 0.35516 0.35546 0.35594 0.35655 Eigenvalues --- 0.35732 0.35820 0.36105 0.36289 0.37539 Eigenvalues --- 0.38670 0.39325 0.40384 0.42415 0.42565 Eigenvalues --- 0.43137 0.43720 0.45834 0.46040 0.46647 Eigenvalues --- 0.46947 0.46978 0.47190 0.47463 0.47737 Eigenvalues --- 0.48038 0.49304 0.50369 0.51931 0.52673 Eigenvalues --- 0.53103 0.53742 0.54210 0.56396 0.60076 Eigenvalues --- 0.64929 0.68023 1.30917 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-3.51267228D-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= 1.34493262D-03 Quartic linear search produced a step of -0.39170. Iteration 1 RMS(Cart)= 0.00002136 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 -0.00000 -0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 -0.00000 0.00000 -0.00000 0.00000 3.24509 R3 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R4 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 0.00000 0.00000 -0.00000 0.00000 2.65472 R6 1.84069 -0.00000 -0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 0.00000 0.00000 0.00000 0.00000 2.54744 R8 2.54279 0.00000 -0.00000 0.00000 0.00000 2.54279 R9 2.73856 -0.00000 -0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 0.00000 0.00000 -0.00000 0.00000 2.49345 R11 2.56916 -0.00000 -0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 -0.00000 -0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 0.00000 0.00000 0.00000 0.00000 2.45928 R14 2.61010 0.00000 -0.00000 0.00000 0.00000 2.61010 R15 2.18792 -0.00000 -0.00000 -0.00000 -0.00000 2.18792 R16 2.04213 -0.00000 0.00000 -0.00000 0.00000 2.04213 R17 2.04379 -0.00000 -0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 -0.00000 -0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.94809 -0.00000 -0.00000 0.00000 -0.00000 2.94809 R22 2.87996 0.00000 0.00000 0.00000 0.00000 2.87996 R23 2.89993 0.00000 0.00000 -0.00000 0.00000 2.89993 R24 2.84705 0.00000 0.00000 -0.00000 -0.00000 2.84705 R25 2.06562 0.00000 0.00000 -0.00000 0.00000 2.06562 R26 2.06343 0.00000 0.00000 0.00000 0.00000 2.06343 R27 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58320 -0.00000 -0.00000 0.00000 0.00000 2.58320 R30 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 -0.00000 -0.00000 0.00000 0.00000 2.78605 R32 2.71805 0.00000 -0.00000 0.00000 0.00000 2.71805 R33 2.64731 -0.00000 -0.00000 0.00000 -0.00000 2.64731 R34 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R35 2.61895 -0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04983 0.00000 0.00000 -0.00000 0.00000 2.04983 R37 2.64540 -0.00000 -0.00000 0.00000 0.00000 2.64540 R38 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R39 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R40 2.62105 -0.00000 -0.00000 -0.00000 -0.00000 2.62105 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 0.00000 0.00000 -0.00000 0.00000 2.04810 R43 2.63477 0.00000 0.00000 0.00000 0.00000 2.63477 R44 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R45 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R46 2.04525 -0.00000 -0.00000 0.00000 -0.00000 2.04525 R47 2.61831 -0.00000 -0.00000 -0.00000 -0.00000 2.61831 R48 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R49 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61670 -0.00000 -0.00000 -0.00000 -0.00000 2.61669 R51 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 A1 1.56220 0.00000 0.00000 0.00000 0.00000 1.56220 A2 1.87019 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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 0.000021 0.000004 NO Predicted change in Energy=-1.760441D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963015 7.943765 6.660975 2 9 0 -2.017641 10.800348 2.891109 3 9 0 2.343944 9.541042 -0.062669 4 8 0 1.107481 8.410699 4.434454 5 7 0 1.136117 11.165402 5.059627 6 7 0 2.178810 10.894643 5.870005 7 7 0 2.712373 12.542421 4.419273 8 7 0 -0.481839 7.355671 6.489836 9 7 0 3.710770 4.229921 12.044716 10 6 0 3.096882 11.744580 5.450752 11 6 0 1.473311 12.143708 4.199496 12 6 0 -0.086418 10.390987 5.135918 13 6 0 -0.045353 9.171874 4.179307 14 6 0 -1.329310 8.305101 4.363561 15 6 0 -1.300489 7.076292 3.444801 16 6 0 -1.461605 7.858354 5.796300 17 6 0 -2.194811 7.254380 8.033374 18 6 0 -0.875546 7.013333 7.768713 19 6 0 2.937341 4.702899 11.324577 20 6 0 0.107875 6.426483 8.697202 21 6 0 -0.142375 6.376803 10.074667 22 6 0 0.779899 5.809654 10.939790 23 6 0 1.975691 5.289787 10.430385 24 6 0 2.242048 5.342047 9.058048 25 6 0 1.310270 5.908276 8.200759 26 6 0 0.057530 9.665799 2.741235 27 6 0 1.171742 9.358336 1.961517 28 6 0 1.260278 9.850202 0.668263 29 6 0 0.278758 10.647961 0.102626 30 6 0 -0.837673 10.960950 0.871621 31 6 0 -0.925925 10.468034 2.162599 32 1 0 4.074823 11.795252 5.907769 33 1 0 0.791927 12.527167 3.452253 34 1 0 0.984179 7.984373 5.301529 35 1 0 -2.195662 8.924043 4.116247 36 1 0 -2.751454 7.049036 8.935595 37 1 0 -1.056043 6.799271 10.478841 38 1 0 0.585265 5.774266 12.005618 39 1 0 3.171094 4.938329 8.671733 40 1 0 1.505834 5.946539 7.135429 41 1 0 1.964106 8.743487 2.368321 42 1 0 0.391095 11.011728 -0.911555 43 1 0 -1.638657 11.580966 0.486626 44 1 0 -0.933347 11.037680 4.900430 45 1 0 -0.173330 10.049995 6.169135 46 1 0 -0.411161 6.478175 3.653701 47 1 0 -2.187095 6.460133 3.608864 48 1 0 -1.280051 7.382816 2.396586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823451 0.000000 3 F 8.713352 5.416095 0.000000 4 O 4.663085 4.225958 4.799024 0.000000 5 N 5.454003 3.844727 5.507750 2.824898 0.000000 6 N 5.980943 5.147126 6.087374 3.062438 1.348047 7 N 7.640870 5.267175 5.406646 4.432497 2.188793 8 N 2.555656 5.212995 7.462990 2.804214 4.379193 9 N 9.344341 12.640163 13.291538 9.064883 10.174537 10 C 7.254874 5.796697 5.985007 4.013146 2.081592 11 C 6.586303 3.962731 5.069311 3.758243 1.345588 12 C 4.073021 2.989375 5.801239 2.416399 1.449184 13 C 4.022397 2.863791 4.882559 1.404818 2.478910 14 C 2.842124 2.977948 5.883184 2.440107 3.839813 15 C 3.722940 3.832685 5.626654 2.925471 5.026484 16 C 1.734702 4.171886 7.186178 2.959714 4.269358 17 C 1.717227 6.248853 9.559029 5.019405 5.935853 18 C 2.539747 6.279879 8.836570 4.123385 5.350291 19 C 8.189420 11.526236 12.386651 8.035544 9.179213 20 C 3.984813 7.573587 9.562207 4.807009 6.061896 21 C 4.697305 8.642215 10.906868 6.124612 7.050947 22 C 6.072240 9.874944 11.722781 7.013711 7.961611 23 C 6.755951 10.156459 11.327531 6.815061 8.004547 24 C 6.293455 9.271954 10.041385 5.664052 7.149959 25 C 4.977461 7.949827 9.085688 4.526401 6.126534 26 C 5.239605 2.369810 3.620101 2.354711 2.964305 27 C 6.417331 3.621561 2.346224 2.649068 3.586787 28 C 7.575177 4.072908 1.343195 4.034812 4.585766 29 C 7.799597 3.615565 2.348954 4.945387 5.057140 30 C 6.865647 2.344451 3.607177 4.793870 4.634334 31 C 5.545904 1.353885 4.062410 3.678136 3.623688 32 H 8.058067 6.870822 6.612377 4.736134 3.122827 33 H 6.738179 3.345214 4.866249 4.243772 2.134601 34 H 4.174935 4.769776 5.748635 0.974051 3.193830 35 H 2.832916 2.247927 6.200972 3.357906 4.124853 36 H 2.453405 7.151687 10.636820 6.083237 6.861546 37 H 4.418428 8.631741 11.410550 6.619074 7.296338 38 H 6.772166 10.728974 12.764211 8.034053 8.809913 39 H 7.120610 9.731487 9.907518 5.854091 7.480968 40 H 4.917788 7.347693 8.089221 3.677776 5.628693 41 H 6.583537 4.512016 2.586519 2.261297 3.714077 42 H 8.832082 4.506323 2.587884 5.988186 6.019443 43 H 7.287368 2.556273 4.508229 5.759966 5.365110 44 H 4.097729 2.295516 6.132937 3.359039 2.079504 45 H 3.529937 3.835357 6.740258 2.708668 2.046899 46 H 4.207566 4.673703 5.548258 2.578856 5.132329 47 H 3.481178 4.402426 6.595640 3.916700 5.940372 48 H 4.618663 3.531022 4.882541 3.302993 5.218967 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470745 6.433708 0.000000 9 N 9.213711 11.324391 7.629218 0.000000 10 C 1.319479 1.359539 5.757557 10.016352 0.000000 11 C 2.201929 1.320056 5.656285 11.365814 2.088283 12 C 2.433888 3.602150 3.347027 10.005442 3.473433 13 C 3.282270 4.361562 2.971137 10.019781 4.255471 14 C 4.613242 5.856038 2.478037 10.050355 5.709919 15 C 5.706745 6.850637 3.165515 10.352443 6.719646 16 C 4.741002 6.423299 1.301393 8.886039 6.000163 17 C 6.087712 8.068801 2.308038 7.753329 7.404988 18 C 5.291384 7.393424 1.381205 6.860458 6.598320 19 C 8.286460 10.449495 6.488660 1.157800 9.171289 20 C 5.678579 7.904984 2.466498 5.386240 6.910554 21 C 6.593782 8.840131 3.731545 4.830830 7.790148 22 C 7.315517 9.569835 4.876909 3.508051 8.409596 23 C 7.228605 9.448643 5.082839 2.596128 8.229104 24 C 6.403041 8.578159 4.250876 3.509153 7.398361 25 C 5.572310 7.763853 2.869471 4.832730 6.694548 26 C 3.974807 4.258986 4.436172 11.377596 4.571704 27 C 4.318645 4.307262 5.220217 11.593886 4.644899 28 C 5.384485 4.840114 6.568742 12.923473 5.462050 29 C 6.077311 5.305177 7.225935 13.985115 6.143847 30 C 5.838443 5.262102 6.684983 13.814237 6.087959 31 C 4.854506 4.757401 5.348737 12.572558 5.350186 32 H 2.099378 2.151779 6.388415 9.748276 1.080648 33 H 3.230187 2.150226 6.131375 12.296111 3.149486 34 H 3.196870 4.953871 1.989107 8.185400 4.315662 35 H 5.108320 6.105186 3.321280 10.944466 6.143888 36 H 6.963766 8.968157 3.350659 7.705478 8.270145 37 H 6.962594 9.159863 4.068347 5.637023 8.184409 38 H 8.148827 10.386777 5.836386 3.486446 9.215157 39 H 6.656724 8.724451 4.893683 3.488568 7.530290 40 H 5.151497 7.234563 2.520573 5.648859 6.243945 41 H 4.115259 4.381576 4.989546 10.819230 4.448722 42 H 7.014213 6.012410 8.301166 14.995936 6.952504 43 H 6.635123 5.943195 7.431680 14.705226 6.862554 44 H 3.262829 3.973289 4.035748 10.906614 4.128596 45 H 2.517036 4.195412 2.730825 9.136846 3.752597 46 H 5.578990 6.864229 2.969622 9.615305 6.578053 47 H 6.621085 7.852119 3.465529 10.531964 7.696646 48 H 6.030032 6.830244 4.170441 11.310856 6.892783 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337446 1.550170 0.000000 14 C 4.755681 2.547986 1.560060 0.000000 15 C 5.825997 3.914211 2.550751 1.534576 0.000000 16 C 5.433946 2.956598 2.519081 1.506594 2.483370 17 C 7.215211 4.762234 4.811526 3.914158 4.678304 18 C 6.676614 4.354638 4.269936 3.670099 4.345199 19 C 10.405566 8.932915 8.939971 8.923895 9.256515 20 C 7.401380 5.332708 5.288858 4.937119 5.476628 21 C 8.389593 6.364593 6.525114 6.143605 6.766509 22 C 9.275377 7.444733 7.595373 7.343214 7.880815 23 C 9.276453 7.635831 7.630936 7.538003 7.919807 24 C 8.393990 6.804164 6.610740 6.600946 6.860446 25 C 7.410621 5.607021 5.353585 5.237962 5.549727 26 C 3.204839 2.506217 1.524008 2.531159 3.007452 27 C 3.585776 3.567373 2.536667 3.624138 3.676926 28 C 4.216060 4.697444 3.806866 4.769542 4.686285 29 C 4.522008 5.053060 4.347782 5.121566 5.140134 30 C 4.220701 4.367319 3.843092 4.414622 4.682523 31 C 3.565552 3.090522 2.553927 3.112110 3.645306 32 H 3.131690 4.459108 5.181269 6.615919 7.564971 33 H 1.081526 2.858231 3.533785 4.812065 5.838690 34 H 4.330565 2.639203 1.931185 2.516918 3.080870 35 H 4.882063 2.764156 2.165462 1.093078 2.160176 36 H 8.138486 5.719143 5.869557 4.950120 5.679337 37 H 8.625011 6.510562 6.806972 6.303875 7.043736 38 H 10.114047 8.304098 8.555265 8.274766 8.862219 39 H 8.648748 7.269446 6.960627 7.081605 7.203247 40 H 6.857526 5.127029 4.641942 4.613470 4.772057 41 H 3.893017 3.818180 2.738816 3.875532 3.820462 42 H 5.345597 6.097972 5.430693 6.173530 6.109579 43 H 4.877133 5.043948 4.688095 5.085038 5.399745 44 H 2.739819 1.091309 2.188558 2.812829 4.236302 45 H 3.312784 1.091497 2.178736 2.764243 4.187528 46 H 5.995614 4.196727 2.768770 2.164384 1.091919 47 H 6.786048 4.711300 3.502285 2.170086 1.092080 48 H 5.787709 4.240022 2.811281 2.173023 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737537 6.609165 5.702665 0.000000 20 C 3.595657 2.535438 1.474314 4.228442 0.000000 21 C 4.715908 3.024816 2.502026 3.721409 1.400894 22 C 5.973023 4.402657 3.774264 2.455102 2.421011 23 C 6.315638 5.195996 4.264348 1.438328 2.790114 24 C 5.539661 4.938896 3.764966 2.455422 2.420930 25 C 4.155420 3.758405 2.487088 3.722705 1.400266 26 C 3.861094 6.236563 5.760360 10.324604 6.780062 27 C 4.887742 7.254499 6.588926 10.604590 7.422736 28 C 6.137822 8.539367 7.938889 11.952585 8.804188 29 C 6.574853 8.973945 8.562232 12.974745 9.576889 30 C 5.853875 8.177481 7.947012 12.754538 9.093688 31 C 4.505681 6.812021 6.585287 11.493626 7.752670 32 H 6.794382 8.027828 7.129938 8.996507 7.234728 33 H 5.689532 7.596680 7.198240 11.304665 8.074389 34 H 2.498506 4.254626 3.238594 7.131621 3.837384 35 H 2.120639 4.258128 4.328282 9.804376 5.703440 36 H 3.489109 1.079825 2.209507 6.601060 2.936013 37 H 4.817917 2.735731 2.724554 4.588809 2.160536 38 H 6.862123 5.069348 4.649798 2.672808 3.405717 39 H 6.185189 5.879161 4.636419 2.673509 3.405666 40 H 3.775447 4.026354 2.685158 4.598349 2.150295 41 H 4.926458 7.183791 6.342026 9.873604 6.990624 42 H 7.640130 10.040733 9.640466 14.000272 10.650488 43 H 6.487050 8.716768 8.629855 13.627500 9.850513 44 H 3.345109 5.071488 4.942242 9.817400 6.063230 45 H 2.569425 3.921382 3.503294 8.052720 4.427193 46 H 2.756638 4.792226 4.175568 8.556074 5.070401 47 H 2.695595 4.495239 4.396651 9.427616 5.582043 48 H 3.437609 5.711975 5.399990 10.231196 6.522168 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428474 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039695 9.088893 9.052726 7.960469 6.744980 27 C 8.742977 9.662094 9.429801 8.224164 7.130936 28 C 10.124839 11.048124 10.798528 9.574749 8.501752 29 C 10.856415 11.878740 11.758070 10.592771 9.439724 30 C 10.305043 11.424554 11.465037 10.395881 9.157481 31 C 8.941640 10.082133 10.177912 9.157456 7.889952 32 H 8.031649 8.485585 8.196431 7.411286 6.896162 33 H 9.086048 10.059241 10.123008 9.227878 8.162519 34 H 5.161032 6.046579 5.877844 4.761885 3.580789 35 H 6.797587 8.069332 8.395018 7.546214 6.170061 36 H 2.925180 4.245388 5.260728 5.278624 4.282397 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875114 3.408974 2.155312 1.084138 2.150646 40 H 3.397181 3.875420 3.392465 2.145666 1.083807 41 H 8.332240 9.136728 8.770693 7.509959 6.517919 42 H 11.935837 12.948634 12.801998 11.617413 10.484483 43 H 11.011480 12.183024 12.309378 11.289519 10.019154 44 H 7.008719 8.169537 8.490063 7.733637 6.498983 45 H 5.361574 6.453548 6.740632 6.028651 4.845865 46 H 6.427389 7.413004 7.282360 6.126766 4.895288 47 H 6.781920 7.935279 8.076611 7.110628 5.798415 48 H 7.826832 8.927741 8.917542 7.806727 6.524758 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540772 5.471685 6.257580 7.030368 7.084594 33 H 3.038472 3.522505 3.890514 3.874888 3.430495 34 H 3.200153 3.616439 5.002470 5.883954 5.639437 35 H 2.741849 4.021303 4.968892 5.020339 4.064570 36 H 7.287520 8.328391 9.606732 10.007786 9.164787 37 H 8.326318 9.168241 10.531902 11.147194 10.472151 38 H 10.062372 10.680518 12.066669 12.865771 12.364964 39 H 8.198418 8.280149 9.582966 10.695564 10.638794 40 H 5.936281 6.206557 7.557984 8.548064 8.358926 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166664 1.083613 44 H 2.743360 3.986076 4.912569 4.963870 4.030676 45 H 3.457080 4.471203 5.688123 6.112648 5.416165 46 H 3.348613 3.696538 4.803864 5.520257 5.293123 47 H 4.008418 4.732348 5.658982 5.992665 5.437903 48 H 2.668317 3.178561 3.940604 4.284076 3.914621 31 32 33 34 35 31 C 0.000000 32 H 6.387118 0.000000 33 H 2.975609 4.164453 0.000000 34 H 4.435081 4.943926 4.908540 0.000000 35 H 2.795153 7.125474 4.727481 3.521258 0.000000 36 H 7.803562 8.848297 8.522471 5.294926 5.201026 37 H 9.090469 8.495900 9.251850 5.689598 6.804115 38 H 11.009094 9.252731 10.899744 7.070255 8.938502 39 H 9.472698 7.448061 9.512826 5.041751 8.089526 40 H 7.147475 6.504944 7.574967 2.790714 5.628682 41 H 3.371744 5.127971 4.106720 3.184372 4.515697 42 H 3.388299 7.790182 4.636814 6.936789 6.027316 43 H 2.134360 7.878995 3.949427 6.557289 4.532510 44 H 2.796475 5.164340 2.700436 3.627736 2.583766 45 H 4.097985 4.600113 3.801256 2.521777 3.093855 46 H 4.290377 7.312741 6.170762 2.632668 3.062787 47 H 4.443591 8.541667 6.760769 3.904536 2.515624 48 H 3.114277 7.776418 5.645518 3.731930 2.484142 36 37 38 39 40 36 H 0.000000 37 H 2.306167 0.000000 38 H 4.709965 2.464868 0.000000 39 H 6.292956 4.959580 4.301173 0.000000 40 H 4.751906 4.297531 4.959421 2.479880 0.000000 41 H 8.260555 8.870277 10.178161 7.461169 5.546013 42 H 11.070001 12.230295 13.939945 11.681352 9.573544 43 H 9.652035 11.092718 13.090101 11.586816 9.265051 44 H 5.957965 7.006985 8.971811 8.262641 6.071618 45 H 4.827606 5.469914 7.274741 6.601310 4.537805 46 H 5.805279 6.863054 8.440549 6.354866 4.009980 47 H 5.388820 6.970716 8.869153 7.527199 5.132073 48 H 6.710819 8.106390 9.919694 8.072526 5.681609 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957012 2.529592 0.000000 44 H 4.479970 5.961040 4.502698 0.000000 45 H 4.552118 7.167962 6.064813 1.778415 0.000000 46 H 3.525015 6.483693 6.129893 4.755639 4.375142 47 H 4.897461 6.913629 6.022631 4.918737 4.847406 48 H 3.518064 5.187054 4.626122 4.443813 4.750874 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361376 0.0722600 0.0650454 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9202088317 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000080 0.000031 -0.000024 Rot= 1.000000 -0.000001 -0.000001 0.000002 Ang= -0.00 deg. B after Tr= -0.000007 0.000008 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1844. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1278 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1844. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2768 372. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000004 -0.000003412 -0.000001543 2 9 -0.000000998 -0.000001431 -0.000000342 3 9 0.000001458 0.000003401 0.000001036 4 8 0.000000504 0.000000839 0.000000184 5 7 -0.000002291 0.000000922 0.000001105 6 7 -0.000002361 0.000001559 0.000001270 7 7 -0.000003034 0.000002443 0.000002159 8 7 0.000000692 -0.000000681 -0.000000565 9 7 0.000001176 0.000001234 0.000000138 10 6 -0.000002958 0.000002619 0.000002044 11 6 -0.000003036 0.000001284 0.000001680 12 6 -0.000001525 -0.000000324 0.000000387 13 6 -0.000000159 0.000000091 -0.000000040 14 6 0.000000698 -0.000001252 -0.000000848 15 6 0.000002103 -0.000000904 -0.000001075 16 6 0.000000581 -0.000001889 -0.000000868 17 6 -0.000000033 -0.000003198 -0.000001460 18 6 0.000000478 -0.000001752 -0.000000998 19 6 0.000001158 0.000000679 0.000000003 20 6 0.000000632 -0.000001202 -0.000000664 21 6 0.000000131 -0.000001617 -0.000000852 22 6 0.000000277 -0.000001253 -0.000000634 23 6 0.000000838 0.000000109 -0.000000243 24 6 0.000001468 0.000000776 -0.000000071 25 6 0.000001126 0.000000003 -0.000000361 26 6 0.000000161 0.000000584 0.000000182 27 6 0.000000591 0.000001792 0.000000670 28 6 0.000000639 0.000002206 0.000000935 29 6 0.000000320 0.000001497 0.000000499 30 6 -0.000000398 0.000000237 0.000000284 31 6 -0.000000329 -0.000000307 0.000000157 32 1 -0.000003188 0.000003322 0.000002495 33 1 -0.000002858 0.000001017 0.000001304 34 1 0.000000578 0.000000692 0.000000182 35 1 0.000000221 -0.000001863 -0.000000925 36 1 -0.000000093 -0.000003894 -0.000001702 37 1 -0.000000508 -0.000002748 -0.000001082 38 1 -0.000000187 -0.000001687 -0.000000698 39 1 0.000001970 0.000001711 0.000000162 40 1 0.000001678 0.000000637 -0.000000253 41 1 0.000001074 0.000002403 0.000000715 42 1 0.000000342 0.000001895 0.000000715 43 1 -0.000000767 -0.000000367 0.000000044 44 1 -0.000002062 -0.000001034 0.000000115 45 1 -0.000001693 -0.000000564 0.000000273 46 1 0.000002617 -0.000000154 -0.000000915 47 1 0.000002650 -0.000001796 -0.000001625 48 1 0.000002313 -0.000000618 -0.000000971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003894 RMS 0.000001446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000357 RMS 0.000000072 Search for a local minimum. Step number 77 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 77 DE= 5.46D-12 DEPred=-1.76D-11 R=-3.10D-01 Trust test=-3.10D-01 RLast= 8.96D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00191 0.00233 0.00290 0.00335 0.00695 Eigenvalues --- 0.00870 0.01000 0.01297 0.01422 0.01643 Eigenvalues --- 0.01716 0.01817 0.01905 0.02089 0.02101 Eigenvalues --- 0.02151 0.02161 0.02194 0.02197 0.02204 Eigenvalues --- 0.02207 0.02212 0.02223 0.02234 0.02242 Eigenvalues --- 0.02268 0.02273 0.02283 0.02302 0.02458 Eigenvalues --- 0.02489 0.02618 0.03054 0.03784 0.04577 Eigenvalues --- 0.04832 0.05141 0.05416 0.05562 0.05616 Eigenvalues --- 0.05666 0.06014 0.06648 0.06850 0.07408 Eigenvalues --- 0.07910 0.08412 0.08685 0.09526 0.12643 Eigenvalues --- 0.14847 0.15586 0.15951 0.15980 0.15985 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16014 Eigenvalues --- 0.16033 0.16053 0.16228 0.17147 0.17575 Eigenvalues --- 0.18887 0.19892 0.21884 0.21977 0.22056 Eigenvalues --- 0.22773 0.22957 0.23336 0.23721 0.24105 Eigenvalues --- 0.24607 0.24670 0.24928 0.24975 0.24996 Eigenvalues --- 0.25134 0.25661 0.25950 0.26236 0.27543 Eigenvalues --- 0.29218 0.29457 0.29687 0.30781 0.31322 Eigenvalues --- 0.33254 0.34194 0.34260 0.34564 0.34612 Eigenvalues --- 0.34691 0.34905 0.34974 0.35443 0.35460 Eigenvalues --- 0.35493 0.35523 0.35548 0.35590 0.35649 Eigenvalues --- 0.35731 0.35824 0.36100 0.36289 0.37718 Eigenvalues --- 0.38640 0.39557 0.40379 0.42449 0.42560 Eigenvalues --- 0.43193 0.43738 0.45834 0.46110 0.46646 Eigenvalues --- 0.46884 0.46955 0.47212 0.47460 0.47745 Eigenvalues --- 0.48056 0.49207 0.50393 0.52111 0.52565 Eigenvalues --- 0.53279 0.53710 0.54272 0.56564 0.60066 Eigenvalues --- 0.64975 0.68243 1.30831 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-1.12485854D-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=F Rises=F RFO-DIIS coefs: 0.88803 0.11197 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005343 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 0.00000 0.00000 3.27811 R2 3.24509 -0.00000 -0.00000 0.00000 0.00000 3.24509 R3 2.55847 -0.00000 -0.00000 0.00000 0.00000 2.55847 R4 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 0.00000 -0.00000 0.00000 0.00000 2.65472 R6 1.84069 0.00000 0.00000 0.00000 0.00000 1.84069 R7 2.54744 -0.00000 -0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 -0.00000 -0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 -0.00000 0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 0.00000 -0.00000 0.00000 0.00000 2.49345 R11 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 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-0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D98 -3.13421 0.00000 0.00000 -0.00000 0.00000 -3.13421 D99 3.13807 0.00000 0.00000 -0.00000 -0.00000 3.13807 D100 0.00408 -0.00000 -0.00000 -0.00000 -0.00000 0.00408 D101 -3.11013 -0.00000 -0.00000 -0.00000 -0.00000 -3.11013 D102 0.02546 -0.00000 -0.00000 0.00000 0.00000 0.02546 D103 0.00023 -0.00000 -0.00000 -0.00000 -0.00000 0.00023 D104 3.13583 0.00000 -0.00000 0.00000 0.00000 3.13583 D105 -0.02050 0.00000 0.00000 -0.00000 -0.00000 -0.02050 D106 3.10838 0.00000 0.00000 0.00000 0.00000 3.10838 D107 -3.13041 -0.00000 0.00000 -0.00000 -0.00000 -3.13041 D108 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D109 3.14065 0.00000 0.00000 0.00000 0.00000 3.14065 D110 0.00121 0.00000 -0.00000 0.00000 -0.00000 0.00121 D111 0.00507 -0.00000 -0.00000 0.00000 0.00000 0.00507 D112 -3.13437 -0.00000 -0.00000 -0.00000 -0.00000 -3.13437 D113 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D114 -0.00006 -0.00000 0.00000 -0.00000 -0.00000 -0.00006 D115 -0.00135 -0.00000 0.00000 0.00000 0.00000 -0.00135 D116 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D117 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D118 3.14050 0.00000 -0.00000 -0.00000 -0.00000 3.14050 D119 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D120 -0.00021 -0.00000 -0.00000 -0.00000 -0.00000 -0.00021 D121 3.13044 0.00000 0.00000 0.00000 0.00000 3.13044 D122 0.00140 0.00000 -0.00000 0.00000 -0.00000 0.00140 D123 -0.01003 0.00000 0.00000 0.00000 0.00000 -0.01003 D124 -3.13907 -0.00000 -0.00000 0.00000 -0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000317 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-5.866834D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963055 7.943647 6.660936 2 9 0 -2.017625 10.800379 2.891135 3 9 0 2.343927 9.541035 -0.062676 4 8 0 1.107468 8.410666 4.434439 5 7 0 1.136151 11.165372 5.059629 6 7 0 2.178857 10.894584 5.869980 7 7 0 2.712409 12.542384 4.419268 8 7 0 -0.481842 7.355692 6.489842 9 7 0 3.710799 4.230037 12.044753 10 6 0 3.096930 11.744519 5.450724 11 6 0 1.473338 12.143689 4.199509 12 6 0 -0.086393 10.390969 5.135929 13 6 0 -0.045355 9.171863 4.179308 14 6 0 -1.329325 8.305113 4.363563 15 6 0 -1.300542 7.076319 3.444779 16 6 0 -1.461618 7.858338 5.796294 17 6 0 -2.194846 7.254266 8.033335 18 6 0 -0.875561 7.013300 7.768701 19 6 0 2.937363 4.702989 11.324605 20 6 0 0.107870 6.426482 8.697199 21 6 0 -0.142397 6.376788 10.074662 22 6 0 0.779886 5.809667 10.939794 23 6 0 1.975703 5.289846 10.430403 24 6 0 2.242076 5.342122 9.058069 25 6 0 1.310289 5.908320 8.200771 26 6 0 0.057528 9.665800 2.741240 27 6 0 1.171732 9.358328 1.961515 28 6 0 1.260269 9.850204 0.668264 29 6 0 0.278757 10.647983 0.102640 30 6 0 -0.837665 10.960982 0.871642 31 6 0 -0.925917 10.468055 2.162617 32 1 0 4.074881 11.795170 5.907722 33 1 0 0.791943 12.527171 3.452288 34 1 0 0.984174 7.984357 5.301524 35 1 0 -2.195668 8.924077 4.116270 36 1 0 -2.751500 7.048869 8.935538 37 1 0 -1.056085 6.799222 10.478824 38 1 0 0.585240 5.774269 12.005619 39 1 0 3.171143 4.938439 8.671765 40 1 0 1.505867 5.946595 7.135444 41 1 0 1.964088 8.743464 2.368308 42 1 0 0.391095 11.011758 -0.911539 43 1 0 -1.638642 11.581014 0.486658 44 1 0 -0.933316 11.037675 4.900456 45 1 0 -0.173297 10.049972 6.169145 46 1 0 -0.411219 6.478185 3.653652 47 1 0 -2.187155 6.460172 3.608847 48 1 0 -1.280118 7.382862 2.396569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823500 0.000000 3 F 8.713360 5.416095 0.000000 4 O 4.663105 4.225958 4.799022 0.000000 5 N 5.454098 3.844722 5.507740 2.824905 0.000000 6 N 5.981044 5.147120 6.087343 3.062434 1.348047 7 N 7.640965 5.267162 5.406635 4.432512 2.188793 8 N 2.555657 5.212983 7.462987 2.804203 4.379164 9 N 9.344341 12.640133 13.291534 9.064870 10.174460 10 C 7.254975 5.796686 5.984976 4.013150 2.081591 11 C 6.586392 3.962720 5.069315 3.758260 1.345588 12 C 4.073109 2.989377 5.801236 2.416401 1.449184 13 C 4.022432 2.863792 4.882559 1.404818 2.478910 14 C 2.842121 2.977944 5.883185 2.440108 3.839813 15 C 3.722885 3.832669 5.626652 2.925478 5.026486 16 C 1.734703 4.171893 7.186178 2.959715 4.269373 17 C 1.717227 6.248883 9.559035 5.019421 5.935926 18 C 2.539747 6.279882 8.836572 4.123388 5.350304 19 C 8.189420 11.526209 12.386647 8.035532 9.179144 20 C 3.984813 7.573578 9.562207 4.807006 6.061877 21 C 4.697306 8.642204 10.906873 6.124617 7.050941 22 C 6.072240 9.874927 11.722784 7.013711 7.961585 23 C 6.755950 10.156436 11.327528 6.815051 8.004490 24 C 6.293454 9.271931 10.041376 5.664031 7.149884 25 C 4.977460 7.949811 9.085680 4.526381 6.126475 26 C 5.239632 2.369810 3.620101 2.354710 2.964299 27 C 6.417347 3.621561 2.346224 2.649066 3.586779 28 C 7.575192 4.072908 1.343195 4.034810 4.585755 29 C 7.799617 3.615565 2.348954 4.945386 5.057129 30 C 6.865677 2.344451 3.607177 4.793869 4.634324 31 C 5.545939 1.353885 4.062410 3.678136 3.623680 32 H 8.058170 6.870811 6.612335 4.736135 3.122826 33 H 6.738258 3.345202 4.866275 4.243795 2.134601 34 H 4.174958 4.769775 5.748636 0.974052 3.193817 35 H 2.832922 2.247925 6.200979 3.357905 4.124845 36 H 2.453405 7.151727 10.636828 6.083256 6.861639 37 H 4.418429 8.631735 11.410558 6.619086 7.296358 38 H 6.772166 10.728956 12.764217 8.034057 8.809896 39 H 7.120610 9.731461 9.907504 5.854062 7.480870 40 H 4.917788 7.347678 8.089207 3.677743 5.628617 41 H 6.583547 4.512016 2.586519 2.261294 3.714071 42 H 8.832101 4.506323 2.587885 5.988185 6.019431 43 H 7.287402 2.556273 4.508229 5.759966 5.365100 44 H 4.097822 2.295519 6.132938 3.359040 2.079503 45 H 3.530044 3.835362 6.740253 2.708668 2.046899 46 H 4.207517 4.673685 5.548240 2.578860 5.132333 47 H 3.481087 4.402414 6.595642 3.916704 5.940374 48 H 4.618612 3.530996 4.882550 3.303008 5.218968 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470716 6.433684 0.000000 9 N 9.213624 11.324307 7.629220 0.000000 10 C 1.319479 1.359539 5.757533 10.016261 0.000000 11 C 2.201929 1.320056 5.656260 11.365737 2.088283 12 C 2.433888 3.602149 3.346994 10.005379 3.473433 13 C 3.282263 4.361565 2.971122 10.019759 4.255468 14 C 4.613241 5.856038 2.478042 10.050362 5.709919 15 C 5.706747 6.850640 3.165553 10.352508 6.719648 16 C 4.741020 6.423316 1.301393 8.886040 6.000181 17 C 6.087799 8.068880 2.308038 7.753327 7.405075 18 C 5.291405 7.393443 1.381205 6.860457 6.598343 19 C 8.286381 10.449421 6.488662 1.157800 9.171209 20 C 5.678564 7.904972 2.466499 5.386241 6.910543 21 C 6.593789 8.840134 3.731542 4.830830 7.790159 22 C 7.315498 9.569816 4.876907 3.508051 8.409580 23 C 7.228541 9.448586 5.082840 2.596128 8.229043 24 C 6.402948 8.578080 4.250881 3.509154 7.398270 25 C 5.572237 7.763795 2.869477 4.832730 6.694480 26 C 3.974790 4.258980 4.436163 11.377578 4.571689 27 C 4.318620 4.307256 5.220211 11.593875 4.644877 28 C 5.384457 4.840101 6.568737 12.923462 5.462021 29 C 6.077286 5.305158 7.225929 13.985100 6.143818 30 C 5.838424 5.262082 6.684975 13.814216 6.087936 31 C 4.854491 4.757387 5.348727 12.572535 5.350169 32 H 2.099378 2.151779 6.388393 9.748177 1.080648 33 H 3.230186 2.150226 6.131350 12.296041 3.149486 34 H 3.196847 4.953866 1.989101 8.185386 4.315648 35 H 5.108313 6.105176 3.321276 10.944460 6.143880 36 H 6.963877 8.968261 3.350659 7.705475 8.270259 37 H 6.962635 9.159895 4.068341 5.637023 8.184454 38 H 8.148822 10.386768 5.836382 3.486445 9.215157 39 H 6.656598 8.724342 4.893689 3.488569 7.530162 40 H 5.151399 7.234486 2.520584 5.648860 6.243852 41 H 4.115233 4.381577 4.989542 10.819224 4.448702 42 H 7.014187 6.012389 8.301161 14.995922 6.952473 43 H 6.635106 5.943173 7.431672 14.705201 6.862531 44 H 3.262831 3.973286 4.035713 10.906545 4.128596 45 H 2.517041 4.195413 2.730786 9.136773 3.752600 46 H 5.578994 6.864236 2.969676 9.615393 6.578059 47 H 6.621087 7.852122 3.465571 10.532041 7.696648 48 H 6.030031 6.830245 4.170475 11.310925 6.892784 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337452 1.550170 0.000000 14 C 4.755681 2.547985 1.560059 0.000000 15 C 5.826000 3.914212 2.550752 1.534577 0.000000 16 C 5.433960 2.956610 2.519085 1.506594 2.483369 17 C 7.215279 4.762294 4.811550 3.914158 4.678278 18 C 6.676627 4.354643 4.269938 3.670102 4.345213 19 C 10.405497 8.932857 8.939950 8.923902 9.256576 20 C 7.401363 5.332686 5.288850 4.937123 5.476662 21 C 8.389587 6.364579 6.525110 6.143605 6.766534 22 C 9.275351 7.444703 7.595364 7.343217 7.880852 23 C 9.276398 7.635781 7.630918 7.538010 7.919862 24 C 8.393919 6.804103 6.610716 6.600956 6.860511 25 C 7.410567 5.606971 5.353564 5.237972 5.549786 26 C 3.204840 2.506216 1.524008 2.531159 3.007447 27 C 3.585780 3.567371 2.536667 3.624139 3.676925 28 C 4.216060 4.697441 3.806866 4.769542 4.686280 29 C 4.522002 5.053058 4.347782 5.121566 5.140123 30 C 4.220691 4.367318 3.843092 4.414621 4.682509 31 C 3.565544 3.090523 2.553928 3.112109 3.645292 32 H 3.131690 4.459108 5.181264 6.615918 7.564973 33 H 1.081526 2.858230 3.533796 4.812065 5.838693 34 H 4.330562 2.639189 1.931184 2.516929 3.080903 35 H 4.882053 2.764149 2.165460 1.093078 2.160176 36 H 8.138576 5.719218 5.869586 4.950119 5.679301 37 H 8.625028 6.510567 6.806975 6.303871 7.043745 38 H 10.114029 8.304074 8.555258 8.274766 8.862251 39 H 8.648656 7.269371 6.960597 7.081618 7.203324 40 H 6.857459 5.126969 4.641916 4.613485 4.772129 41 H 3.893028 3.818177 2.738815 3.875534 3.820468 42 H 5.345590 6.097971 5.430693 6.173530 6.109568 43 H 4.877119 5.043948 4.688095 5.085037 5.399728 44 H 2.739813 1.091309 2.188557 2.812823 4.236295 45 H 3.312782 1.091497 2.178736 2.764246 4.187536 46 H 5.995620 4.196729 2.768768 2.164384 1.091919 47 H 6.786049 4.711301 3.502286 2.170087 1.092080 48 H 5.787710 4.240022 2.811285 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737537 6.609164 5.702665 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715906 3.024819 2.502026 3.721409 1.400894 22 C 5.973021 4.402658 3.774264 2.455102 2.421011 23 C 6.315639 5.195995 4.264347 1.438328 2.790114 24 C 5.539664 4.938892 3.764966 2.455422 2.420930 25 C 4.155424 3.758401 2.487088 3.722705 1.400266 26 C 3.861098 6.236582 5.760362 10.324587 6.780057 27 C 4.887743 7.254510 6.588928 10.604579 7.422734 28 C 6.137824 8.539378 7.938891 11.952576 8.804186 29 C 6.574855 8.973960 8.562235 12.974731 9.576885 30 C 5.853880 8.177501 7.947015 12.754519 9.093683 31 C 4.505686 6.812044 6.585290 11.493605 7.752664 32 H 6.794401 8.027921 7.129965 8.996422 7.234720 33 H 5.689542 7.596737 7.198247 11.304602 8.074370 34 H 2.498514 4.254643 3.238599 7.131608 3.837381 35 H 2.120639 4.258129 4.328279 9.804371 5.703436 36 H 3.489110 1.079825 2.209507 6.601057 2.936012 37 H 4.817912 2.735738 2.724553 4.588809 2.160536 38 H 6.862120 5.069350 4.649797 2.672808 3.405717 39 H 6.185193 5.879157 4.636419 2.673509 3.405666 40 H 3.775454 4.026350 2.685158 4.598349 2.150295 41 H 4.926458 7.183799 6.342027 9.873599 6.990623 42 H 7.640132 10.040747 9.640469 14.000260 10.650485 43 H 6.487055 8.716791 8.629858 13.627478 9.850507 44 H 3.345118 5.071546 4.942242 9.817337 6.063203 45 H 2.569444 3.921458 3.503302 8.052652 4.427165 46 H 2.756641 4.792207 4.175594 8.556158 5.070453 47 H 2.695589 4.495191 4.396660 9.427688 5.582079 48 H 3.437608 5.711951 5.400004 10.231261 6.522202 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428474 1.398923 0.000000 25 C 2.416862 2.791649 2.407601 1.387000 0.000000 26 C 8.039692 9.088886 9.052712 7.960451 6.744965 27 C 8.742978 9.662093 9.429792 8.224150 7.130924 28 C 10.124841 11.048123 10.798521 9.574737 8.501742 29 C 10.856413 11.878735 11.758059 10.592757 9.439714 30 C 10.305038 11.424543 11.465022 10.395864 9.157468 31 C 8.941634 10.082122 10.177894 9.157436 7.889937 32 H 8.031668 8.485575 8.196367 7.411187 6.896089 33 H 9.086035 10.059212 10.122956 9.227817 8.162473 34 H 5.161035 6.046577 5.877832 4.761865 3.580770 35 H 6.797575 8.069321 8.395013 7.546215 6.170063 36 H 2.925186 4.245391 5.260725 5.278617 4.282390 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875633 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332245 9.136731 8.770688 7.509947 6.517907 42 H 11.935835 12.948629 12.801988 11.617401 10.484474 43 H 11.011473 12.183012 12.309360 11.289501 10.019141 44 H 7.008697 8.169500 8.490008 7.733576 6.498933 45 H 5.361557 6.453513 6.740572 6.028579 4.845803 46 H 6.427434 7.413063 7.282437 6.126854 4.895368 47 H 6.781943 7.935318 8.076675 7.110707 5.798485 48 H 7.826857 8.927779 8.917599 7.806796 6.524818 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540753 5.471656 6.257543 7.030332 7.084566 33 H 3.038486 3.522529 3.890536 3.874900 3.430496 34 H 3.200153 3.616440 5.002470 5.883954 5.639437 35 H 2.741852 4.021309 4.968899 5.020345 4.064574 36 H 7.287544 8.328406 9.606746 10.007806 9.164813 37 H 8.326321 9.168247 10.531908 11.147196 10.472149 38 H 10.062366 10.680519 12.066670 12.865766 12.364954 39 H 8.198394 8.280129 9.582948 10.695546 10.638772 40 H 5.936262 6.206538 7.557969 8.548051 8.358913 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874755 3.381178 2.166664 1.083613 44 H 2.743360 3.986076 4.912570 4.963872 4.030679 45 H 3.457080 4.471199 5.688119 6.112647 5.416166 46 H 3.348599 3.696524 4.803845 5.520233 5.293100 47 H 4.008416 4.732350 5.658982 5.992660 5.437895 48 H 2.668314 3.178570 3.940607 4.284066 3.914602 31 32 33 34 35 31 C 0.000000 32 H 6.387099 0.000000 33 H 2.975609 4.164453 0.000000 34 H 4.435081 4.943910 4.908542 0.000000 35 H 2.795156 7.125466 4.727470 3.521263 0.000000 36 H 7.803592 8.848419 8.522547 5.294946 5.201028 37 H 9.090467 8.495957 9.251855 5.689608 6.804098 38 H 11.009083 9.252740 10.899719 7.070256 8.938488 39 H 9.472675 7.447915 9.512749 5.041723 8.089530 40 H 7.147460 6.504842 7.574913 2.790681 5.628692 41 H 3.371744 5.127943 4.106748 3.184373 4.515702 42 H 3.388299 7.790143 4.636825 6.936790 6.027323 43 H 2.134360 7.878968 3.949420 6.557289 4.532514 44 H 2.796477 5.164341 2.700426 3.627723 2.583753 45 H 4.097987 4.600117 3.801252 2.521759 3.093852 46 H 4.290357 7.312746 6.170768 2.632709 3.062786 47 H 4.443583 8.541670 6.760770 3.904564 2.515627 48 H 3.114259 7.776418 5.645520 3.731967 2.484139 36 37 38 39 40 36 H 0.000000 37 H 2.306185 0.000000 38 H 4.709972 2.464869 0.000000 39 H 6.292947 4.959580 4.301173 0.000000 40 H 4.751896 4.297531 4.959421 2.479880 0.000000 41 H 8.260564 8.870287 10.178168 7.461150 5.545991 42 H 11.070019 12.230297 13.939941 11.681335 9.573533 43 H 9.652065 11.092714 13.090088 11.586795 9.265040 44 H 5.958041 7.006979 8.971778 8.262568 6.071564 45 H 4.827699 5.469920 7.274713 6.601223 4.537734 46 H 5.805248 6.863082 8.440603 6.354966 4.010072 47 H 5.388755 6.970715 8.869184 7.527295 5.132159 48 H 6.710784 8.106397 9.919726 8.072609 5.681682 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479970 5.961042 4.502701 0.000000 45 H 4.552113 7.167960 6.064815 1.778415 0.000000 46 H 3.525008 6.483669 6.129868 4.755634 4.375153 47 H 4.897467 6.913624 6.022620 4.918730 4.847413 48 H 3.518084 5.187043 4.626097 4.443802 4.750879 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775862 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361367 0.0722605 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9200283388 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000086 -0.000028 0.000020 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 1106 588. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2200 1154. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000013 -0.000003471 -0.000001570 2 9 -0.000001015 -0.000001387 -0.000000304 3 9 0.000001360 0.000003445 0.000001083 4 8 0.000000448 0.000000828 0.000000431 5 7 -0.000002363 0.000000814 0.000000993 6 7 -0.000002332 0.000001794 0.000001371 7 7 -0.000003246 0.000002389 0.000002131 8 7 0.000000679 -0.000001178 -0.000000638 9 7 0.000001144 0.000001209 0.000000067 10 6 -0.000002723 0.000002468 0.000002185 11 6 -0.000003028 0.000001399 0.000001637 12 6 -0.000001516 -0.000000466 0.000000349 13 6 -0.000000085 0.000000246 0.000000141 14 6 0.000000783 -0.000001323 -0.000000774 15 6 0.000002231 -0.000000885 -0.000001049 16 6 0.000000510 -0.000001555 -0.000000765 17 6 0.000000103 -0.000002922 -0.000001230 18 6 0.000000478 -0.000001769 -0.000001233 19 6 0.000001216 0.000000693 0.000000140 20 6 0.000000574 -0.000001177 -0.000000663 21 6 0.000000075 -0.000001673 -0.000000860 22 6 0.000000182 -0.000001189 -0.000000616 23 6 0.000000875 0.000000078 -0.000000255 24 6 0.000001376 0.000000803 -0.000000240 25 6 0.000001263 0.000000035 -0.000000360 26 6 0.000000093 0.000000516 0.000000086 27 6 0.000000681 0.000001766 0.000000629 28 6 0.000000722 0.000002182 0.000000849 29 6 0.000000285 0.000001536 0.000000500 30 6 -0.000000345 0.000000217 0.000000268 31 6 -0.000000393 -0.000000293 0.000000083 32 1 -0.000003151 0.000003344 0.000002507 33 1 -0.000002807 0.000001012 0.000001294 34 1 0.000000516 0.000000716 -0.000000014 35 1 0.000000151 -0.000001940 -0.000000971 36 1 -0.000000068 -0.000003875 -0.000001665 37 1 -0.000000522 -0.000002700 -0.000001067 38 1 -0.000000187 -0.000001674 -0.000000660 39 1 0.000001996 0.000001670 0.000000144 40 1 0.000001670 0.000000615 -0.000000243 41 1 0.000001048 0.000002433 0.000000728 42 1 0.000000348 0.000001878 0.000000734 43 1 -0.000000784 -0.000000381 0.000000052 44 1 -0.000002058 -0.000000996 0.000000087 45 1 -0.000001773 -0.000000658 0.000000235 46 1 0.000002603 -0.000000141 -0.000000914 47 1 0.000002636 -0.000001797 -0.000001625 48 1 0.000002333 -0.000000631 -0.000001010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003875 RMS 0.000001443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000232 RMS 0.000000060 Search for a local minimum. Step number 78 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 78 DE= -2.05D-11 DEPred=-5.87D-11 R= 3.49D-01 Trust test= 3.49D-01 RLast= 2.25D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00149 0.00274 0.00295 0.00351 0.00682 Eigenvalues --- 0.00851 0.01006 0.01297 0.01405 0.01640 Eigenvalues --- 0.01706 0.01816 0.01906 0.02095 0.02102 Eigenvalues --- 0.02151 0.02161 0.02193 0.02198 0.02203 Eigenvalues --- 0.02210 0.02216 0.02223 0.02234 0.02241 Eigenvalues --- 0.02267 0.02274 0.02289 0.02301 0.02459 Eigenvalues --- 0.02490 0.02609 0.03014 0.03735 0.04577 Eigenvalues --- 0.04858 0.05173 0.05408 0.05564 0.05595 Eigenvalues --- 0.05665 0.06000 0.06667 0.06891 0.07351 Eigenvalues --- 0.07919 0.08459 0.08696 0.09498 0.12688 Eigenvalues --- 0.15025 0.15551 0.15949 0.15956 0.15985 Eigenvalues --- 0.16001 0.16004 0.16004 0.16009 0.16013 Eigenvalues --- 0.16031 0.16048 0.16215 0.17168 0.17649 Eigenvalues --- 0.18883 0.19776 0.21816 0.22030 0.22062 Eigenvalues --- 0.22920 0.22953 0.23408 0.23702 0.24128 Eigenvalues --- 0.24617 0.24690 0.24927 0.24945 0.24991 Eigenvalues --- 0.25167 0.25558 0.25955 0.26103 0.27811 Eigenvalues --- 0.29208 0.29549 0.29653 0.30774 0.31409 Eigenvalues --- 0.33260 0.34273 0.34414 0.34591 0.34626 Eigenvalues --- 0.34704 0.34904 0.34980 0.35438 0.35466 Eigenvalues --- 0.35493 0.35528 0.35549 0.35590 0.35652 Eigenvalues --- 0.35734 0.35826 0.36100 0.36361 0.37870 Eigenvalues --- 0.38706 0.39519 0.40372 0.42463 0.42564 Eigenvalues --- 0.43240 0.43840 0.45836 0.46085 0.46693 Eigenvalues --- 0.46875 0.46956 0.47131 0.47510 0.47730 Eigenvalues --- 0.48057 0.49336 0.50445 0.52023 0.52556 Eigenvalues --- 0.53377 0.53786 0.54217 0.56452 0.60124 Eigenvalues --- 0.65044 0.68466 1.30896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-4.51925286D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.79688 0.20312 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001629 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 -0.00000 0.00000 -0.00000 3.27811 R2 3.24509 0.00000 -0.00000 0.00000 0.00000 3.24509 R3 2.55847 0.00000 -0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 0.00000 -0.00000 0.00000 0.00000 2.53827 R5 2.65472 -0.00000 -0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 -0.00000 -0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 0.00000 0.00000 0.00000 0.00000 2.54744 R8 2.54279 -0.00000 0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 -0.00000 -0.00000 0.00000 -0.00000 2.49345 R11 2.56916 0.00000 0.00000 -0.00000 0.00000 2.56916 R12 2.49454 0.00000 -0.00000 0.00000 0.00000 2.49454 R13 2.45928 -0.00000 0.00000 -0.00000 0.00000 2.45928 R14 2.61010 -0.00000 -0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 -0.00000 -0.00000 -0.00000 -0.00000 2.18792 R16 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R17 2.04379 0.00000 0.00000 0.00000 0.00000 2.04379 R18 2.92940 -0.00000 -0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 0.00000 0.00000 -0.00000 0.00000 2.06227 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.94809 -0.00000 0.00000 -0.00000 -0.00000 2.94809 R22 2.87996 0.00000 0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 -0.00000 -0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 -0.00000 -0.00000 0.00000 -0.00000 2.84705 R25 2.06562 0.00000 -0.00000 0.00000 0.00000 2.06562 R26 2.06343 -0.00000 -0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 0.00000 -0.00000 0.00000 0.00000 2.06373 R28 2.06416 0.00000 0.00000 -0.00000 0.00000 2.06416 R29 2.58320 0.00000 0.00000 0.00000 0.00000 2.58320 R30 2.04057 0.00000 -0.00000 0.00000 0.00000 2.04057 R31 2.78605 -0.00000 0.00000 -0.00000 -0.00000 2.78605 R32 2.71805 0.00000 -0.00000 0.00000 0.00000 2.71805 R33 2.64731 -0.00000 0.00000 -0.00000 -0.00000 2.64731 R34 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R35 2.61895 0.00000 -0.00000 0.00000 -0.00000 2.61895 R36 2.04983 0.00000 -0.00000 0.00000 0.00000 2.04983 R37 2.64540 0.00000 0.00000 0.00000 0.00000 2.64540 R38 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R39 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R40 2.62105 -0.00000 -0.00000 -0.00000 -0.00000 2.62105 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63477 -0.00000 0.00000 -0.00000 -0.00000 2.63477 R44 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R45 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R46 2.04525 -0.00000 -0.00000 -0.00000 -0.00000 2.04525 R47 2.61831 0.00000 0.00000 0.00000 0.00000 2.61831 R48 2.62919 0.00000 -0.00000 0.00000 0.00000 2.62919 R49 2.04712 0.00000 -0.00000 0.00000 -0.00000 2.04712 R50 2.61669 -0.00000 -0.00000 -0.00000 -0.00000 2.61669 R51 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 A1 1.56220 -0.00000 0.00000 -0.00000 -0.00000 1.56220 A2 1.87019 -0.00000 0.00000 -0.00000 0.00000 1.87019 A3 1.91396 -0.00000 -0.00000 -0.00000 -0.00000 1.91396 A4 2.11010 0.00000 -0.00000 0.00000 0.00000 2.11010 A5 2.25696 0.00000 0.00000 -0.00000 -0.00000 2.25696 A6 1.79034 0.00000 0.00000 0.00000 0.00000 1.79034 A7 1.78701 0.00000 0.00000 0.00000 0.00000 1.78701 A8 1.95474 -0.00000 -0.00000 -0.00000 -0.00000 1.95473 A9 2.00678 -0.00000 -0.00000 -0.00000 -0.00000 2.00678 A10 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A11 2.15231 0.00000 0.00000 0.00000 0.00000 2.15231 A12 1.92665 -0.00000 -0.00000 -0.00000 -0.00000 1.92665 A13 2.14307 0.00000 0.00000 0.00000 0.00000 2.14307 A14 2.21343 -0.00000 -0.00000 -0.00000 -0.00000 2.21343 A15 1.94488 0.00000 -0.00000 0.00000 0.00000 1.94488 A16 1.90357 -0.00000 0.00000 -0.00000 -0.00000 1.90357 A17 1.85871 -0.00000 -0.00000 0.00000 0.00000 1.85871 A18 1.93203 -0.00000 0.00000 -0.00000 -0.00000 1.93203 A19 1.91832 0.00000 -0.00000 0.00000 0.00000 1.91832 A20 1.90455 0.00000 -0.00000 0.00000 0.00000 1.90455 A21 1.91323 0.00000 -0.00000 0.00000 0.00000 1.91323 A22 1.93146 -0.00000 -0.00000 -0.00000 -0.00000 1.93146 A23 1.86668 0.00000 0.00000 0.00000 0.00000 1.86668 A24 1.92012 -0.00000 0.00000 -0.00000 -0.00000 1.92012 A25 1.90626 -0.00000 0.00000 0.00000 0.00000 1.90626 A26 1.92525 0.00000 -0.00000 -0.00000 -0.00000 1.92525 A27 1.93770 0.00000 -0.00000 0.00000 -0.00000 1.93770 A28 1.92767 -0.00000 -0.00000 -0.00000 -0.00000 1.92767 A29 1.88702 -0.00000 0.00000 0.00000 0.00000 1.88702 A30 1.91087 -0.00000 0.00000 -0.00000 0.00000 1.91087 A31 1.91011 -0.00000 0.00000 0.00000 0.00000 1.91011 A32 1.88964 0.00000 0.00000 0.00000 0.00000 1.88964 A33 1.91705 -0.00000 0.00000 -0.00000 0.00000 1.91705 A34 1.92474 -0.00000 -0.00000 -0.00000 -0.00000 1.92474 A35 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A36 1.90015 0.00000 -0.00000 -0.00000 -0.00000 1.90015 A37 1.89871 -0.00000 -0.00000 -0.00000 -0.00000 1.89871 A38 1.89408 -0.00000 0.00000 -0.00000 0.00000 1.89408 A39 1.98777 0.00000 0.00000 0.00000 0.00000 1.98777 A40 2.13580 0.00000 0.00000 0.00000 0.00000 2.13580 A41 2.15943 -0.00000 -0.00000 -0.00000 -0.00000 2.15943 A42 1.92602 -0.00000 -0.00000 -0.00000 -0.00000 1.92602 A43 2.11003 0.00000 -0.00000 0.00000 0.00000 2.11004 A44 2.24687 -0.00000 0.00000 -0.00000 0.00000 2.24687 A45 1.99397 0.00000 0.00000 0.00000 0.00000 1.99397 A46 2.08477 -0.00000 -0.00000 -0.00000 -0.00000 2.08477 A47 2.20435 -0.00000 0.00000 -0.00000 -0.00000 2.20435 A48 2.11087 -0.00000 0.00000 -0.00000 0.00000 2.11087 A49 2.09072 -0.00000 -0.00000 -0.00000 -0.00000 2.09072 A50 2.08159 0.00000 0.00000 0.00000 0.00000 2.08159 A51 2.10532 -0.00000 -0.00000 -0.00000 -0.00000 2.10532 A52 2.09789 0.00000 0.00000 0.00000 0.00000 2.09789 A53 2.07982 0.00000 -0.00000 0.00000 0.00000 2.07982 A54 2.08665 -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 0.000075 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-9.361988D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963046 7.943673 6.660947 2 9 0 -2.017631 10.800370 2.891124 3 9 0 2.343931 9.541030 -0.062674 4 8 0 1.107470 8.410680 4.434447 5 7 0 1.136142 11.165384 5.059629 6 7 0 2.178839 10.894604 5.869994 7 7 0 2.712405 12.542393 4.419274 8 7 0 -0.481839 7.355694 6.489843 9 7 0 3.710791 4.229997 12.044738 10 6 0 3.096917 11.744536 5.450741 11 6 0 1.473337 12.143696 4.199506 12 6 0 -0.086402 10.390981 5.135923 13 6 0 -0.045355 9.171871 4.179309 14 6 0 -1.329322 8.305114 4.363565 15 6 0 -1.300529 7.076315 3.444789 16 6 0 -1.461613 7.858348 5.796298 17 6 0 -2.194837 7.254293 8.033345 18 6 0 -0.875556 7.013311 7.768705 19 6 0 2.937358 4.702959 11.324594 20 6 0 0.107873 6.426484 8.697200 21 6 0 -0.142390 6.376790 10.074663 22 6 0 0.779890 5.809659 10.939791 23 6 0 1.975701 5.289828 10.430395 24 6 0 2.242071 5.342103 9.058061 25 6 0 1.310286 5.908311 8.200767 26 6 0 0.057528 9.665800 2.741238 27 6 0 1.171734 9.358329 1.961516 28 6 0 1.260271 9.850198 0.668263 29 6 0 0.278756 10.647968 0.102632 30 6 0 -0.837669 10.960966 0.871631 31 6 0 -0.925920 10.468047 2.162609 32 1 0 4.074863 11.795192 5.907748 33 1 0 0.791949 12.527171 3.452275 34 1 0 0.984173 7.984369 5.301530 35 1 0 -2.195667 8.924072 4.116266 36 1 0 -2.751488 7.048904 8.935552 37 1 0 -1.056073 6.799232 10.478829 38 1 0 0.585247 5.774260 12.005617 39 1 0 3.171132 4.938412 8.671753 40 1 0 1.505860 5.946585 7.135439 41 1 0 1.964094 8.743471 2.368315 42 1 0 0.391094 11.011738 -0.911549 43 1 0 -1.638648 11.580992 0.486642 44 1 0 -0.933323 11.037686 4.900438 45 1 0 -0.173316 10.049989 6.169139 46 1 0 -0.411203 6.478187 3.653669 47 1 0 -2.187139 6.460164 3.608858 48 1 0 -1.280104 7.382851 2.396577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823494 0.000000 3 F 8.713359 5.416095 0.000000 4 O 4.663099 4.225958 4.799023 0.000000 5 N 5.454079 3.844728 5.507747 2.824902 0.000000 6 N 5.981018 5.147126 6.087361 3.062435 1.348047 7 N 7.640946 5.267175 5.406645 4.432505 2.188793 8 N 2.555657 5.212987 7.462985 2.804203 4.379168 9 N 9.344340 12.640145 13.291531 9.064872 10.174485 10 C 7.254950 5.796696 5.984996 4.013148 2.081592 11 C 6.586377 3.962732 5.069318 3.758253 1.345588 12 C 4.073093 2.989376 5.801237 2.416401 1.449184 13 C 4.022426 2.863791 4.882559 1.404818 2.478910 14 C 2.842122 2.977945 5.883185 2.440107 3.839812 15 C 3.722894 3.832671 5.626651 2.925476 5.026486 16 C 1.734703 4.171893 7.186177 2.959713 4.269368 17 C 1.717227 6.248881 9.559033 5.019415 5.935911 18 C 2.539747 6.279885 8.836569 4.123385 5.350302 19 C 8.189419 11.526220 12.386644 8.035534 9.179166 20 C 3.984812 7.573584 9.562204 4.807004 6.061884 21 C 4.697306 8.642212 10.906869 6.124614 7.050946 22 C 6.072239 9.874936 11.722781 7.013709 7.961596 23 C 6.755950 10.156446 11.327524 6.815052 8.004508 24 C 6.293454 9.271939 10.041373 5.664034 7.149905 25 C 4.977460 7.949816 9.085677 4.526383 6.126491 26 C 5.239628 2.369810 3.620100 2.354711 2.964304 27 C 6.417344 3.621561 2.346224 2.649067 3.586784 28 C 7.575190 4.072908 1.343195 4.034811 4.585763 29 C 7.799615 3.615565 2.348954 4.945387 5.057139 30 C 6.865673 2.344451 3.607177 4.793869 4.634333 31 C 5.545934 1.353885 4.062410 3.678136 3.623687 32 H 8.058143 6.870820 6.612361 4.736134 3.122827 33 H 6.738250 3.345216 4.866267 4.243786 2.134601 34 H 4.174949 4.769774 5.748636 0.974052 3.193817 35 H 2.832922 2.247925 6.200979 3.357905 4.124847 36 H 2.453405 7.151724 10.636825 6.083250 6.861622 37 H 4.418429 8.631742 11.410555 6.619081 7.296357 38 H 6.772166 10.728967 12.764214 8.034055 8.809906 39 H 7.120609 9.731469 9.907500 5.854067 7.480896 40 H 4.917786 7.347682 8.089204 3.677748 5.628635 41 H 6.583545 4.512016 2.586519 2.261295 3.714074 42 H 8.832098 4.506323 2.587884 5.988186 6.019441 43 H 7.287397 2.556273 4.508229 5.759966 5.365110 44 H 4.097813 2.295514 6.132932 3.359039 2.079503 45 H 3.530019 3.835356 6.740257 2.708672 2.046900 46 H 4.207525 4.673687 5.548241 2.578858 5.132331 47 H 3.481103 4.402416 6.595641 3.916702 5.940373 48 H 4.618621 3.531000 4.882548 3.303006 5.218970 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470717 6.433685 0.000000 9 N 9.213649 11.324327 7.629219 0.000000 10 C 1.319479 1.359539 5.757531 10.016283 0.000000 11 C 2.201929 1.320056 5.656264 11.365759 2.088283 12 C 2.433889 3.602149 3.347004 10.005405 3.473434 13 C 3.282266 4.361565 2.971125 10.019767 4.255470 14 C 4.613239 5.856038 2.478041 10.050360 5.709918 15 C 5.706746 6.850640 3.165543 10.352486 6.719647 16 C 4.741010 6.423309 1.301393 8.886039 6.000172 17 C 6.087775 8.068862 2.308038 7.753327 7.405051 18 C 5.291396 7.393436 1.381205 6.860457 6.598332 19 C 8.286403 10.449438 6.488661 1.157800 9.171227 20 C 5.678565 7.904972 2.466499 5.386240 6.910540 21 C 6.593784 8.840132 3.731542 4.830830 7.790152 22 C 7.315502 9.569820 4.876907 3.508051 8.409581 23 C 7.228558 9.448598 5.082840 2.596128 8.229055 24 C 6.402971 8.578096 4.250879 3.509153 7.398288 25 C 5.572253 7.763805 2.869475 4.832730 6.694492 26 C 3.974800 4.258986 4.436164 11.377583 4.571699 27 C 4.318634 4.307262 5.220211 11.593876 4.644890 28 C 5.384473 4.840113 6.568736 12.923463 5.462040 29 C 6.077303 5.305176 7.225929 13.985103 6.143839 30 C 5.838437 5.262101 6.684977 13.814222 6.087955 31 C 4.854501 4.757401 5.348730 12.572543 5.350183 32 H 2.099379 2.151779 6.388389 9.748198 1.080648 33 H 3.230186 2.150226 6.131357 12.296063 3.149486 34 H 3.196849 4.953861 1.989098 8.185390 4.315647 35 H 5.108313 6.105181 3.321277 10.944462 6.143882 36 H 6.963849 8.968239 3.350659 7.705474 8.270230 37 H 6.962622 9.159887 4.068342 5.637024 8.184438 38 H 8.148824 10.386771 5.836383 3.486446 9.215155 39 H 6.656630 8.724364 4.893688 3.488568 7.530189 40 H 5.151421 7.234499 2.520581 5.648859 6.243869 41 H 4.115245 4.381576 4.989540 10.819222 4.448711 42 H 7.014205 6.012409 8.301161 14.995925 6.952496 43 H 6.635120 5.943194 7.431674 14.705210 6.862551 44 H 3.262831 3.973286 4.035729 10.906578 4.128596 45 H 2.517041 4.195413 2.730799 9.136807 3.752600 46 H 5.578992 6.864231 2.969662 9.615365 6.578055 47 H 6.621084 7.852122 3.465558 10.532012 7.696647 48 H 6.030034 6.830249 4.170466 11.310903 6.892788 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337451 1.550170 0.000000 14 C 4.755683 2.547985 1.560059 0.000000 15 C 5.826000 3.914211 2.550751 1.534577 0.000000 16 C 5.433956 2.956608 2.519084 1.506594 2.483369 17 C 7.215267 4.762286 4.811546 3.914158 4.678281 18 C 6.676625 4.354648 4.269939 3.670101 4.345207 19 C 10.405517 8.932881 8.939958 8.923900 9.256556 20 C 7.401369 5.332699 5.288853 4.937122 5.476650 21 C 8.389591 6.364591 6.525112 6.143605 6.766524 22 C 9.275362 7.444720 7.595368 7.343216 7.880839 23 C 9.276414 7.635802 7.630925 7.538008 7.919843 24 C 8.393936 6.804125 6.610723 6.600952 6.860490 25 C 7.410580 5.606990 5.353570 5.237968 5.549767 26 C 3.204845 2.506216 1.524008 2.531158 3.007447 27 C 3.585782 3.567371 2.536667 3.624139 3.676925 28 C 4.216066 4.697442 3.806866 4.769542 4.686280 29 C 4.522013 5.053059 4.347782 5.121565 5.140123 30 C 4.220705 4.367318 3.843092 4.414620 4.682510 31 C 3.565555 3.090522 2.553927 3.112108 3.645293 32 H 3.131690 4.459109 5.181266 6.615917 7.564972 33 H 1.081526 2.858230 3.533794 4.812068 5.838694 34 H 4.330559 2.639193 1.931184 2.516925 3.080895 35 H 4.882059 2.764149 2.165461 1.093078 2.160176 36 H 8.138561 5.719208 5.869582 4.950120 5.679305 37 H 8.625028 6.510574 6.806976 6.303872 7.043739 38 H 10.114039 8.304091 8.555263 8.274766 8.862238 39 H 8.648677 7.269397 6.960605 7.081614 7.203300 40 H 6.857473 5.126989 4.641922 4.613480 4.772107 41 H 3.893024 3.818177 2.738816 3.875534 3.820467 42 H 5.345602 6.097972 5.430693 6.173529 6.109568 43 H 4.877135 5.043948 4.688095 5.085036 5.399729 44 H 2.739813 1.091309 2.188556 2.812826 4.236297 45 H 3.312783 1.091497 2.178736 2.764242 4.187533 46 H 5.995617 4.196729 2.768767 2.164384 1.091919 47 H 6.786051 4.711300 3.502286 2.170087 1.092080 48 H 5.787714 4.240022 2.811285 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737537 6.609163 5.702664 0.000000 20 C 3.595657 2.535437 1.474314 4.228442 0.000000 21 C 4.715906 3.024818 2.502026 3.721409 1.400894 22 C 5.973021 4.402658 3.774264 2.455102 2.421011 23 C 6.315638 5.195994 4.264347 1.438329 2.790114 24 C 5.539662 4.938892 3.764966 2.455422 2.420930 25 C 4.155423 3.758401 2.487088 3.722705 1.400266 26 C 3.861097 6.236579 5.760362 10.324592 6.780058 27 C 4.887742 7.254508 6.588926 10.604580 7.422733 28 C 6.137823 8.539375 7.938889 11.952576 8.804185 29 C 6.574854 8.973958 8.562234 12.974734 9.576886 30 C 5.853879 8.177499 7.947015 12.754525 9.093685 31 C 4.505685 6.812042 6.585290 11.493612 7.752667 32 H 6.794390 8.027893 7.129950 8.996438 7.234714 33 H 5.689543 7.596732 7.198249 11.304622 8.074379 34 H 2.498509 4.254636 3.238595 7.131611 3.837379 35 H 2.120639 4.258130 4.328280 9.804373 5.703437 36 H 3.489110 1.079825 2.209507 6.601056 2.936011 37 H 4.817913 2.735736 2.724553 4.588809 2.160536 38 H 6.862120 5.069349 4.649797 2.672808 3.405717 39 H 6.185192 5.879157 4.636419 2.673509 3.405666 40 H 3.775451 4.026350 2.685158 4.598349 2.150295 41 H 4.926458 7.183796 6.342025 9.873597 6.990621 42 H 7.640131 10.040745 9.640468 14.000262 10.650485 43 H 6.487054 8.716789 8.629859 13.627486 9.850510 44 H 3.345122 5.071547 4.942254 9.817367 6.063223 45 H 2.569438 3.921445 3.503307 8.052684 4.427183 46 H 2.756641 4.792208 4.175584 8.556131 5.070436 47 H 2.695589 4.495196 4.396652 9.427662 5.582063 48 H 3.437608 5.711954 5.399998 10.231240 6.522190 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428475 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039694 9.088889 9.052716 7.960455 6.744967 27 C 8.742977 9.662092 9.429792 8.224150 7.130924 28 C 10.124840 11.048123 10.798520 9.574736 8.501740 29 C 10.856414 11.878737 11.758061 10.592758 9.439714 30 C 10.305041 11.424549 11.465027 10.395867 9.157470 31 C 8.941639 10.082128 10.177900 9.157441 7.889940 32 H 8.031655 8.485571 8.196376 7.411205 6.896100 33 H 9.086044 10.059225 10.122973 9.227832 8.162485 34 H 5.161032 6.046576 5.877834 4.761869 3.580773 35 H 6.797579 8.069324 8.395014 7.546214 6.170062 36 H 2.925185 4.245390 5.260725 5.278618 4.282390 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332242 9.136728 8.770686 7.509946 6.517906 42 H 11.935836 12.948631 12.801989 11.617400 10.484473 43 H 11.011478 12.183019 12.309366 11.289506 10.019144 44 H 7.008718 8.169525 8.490036 7.733603 6.498956 45 H 5.361573 6.453535 6.740602 6.028611 4.845831 46 H 6.427418 7.413043 7.282413 6.126827 4.895343 47 H 6.781930 7.935300 8.076651 7.110680 5.798460 48 H 7.826848 8.927766 8.917581 7.806775 6.524799 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540765 5.471673 6.257566 7.030357 7.084587 33 H 3.038485 3.522521 3.890531 3.874903 3.430506 34 H 3.200153 3.616440 5.002471 5.883954 5.639436 35 H 2.741852 4.021309 4.968898 5.020344 4.064574 36 H 7.287540 8.328403 9.606744 10.007803 9.164811 37 H 8.326322 9.168246 10.531907 11.147198 10.472153 38 H 10.062370 10.680519 12.066670 12.865770 12.364961 39 H 8.198399 8.280129 9.582948 10.695546 10.638775 40 H 5.936264 6.206538 7.557967 8.548050 8.358913 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166664 1.083613 44 H 2.743356 3.986072 4.912564 4.963866 4.030673 45 H 3.457080 4.471202 5.688122 6.112648 5.416165 46 H 3.348599 3.696524 4.803845 5.520234 5.293101 47 H 4.008416 4.732349 5.658981 5.992660 5.437895 48 H 2.668315 3.178569 3.940606 4.284066 3.914603 31 32 33 34 35 31 C 0.000000 32 H 6.387113 0.000000 33 H 2.975618 4.164453 0.000000 34 H 4.435081 4.943909 4.908538 0.000000 35 H 2.795156 7.125468 4.727479 3.521260 0.000000 36 H 7.803589 8.848385 8.522540 5.294938 5.201029 37 H 9.090471 8.495935 9.251862 5.689603 6.804104 38 H 11.009090 9.252732 10.899734 7.070255 8.938493 39 H 9.472679 7.447945 9.512767 5.041730 8.089529 40 H 7.147462 6.504860 7.574924 2.790688 5.628688 41 H 3.371744 5.127956 4.106736 3.184374 4.515702 42 H 3.388299 7.790171 4.636829 6.936790 6.027322 43 H 2.134360 7.878990 3.949435 6.557289 4.532513 44 H 2.796472 5.164341 2.700427 3.627728 2.583757 45 H 4.097984 4.600118 3.801253 2.521767 3.093846 46 H 4.290358 7.312743 6.170765 2.632699 3.062786 47 H 4.443584 8.541668 6.760774 3.904556 2.515627 48 H 3.114261 7.776422 5.645523 3.731960 2.484139 36 37 38 39 40 36 H 0.000000 37 H 2.306182 0.000000 38 H 4.709970 2.464869 0.000000 39 H 6.292948 4.959580 4.301173 0.000000 40 H 4.751897 4.297531 4.959421 2.479880 0.000000 41 H 8.260561 8.870283 10.178164 7.461150 5.545991 42 H 11.070016 12.230299 13.939944 11.681334 9.573530 43 H 9.652063 11.092720 13.090097 11.586798 9.265040 44 H 5.958041 7.006997 8.971804 8.262597 6.071585 45 H 4.827683 5.469928 7.274733 6.601259 4.537762 46 H 5.805251 6.863071 8.440584 6.354935 4.010044 47 H 5.388763 6.970708 8.869168 7.527264 5.132131 48 H 6.710788 8.106392 9.919715 8.072584 5.681660 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479966 5.961036 4.502695 0.000000 45 H 4.552118 7.167961 6.064812 1.778415 0.000000 46 H 3.525008 6.483670 6.129869 4.755635 4.375152 47 H 4.897466 6.913624 6.022621 4.918733 4.847408 48 H 3.518082 5.187043 4.626099 4.443804 4.750877 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361367 0.0722603 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9197888412 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000025 0.000007 -0.000007 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 208. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2365 53. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 208. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 3108 1499. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000152 -0.000003337 -0.000001555 2 9 -0.000001030 -0.000001428 -0.000000328 3 9 0.000001358 0.000003423 0.000001095 4 8 0.000000527 0.000001018 0.000000263 5 7 -0.000002285 0.000000947 0.000001167 6 7 -0.000002334 0.000001486 0.000001304 7 7 -0.000003310 0.000002647 0.000002261 8 7 0.000000657 -0.000000887 -0.000000673 9 7 0.000001243 0.000001256 0.000000202 10 6 -0.000002911 0.000002435 0.000002021 11 6 -0.000002847 0.000001248 0.000001445 12 6 -0.000001556 -0.000000283 0.000000392 13 6 -0.000000043 0.000000093 -0.000000002 14 6 0.000000669 -0.000001142 -0.000000700 15 6 0.000002152 -0.000000920 -0.000001052 16 6 0.000000264 -0.000001904 -0.000001032 17 6 -0.000000025 -0.000003230 -0.000001444 18 6 0.000000443 -0.000001716 -0.000000887 19 6 0.000000916 0.000000768 -0.000000210 20 6 0.000000583 -0.000001137 -0.000000624 21 6 0.000000047 -0.000001801 -0.000000746 22 6 0.000000388 -0.000001239 -0.000000645 23 6 0.000000961 0.000000063 -0.000000170 24 6 0.000001418 0.000000717 0.000000023 25 6 0.000001360 0.000000067 -0.000000365 26 6 0.000000110 0.000000567 0.000000201 27 6 0.000000642 0.000001748 0.000000591 28 6 0.000000767 0.000002204 0.000000797 29 6 0.000000266 0.000001508 0.000000560 30 6 -0.000000344 0.000000260 0.000000240 31 6 -0.000000383 -0.000000208 0.000000058 32 1 -0.000003175 0.000003295 0.000002464 33 1 -0.000002852 0.000001020 0.000001352 34 1 0.000000616 0.000000620 0.000000120 35 1 0.000000195 -0.000001961 -0.000000936 36 1 -0.000000061 -0.000003870 -0.000001688 37 1 -0.000000515 -0.000002714 -0.000001086 38 1 -0.000000194 -0.000001653 -0.000000713 39 1 0.000001955 0.000001729 0.000000146 40 1 0.000001663 0.000000623 -0.000000285 41 1 0.000001066 0.000002368 0.000000729 42 1 0.000000361 0.000001889 0.000000737 43 1 -0.000000744 -0.000000365 0.000000071 44 1 -0.000002074 -0.000001034 0.000000204 45 1 -0.000001693 -0.000000625 0.000000242 46 1 0.000002618 -0.000000162 -0.000000903 47 1 0.000002663 -0.000001783 -0.000001641 48 1 0.000002316 -0.000000599 -0.000000999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003870 RMS 0.000001445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000394 RMS 0.000000083 Search for a local minimum. Step number 79 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 DE= -1.00D-11 DEPred=-9.36D-12 R= 1.07D+00 Trust test= 1.07D+00 RLast= 5.20D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00144 0.00238 0.00289 0.00343 0.00686 Eigenvalues --- 0.00819 0.01000 0.01301 0.01460 0.01649 Eigenvalues --- 0.01753 0.01832 0.01914 0.02083 0.02102 Eigenvalues --- 0.02150 0.02161 0.02193 0.02198 0.02205 Eigenvalues --- 0.02208 0.02213 0.02226 0.02234 0.02243 Eigenvalues --- 0.02267 0.02272 0.02286 0.02303 0.02455 Eigenvalues --- 0.02489 0.02693 0.03034 0.03867 0.04582 Eigenvalues --- 0.04830 0.05109 0.05426 0.05567 0.05596 Eigenvalues --- 0.05666 0.06032 0.06641 0.06853 0.07576 Eigenvalues --- 0.07878 0.08417 0.08753 0.09519 0.12650 Eigenvalues --- 0.14852 0.15533 0.15950 0.15968 0.15986 Eigenvalues --- 0.16001 0.16003 0.16004 0.16010 0.16013 Eigenvalues --- 0.16037 0.16052 0.16230 0.17155 0.17524 Eigenvalues --- 0.18901 0.19866 0.21859 0.22000 0.22052 Eigenvalues --- 0.22703 0.22964 0.23364 0.23731 0.24143 Eigenvalues --- 0.24618 0.24675 0.24932 0.24952 0.25003 Eigenvalues --- 0.25155 0.25606 0.25963 0.26365 0.27787 Eigenvalues --- 0.29134 0.29445 0.29671 0.30882 0.31497 Eigenvalues --- 0.33264 0.34304 0.34409 0.34595 0.34637 Eigenvalues --- 0.34720 0.34908 0.35000 0.35443 0.35464 Eigenvalues --- 0.35494 0.35528 0.35549 0.35588 0.35652 Eigenvalues --- 0.35742 0.35835 0.36107 0.36388 0.37893 Eigenvalues --- 0.38798 0.39575 0.40332 0.42375 0.42570 Eigenvalues --- 0.43186 0.43765 0.45836 0.46189 0.46672 Eigenvalues --- 0.46948 0.47072 0.47144 0.47485 0.47756 Eigenvalues --- 0.48062 0.49443 0.50445 0.52247 0.52613 Eigenvalues --- 0.53312 0.53803 0.54247 0.56495 0.60121 Eigenvalues --- 0.65002 0.68504 1.30945 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-1.61934550D-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: 0.25579 0.74421 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001187 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 -0.00000 0.00000 0.00000 0.00000 3.27811 R2 3.24509 0.00000 -0.00000 0.00000 0.00000 3.24509 R3 2.55847 -0.00000 0.00000 -0.00000 0.00000 2.55847 R4 2.53827 0.00000 -0.00000 0.00000 0.00000 2.53827 R5 2.65472 0.00000 0.00000 0.00000 0.00000 2.65472 R6 1.84069 0.00000 0.00000 -0.00000 0.00000 1.84069 R7 2.54744 -0.00000 -0.00000 0.00000 0.00000 2.54744 R8 2.54279 -0.00000 0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 -0.00000 -0.00000 0.00000 -0.00000 2.73856 R10 2.49345 -0.00000 0.00000 -0.00000 0.00000 2.49345 R11 2.56916 0.00000 -0.00000 0.00000 0.00000 2.56916 R12 2.49454 0.00000 -0.00000 0.00000 0.00000 2.49454 R13 2.45928 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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 0.000012 0.000004 NO Predicted change in Energy=-1.843496D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963053 7.943653 6.660939 2 9 0 -2.017627 10.800378 2.891131 3 9 0 2.343925 9.541029 -0.062677 4 8 0 1.107467 8.410671 4.434442 5 7 0 1.136149 11.165375 5.059632 6 7 0 2.178849 10.894588 5.869990 7 7 0 2.712414 12.542382 4.419277 8 7 0 -0.481841 7.355695 6.489842 9 7 0 3.710798 4.230027 12.044746 10 6 0 3.096927 11.744519 5.450738 11 6 0 1.473343 12.143690 4.199512 12 6 0 -0.086397 10.390975 5.135926 13 6 0 -0.045356 9.171867 4.179308 14 6 0 -1.329325 8.305115 4.363564 15 6 0 -1.300539 7.076318 3.444783 16 6 0 -1.461617 7.858344 5.796296 17 6 0 -2.194843 7.254274 8.033338 18 6 0 -0.875559 7.013305 7.768702 19 6 0 2.937363 4.702982 11.324600 20 6 0 0.107871 6.426484 8.697199 21 6 0 -0.142395 6.376787 10.074661 22 6 0 0.779886 5.809663 10.939791 23 6 0 1.975704 5.289843 10.430399 24 6 0 2.242077 5.342122 9.058066 25 6 0 1.310290 5.908322 8.200769 26 6 0 0.057527 9.665800 2.741238 27 6 0 1.171731 9.358327 1.961514 28 6 0 1.260267 9.850199 0.668262 29 6 0 0.278755 10.647976 0.102635 30 6 0 -0.837667 10.960976 0.871637 31 6 0 -0.925919 10.468053 2.162613 32 1 0 4.074875 11.795170 5.907742 33 1 0 0.791954 12.527171 3.452285 34 1 0 0.984171 7.984362 5.301526 35 1 0 -2.195669 8.924076 4.116269 36 1 0 -2.751496 7.048877 8.935541 37 1 0 -1.056084 6.799220 10.478825 38 1 0 0.585240 5.774261 12.005617 39 1 0 3.171143 4.938440 8.671761 40 1 0 1.505868 5.946600 7.135442 41 1 0 1.964088 8.743465 2.368309 42 1 0 0.391093 11.011748 -0.911545 43 1 0 -1.638644 11.581006 0.486651 44 1 0 -0.933317 11.037682 4.900445 45 1 0 -0.173309 10.049980 6.169141 46 1 0 -0.411214 6.478187 3.653659 47 1 0 -2.187150 6.460169 3.608853 48 1 0 -1.280115 7.382858 2.396573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823501 0.000000 3 F 8.713360 5.416095 0.000000 4 O 4.663103 4.225958 4.799023 0.000000 5 N 5.454093 3.844726 5.507747 2.824903 0.000000 6 N 5.981034 5.147124 6.087357 3.062433 1.348047 7 N 7.640961 5.267171 5.406645 4.432507 2.188793 8 N 2.555657 5.212984 7.462986 2.804201 4.379161 9 N 9.344340 12.640137 13.291531 9.064869 10.174463 10 C 7.254966 5.796693 5.984992 4.013147 2.081592 11 C 6.586391 3.962729 5.069321 3.758256 1.345588 12 C 4.073107 2.989375 5.801237 2.416401 1.449184 13 C 4.022432 2.863791 4.882559 1.404818 2.478910 14 C 2.842122 2.977945 5.883184 2.440107 3.839812 15 C 3.722886 3.832671 5.626651 2.925476 5.026486 16 C 1.734703 4.171894 7.186177 2.959713 4.269369 17 C 1.717227 6.248884 9.559034 5.019418 5.935920 18 C 2.539747 6.279884 8.836570 4.123386 5.350300 19 C 8.189419 11.526212 12.386644 8.035531 9.179146 20 C 3.984812 7.573580 9.562205 4.807004 6.061876 21 C 4.697305 8.642208 10.906871 6.124615 7.050941 22 C 6.072239 9.874931 11.722783 7.013710 7.961586 23 C 6.755950 10.156439 11.327525 6.815050 8.004491 24 C 6.293454 9.271933 10.041372 5.664030 7.149883 25 C 4.977460 7.949812 9.085676 4.526379 6.126473 26 C 5.239632 2.369810 3.620100 2.354711 2.964304 27 C 6.417346 3.621561 2.346225 2.649067 3.586784 28 C 7.575192 4.072907 1.343195 4.034811 4.585762 29 C 7.799618 3.615565 2.348954 4.945387 5.057138 30 C 6.865677 2.344451 3.607177 4.793869 4.634331 31 C 5.545939 1.353885 4.062410 3.678136 3.623685 32 H 8.058159 6.870818 6.612355 4.736133 3.122827 33 H 6.738262 3.345213 4.866273 4.243790 2.134601 34 H 4.174953 4.769774 5.748637 0.974052 3.193815 35 H 2.832923 2.247926 6.200979 3.357905 4.124847 36 H 2.453405 7.151729 10.636827 6.083254 6.861634 37 H 4.418428 8.631740 11.410558 6.619085 7.296358 38 H 6.772166 10.728962 12.764217 8.034056 8.809899 39 H 7.120609 9.731462 9.907498 5.854060 7.480869 40 H 4.917787 7.347677 8.089201 3.677740 5.628614 41 H 6.583547 4.512016 2.586519 2.261295 3.714074 42 H 8.832101 4.506323 2.587884 5.988186 6.019440 43 H 7.287402 2.556273 4.508229 5.759966 5.365108 44 H 4.097827 2.295514 6.132933 3.359039 2.079503 45 H 3.530035 3.835356 6.740257 2.708672 2.046900 46 H 4.207517 4.673687 5.548239 2.578858 5.132331 47 H 3.481089 4.402417 6.595640 3.916702 5.940373 48 H 4.618614 3.530999 4.882548 3.303007 5.218970 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470710 6.433679 0.000000 9 N 9.213623 11.324301 7.629219 0.000000 10 C 1.319479 1.359539 5.757525 10.016256 0.000000 11 C 2.201929 1.320056 5.656258 11.365737 2.088283 12 C 2.433889 3.602149 3.346997 10.005388 3.473434 13 C 3.282264 4.361565 2.971123 10.019761 4.255469 14 C 4.613239 5.856038 2.478041 10.050361 5.709917 15 C 5.706745 6.850640 3.165549 10.352499 6.719647 16 C 4.741012 6.423311 1.301393 8.886040 6.000174 17 C 6.087786 8.068872 2.308038 7.753327 7.405063 18 C 5.291396 7.393435 1.381205 6.860457 6.598332 19 C 8.286380 10.449415 6.488661 1.157800 9.171203 20 C 5.678557 7.904965 2.466499 5.386240 6.910533 21 C 6.593781 8.840128 3.731542 4.830830 7.790149 22 C 7.315493 9.569811 4.876907 3.508051 8.409572 23 C 7.228538 9.448579 5.082840 2.596128 8.229035 24 C 6.402945 8.578072 4.250880 3.509153 7.398261 25 C 5.572232 7.763786 2.869476 4.832730 6.694471 26 C 3.974797 4.258986 4.436162 11.377578 4.571697 27 C 4.318631 4.307262 5.220210 11.593874 4.644887 28 C 5.384470 4.840112 6.568736 12.923461 5.462037 29 C 6.077299 5.305173 7.225928 13.985100 6.143835 30 C 5.838434 5.262097 6.684975 13.814217 6.087950 31 C 4.854499 4.757398 5.348728 12.572536 5.350180 32 H 2.099379 2.151779 6.388383 9.748167 1.080648 33 H 3.230186 2.150226 6.131351 12.296042 3.149486 34 H 3.196845 4.953860 1.989097 8.185386 4.315644 35 H 5.108313 6.105180 3.321277 10.944461 6.143881 36 H 6.963863 8.968253 3.350659 7.705474 8.270246 37 H 6.962627 9.159891 4.068341 5.637023 8.184444 38 H 8.148818 10.386764 5.836383 3.486446 9.215149 39 H 6.656596 8.724333 4.893688 3.488568 7.530154 40 H 5.151394 7.234476 2.520583 5.648859 6.243842 41 H 4.115242 4.381578 4.989540 10.819221 4.448710 42 H 7.014201 6.012406 8.301161 14.995922 6.952491 43 H 6.635116 5.943189 7.431673 14.705203 6.862546 44 H 3.262831 3.973285 4.035721 10.906559 4.128596 45 H 2.517042 4.195413 2.730790 9.136787 3.752601 46 H 5.578991 6.864232 2.969671 9.615381 6.578055 47 H 6.621084 7.852122 3.465566 10.532029 7.696646 48 H 6.030033 6.830249 4.170472 11.310916 6.892787 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337452 1.550170 0.000000 14 C 4.755683 2.547984 1.560059 0.000000 15 C 5.826001 3.914211 2.550751 1.534577 0.000000 16 C 5.433958 2.956609 2.519085 1.506594 2.483368 17 C 7.215276 4.762293 4.811549 3.914158 4.678277 18 C 6.676624 4.354646 4.269939 3.670101 4.345210 19 C 10.405497 8.932865 8.939952 8.923901 9.256568 20 C 7.401361 5.332691 5.288851 4.937123 5.476657 21 C 8.389586 6.364585 6.525111 6.143605 6.766529 22 C 9.275352 7.444711 7.595366 7.343216 7.880846 23 C 9.276397 7.635788 7.630920 7.538009 7.919854 24 C 8.393916 6.804109 6.610717 6.600954 6.860503 25 C 7.410564 5.606976 5.353564 5.237970 5.549778 26 C 3.204845 2.506216 1.524008 2.531158 3.007446 27 C 3.585784 3.567371 2.536667 3.624138 3.676924 28 C 4.216067 4.697442 3.806866 4.769542 4.686279 29 C 4.522013 5.053059 4.347782 5.121566 5.140123 30 C 4.220703 4.367318 3.843092 4.414621 4.682510 31 C 3.565554 3.090522 2.553928 3.112109 3.645293 32 H 3.131690 4.459109 5.181265 6.615916 7.564972 33 H 1.081526 2.858230 3.533796 4.812069 5.838696 34 H 4.330558 2.639190 1.931183 2.516927 3.080898 35 H 4.882058 2.764149 2.165461 1.093078 2.160176 36 H 8.138572 5.719218 5.869586 4.950120 5.679300 37 H 8.625029 6.510573 6.806977 6.303871 7.043740 38 H 10.114031 8.304083 8.555261 8.274766 8.862245 39 H 8.648651 7.269377 6.960597 7.081616 7.203316 40 H 6.857453 5.126972 4.641915 4.613483 4.772121 41 H 3.893027 3.818178 2.738816 3.875533 3.820466 42 H 5.345602 6.097971 5.430693 6.173530 6.109568 43 H 4.877132 5.043947 4.688095 5.085036 5.399729 44 H 2.739812 1.091309 2.188556 2.812826 4.236296 45 H 3.312782 1.091497 2.178736 2.764243 4.187533 46 H 5.995618 4.196729 2.768767 2.164384 1.091919 47 H 6.786051 4.711300 3.502286 2.170087 1.092080 48 H 5.787714 4.240022 2.811286 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737537 6.609163 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715905 3.024818 2.502026 3.721409 1.400894 22 C 5.973021 4.402657 3.774264 2.455102 2.421011 23 C 6.315638 5.195994 4.264347 1.438329 2.790114 24 C 5.539663 4.938892 3.764966 2.455422 2.420930 25 C 4.155423 3.758401 2.487088 3.722705 1.400266 26 C 3.861097 6.236582 5.760362 10.324588 6.780057 27 C 4.887742 7.254509 6.588927 10.604578 7.422732 28 C 6.137823 8.539377 7.938890 11.952574 8.804185 29 C 6.574855 8.973960 8.562234 12.974731 9.576885 30 C 5.853879 8.177501 7.947015 12.754520 9.093683 31 C 4.505686 6.812045 6.585290 11.493607 7.752665 32 H 6.794392 8.027906 7.129951 8.996411 7.234707 33 H 5.689544 7.596739 7.198248 11.304603 8.074371 34 H 2.498511 4.254639 3.238596 7.131608 3.837379 35 H 2.120639 4.258130 4.328280 9.804371 5.703436 36 H 3.489110 1.079825 2.209507 6.601056 2.936011 37 H 4.817912 2.735736 2.724553 4.588809 2.160536 38 H 6.862120 5.069349 4.649797 2.672808 3.405717 39 H 6.185192 5.879157 4.636419 2.673509 3.405666 40 H 3.775453 4.026350 2.685158 4.598349 2.150295 41 H 4.926458 7.183798 6.342026 9.873596 6.990621 42 H 7.640132 10.040747 9.640468 14.000259 10.650484 43 H 6.487055 8.716791 8.629859 13.627480 9.850508 44 H 3.345123 5.071553 4.942251 9.817350 6.063214 45 H 2.569440 3.921454 3.503305 8.052666 4.427173 46 H 2.756641 4.792205 4.175589 8.556147 5.070445 47 H 2.695588 4.495190 4.396655 9.427677 5.582071 48 H 3.437608 5.711951 5.400001 10.231252 6.522196 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428474 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039693 9.088887 9.052712 7.960450 6.744964 27 C 8.742978 9.662093 9.429791 8.224147 7.130921 28 C 10.124840 11.048123 10.798519 9.574733 8.501739 29 C 10.856414 11.878736 11.758058 10.592755 9.439712 30 C 10.305040 11.424546 11.465023 10.395863 9.157467 31 C 8.941637 10.082124 10.177896 9.157436 7.889937 32 H 8.031654 8.485562 8.196355 7.411175 6.896077 33 H 9.086038 10.059215 10.122957 9.227815 8.162471 34 H 5.161033 6.046576 5.877832 4.761864 3.580768 35 H 6.797577 8.069322 8.395013 7.546214 6.170062 36 H 2.925185 4.245390 5.260725 5.278617 4.282390 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875633 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332244 9.136730 8.770686 7.509944 6.517904 42 H 11.935836 12.948630 12.801987 11.617398 10.484471 43 H 11.011476 12.183015 12.309361 11.289501 10.019140 44 H 7.008710 8.169514 8.490021 7.733586 6.498942 45 H 5.361566 6.453524 6.740585 6.028591 4.845813 46 H 6.427426 7.413054 7.282427 6.126844 4.895358 47 H 6.781935 7.935309 8.076665 7.110697 5.798476 48 H 7.826853 8.927773 8.917591 7.806788 6.524810 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540762 5.471669 6.257561 7.030351 7.084582 33 H 3.038488 3.522527 3.890537 3.874906 3.430506 34 H 3.200153 3.616441 5.002471 5.883955 5.639437 35 H 2.741852 4.021309 4.968898 5.020345 4.064574 36 H 7.287543 8.328405 9.606746 10.007806 9.164814 37 H 8.326323 9.168248 10.531908 11.147198 10.472152 38 H 10.062369 10.680520 12.066671 12.865769 12.364958 39 H 8.198393 8.280125 9.582944 10.695543 10.638770 40 H 5.936259 6.206534 7.557964 8.548047 8.358910 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166664 1.083613 44 H 2.743356 3.986072 4.912565 4.963866 4.030673 45 H 3.457080 4.471202 5.688122 6.112648 5.416165 46 H 3.348598 3.696522 4.803844 5.520233 5.293100 47 H 4.008416 4.732349 5.658981 5.992660 5.437896 48 H 2.668315 3.178569 3.940605 4.284066 3.914603 31 32 33 34 35 31 C 0.000000 32 H 6.387110 0.000000 33 H 2.975618 4.164453 0.000000 34 H 4.435081 4.943906 4.908539 0.000000 35 H 2.795156 7.125467 4.727478 3.521261 0.000000 36 H 7.803592 8.848402 8.522549 5.294942 5.201029 37 H 9.090470 8.495943 9.251860 5.689606 6.804101 38 H 11.009087 9.252728 10.899725 7.070256 8.938490 39 H 9.472674 7.447904 9.512745 5.041723 8.089529 40 H 7.147458 6.504830 7.574908 2.790679 5.628690 41 H 3.371744 5.127953 4.106742 3.184374 4.515702 42 H 3.388299 7.790165 4.636831 6.936790 6.027322 43 H 2.134360 7.878985 3.949433 6.557289 4.532513 44 H 2.796472 5.164341 2.700426 3.627725 2.583756 45 H 4.097984 4.600118 3.801252 2.521764 3.093846 46 H 4.290358 7.312742 6.170767 2.632704 3.062786 47 H 4.443584 8.541667 6.760775 3.904559 2.515627 48 H 3.114260 7.776421 5.645525 3.731964 2.484139 36 37 38 39 40 36 H 0.000000 37 H 2.306182 0.000000 38 H 4.709970 2.464869 0.000000 39 H 6.292947 4.959580 4.301173 0.000000 40 H 4.751897 4.297531 4.959421 2.479880 0.000000 41 H 8.260563 8.870286 10.178167 7.461146 5.545987 42 H 11.070019 12.230299 13.939943 11.681331 9.573528 43 H 9.652066 11.092718 13.090093 11.586793 9.265037 44 H 5.958049 7.006993 8.971794 8.262577 6.071570 45 H 4.827695 5.469927 7.274724 6.601236 4.537742 46 H 5.805246 6.863075 8.440594 6.354955 4.010062 47 H 5.388755 6.970709 8.869175 7.527284 5.132150 48 H 6.710784 8.106394 9.919721 8.072600 5.681674 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479966 5.961036 4.502695 0.000000 45 H 4.552118 7.167961 6.064812 1.778415 0.000000 46 H 3.525006 6.483668 6.129868 4.755635 4.375152 47 H 4.897465 6.913624 6.022622 4.918733 4.847409 48 H 3.518082 5.187043 4.626099 4.443803 4.750877 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361366 0.0722605 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9199660818 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000015 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2410. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1278 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2410. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2787 2668. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000140 -0.000003254 -0.000001517 2 9 -0.000001053 -0.000001453 -0.000000341 3 9 0.000001364 0.000003444 0.000001123 4 8 0.000000531 0.000001025 0.000000279 5 7 -0.000002273 0.000000875 0.000001126 6 7 -0.000002383 0.000001592 0.000001430 7 7 -0.000003300 0.000002586 0.000002215 8 7 0.000000648 -0.000001068 -0.000000660 9 7 0.000001215 0.000001174 0.000000158 10 6 -0.000002953 0.000002494 0.000002051 11 6 -0.000002772 0.000001241 0.000001392 12 6 -0.000001502 -0.000000282 0.000000397 13 6 -0.000000032 0.000000066 0.000000005 14 6 0.000000615 -0.000001211 -0.000000748 15 6 0.000002146 -0.000000906 -0.000001071 16 6 0.000000284 -0.000001866 -0.000001002 17 6 0.000000022 -0.000003109 -0.000001393 18 6 0.000000479 -0.000001725 -0.000000966 19 6 0.000001102 0.000000730 -0.000000014 20 6 0.000000591 -0.000001125 -0.000000623 21 6 0.000000052 -0.000001737 -0.000000810 22 6 0.000000231 -0.000001157 -0.000000589 23 6 0.000000896 0.000000067 -0.000000234 24 6 0.000001425 0.000000690 -0.000000156 25 6 0.000001295 0.000000090 -0.000000367 26 6 0.000000107 0.000000584 0.000000211 27 6 0.000000670 0.000001793 0.000000592 28 6 0.000000787 0.000002200 0.000000778 29 6 0.000000233 0.000001494 0.000000567 30 6 -0.000000363 0.000000227 0.000000213 31 6 -0.000000379 -0.000000217 0.000000070 32 1 -0.000003202 0.000003322 0.000002493 33 1 -0.000002843 0.000000987 0.000001317 34 1 0.000000604 0.000000633 0.000000125 35 1 0.000000196 -0.000001971 -0.000000940 36 1 -0.000000058 -0.000003844 -0.000001685 37 1 -0.000000478 -0.000002697 -0.000001077 38 1 -0.000000176 -0.000001653 -0.000000679 39 1 0.000001964 0.000001673 0.000000149 40 1 0.000001659 0.000000601 -0.000000263 41 1 0.000001084 0.000002396 0.000000745 42 1 0.000000355 0.000001874 0.000000729 43 1 -0.000000760 -0.000000395 0.000000061 44 1 -0.000002086 -0.000001016 0.000000190 45 1 -0.000001710 -0.000000626 0.000000254 46 1 0.000002633 -0.000000172 -0.000000897 47 1 0.000002675 -0.000001772 -0.000001640 48 1 0.000002321 -0.000000605 -0.000000999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003844 RMS 0.000001442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000049 Search for a local minimum. Step number 80 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 80 DE= 3.27D-11 DEPred=-1.84D-11 R=-1.78D+00 Trust test=-1.78D+00 RLast= 3.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00137 0.00275 0.00321 0.00365 0.00686 Eigenvalues --- 0.00861 0.01035 0.01303 0.01382 0.01635 Eigenvalues --- 0.01704 0.01821 0.01913 0.02100 0.02108 Eigenvalues --- 0.02152 0.02160 0.02192 0.02198 0.02200 Eigenvalues --- 0.02211 0.02215 0.02222 0.02234 0.02241 Eigenvalues --- 0.02267 0.02275 0.02285 0.02311 0.02450 Eigenvalues --- 0.02488 0.02648 0.03025 0.03722 0.04576 Eigenvalues --- 0.04862 0.05204 0.05394 0.05539 0.05612 Eigenvalues --- 0.05666 0.06000 0.06672 0.06905 0.07344 Eigenvalues --- 0.07897 0.08459 0.08673 0.09492 0.12676 Eigenvalues --- 0.14924 0.15589 0.15933 0.15962 0.15987 Eigenvalues --- 0.16001 0.16001 0.16004 0.16004 0.16010 Eigenvalues --- 0.16018 0.16052 0.16194 0.17194 0.17740 Eigenvalues --- 0.18885 0.19516 0.21766 0.22002 0.22106 Eigenvalues --- 0.22792 0.22971 0.23414 0.23703 0.23988 Eigenvalues --- 0.24595 0.24663 0.24919 0.24952 0.24988 Eigenvalues --- 0.25120 0.25614 0.25932 0.26110 0.27842 Eigenvalues --- 0.29230 0.29571 0.29616 0.30842 0.31387 Eigenvalues --- 0.33199 0.34234 0.34348 0.34541 0.34635 Eigenvalues --- 0.34692 0.34868 0.34953 0.35420 0.35478 Eigenvalues --- 0.35491 0.35530 0.35549 0.35584 0.35632 Eigenvalues --- 0.35724 0.35816 0.36101 0.36304 0.37783 Eigenvalues --- 0.38669 0.39628 0.40323 0.42402 0.42562 Eigenvalues --- 0.43194 0.43871 0.45834 0.45871 0.46441 Eigenvalues --- 0.46718 0.46948 0.47100 0.47460 0.47730 Eigenvalues --- 0.48047 0.49213 0.50457 0.52157 0.52374 Eigenvalues --- 0.53470 0.53870 0.54197 0.56530 0.60088 Eigenvalues --- 0.65003 0.68485 1.30566 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-6.44494957D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.64831 0.35169 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001122 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 -0.00000 -0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 0.00000 -0.00000 0.00000 0.00000 3.24509 R3 2.55847 0.00000 -0.00000 0.00000 0.00000 2.55847 R4 2.53827 0.00000 -0.00000 0.00000 0.00000 2.53827 R5 2.65472 0.00000 -0.00000 0.00000 0.00000 2.65472 R6 1.84069 0.00000 -0.00000 0.00000 0.00000 1.84069 R7 2.54744 -0.00000 -0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 -0.00000 0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 -0.00000 0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 -0.00000 -0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 0.00000 -0.00000 0.00000 0.00000 2.56916 R12 2.49454 -0.00000 -0.00000 0.00000 -0.00000 2.49454 R13 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-0.00000 -0.00022 D98 -3.13421 0.00000 0.00000 0.00000 0.00000 -3.13421 D99 3.13807 -0.00000 -0.00000 -0.00000 -0.00000 3.13807 D100 0.00408 0.00000 0.00000 0.00000 0.00000 0.00408 D101 -3.11013 -0.00000 -0.00000 -0.00000 -0.00000 -3.11013 D102 0.02546 -0.00000 -0.00000 -0.00000 -0.00000 0.02546 D103 0.00023 0.00000 -0.00000 -0.00000 -0.00000 0.00023 D104 3.13583 -0.00000 -0.00000 -0.00000 -0.00000 3.13583 D105 -0.02050 -0.00000 0.00000 -0.00000 -0.00000 -0.02050 D106 3.10838 0.00000 0.00000 0.00000 0.00000 3.10838 D107 -3.13041 -0.00000 0.00000 -0.00000 -0.00000 -3.13041 D108 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D109 3.14065 -0.00000 -0.00000 -0.00000 -0.00000 3.14065 D110 0.00121 -0.00000 -0.00000 -0.00000 -0.00000 0.00121 D111 0.00507 -0.00000 -0.00000 -0.00000 -0.00000 0.00507 D112 -3.13437 -0.00000 -0.00000 -0.00000 -0.00000 -3.13437 D113 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D114 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D115 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D116 3.13938 0.00000 0.00000 0.00000 0.00000 3.13938 D117 0.00006 0.00000 -0.00000 0.00000 0.00000 0.00006 D118 3.14050 0.00000 -0.00000 0.00000 0.00000 3.14050 D119 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D120 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D121 3.13044 0.00000 -0.00000 0.00000 0.00000 3.13044 D122 0.00140 -0.00000 -0.00000 -0.00000 -0.00000 0.00140 D123 -0.01003 0.00000 -0.00000 0.00000 0.00000 -0.01003 D124 -3.13907 -0.00000 -0.00000 -0.00000 -0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-7.876636D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963048 7.943663 6.660944 2 9 0 -2.017628 10.800372 2.891128 3 9 0 2.343933 9.541033 -0.062672 4 8 0 1.107471 8.410675 4.434446 5 7 0 1.136144 11.165384 5.059626 6 7 0 2.178850 10.894603 5.869979 7 7 0 2.712399 12.542399 4.419263 8 7 0 -0.481840 7.355694 6.489845 9 7 0 3.710789 4.230003 12.044744 10 6 0 3.096921 11.744539 5.450723 11 6 0 1.473330 12.143699 4.199503 12 6 0 -0.086397 10.390978 5.135926 13 6 0 -0.045353 9.171869 4.179310 14 6 0 -1.329321 8.305115 4.363566 15 6 0 -1.300532 7.076317 3.444787 16 6 0 -1.461614 7.858345 5.796298 17 6 0 -2.194841 7.254280 8.033342 18 6 0 -0.875558 7.013307 7.768705 19 6 0 2.937356 4.702963 11.324599 20 6 0 0.107871 6.426481 8.697201 21 6 0 -0.142391 6.376791 10.074664 22 6 0 0.779888 5.809662 10.939794 23 6 0 1.975699 5.289829 10.430399 24 6 0 2.242069 5.342102 9.058065 25 6 0 1.310284 5.908307 8.200769 26 6 0 0.057530 9.665801 2.741240 27 6 0 1.171736 9.358330 1.961518 28 6 0 1.260272 9.850201 0.668266 29 6 0 0.278758 10.647973 0.102636 30 6 0 -0.837666 10.960970 0.871636 31 6 0 -0.925918 10.468049 2.162613 32 1 0 4.074871 11.795195 5.907722 33 1 0 0.791935 12.527175 3.452278 34 1 0 0.984176 7.984366 5.301530 35 1 0 -2.195666 8.924074 4.116269 36 1 0 -2.751494 7.048885 8.935546 37 1 0 -1.056075 6.799235 10.478830 38 1 0 0.585246 5.774266 12.005620 39 1 0 3.171130 4.938410 8.671758 40 1 0 1.505858 5.946579 7.135441 41 1 0 1.964095 8.743471 2.368315 42 1 0 0.391096 11.011744 -0.911544 43 1 0 -1.638645 11.580997 0.486648 44 1 0 -0.933321 11.037681 4.900447 45 1 0 -0.173304 10.049985 6.169143 46 1 0 -0.411207 6.478187 3.653665 47 1 0 -2.187143 6.460167 3.608856 48 1 0 -1.280106 7.382856 2.396576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823496 0.000000 3 F 8.713360 5.416095 0.000000 4 O 4.663102 4.225958 4.799022 0.000000 5 N 5.454089 3.844723 5.507740 2.824905 0.000000 6 N 5.981035 5.147121 6.087344 3.062434 1.348047 7 N 7.640956 5.267163 5.406635 4.432512 2.188793 8 N 2.555656 5.212985 7.462987 2.804204 4.379171 9 N 9.344340 12.640142 13.291534 9.064873 10.174487 10 C 7.254965 5.796688 5.984977 4.013150 2.081592 11 C 6.586383 3.962721 5.069314 3.758259 1.345588 12 C 4.073101 2.989377 5.801235 2.416401 1.449184 13 C 4.022429 2.863792 4.882559 1.404818 2.478910 14 C 2.842122 2.977944 5.883185 2.440107 3.839812 15 C 3.722890 3.832669 5.626652 2.925477 5.026486 16 C 1.734703 4.171893 7.186178 2.959715 4.269373 17 C 1.717227 6.248882 9.559035 5.019419 5.935923 18 C 2.539747 6.279884 8.836571 4.123388 5.350309 19 C 8.189419 11.526217 12.386646 8.035535 9.179168 20 C 3.984812 7.573582 9.562206 4.807006 6.061889 21 C 4.697306 8.642208 10.906870 6.124615 7.050949 22 C 6.072240 9.874933 11.722782 7.013710 7.961598 23 C 6.755950 10.156444 11.327527 6.815054 8.004511 24 C 6.293453 9.271938 10.041377 5.664037 7.149909 25 C 4.977459 7.949816 9.085680 4.526386 6.126497 26 C 5.239630 2.369810 3.620101 2.354710 2.964299 27 C 6.417346 3.621561 2.346225 2.649066 3.586779 28 C 7.575191 4.072907 1.343195 4.034811 4.585756 29 C 7.799616 3.615565 2.348954 4.945386 5.057131 30 C 6.865674 2.344451 3.607177 4.793869 4.634325 31 C 5.545936 1.353885 4.062410 3.678136 3.623680 32 H 8.058161 6.870812 6.612337 4.736136 3.122827 33 H 6.738250 3.345203 4.866273 4.243794 2.134601 34 H 4.174954 4.769775 5.748636 0.974052 3.193820 35 H 2.832923 2.247924 6.200979 3.357905 4.124846 36 H 2.453406 7.151727 10.636827 6.083254 6.861636 37 H 4.418429 8.631737 11.410555 6.619082 7.296359 38 H 6.772166 10.728963 12.764215 8.034055 8.809908 39 H 7.120608 9.731469 9.907506 5.854070 7.480901 40 H 4.917786 7.347683 8.089209 3.677752 5.628643 41 H 6.583547 4.512016 2.586519 2.261294 3.714070 42 H 8.832099 4.506323 2.587884 5.988185 6.019433 43 H 7.287398 2.556273 4.508229 5.759966 5.365102 44 H 4.097815 2.295517 6.132935 3.359039 2.079503 45 H 3.530033 3.835361 6.740255 2.708671 2.046900 46 H 4.207522 4.673685 5.548242 2.578859 5.132332 47 H 3.481096 4.402413 6.595642 3.916703 5.940373 48 H 4.618618 3.530997 4.882549 3.303007 5.218967 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470724 6.433691 0.000000 9 N 9.213655 11.324340 7.629219 0.000000 10 C 1.319479 1.359539 5.757540 10.016297 0.000000 11 C 2.201929 1.320056 5.656266 11.365765 2.088283 12 C 2.433889 3.602149 3.347002 10.005399 3.473433 13 C 3.282263 4.361565 2.971125 10.019765 4.255468 14 C 4.613241 5.856038 2.478041 10.050360 5.709919 15 C 5.706746 6.850640 3.165546 10.352493 6.719648 16 C 4.741020 6.423315 1.301393 8.886040 6.000181 17 C 6.087795 8.068877 2.308038 7.753326 7.405072 18 C 5.291410 7.393447 1.381205 6.860457 6.598348 19 C 8.286411 10.449451 6.488661 1.157800 9.171241 20 C 5.678578 7.904984 2.466499 5.386240 6.910556 21 C 6.593797 8.840142 3.731542 4.830830 7.790167 22 C 7.315513 9.569831 4.876906 3.508051 8.409596 23 C 7.228567 9.448611 5.082840 2.596128 8.229070 24 C 6.402980 8.578110 4.250880 3.509153 7.398303 25 C 5.572264 7.763819 2.869476 4.832730 6.694507 26 C 3.974790 4.258979 4.436164 11.377583 4.571690 27 C 4.318620 4.307255 5.220212 11.593877 4.644877 28 C 5.384458 4.840101 6.568737 12.923464 5.462023 29 C 6.077288 5.305160 7.225929 13.985104 6.143820 30 C 5.838425 5.262085 6.684976 13.814222 6.087938 31 C 4.854492 4.757388 5.348729 12.572541 5.350171 32 H 2.099379 2.151779 6.388400 9.748217 1.080648 33 H 3.230186 2.150226 6.131356 12.296066 3.149486 34 H 3.196851 4.953869 1.989101 8.185389 4.315652 35 H 5.108314 6.105177 3.321277 10.944461 6.143881 36 H 6.963873 8.968257 3.350659 7.705473 8.270255 37 H 6.962634 9.159895 4.068340 5.637024 8.184453 38 H 8.148834 10.386781 5.836382 3.486446 9.215169 39 H 6.656637 8.724380 4.893689 3.488568 7.530204 40 H 5.151431 7.234514 2.520583 5.648860 6.243884 41 H 4.115232 4.381575 4.989542 10.819224 4.448701 42 H 7.014189 6.012392 8.301161 14.995926 6.952476 43 H 6.635108 5.943176 7.431673 14.705208 6.862534 44 H 3.262831 3.973284 4.035722 10.906568 4.128596 45 H 2.517043 4.195413 2.730796 9.136797 3.752601 46 H 5.578994 6.864235 2.969667 9.615373 6.578058 47 H 6.621087 7.852121 3.465563 10.532020 7.696648 48 H 6.030031 6.830245 4.170470 11.310909 6.892783 11 12 13 14 15 11 C 0.000000 12 C 2.526196 0.000000 13 C 3.337451 1.550170 0.000000 14 C 4.755681 2.547985 1.560060 0.000000 15 C 5.825999 3.914211 2.550752 1.534577 0.000000 16 C 5.433959 2.956610 2.519085 1.506594 2.483368 17 C 7.215277 4.762292 4.811549 3.914158 4.678279 18 C 6.676631 4.354648 4.269940 3.670101 4.345209 19 C 10.405523 8.932875 8.939956 8.923901 9.256562 20 C 7.401375 5.332696 5.288853 4.937122 5.476654 21 C 8.389595 6.364586 6.525111 6.143604 6.766527 22 C 9.275365 7.444715 7.595367 7.343216 7.880843 23 C 9.276420 7.635797 7.630924 7.538008 7.919849 24 C 8.393945 6.804122 6.610723 6.600954 6.860496 25 C 7.410588 5.606988 5.353570 5.237970 5.549772 26 C 3.204839 2.506216 1.524008 2.531159 3.007447 27 C 3.585779 3.567370 2.536667 3.624139 3.676925 28 C 4.216060 4.697441 3.806866 4.769542 4.686280 29 C 4.522003 5.053058 4.347782 5.121565 5.140123 30 C 4.220693 4.367318 3.843092 4.414620 4.682508 31 C 3.565545 3.090522 2.553928 3.112108 3.645292 32 H 3.131690 4.459109 5.181264 6.615919 7.564973 33 H 1.081526 2.858230 3.533795 4.812065 5.838692 34 H 4.330564 2.639192 1.931184 2.516928 3.080899 35 H 4.882053 2.764150 2.165461 1.093078 2.160175 36 H 8.138573 5.719216 5.869585 4.950120 5.679302 37 H 8.625029 6.510569 6.806974 6.303871 7.043741 38 H 10.114041 8.304084 8.555260 8.274766 8.862243 39 H 8.648687 7.269394 6.960605 7.081616 7.203307 40 H 6.857483 5.126989 4.641924 4.613482 4.772112 41 H 3.893025 3.818176 2.738815 3.875535 3.820469 42 H 5.345592 6.097971 5.430693 6.173529 6.109567 43 H 4.877122 5.043948 4.688095 5.085035 5.399727 44 H 2.739811 1.091309 2.188556 2.812823 4.236294 45 H 3.312782 1.091497 2.178737 2.764246 4.187536 46 H 5.995619 4.196729 2.768768 2.164384 1.091919 47 H 6.786049 4.711300 3.502286 2.170087 1.092080 48 H 5.787710 4.240021 2.811285 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737537 6.609163 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715905 3.024819 2.502026 3.721409 1.400894 22 C 5.973021 4.402658 3.774264 2.455102 2.421011 23 C 6.315638 5.195994 4.264347 1.438328 2.790114 24 C 5.539663 4.938892 3.764966 2.455422 2.420930 25 C 4.155423 3.758400 2.487088 3.722705 1.400266 26 C 3.861098 6.236581 5.760363 10.324592 6.780059 27 C 4.887743 7.254510 6.588928 10.604581 7.422734 28 C 6.137824 8.539377 7.938890 11.952577 8.804186 29 C 6.574855 8.973959 8.562235 12.974735 9.576886 30 C 5.853879 8.177500 7.947015 12.754524 9.093685 31 C 4.505685 6.812044 6.585291 11.493611 7.752666 32 H 6.794401 8.027918 7.129970 8.996458 7.234734 33 H 5.689542 7.596736 7.198251 11.304625 8.074381 34 H 2.498513 4.254641 3.238598 7.131611 3.837382 35 H 2.120639 4.258130 4.328280 9.804372 5.703437 36 H 3.489110 1.079825 2.209507 6.601055 2.936011 37 H 4.817912 2.735739 2.724553 4.588809 2.160536 38 H 6.862120 5.069350 4.649797 2.672808 3.405716 39 H 6.185193 5.879156 4.636419 2.673509 3.405666 40 H 3.775453 4.026348 2.685158 4.598349 2.150295 41 H 4.926459 7.183799 6.342027 9.873599 6.990623 42 H 7.640132 10.040747 9.640469 14.000263 10.650485 43 H 6.487054 8.716790 8.629858 13.627484 9.850510 44 H 3.345119 5.071547 4.942249 9.817358 6.063216 45 H 2.569444 3.921456 3.503309 8.052675 4.427179 46 H 2.756640 4.792206 4.175587 8.556139 5.070441 47 H 2.695588 4.495192 4.396654 9.427669 5.582068 48 H 3.437608 5.711952 5.399999 10.231246 6.522194 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428474 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039693 9.088888 9.052716 7.960456 6.744969 27 C 8.742977 9.662092 9.429794 8.224153 7.130926 28 C 10.124840 11.048123 10.798522 9.574738 8.501743 29 C 10.856413 11.878736 11.758061 10.592760 9.439716 30 C 10.305039 11.424546 11.465026 10.395868 9.157472 31 C 8.941636 10.082125 10.177899 9.157441 7.889941 32 H 8.031676 8.485592 8.196397 7.411224 6.896119 33 H 9.086043 10.059225 10.122976 9.227839 8.162491 34 H 5.161033 6.046577 5.877835 4.761870 3.580775 35 H 6.797577 8.069323 8.395014 7.546215 6.170062 36 H 2.925186 4.245391 5.260724 5.278616 4.282388 37 H 1.084724 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875633 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332243 9.136729 8.770688 7.509949 6.517909 42 H 11.935836 12.948630 12.801990 11.617403 10.484476 43 H 11.011476 12.183016 12.309365 11.289506 10.019145 44 H 7.008708 8.169515 8.490027 7.733596 6.498951 45 H 5.361567 6.453528 6.740593 6.028603 4.845826 46 H 6.427423 7.413050 7.282420 6.126834 4.895350 47 H 6.781935 7.935306 8.076658 7.110687 5.798466 48 H 7.826851 8.927770 8.917586 7.806781 6.524804 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540754 5.471657 6.257545 7.030335 7.084569 33 H 3.038484 3.522526 3.890534 3.874900 3.430497 34 H 3.200153 3.616440 5.002470 5.883954 5.639437 35 H 2.741852 4.021309 4.968898 5.020344 4.064573 36 H 7.287543 8.328405 9.606746 10.007805 9.164813 37 H 8.326320 9.168245 10.531905 11.147195 10.472149 38 H 10.062368 10.680518 12.066669 12.865768 12.364958 39 H 8.198401 8.280133 9.582952 10.695550 10.638778 40 H 5.936267 6.206542 7.557971 8.548054 8.358916 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166664 1.083613 44 H 2.743358 3.986074 4.912567 4.963869 4.030676 45 H 3.457080 4.471200 5.688120 6.112648 5.416166 46 H 3.348599 3.696525 4.803846 5.520234 5.293099 47 H 4.008416 4.732350 5.658981 5.992659 5.437894 48 H 2.668315 3.178570 3.940606 4.284065 3.914601 31 32 33 34 35 31 C 0.000000 32 H 6.387100 0.000000 33 H 2.975610 4.164453 0.000000 34 H 4.435081 4.943914 4.908544 0.000000 35 H 2.795155 7.125467 4.727471 3.521263 0.000000 36 H 7.803591 8.848415 8.522545 5.294943 5.201029 37 H 9.090467 8.495955 9.251857 5.689604 6.804101 38 H 11.009087 9.252753 10.899732 7.070255 8.938490 39 H 9.472681 7.447963 9.512775 5.041731 8.089530 40 H 7.147464 6.504878 7.574933 2.790691 5.628690 41 H 3.371744 5.127943 4.106744 3.184373 4.515703 42 H 3.388299 7.790147 4.636825 6.936790 6.027322 43 H 2.134360 7.878972 3.949422 6.557289 4.532512 44 H 2.796474 5.164341 2.700425 3.627726 2.583754 45 H 4.097986 4.600119 3.801251 2.521765 3.093851 46 H 4.290357 7.312746 6.170767 2.632704 3.062786 47 H 4.443582 8.541670 6.760769 3.904560 2.515627 48 H 3.114259 7.776418 5.645519 3.731963 2.484139 36 37 38 39 40 36 H 0.000000 37 H 2.306186 0.000000 38 H 4.709972 2.464869 0.000000 39 H 6.292945 4.959580 4.301173 0.000000 40 H 4.751894 4.297531 4.959421 2.479880 0.000000 41 H 8.260564 8.870283 10.178165 7.461154 5.545996 42 H 11.070018 12.230296 13.939942 11.681338 9.573534 43 H 9.652065 11.092715 13.090093 11.586800 9.265043 44 H 5.958043 7.006986 8.971793 8.262591 6.071582 45 H 4.827696 5.469923 7.274725 6.601252 4.537759 46 H 5.805248 6.863075 8.440591 6.354944 4.010051 47 H 5.388758 6.970712 8.869174 7.527271 5.132137 48 H 6.710786 8.106394 9.919719 8.072591 5.681666 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479967 5.961039 4.502699 0.000000 45 H 4.552114 7.167961 6.064815 1.778415 0.000000 46 H 3.525010 6.483669 6.129867 4.755634 4.375154 47 H 4.897468 6.913623 6.022618 4.918730 4.847413 48 H 3.518084 5.187042 4.626096 4.443802 4.750879 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361368 0.0722603 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9197166694 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000004 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1449. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2030 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2570. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2419 619. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 -0.000000042 -0.000003560 -0.000001591 2 9 -0.000001006 -0.000001378 -0.000000288 3 9 0.000001331 0.000003422 0.000001126 4 8 0.000000482 0.000000944 0.000000383 5 7 -0.000002193 0.000000753 0.000001077 6 7 -0.000002369 0.000001644 0.000001480 7 7 -0.000003184 0.000002346 0.000001981 8 7 0.000000709 -0.000001066 -0.000000696 9 7 0.000001270 0.000001225 0.000000191 10 6 -0.000002964 0.000002574 0.000002149 11 6 -0.000002870 0.000001602 0.000001650 12 6 -0.000001565 -0.000000304 0.000000308 13 6 -0.000000096 -0.000000022 0.000000070 14 6 0.000000672 -0.000001178 -0.000000744 15 6 0.000002167 -0.000000924 -0.000001088 16 6 0.000000566 -0.000001560 -0.000000848 17 6 0.000000111 -0.000002948 -0.000001360 18 6 0.000000434 -0.000001831 -0.000001043 19 6 0.000000972 0.000000735 -0.000000101 20 6 0.000000553 -0.000001156 -0.000000703 21 6 0.000000036 -0.000001783 -0.000000785 22 6 0.000000241 -0.000001206 -0.000000591 23 6 0.000000971 0.000000068 -0.000000215 24 6 0.000001455 0.000000757 -0.000000096 25 6 0.000001311 0.000000104 -0.000000368 26 6 0.000000026 0.000000501 0.000000163 27 6 0.000000666 0.000001771 0.000000576 28 6 0.000000788 0.000002227 0.000000749 29 6 0.000000253 0.000001501 0.000000600 30 6 -0.000000330 0.000000261 0.000000207 31 6 -0.000000429 -0.000000279 0.000000022 32 1 -0.000003189 0.000003301 0.000002483 33 1 -0.000002838 0.000001009 0.000001339 34 1 0.000000523 0.000000673 0.000000060 35 1 0.000000203 -0.000001954 -0.000000942 36 1 -0.000000083 -0.000003827 -0.000001687 37 1 -0.000000508 -0.000002742 -0.000001079 38 1 -0.000000202 -0.000001666 -0.000000695 39 1 0.000001976 0.000001719 0.000000141 40 1 0.000001678 0.000000619 -0.000000247 41 1 0.000001068 0.000002377 0.000000729 42 1 0.000000354 0.000001883 0.000000737 43 1 -0.000000746 -0.000000374 0.000000069 44 1 -0.000002103 -0.000000998 0.000000190 45 1 -0.000001722 -0.000000695 0.000000214 46 1 0.000002638 -0.000000176 -0.000000895 47 1 0.000002669 -0.000001782 -0.000001635 48 1 0.000002316 -0.000000604 -0.000000997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003827 RMS 0.000001445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000309 RMS 0.000000055 Search for a local minimum. Step number 81 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 81 DE= -4.05D-11 DEPred=-7.88D-12 R= 5.14D+00 Trust test= 5.14D+00 RLast= 2.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00143 0.00187 0.00294 0.00343 0.00676 Eigenvalues --- 0.00864 0.01000 0.01301 0.01486 0.01648 Eigenvalues --- 0.01727 0.01827 0.01917 0.02091 0.02102 Eigenvalues --- 0.02151 0.02161 0.02193 0.02198 0.02206 Eigenvalues --- 0.02209 0.02213 0.02228 0.02234 0.02242 Eigenvalues --- 0.02268 0.02273 0.02292 0.02317 0.02452 Eigenvalues --- 0.02490 0.02646 0.03049 0.03770 0.04584 Eigenvalues --- 0.04842 0.05144 0.05432 0.05544 0.05620 Eigenvalues --- 0.05667 0.06045 0.06641 0.06880 0.07533 Eigenvalues --- 0.07896 0.08420 0.08792 0.09519 0.12693 Eigenvalues --- 0.14988 0.15525 0.15951 0.15970 0.15986 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16014 Eigenvalues --- 0.16041 0.16056 0.16262 0.17140 0.17565 Eigenvalues --- 0.18876 0.19929 0.21838 0.22039 0.22078 Eigenvalues --- 0.22883 0.22983 0.23374 0.23719 0.24205 Eigenvalues --- 0.24608 0.24677 0.24948 0.24954 0.24990 Eigenvalues --- 0.25163 0.25662 0.25951 0.26310 0.27760 Eigenvalues --- 0.29191 0.29451 0.29714 0.30908 0.31568 Eigenvalues --- 0.33268 0.34217 0.34309 0.34578 0.34628 Eigenvalues --- 0.34720 0.34910 0.35018 0.35448 0.35473 Eigenvalues --- 0.35495 0.35529 0.35551 0.35596 0.35646 Eigenvalues --- 0.35741 0.35829 0.36115 0.36280 0.38045 Eigenvalues --- 0.38735 0.39623 0.40422 0.42445 0.42569 Eigenvalues --- 0.43183 0.43780 0.45836 0.46186 0.46709 Eigenvalues --- 0.46956 0.47109 0.47254 0.47588 0.47747 Eigenvalues --- 0.48077 0.49500 0.50521 0.52391 0.52603 Eigenvalues --- 0.53395 0.53889 0.54243 0.56502 0.60105 Eigenvalues --- 0.65035 0.68411 1.31008 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-8.67306805D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.40727 0.59273 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001147 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 0.00000 -0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 0.00000 -0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 -0.00000 -0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 -0.00000 -0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 -0.00000 -0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 0.00000 0.00000 -0.00000 0.00000 2.54744 R8 2.54279 0.00000 0.00000 0.00000 0.00000 2.54279 R9 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 -0.00000 0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 0.00000 -0.00000 0.00000 0.00000 2.56916 R12 2.49454 0.00000 0.00000 -0.00000 0.00000 2.49454 R13 2.45928 -0.00000 -0.00000 0.00000 -0.00000 2.45928 R14 2.61010 -0.00000 0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 0.00000 0.00000 -0.00000 -0.00000 2.04213 R17 2.04379 -0.00000 -0.00000 0.00000 0.00000 2.04379 R18 2.92940 0.00000 0.00000 -0.00000 0.00000 2.92940 R19 2.06227 0.00000 -0.00000 0.00000 -0.00000 2.06227 R20 2.06263 -0.00000 -0.00000 0.00000 0.00000 2.06263 R21 2.94809 -0.00000 -0.00000 0.00000 -0.00000 2.94809 R22 2.87996 0.00000 0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 -0.00000 0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 -0.00000 0.00000 -0.00000 -0.00000 2.84705 R25 2.06562 -0.00000 0.00000 -0.00000 -0.00000 2.06562 R26 2.06343 0.00000 0.00000 0.00000 0.00000 2.06343 R27 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R28 2.06416 -0.00000 -0.00000 -0.00000 -0.00000 2.06416 R29 2.58320 0.00000 -0.00000 0.00000 0.00000 2.58320 R30 2.04057 0.00000 -0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 -0.00000 -0.00000 0.00000 0.00000 2.78605 R32 2.71805 -0.00000 0.00000 -0.00000 -0.00000 2.71805 R33 2.64731 0.00000 0.00000 0.00000 0.00000 2.64731 R34 2.64612 0.00000 -0.00000 -0.00000 -0.00000 2.64612 R35 2.61895 0.00000 -0.00000 -0.00000 -0.00000 2.61895 R36 2.04983 0.00000 -0.00000 -0.00000 -0.00000 2.04983 R37 2.64540 -0.00000 0.00000 0.00000 0.00000 2.64540 R38 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 R39 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R40 2.62105 -0.00000 0.00000 0.00000 0.00000 2.62105 R41 2.04872 -0.00000 0.00000 -0.00000 0.00000 2.04872 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63477 0.00000 0.00000 0.00000 0.00000 2.63477 R44 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R45 2.62003 0.00000 0.00000 -0.00000 0.00000 2.62003 R46 2.04525 -0.00000 -0.00000 0.00000 0.00000 2.04525 R47 2.61831 0.00000 -0.00000 0.00000 0.00000 2.61831 R48 2.62919 -0.00000 -0.00000 -0.00000 -0.00000 2.62919 R49 2.04712 0.00000 -0.00000 0.00000 0.00000 2.04712 R50 2.61669 0.00000 -0.00000 0.00000 0.00000 2.61669 R51 2.04773 -0.00000 -0.00000 -0.00000 -0.00000 2.04773 A1 1.56221 -0.00000 -0.00000 0.00000 -0.00000 1.56220 A2 1.87019 -0.00000 -0.00000 0.00000 0.00000 1.87019 A3 1.91396 -0.00000 -0.00000 0.00000 -0.00000 1.91396 A4 2.11010 -0.00000 -0.00000 -0.00000 -0.00000 2.11010 A5 2.25696 0.00000 0.00000 0.00000 0.00000 2.25696 A6 1.79034 0.00000 0.00000 0.00000 0.00000 1.79034 A7 1.78701 0.00000 0.00000 0.00000 0.00000 1.78701 A8 1.95473 -0.00000 -0.00000 0.00000 0.00000 1.95474 A9 2.00678 -0.00000 -0.00000 -0.00000 -0.00000 2.00678 A10 2.12408 0.00000 -0.00000 0.00000 0.00000 2.12408 A11 2.15231 0.00000 0.00000 -0.00000 0.00000 2.15231 A12 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A13 2.14307 0.00000 -0.00000 -0.00000 -0.00000 2.14307 A14 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94488 -0.00000 0.00000 -0.00000 -0.00000 1.94488 A16 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A17 1.85871 -0.00000 -0.00000 -0.00000 -0.00000 1.85871 A18 1.93203 0.00000 0.00000 0.00000 0.00000 1.93203 A19 1.91832 -0.00000 -0.00000 0.00000 -0.00000 1.91832 A20 1.90455 -0.00000 0.00000 -0.00000 -0.00000 1.90455 A21 1.91323 -0.00000 -0.00000 -0.00000 -0.00000 1.91323 A22 1.93146 -0.00000 -0.00000 -0.00000 -0.00000 1.93146 A23 1.86668 0.00000 0.00000 0.00000 0.00000 1.86668 A24 1.92012 0.00000 -0.00000 0.00000 -0.00000 1.92012 A25 1.90626 -0.00000 0.00000 0.00000 0.00000 1.90626 A26 1.92525 -0.00000 -0.00000 -0.00000 -0.00000 1.92525 A27 1.93770 -0.00000 0.00000 -0.00000 -0.00000 1.93770 A28 1.92767 0.00000 -0.00000 -0.00000 -0.00000 1.92767 A29 1.88702 0.00000 0.00000 0.00000 0.00000 1.88702 A30 1.91087 0.00000 0.00000 0.00000 0.00000 1.91087 A31 1.91011 -0.00000 0.00000 0.00000 0.00000 1.91011 A32 1.88964 0.00000 0.00000 0.00000 0.00000 1.88964 A33 1.91705 0.00000 -0.00000 0.00000 0.00000 1.91705 A34 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A35 1.92856 0.00000 0.00000 -0.00000 -0.00000 1.92856 A36 1.90015 0.00000 -0.00000 -0.00000 -0.00000 1.90015 A37 1.89871 0.00000 0.00000 0.00000 0.00000 1.89871 A38 1.89408 0.00000 -0.00000 0.00000 0.00000 1.89408 A39 1.98777 0.00000 0.00000 -0.00000 0.00000 1.98777 A40 2.13580 0.00000 -0.00000 0.00000 0.00000 2.13580 A41 2.15943 -0.00000 0.00000 -0.00000 -0.00000 2.15943 A42 1.92602 -0.00000 0.00000 0.00000 0.00000 1.92602 A43 2.11004 0.00000 -0.00000 -0.00000 -0.00000 2.11003 A44 2.24687 0.00000 0.00000 0.00000 0.00000 2.24687 A45 1.99397 0.00000 -0.00000 -0.00000 -0.00000 1.99397 A46 2.08477 -0.00000 -0.00000 -0.00000 -0.00000 2.08477 A47 2.20435 -0.00000 0.00000 0.00000 0.00000 2.20435 A48 2.11087 -0.00000 -0.00000 0.00000 0.00000 2.11087 A49 2.09072 0.00000 0.00000 -0.00000 0.00000 2.09072 A50 2.08159 0.00000 -0.00000 -0.00000 -0.00000 2.08159 A51 2.10532 -0.00000 0.00000 0.00000 0.00000 2.10532 A52 2.09789 0.00000 0.00000 0.00000 0.00000 2.09789 A53 2.07982 0.00000 -0.00000 -0.00000 -0.00000 2.07982 A54 2.08665 -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 0.000011 0.000004 NO Predicted change in Energy=-8.559069D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963047 7.943674 6.660948 2 9 0 -2.017631 10.800371 2.891123 3 9 0 2.343930 9.541025 -0.062674 4 8 0 1.107469 8.410681 4.434448 5 7 0 1.136143 11.165385 5.059628 6 7 0 2.178839 10.894606 5.869996 7 7 0 2.712411 12.542387 4.419271 8 7 0 -0.481840 7.355697 6.489845 9 7 0 3.710793 4.229997 12.044735 10 6 0 3.096919 11.744535 5.450742 11 6 0 1.473343 12.143691 4.199501 12 6 0 -0.086402 10.390984 5.135922 13 6 0 -0.045356 9.171872 4.179310 14 6 0 -1.329323 8.305117 4.363567 15 6 0 -1.300532 7.076318 3.444791 16 6 0 -1.461615 7.858350 5.796300 17 6 0 -2.194838 7.254292 8.033346 18 6 0 -0.875557 7.013312 7.768706 19 6 0 2.937359 4.702959 11.324592 20 6 0 0.107872 6.426484 8.697201 21 6 0 -0.142395 6.376779 10.074662 22 6 0 0.779885 5.809647 10.939790 23 6 0 1.975702 5.289828 10.430394 24 6 0 2.242076 5.342116 9.058062 25 6 0 1.310291 5.908323 8.200768 26 6 0 0.057527 9.665800 2.741238 27 6 0 1.171733 9.358328 1.961517 28 6 0 1.260270 9.850194 0.668263 29 6 0 0.278756 10.647965 0.102631 30 6 0 -0.837669 10.960964 0.871630 31 6 0 -0.925921 10.468047 2.162608 32 1 0 4.074864 11.795191 5.907751 33 1 0 0.791957 12.527165 3.452266 34 1 0 0.984172 7.984371 5.301532 35 1 0 -2.195669 8.924075 4.116269 36 1 0 -2.751490 7.048901 8.935552 37 1 0 -1.056083 6.799211 10.478828 38 1 0 0.585239 5.774239 12.005614 39 1 0 3.171142 4.938434 8.671754 40 1 0 1.505869 5.946607 7.135441 41 1 0 1.964092 8.743470 2.368316 42 1 0 0.391093 11.011733 -0.911550 43 1 0 -1.638648 11.580990 0.486640 44 1 0 -0.933322 11.037689 4.900436 45 1 0 -0.173317 10.049994 6.169139 46 1 0 -0.411207 6.478189 3.653670 47 1 0 -2.187142 6.460167 3.608861 48 1 0 -1.280107 7.382854 2.396579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823496 0.000000 3 F 8.713359 5.416095 0.000000 4 O 4.663099 4.225958 4.799023 0.000000 5 N 5.454082 3.844729 5.507747 2.824901 0.000000 6 N 5.981019 5.147128 6.087365 3.062436 1.348047 7 N 7.640950 5.267177 5.406642 4.432501 2.188793 8 N 2.555656 5.212987 7.462984 2.804202 4.379168 9 N 9.344341 12.640146 13.291527 9.064871 10.174485 10 C 7.254952 5.796698 5.984998 4.013147 2.081592 11 C 6.586382 3.962734 5.069313 3.758248 1.345588 12 C 4.073097 2.989376 5.801237 2.416401 1.449184 13 C 4.022427 2.863791 4.882559 1.404818 2.478910 14 C 2.842122 2.977944 5.883185 2.440107 3.839812 15 C 3.722893 3.832669 5.626650 2.925477 5.026485 16 C 1.734703 4.171894 7.186177 2.959713 4.269369 17 C 1.717227 6.248884 9.559033 5.019416 5.935915 18 C 2.539747 6.279886 8.836568 4.123385 5.350303 19 C 8.189420 11.526221 12.386640 8.035532 9.179166 20 C 3.984813 7.573585 9.562202 4.807004 6.061885 21 C 4.697306 8.642217 10.906871 6.124617 7.050955 22 C 6.072240 9.874941 11.722782 7.013712 7.961604 23 C 6.755950 10.156447 11.327522 6.815051 8.004509 24 C 6.293454 9.271936 10.041366 5.664029 7.149897 25 C 4.977460 7.949813 9.085670 4.526378 6.126482 26 C 5.239630 2.369810 3.620100 2.354711 2.964304 27 C 6.417345 3.621561 2.346225 2.649067 3.586784 28 C 7.575190 4.072908 1.343195 4.034811 4.585763 29 C 7.799616 3.615565 2.348954 4.945387 5.057140 30 C 6.865674 2.344451 3.607177 4.793869 4.634334 31 C 5.545936 1.353885 4.062410 3.678136 3.623688 32 H 8.058144 6.870823 6.612365 4.736134 3.122827 33 H 6.738255 3.345218 4.866257 4.243780 2.134601 34 H 4.174950 4.769775 5.748636 0.974052 3.193816 35 H 2.832923 2.247925 6.200979 3.357905 4.124848 36 H 2.453405 7.151727 10.636825 6.083251 6.861626 37 H 4.418429 8.631752 11.410561 6.619088 7.296373 38 H 6.772166 10.728975 12.764218 8.034059 8.809919 39 H 7.120609 9.731463 9.907490 5.854059 7.480882 40 H 4.917787 7.347674 8.089193 3.677736 5.628618 41 H 6.583545 4.512016 2.586519 2.261295 3.714073 42 H 8.832099 4.506323 2.587884 5.988186 6.019442 43 H 7.287399 2.556273 4.508229 5.759966 5.365111 44 H 4.097819 2.295514 6.132931 3.359039 2.079503 45 H 3.530022 3.835356 6.740258 2.708673 2.046900 46 H 4.207524 4.673685 5.548238 2.578859 5.132330 47 H 3.481100 4.402414 6.595640 3.916703 5.940373 48 H 4.618620 3.530997 4.882547 3.303007 5.218969 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470716 6.433683 0.000000 9 N 9.213648 11.324324 7.629219 0.000000 10 C 1.319479 1.359539 5.757530 10.016280 0.000000 11 C 2.201929 1.320056 5.656263 11.365758 2.088283 12 C 2.433889 3.602149 3.347006 10.005406 3.473433 13 C 3.282267 4.361563 2.971125 10.019766 4.255470 14 C 4.613240 5.856038 2.478041 10.050360 5.709918 15 C 5.706747 6.850638 3.165543 10.352486 6.719647 16 C 4.741010 6.423309 1.301393 8.886040 6.000172 17 C 6.087776 8.068866 2.308038 7.753327 7.405053 18 C 5.291396 7.393436 1.381205 6.860457 6.598332 19 C 8.286402 10.449435 6.488661 1.157800 9.171225 20 C 5.678565 7.904971 2.466499 5.386240 6.910539 21 C 6.593793 8.840141 3.731544 4.830830 7.790160 22 C 7.315510 9.569828 4.876908 3.508051 8.409588 23 C 7.228557 9.448596 5.082840 2.596128 8.229053 24 C 6.402961 8.578083 4.250879 3.509153 7.398276 25 C 5.572243 7.763792 2.869474 4.832730 6.694479 26 C 3.974802 4.258985 4.436164 11.377582 4.571701 27 C 4.318637 4.307259 5.220210 11.593874 4.644891 28 C 5.384477 4.840111 6.568735 12.923460 5.462043 29 C 6.077306 5.305176 7.225928 13.985101 6.143842 30 C 5.838440 5.262102 6.684976 13.814222 6.087958 31 C 4.854504 4.757402 5.348729 12.572542 5.350185 32 H 2.099379 2.151779 6.388387 9.748194 1.080648 33 H 3.230186 2.150226 6.131356 12.296061 3.149486 34 H 3.196849 4.953858 1.989098 8.185388 4.315645 35 H 5.108313 6.105182 3.321277 10.944462 6.143882 36 H 6.963851 8.968244 3.350659 7.705475 8.270233 37 H 6.962637 9.159905 4.068344 5.637023 8.184455 38 H 8.148836 10.386785 5.836384 3.486446 9.215168 39 H 6.656613 8.724343 4.893686 3.488568 7.530169 40 H 5.151401 7.234476 2.520579 5.648859 6.243846 41 H 4.115248 4.381572 4.989539 10.819219 4.448712 42 H 7.014209 6.012410 8.301160 14.995922 6.952500 43 H 6.635122 5.943197 7.431674 14.705210 6.862554 44 H 3.262830 3.973286 4.035731 10.906580 4.128596 45 H 2.517040 4.195413 2.730801 9.136810 3.752599 46 H 5.578994 6.864228 2.969663 9.615364 6.578055 47 H 6.621085 7.852120 3.465559 10.532012 7.696646 48 H 6.030036 6.830246 4.170467 11.310902 6.892788 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337449 1.550170 0.000000 14 C 4.755681 2.547985 1.560060 0.000000 15 C 5.825997 3.914211 2.550751 1.534577 0.000000 16 C 5.433957 2.956610 2.519085 1.506594 2.483368 17 C 7.215272 4.762290 4.811547 3.914158 4.678279 18 C 6.676627 4.354651 4.269940 3.670101 4.345206 19 C 10.405516 8.932883 8.939958 8.923900 9.256556 20 C 7.401369 5.332701 5.288854 4.937122 5.476650 21 C 8.389601 6.364600 6.525117 6.143606 6.766523 22 C 9.275370 7.444728 7.595372 7.343217 7.880837 23 C 9.276413 7.635804 7.630925 7.538008 7.919843 24 C 8.393926 6.804121 6.610719 6.600951 6.860491 25 C 7.410569 5.606985 5.353565 5.237967 5.549768 26 C 3.204842 2.506216 1.524008 2.531158 3.007446 27 C 3.585777 3.567371 2.536667 3.624139 3.676924 28 C 4.216061 4.697442 3.806866 4.769542 4.686278 29 C 4.522011 5.053059 4.347782 5.121565 5.140121 30 C 4.220704 4.367318 3.843092 4.414620 4.682508 31 C 3.565555 3.090522 2.553927 3.112108 3.645292 32 H 3.131690 4.459109 5.181267 6.615917 7.564973 33 H 1.081526 2.858230 3.533790 4.812066 5.838690 34 H 4.330555 2.639193 1.931184 2.516926 3.080896 35 H 4.882059 2.764149 2.165461 1.093078 2.160176 36 H 8.138567 5.719213 5.869583 4.950120 5.679304 37 H 8.625046 6.510588 6.806984 6.303875 7.043737 38 H 10.114053 8.304102 8.555268 8.274768 8.862237 39 H 8.648659 7.269388 6.960598 7.081611 7.203302 40 H 6.857453 5.126977 4.641912 4.613477 4.772110 41 H 3.893017 3.818177 2.738816 3.875534 3.820467 42 H 5.345600 6.097972 5.430693 6.173529 6.109566 43 H 4.877136 5.043948 4.688095 5.085036 5.399727 44 H 2.739814 1.091309 2.188556 2.812827 4.236297 45 H 3.312783 1.091497 2.178737 2.764243 4.187534 46 H 5.995613 4.196729 2.768767 2.164384 1.091919 47 H 6.786049 4.711300 3.502286 2.170087 1.092080 48 H 5.787710 4.240021 2.811285 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737537 6.609164 5.702664 0.000000 20 C 3.595658 2.535438 1.474314 4.228442 0.000000 21 C 4.715907 3.024818 2.502026 3.721409 1.400894 22 C 5.973022 4.402657 3.774264 2.455102 2.421011 23 C 6.315638 5.195995 4.264347 1.438328 2.790114 24 C 5.539662 4.938893 3.764966 2.455422 2.420930 25 C 4.155422 3.758402 2.487088 3.722705 1.400266 26 C 3.861097 6.236580 5.760362 10.324591 6.780058 27 C 4.887742 7.254508 6.588926 10.604578 7.422732 28 C 6.137823 8.539376 7.938889 11.952573 8.804184 29 C 6.574854 8.973959 8.562234 12.974732 9.576885 30 C 5.853879 8.177500 7.947016 12.754524 9.093685 31 C 4.505685 6.812044 6.585291 11.493612 7.752667 32 H 6.794390 8.027894 7.129949 8.996434 7.234712 33 H 5.689544 7.596738 7.198252 11.304621 8.074380 34 H 2.498509 4.254636 3.238594 7.131610 3.837379 35 H 2.120639 4.258130 4.328280 9.804373 5.703437 36 H 3.489110 1.079825 2.209507 6.601057 2.936012 37 H 4.817915 2.735735 2.724553 4.588809 2.160536 38 H 6.862122 5.069349 4.649797 2.672808 3.405717 39 H 6.185191 5.879158 4.636419 2.673509 3.405666 40 H 3.775450 4.026352 2.685158 4.598349 2.150295 41 H 4.926457 7.183796 6.342024 9.873594 6.990619 42 H 7.640131 10.040746 9.640468 14.000260 10.650484 43 H 6.487055 8.716791 8.629860 13.627485 9.850511 44 H 3.345125 5.071553 4.942259 9.817370 6.063227 45 H 2.569440 3.921449 3.503311 8.052688 4.427187 46 H 2.756640 4.792206 4.175584 8.556131 5.070436 47 H 2.695589 4.495194 4.396651 9.427662 5.582063 48 H 3.437607 5.711953 5.399998 10.231240 6.522190 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791004 2.428474 1.398923 0.000000 25 C 2.416862 2.791649 2.407601 1.387000 0.000000 26 C 8.039698 9.088892 9.052715 7.960450 6.744962 27 C 8.742980 9.662094 9.429791 8.224144 7.130918 28 C 10.124842 11.048125 10.798518 9.574730 8.501734 29 C 10.856418 11.878740 11.758059 10.592753 9.439708 30 C 10.305046 11.424552 11.465026 10.395863 9.157466 31 C 8.941643 10.082131 10.177900 9.157437 7.889936 32 H 8.031663 8.485577 8.196373 7.411191 6.896086 33 H 9.086055 10.059234 10.122972 9.227823 8.162475 34 H 5.161035 6.046578 5.877833 4.761865 3.580768 35 H 6.797581 8.069326 8.395015 7.546213 6.170060 36 H 2.925183 4.245389 5.260726 5.278620 4.282392 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875633 39 H 3.875114 3.408974 2.155312 1.084138 2.150646 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332244 9.136729 8.770683 7.509939 6.517899 42 H 11.935840 12.948634 12.801988 11.617395 10.484468 43 H 11.011483 12.183023 12.309366 11.289502 10.019140 44 H 7.008728 8.169535 8.490040 7.733600 6.498953 45 H 5.361583 6.453545 6.740605 6.028608 4.845827 46 H 6.427417 7.413042 7.282412 6.126828 4.895345 47 H 6.781927 7.935298 8.076651 7.110683 5.798464 48 H 7.826847 8.927766 8.917580 7.806775 6.524800 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540767 5.471676 6.257571 7.030362 7.084591 33 H 3.038479 3.522512 3.890522 3.874897 3.430503 34 H 3.200153 3.616440 5.002470 5.883954 5.639436 35 H 2.741853 4.021309 4.968899 5.020345 4.064574 36 H 7.287542 8.328403 9.606744 10.007804 9.164813 37 H 8.326330 9.168252 10.531913 11.147205 10.472161 38 H 10.062375 10.680523 12.066674 12.865775 12.364967 39 H 8.198391 8.280120 9.582938 10.695537 10.638768 40 H 5.936254 6.206527 7.557957 8.548040 8.358904 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166664 1.083613 44 H 2.743355 3.986071 4.912563 4.963864 4.030672 45 H 3.457080 4.471202 5.688122 6.112648 5.416165 46 H 3.348598 3.696523 4.803843 5.520232 5.293098 47 H 4.008415 4.732348 5.658980 5.992658 5.437893 48 H 2.668314 3.178568 3.940604 4.284064 3.914600 31 32 33 34 35 31 C 0.000000 32 H 6.387116 0.000000 33 H 2.975616 4.164453 0.000000 34 H 4.435081 4.943908 4.908534 0.000000 35 H 2.795156 7.125468 4.727480 3.521261 0.000000 36 H 7.803591 8.848387 8.522547 5.294938 5.201029 37 H 9.090479 8.495950 9.251880 5.689608 6.804107 38 H 11.009097 9.252745 10.899748 7.070258 8.938495 39 H 9.472672 7.447922 9.512750 5.041723 8.089527 40 H 7.147453 6.504836 7.574905 2.790676 5.628685 41 H 3.371744 5.127959 4.106726 3.184373 4.515703 42 H 3.388299 7.790176 4.636822 6.936790 6.027322 43 H 2.134360 7.878994 3.949434 6.557289 4.532513 44 H 2.796471 5.164341 2.700429 3.627728 2.583758 45 H 4.097984 4.600117 3.801254 2.521769 3.093845 46 H 4.290356 7.312743 6.170759 2.632701 3.062786 47 H 4.443582 8.541668 6.760770 3.904557 2.515627 48 H 3.114258 7.776423 5.645516 3.731961 2.484139 36 37 38 39 40 36 H 0.000000 37 H 2.306177 0.000000 38 H 4.709968 2.464869 0.000000 39 H 6.292950 4.959580 4.301173 0.000000 40 H 4.751900 4.297531 4.959421 2.479880 0.000000 41 H 8.260561 8.870288 10.178167 7.461140 5.545980 42 H 11.070018 12.230306 13.939949 11.681325 9.573521 43 H 9.652065 11.092728 13.090103 11.586791 9.265032 44 H 5.958047 7.007013 8.971817 8.262589 6.071575 45 H 4.827688 5.469944 7.274746 6.601252 4.537751 46 H 5.805249 6.863068 8.440582 6.354938 4.010049 47 H 5.388760 6.970703 8.869164 7.527269 5.132139 48 H 6.710787 8.106391 9.919714 8.072585 5.681662 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479965 5.961035 4.502694 0.000000 45 H 4.552118 7.167961 6.064812 1.778415 0.000000 46 H 3.525007 6.483667 6.129867 4.755636 4.375153 47 H 4.897466 6.913621 6.022618 4.918734 4.847409 48 H 3.518082 5.187041 4.626096 4.443802 4.750877 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361366 0.0722604 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9198158402 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000018 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 406. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2261 263. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 406. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1630 132. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000057 -0.000003385 -0.000001532 2 9 -0.000001030 -0.000001419 -0.000000316 3 9 0.000001357 0.000003431 0.000001114 4 8 0.000000537 0.000001006 0.000000276 5 7 -0.000002302 0.000000893 0.000001138 6 7 -0.000002307 0.000001473 0.000001362 7 7 -0.000003304 0.000002582 0.000002275 8 7 0.000000700 -0.000000999 -0.000000617 9 7 0.000001204 0.000001228 0.000000170 10 6 -0.000002909 0.000002523 0.000001964 11 6 -0.000002815 0.000001364 0.000001492 12 6 -0.000001582 -0.000000287 0.000000356 13 6 -0.000000065 -0.000000016 0.000000062 14 6 0.000000725 -0.000001137 -0.000000737 15 6 0.000002129 -0.000000947 -0.000001091 16 6 0.000000393 -0.000001781 -0.000000946 17 6 0.000000070 -0.000003150 -0.000001429 18 6 0.000000420 -0.000001732 -0.000000945 19 6 0.000001193 0.000000640 0.000000048 20 6 0.000000564 -0.000001137 -0.000000630 21 6 0.000000054 -0.000001725 -0.000000850 22 6 0.000000172 -0.000001107 -0.000000566 23 6 0.000000863 0.000000110 -0.000000242 24 6 0.000001420 0.000000711 -0.000000261 25 6 0.000001276 0.000000065 -0.000000368 26 6 0.000000076 0.000000552 0.000000181 27 6 0.000000682 0.000001757 0.000000582 28 6 0.000000749 0.000002228 0.000000769 29 6 0.000000271 0.000001501 0.000000583 30 6 -0.000000327 0.000000244 0.000000221 31 6 -0.000000412 -0.000000215 0.000000010 32 1 -0.000003189 0.000003291 0.000002476 33 1 -0.000002857 0.000001023 0.000001361 34 1 0.000000554 0.000000643 0.000000107 35 1 0.000000192 -0.000001934 -0.000000930 36 1 -0.000000067 -0.000003848 -0.000001701 37 1 -0.000000470 -0.000002691 -0.000001071 38 1 -0.000000165 -0.000001627 -0.000000664 39 1 0.000001979 0.000001654 0.000000147 40 1 0.000001664 0.000000574 -0.000000254 41 1 0.000001067 0.000002382 0.000000737 42 1 0.000000355 0.000001885 0.000000740 43 1 -0.000000754 -0.000000378 0.000000069 44 1 -0.000002087 -0.000001028 0.000000218 45 1 -0.000001699 -0.000000658 0.000000234 46 1 0.000002634 -0.000000161 -0.000000895 47 1 0.000002666 -0.000001788 -0.000001640 48 1 0.000002316 -0.000000610 -0.000001005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003848 RMS 0.000001442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000055 Search for a local minimum. Step number 82 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 82 DE= 1.91D-11 DEPred=-8.56D-12 R=-2.23D+00 Trust test=-2.23D+00 RLast= 4.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00153 0.00273 0.00339 0.00369 0.00687 Eigenvalues --- 0.00810 0.01003 0.01306 0.01407 0.01642 Eigenvalues --- 0.01728 0.01818 0.01909 0.02093 0.02101 Eigenvalues --- 0.02151 0.02161 0.02194 0.02198 0.02201 Eigenvalues --- 0.02208 0.02213 0.02223 0.02234 0.02242 Eigenvalues --- 0.02267 0.02273 0.02286 0.02310 0.02451 Eigenvalues --- 0.02489 0.02647 0.03047 0.03747 0.04571 Eigenvalues --- 0.04816 0.05135 0.05407 0.05549 0.05615 Eigenvalues --- 0.05666 0.06001 0.06652 0.06839 0.07367 Eigenvalues --- 0.07879 0.08451 0.08695 0.09476 0.12631 Eigenvalues --- 0.14839 0.15542 0.15919 0.15959 0.15987 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16010 Eigenvalues --- 0.16019 0.16062 0.16203 0.17160 0.17588 Eigenvalues --- 0.18896 0.19500 0.21861 0.21994 0.22063 Eigenvalues --- 0.22772 0.22959 0.23393 0.23707 0.24047 Eigenvalues --- 0.24574 0.24678 0.24926 0.24931 0.24997 Eigenvalues --- 0.25159 0.25643 0.25930 0.26070 0.27881 Eigenvalues --- 0.29207 0.29554 0.29621 0.30829 0.31457 Eigenvalues --- 0.33219 0.34206 0.34321 0.34547 0.34635 Eigenvalues --- 0.34703 0.34870 0.34955 0.35425 0.35486 Eigenvalues --- 0.35491 0.35532 0.35550 0.35585 0.35631 Eigenvalues --- 0.35723 0.35815 0.36108 0.36273 0.37776 Eigenvalues --- 0.38821 0.39498 0.40360 0.42437 0.42561 Eigenvalues --- 0.43227 0.43859 0.45836 0.45984 0.46505 Eigenvalues --- 0.46786 0.46952 0.47123 0.47444 0.47740 Eigenvalues --- 0.48047 0.49272 0.50435 0.52177 0.52428 Eigenvalues --- 0.53468 0.53956 0.54197 0.56481 0.60039 Eigenvalues --- 0.64970 0.68192 1.30659 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-8.38480404D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.52590446D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003433 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 -0.00000 0.00000 0.00000 0.00000 3.27811 R2 3.24509 -0.00000 0.00000 0.00000 0.00000 3.24509 R3 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R4 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 -0.00000 0.00000 0.00000 0.00000 2.65472 R6 1.84069 -0.00000 0.00000 0.00000 0.00000 1.84069 R7 2.54744 0.00000 0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 -0.00000 0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 -0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R11 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 0.00000 0.00000 0.00000 0.00000 2.45928 R14 2.61010 0.00000 0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 -0.00000 0.00000 -0.00000 -0.00000 2.18792 R16 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 R17 2.04379 0.00000 0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 -0.00000 0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 -0.00000 0.00000 0.00000 0.00000 2.06227 R20 2.06263 0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.94809 -0.00000 0.00000 0.00000 0.00000 2.94809 R22 2.87996 0.00000 0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 0.00000 0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 0.00000 0.00000 0.00000 0.00000 2.84705 R25 2.06562 -0.00000 0.00000 0.00000 0.00000 2.06562 R26 2.06343 0.00000 0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 -0.00000 0.00000 0.00000 0.00000 2.06373 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58320 -0.00000 0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 -0.00000 0.00000 -0.00000 -0.00000 2.78605 R32 2.71805 0.00000 0.00000 0.00000 0.00000 2.71805 R33 2.64731 -0.00000 0.00000 -0.00000 -0.00000 2.64731 R34 2.64612 0.00000 0.00000 -0.00000 -0.00000 2.64612 R35 2.61895 -0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04983 -0.00000 0.00000 0.00000 0.00000 2.04983 R37 2.64540 0.00000 0.00000 -0.00000 -0.00000 2.64540 R38 2.04852 0.00000 0.00000 -0.00000 -0.00000 2.04852 R39 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R40 2.62105 0.00000 0.00000 0.00000 0.00000 2.62105 R41 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63477 0.00000 0.00000 0.00000 0.00000 2.63477 R44 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R45 2.62003 0.00000 0.00000 -0.00000 -0.00000 2.62003 R46 2.04525 -0.00000 0.00000 -0.00000 -0.00000 2.04525 R47 2.61831 -0.00000 0.00000 0.00000 0.00000 2.61831 R48 2.62919 0.00000 0.00000 -0.00000 -0.00000 2.62919 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61669 0.00000 0.00000 0.00000 0.00000 2.61670 R51 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 A1 1.56220 0.00000 0.00000 -0.00000 -0.00000 1.56220 A2 1.87019 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.580504D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963055 7.943632 6.660927 2 9 0 -2.017624 10.800379 2.891140 3 9 0 2.343929 9.541049 -0.062675 4 8 0 1.107471 8.410661 4.434435 5 7 0 1.136149 11.165369 5.059630 6 7 0 2.178866 10.894573 5.869964 7 7 0 2.712391 12.542405 4.419278 8 7 0 -0.481839 7.355688 6.489839 9 7 0 3.710793 4.230041 12.044761 10 6 0 3.096929 11.744522 5.450714 11 6 0 1.473320 12.143707 4.199527 12 6 0 -0.086391 10.390962 5.135932 13 6 0 -0.045352 9.171860 4.179307 14 6 0 -1.329321 8.305106 4.363559 15 6 0 -1.300532 7.076313 3.444775 16 6 0 -1.461616 7.858331 5.796289 17 6 0 -2.194847 7.254254 8.033328 18 6 0 -0.875561 7.013295 7.768697 19 6 0 2.937358 4.702992 11.324611 20 6 0 0.107869 6.426480 8.697198 21 6 0 -0.142381 6.376827 10.074665 22 6 0 0.779900 5.809708 10.939800 23 6 0 1.975699 5.289847 10.430406 24 6 0 2.242056 5.342082 9.058068 25 6 0 1.310270 5.908279 8.200767 26 6 0 0.057530 9.665802 2.741241 27 6 0 1.171735 9.358335 1.961515 28 6 0 1.260271 9.850214 0.668266 29 6 0 0.278758 10.647993 0.102643 30 6 0 -0.837665 10.960988 0.871647 31 6 0 -0.925916 10.468058 2.162621 32 1 0 4.074886 11.795171 5.907701 33 1 0 0.791913 12.527197 3.452320 34 1 0 0.984179 7.984352 5.301520 35 1 0 -2.195665 8.924067 4.116264 36 1 0 -2.751501 7.048851 8.935529 37 1 0 -1.056054 6.799295 10.478828 38 1 0 0.585268 5.774342 12.005628 39 1 0 3.171109 4.938369 8.671763 40 1 0 1.505834 5.946523 7.135436 41 1 0 1.964092 8.743470 2.368306 42 1 0 0.391095 11.011771 -0.911534 43 1 0 -1.638642 11.581020 0.486664 44 1 0 -0.933315 11.037667 4.900459 45 1 0 -0.173294 10.049963 6.169147 46 1 0 -0.411211 6.478178 3.653654 47 1 0 -2.187146 6.460165 3.608837 48 1 0 -1.280101 7.382856 2.396565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823498 0.000000 3 F 8.713360 5.416095 0.000000 4 O 4.663107 4.225958 4.799021 0.000000 5 N 5.454102 3.844717 5.507736 2.824908 0.000000 6 N 5.981056 5.147114 6.087321 3.062425 1.348047 7 N 7.640968 5.267153 5.406645 4.432528 2.188793 8 N 2.555657 5.212981 7.462990 2.804204 4.379162 9 N 9.344339 12.640130 13.291544 9.064874 10.174460 10 C 7.254984 5.796678 5.984962 4.013153 2.081592 11 C 6.586391 3.962713 5.069334 3.758278 1.345587 12 C 4.073111 2.989376 5.801235 2.416401 1.449184 13 C 4.022434 2.863792 4.882559 1.404818 2.478910 14 C 2.842121 2.977946 5.883185 2.440106 3.839813 15 C 3.722883 3.832676 5.626654 2.925473 5.026486 16 C 1.734703 4.171892 7.186179 2.959716 4.269374 17 C 1.717227 6.248880 9.559037 5.019423 5.935928 18 C 2.539747 6.279878 8.836574 4.123390 5.350303 19 C 8.189418 11.526205 12.386656 8.035535 9.179143 20 C 3.984812 7.573574 9.562212 4.807008 6.061876 21 C 4.697306 8.642185 10.906865 6.124606 7.050911 22 C 6.072240 9.874910 11.722779 7.013703 7.961559 23 C 6.755949 10.156432 11.327536 6.815054 8.004489 24 C 6.293452 9.271940 10.041397 5.664048 7.149910 25 C 4.977457 7.949822 9.085700 4.526401 6.126505 26 C 5.239632 2.369810 3.620101 2.354710 2.964296 27 C 6.417347 3.621561 2.346225 2.649066 3.586776 28 C 7.575191 4.072907 1.343195 4.034810 4.585751 29 C 7.799616 3.615565 2.348954 4.945386 5.057125 30 C 6.865674 2.344451 3.607177 4.793868 4.634319 31 C 5.545937 1.353885 4.062410 3.678135 3.623675 32 H 8.058184 6.870802 6.612312 4.736135 3.122827 33 H 6.738251 3.345194 4.866315 4.243819 2.134601 34 H 4.174961 4.769775 5.748636 0.974052 3.193819 35 H 2.832923 2.247926 6.200977 3.357905 4.124847 36 H 2.453407 7.151726 10.636830 6.083259 6.861643 37 H 4.418430 8.631702 11.410538 6.619065 7.296305 38 H 6.772168 10.728932 12.764205 8.034043 8.809855 39 H 7.120606 9.731480 9.907537 5.854089 7.480915 40 H 4.917782 7.347702 8.089241 3.677782 5.628677 41 H 6.583549 4.512017 2.586519 2.261294 3.714069 42 H 8.832099 4.506323 2.587884 5.988185 6.019427 43 H 7.287399 2.556273 4.508229 5.759965 5.365095 44 H 4.097822 2.295515 6.132935 3.359039 2.079502 45 H 3.530049 3.835362 6.740253 2.708670 2.046901 46 H 4.207512 4.673694 5.548250 2.578857 5.132334 47 H 3.481086 4.402418 6.595642 3.916701 5.940374 48 H 4.618613 3.531007 4.882546 3.302998 5.218964 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470717 6.433690 0.000000 9 N 9.213627 11.324319 7.629220 0.000000 10 C 1.319479 1.359539 5.757538 10.016272 0.000000 11 C 2.201929 1.320056 5.656263 11.365742 2.088283 12 C 2.433890 3.602149 3.346989 10.005373 3.473434 13 C 3.282256 4.361572 2.971121 10.019759 4.255467 14 C 4.613239 5.856043 2.478042 10.050362 5.709920 15 C 5.706739 6.850648 3.165553 10.352507 6.719646 16 C 4.741023 6.423320 1.301393 8.886040 6.000187 17 C 6.087810 8.068883 2.308039 7.753325 7.405086 18 C 5.291411 7.393447 1.381204 6.860457 6.598351 19 C 8.286385 10.449432 6.488661 1.157800 9.171220 20 C 5.678569 7.904978 2.466499 5.386240 6.910551 21 C 6.593764 8.840105 3.731538 4.830830 7.790135 22 C 7.315476 9.569792 4.876903 3.508051 8.409560 23 C 7.228545 9.448596 5.082840 2.596128 8.229053 24 C 6.402980 8.578125 4.250884 3.509154 7.398314 25 C 5.572274 7.763841 2.869482 4.832730 6.694526 26 C 3.974777 4.258983 4.436162 11.377580 4.571681 27 C 4.318601 4.307264 5.220213 11.593881 4.644866 28 C 5.384437 4.840107 6.568738 12.923469 5.462008 29 C 6.077269 5.305158 7.225929 13.985105 6.143804 30 C 5.838410 5.262077 6.684974 13.814217 6.087924 31 C 4.854480 4.757383 5.348726 12.572534 5.350159 32 H 2.099379 2.151779 6.388399 9.748193 1.080648 33 H 3.230186 2.150227 6.131352 12.296045 3.149486 34 H 3.196841 4.953879 1.989103 8.185388 4.315652 35 H 5.108315 6.105178 3.321276 10.944460 6.143882 36 H 6.963892 8.968265 3.350659 7.705469 8.270272 37 H 6.962588 9.159838 4.068332 5.637024 8.184404 38 H 8.148786 10.386724 5.836378 3.486445 9.215118 39 H 6.656650 8.724414 4.893695 3.488568 7.530231 40 H 5.151465 7.234566 2.520593 5.648861 6.243931 41 H 4.115213 4.381591 4.989545 10.819232 4.448694 42 H 7.014170 6.012389 8.301162 14.995928 6.952458 43 H 6.635095 5.943164 7.431671 14.705201 6.862519 44 H 3.262835 3.973279 4.035707 10.906538 4.128595 45 H 2.517049 4.195412 2.730781 9.136765 3.752604 46 H 5.578985 6.864249 2.969673 9.615390 6.578059 47 H 6.621082 7.852128 3.465574 10.532045 7.696649 48 H 6.030017 6.830249 4.170474 11.310922 6.892776 11 12 13 14 15 11 C 0.000000 12 C 2.526196 0.000000 13 C 3.337461 1.550169 0.000000 14 C 4.755687 2.547985 1.560060 0.000000 15 C 5.826010 3.914211 2.550751 1.534577 0.000000 16 C 5.433962 2.956609 2.519085 1.506594 2.483368 17 C 7.215277 4.762292 4.811550 3.914158 4.678277 18 C 6.676626 4.354638 4.269937 3.670101 4.345212 19 C 10.405502 8.932851 8.939950 8.923902 9.256575 20 C 7.401364 5.332680 5.288849 4.937123 5.476662 21 C 8.389555 6.364550 6.525095 6.143600 6.766537 22 C 9.275325 7.444678 7.595351 7.343213 7.880855 23 C 9.276402 7.635774 7.630918 7.538009 7.919861 24 C 8.393955 6.804117 6.610729 6.600959 6.860506 25 C 7.410606 5.606990 5.353580 5.237976 5.549780 26 C 3.204851 2.506215 1.524007 2.531159 3.007449 27 C 3.585798 3.567369 2.536666 3.624139 3.676926 28 C 4.216076 4.697440 3.806866 4.769542 4.686282 29 C 4.522012 5.053058 4.347782 5.121566 5.140127 30 C 4.220693 4.367318 3.843092 4.414621 4.682514 31 C 3.565545 3.090521 2.553927 3.112109 3.645297 32 H 3.131690 4.459110 5.181261 6.615919 7.564968 33 H 1.081526 2.858228 3.533810 4.812073 5.838710 34 H 4.330575 2.639188 1.931184 2.516930 3.080899 35 H 4.882055 2.764153 2.165461 1.093078 2.160175 36 H 8.138574 5.719218 5.869587 4.950120 5.679300 37 H 8.624969 6.510519 6.806948 6.303860 7.043749 38 H 10.113984 8.304038 8.555239 8.274760 8.862256 39 H 8.648715 7.269400 6.960619 7.081625 7.203317 40 H 6.857529 5.127011 4.641948 4.613494 4.772117 41 H 3.893049 3.818176 2.738815 3.875534 3.820468 42 H 5.345600 6.097970 5.430693 6.173530 6.109571 43 H 4.877117 5.043947 4.688095 5.085037 5.399734 44 H 2.739803 1.091309 2.188555 2.812823 4.236295 45 H 3.312779 1.091497 2.178737 2.764249 4.187537 46 H 5.995636 4.196729 2.768770 2.164384 1.091919 47 H 6.786057 4.711301 3.502286 2.170087 1.092080 48 H 5.787719 4.240021 2.811282 2.173023 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737537 6.609162 5.702664 0.000000 20 C 3.595658 2.535436 1.474314 4.228441 0.000000 21 C 4.715902 3.024823 2.502025 3.721409 1.400894 22 C 5.973018 4.402660 3.774263 2.455102 2.421011 23 C 6.315638 5.195993 4.264346 1.438329 2.790113 24 C 5.539666 4.938888 3.764966 2.455422 2.420930 25 C 4.155427 3.758395 2.487087 3.722705 1.400266 26 C 3.861098 6.236582 5.760361 10.324589 6.780057 27 C 4.887744 7.254512 6.588929 10.604585 7.422736 28 C 6.137824 8.539378 7.938892 11.952582 8.804189 29 C 6.574855 8.973959 8.562234 12.974735 9.576886 30 C 5.853878 8.177499 7.947013 12.754520 9.093682 31 C 4.505684 6.812042 6.585287 11.493604 7.752662 32 H 6.794407 8.027937 7.129977 8.996438 7.234733 33 H 5.689543 7.596729 7.198243 11.304605 8.074368 34 H 2.498517 4.254647 3.238602 7.131610 3.837384 35 H 2.120639 4.258130 4.328279 9.804371 5.703436 36 H 3.489110 1.079825 2.209506 6.601052 2.936008 37 H 4.817904 2.735746 2.724552 4.588810 2.160535 38 H 6.862116 5.069355 4.649797 2.672808 3.405716 39 H 6.185197 5.879150 4.636419 2.673509 3.405666 40 H 3.775458 4.026340 2.685156 4.598350 2.150295 41 H 4.926460 7.183802 6.342030 9.873607 6.990628 42 H 7.640132 10.040746 9.640469 14.000265 10.650486 43 H 6.487053 8.716788 8.629855 13.627477 9.850505 44 H 3.345115 5.071542 4.942236 9.817329 6.063196 45 H 2.569445 3.921458 3.503297 8.052644 4.427158 46 H 2.756639 4.792202 4.175590 8.556155 5.070449 47 H 2.695591 4.495193 4.396663 9.427692 5.582083 48 H 3.437608 5.711951 5.400002 10.231258 6.522200 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428474 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039678 9.088875 9.052713 7.960466 6.744981 27 C 8.742968 9.662085 9.429797 8.224168 7.130943 28 C 10.124830 11.048115 10.798526 9.574755 8.501760 29 C 10.856400 11.878725 11.758062 10.592774 9.439731 30 C 10.305022 11.424530 11.465022 10.395877 9.157483 31 C 8.941618 10.082108 10.177893 9.157449 7.889951 32 H 8.031648 8.485559 8.196382 7.411237 6.896141 33 H 9.086001 10.059183 10.122958 9.227850 8.162508 34 H 5.161025 6.046570 5.877835 4.761880 3.580789 35 H 6.797569 8.069316 8.395012 7.546219 6.170068 36 H 2.925193 4.245394 5.260720 5.278607 4.282379 37 H 1.084724 2.136002 3.387079 3.875508 3.403375 38 H 2.149671 1.084031 2.156237 3.408798 3.875633 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397181 3.875420 3.392466 2.145667 1.083807 41 H 8.332238 9.136726 8.770695 7.509968 6.517929 42 H 11.935823 12.948619 12.801992 11.617418 10.484491 43 H 11.011456 12.182997 12.309359 11.289514 10.019155 44 H 7.008667 8.169474 8.490001 7.733588 6.498949 45 H 5.361525 6.453485 6.740564 6.028593 4.845823 46 H 6.427435 7.413064 7.282434 6.126845 4.895357 47 H 6.781957 7.935331 8.076679 7.110701 5.798476 48 H 7.826858 8.927780 8.917596 7.806790 6.524811 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540742 5.471640 6.257523 7.030313 7.084550 33 H 3.038509 3.522564 3.890572 3.874929 3.430511 34 H 3.200153 3.616440 5.002470 5.883954 5.639437 35 H 2.741851 4.021307 4.968896 5.020343 4.064572 36 H 7.287544 8.328407 9.606747 10.007806 9.164812 37 H 8.326294 9.168225 10.531884 11.147170 10.472120 38 H 10.062348 10.680504 12.066654 12.865748 12.364933 39 H 8.198419 8.280158 9.582979 10.695574 10.638797 40 H 5.936293 6.206573 7.558002 8.548082 8.358941 41 H 2.150525 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874755 3.381178 2.166664 1.083613 44 H 2.743357 3.986074 4.912567 4.963870 4.030676 45 H 3.457080 4.471199 5.688119 6.112647 5.416166 46 H 3.348606 3.696532 4.803854 5.520244 5.293110 47 H 4.008417 4.732350 5.658981 5.992660 5.437896 48 H 2.668315 3.178566 3.940605 4.284068 3.914608 31 32 33 34 35 31 C 0.000000 32 H 6.387086 0.000000 33 H 2.975620 4.164453 0.000000 34 H 4.435081 4.943912 4.908559 0.000000 35 H 2.795155 7.125468 4.727472 3.521265 0.000000 36 H 7.803591 8.848438 8.522538 5.294950 5.201030 37 H 9.090437 8.495912 9.251792 5.689589 6.804086 38 H 11.009062 9.252704 10.899672 7.070244 8.938481 39 H 9.472697 7.447992 9.512806 5.041747 8.089538 40 H 7.147488 6.504925 7.574979 2.790721 5.628701 41 H 3.371744 5.127927 4.106785 3.184373 4.515701 42 H 3.388299 7.790122 4.636852 6.936790 6.027320 43 H 2.134360 7.878953 3.949426 6.557289 4.532512 44 H 2.796474 5.164342 2.700411 3.627722 2.583756 45 H 4.097986 4.600124 3.801245 2.521760 3.093858 46 H 4.290366 7.312743 6.170792 2.632705 3.062786 47 H 4.443585 8.541669 6.760782 3.904565 2.515624 48 H 3.114265 7.776406 5.645539 3.731960 2.484140 36 37 38 39 40 36 H 0.000000 37 H 2.306206 0.000000 38 H 4.709980 2.464871 0.000000 39 H 6.292934 4.959580 4.301172 0.000000 40 H 4.751881 4.297530 4.959422 2.479881 0.000000 41 H 8.260567 8.870268 10.178156 7.461182 5.546029 42 H 11.070018 12.230271 13.939923 11.681364 9.573563 43 H 9.652063 11.092683 13.090066 11.586818 9.265066 44 H 5.958041 7.006929 8.971740 8.262595 6.071600 45 H 4.827701 5.469868 7.274673 6.601251 4.537776 46 H 5.805242 6.863085 8.440606 6.354954 4.010053 47 H 5.388757 6.970735 8.869202 7.527282 5.132138 48 H 6.710784 8.106399 9.919728 8.072601 5.681671 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479967 5.961040 4.502699 0.000000 45 H 4.552113 7.167960 6.064815 1.778415 0.000000 46 H 3.525015 6.483679 6.129878 4.755634 4.375153 47 H 4.897467 6.913624 6.022621 4.918730 4.847416 48 H 3.518076 5.187046 4.626106 4.443803 4.750879 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361367 0.0722604 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9197997769 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000065 -0.000003 -0.000004 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39945603. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2042. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2379 2206. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2042. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-15 for 3022 2456. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 -0.000000018 -0.000003430 -0.000001435 2 9 -0.000001066 -0.000001431 -0.000000251 3 9 0.000001272 0.000003442 0.000001188 4 8 0.000000583 0.000000901 0.000000463 5 7 -0.000002460 0.000000939 0.000001245 6 7 -0.000002332 0.000001625 0.000001722 7 7 -0.000003293 0.000002529 0.000002146 8 7 0.000000716 -0.000001047 -0.000000863 9 7 0.000001293 0.000001154 0.000000206 10 6 -0.000002985 0.000002472 0.000001874 11 6 -0.000002673 0.000001303 0.000001261 12 6 -0.000001398 -0.000000116 0.000000354 13 6 -0.000000121 -0.000000213 0.000000175 14 6 0.000000733 -0.000001055 -0.000000763 15 6 0.000002005 -0.000000970 -0.000001159 16 6 0.000000567 -0.000001765 -0.000000832 17 6 0.000000079 -0.000002944 -0.000001271 18 6 0.000000394 -0.000001801 -0.000001026 19 6 0.000000899 0.000000825 -0.000000167 20 6 0.000000500 -0.000001090 -0.000000807 21 6 0.000000026 -0.000001801 -0.000000606 22 6 -0.000000010 -0.000001082 -0.000000545 23 6 0.000001139 -0.000000045 -0.000000167 24 6 0.000001404 0.000000795 -0.000000268 25 6 0.000001489 0.000000078 -0.000000409 26 6 0.000000123 0.000000551 0.000000078 27 6 0.000000610 0.000001756 0.000000690 28 6 0.000000886 0.000002241 0.000000515 29 6 0.000000224 0.000001493 0.000000650 30 6 -0.000000357 0.000000241 0.000000253 31 6 -0.000000375 -0.000000273 -0.000000126 32 1 -0.000003224 0.000003292 0.000002533 33 1 -0.000002826 0.000001075 0.000001340 34 1 0.000000525 0.000000723 0.000000023 35 1 0.000000225 -0.000001937 -0.000000943 36 1 -0.000000145 -0.000003831 -0.000001700 37 1 -0.000000479 -0.000002780 -0.000001041 38 1 -0.000000230 -0.000001666 -0.000000675 39 1 0.000002016 0.000001686 0.000000108 40 1 0.000001724 0.000000587 -0.000000228 41 1 0.000001057 0.000002400 0.000000751 42 1 0.000000367 0.000001881 0.000000727 43 1 -0.000000775 -0.000000381 0.000000078 44 1 -0.000002057 -0.000001034 0.000000277 45 1 -0.000001773 -0.000000757 0.000000161 46 1 0.000002681 -0.000000168 -0.000000877 47 1 0.000002733 -0.000001748 -0.000001636 48 1 0.000002325 -0.000000625 -0.000001025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003831 RMS 0.000001446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000073 Search for a local minimum. Step number 83 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 83 DE= 2.00D-11 DEPred=-3.58D-11 R=-5.59D-01 Trust test=-5.59D-01 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 ITU= -1 1 0 Eigenvalues --- 0.00155 0.00246 0.00295 0.00348 0.00669 Eigenvalues --- 0.00851 0.01000 0.01301 0.01445 0.01642 Eigenvalues --- 0.01712 0.01820 0.01911 0.02093 0.02102 Eigenvalues --- 0.02151 0.02161 0.02194 0.02199 0.02203 Eigenvalues --- 0.02210 0.02214 0.02223 0.02234 0.02241 Eigenvalues --- 0.02268 0.02275 0.02290 0.02313 0.02447 Eigenvalues --- 0.02489 0.02653 0.03046 0.03777 0.04580 Eigenvalues --- 0.04894 0.05164 0.05415 0.05551 0.05608 Eigenvalues --- 0.05666 0.06022 0.06643 0.06872 0.07419 Eigenvalues --- 0.07877 0.08420 0.08748 0.09521 0.12718 Eigenvalues --- 0.14888 0.15545 0.15945 0.15976 0.15987 Eigenvalues --- 0.16001 0.16004 0.16004 0.16009 0.16013 Eigenvalues --- 0.16034 0.16057 0.16251 0.17204 0.17613 Eigenvalues --- 0.18872 0.19988 0.21836 0.22013 0.22081 Eigenvalues --- 0.22828 0.22948 0.23360 0.23708 0.24053 Eigenvalues --- 0.24601 0.24671 0.24930 0.24951 0.24992 Eigenvalues --- 0.25134 0.25629 0.25934 0.26379 0.27847 Eigenvalues --- 0.29162 0.29442 0.29666 0.30864 0.31379 Eigenvalues --- 0.33220 0.34009 0.34302 0.34557 0.34627 Eigenvalues --- 0.34724 0.34873 0.34978 0.35438 0.35479 Eigenvalues --- 0.35493 0.35538 0.35552 0.35594 0.35621 Eigenvalues --- 0.35728 0.35823 0.36108 0.36222 0.37951 Eigenvalues --- 0.38733 0.39679 0.40402 0.42448 0.42564 Eigenvalues --- 0.43185 0.43847 0.45835 0.46161 0.46670 Eigenvalues --- 0.46899 0.46938 0.47127 0.47486 0.47743 Eigenvalues --- 0.48056 0.49353 0.50506 0.52303 0.52464 Eigenvalues --- 0.53466 0.53971 0.54228 0.56571 0.60103 Eigenvalues --- 0.65000 0.68573 1.30779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-9.49339489D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.51422 0.48578 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001842 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 -0.00000 0.00000 0.00000 3.27811 R2 3.24509 -0.00000 -0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 0.00000 -0.00000 0.00000 0.00000 2.55847 R4 2.53827 -0.00000 -0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 0.00000 -0.00000 0.00000 0.00000 2.65472 R6 1.84069 -0.00000 -0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 0.00000 0.00000 0.00000 0.00000 2.54744 R8 2.54279 0.00000 0.00000 0.00000 0.00000 2.54279 R9 2.73856 -0.00000 -0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 -0.00000 -0.00000 0.00000 -0.00000 2.49345 R11 2.56916 0.00000 0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 -0.00000 -0.00000 0.00000 -0.00000 2.49454 R13 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0.00000 -0.00000 0.00000 -0.00022 D98 -3.13421 0.00000 0.00000 0.00000 0.00000 -3.13421 D99 3.13807 0.00000 0.00000 -0.00000 -0.00000 3.13807 D100 0.00408 -0.00000 0.00000 0.00000 0.00000 0.00408 D101 -3.11013 -0.00000 -0.00000 0.00000 -0.00000 -3.11013 D102 0.02546 -0.00000 -0.00000 -0.00000 -0.00000 0.02546 D103 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D104 3.13583 0.00000 0.00000 0.00000 0.00000 3.13583 D105 -0.02050 0.00000 -0.00000 0.00000 0.00000 -0.02050 D106 3.10838 0.00000 -0.00000 -0.00000 -0.00000 3.10838 D107 -3.13041 -0.00000 -0.00000 -0.00000 -0.00000 -3.13041 D108 -0.00153 -0.00000 -0.00000 -0.00000 -0.00000 -0.00154 D109 3.14065 0.00000 -0.00000 0.00000 0.00000 3.14065 D110 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D111 0.00507 0.00000 0.00000 0.00000 0.00000 0.00507 D112 -3.13437 0.00000 0.00000 0.00000 0.00000 -3.13437 D113 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14079 D114 -0.00006 -0.00000 -0.00000 -0.00000 -0.00000 -0.00006 D115 -0.00135 -0.00000 -0.00000 -0.00000 -0.00000 -0.00135 D116 3.13938 -0.00000 -0.00000 -0.00000 -0.00000 3.13938 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D119 -3.14066 -0.00000 0.00000 0.00000 0.00000 -3.14066 D120 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D121 3.13044 0.00000 0.00000 -0.00000 0.00000 3.13044 D122 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D123 -0.01003 0.00000 0.00000 -0.00000 0.00000 -0.01003 D124 -3.13907 0.00000 0.00000 0.00000 0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.791293D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963056 7.943638 6.660933 2 9 0 -2.017625 10.800380 2.891136 3 9 0 2.343926 9.541036 -0.062677 4 8 0 1.107468 8.410667 4.434439 5 7 0 1.136151 11.165373 5.059631 6 7 0 2.178858 10.894580 5.869978 7 7 0 2.712408 12.542388 4.419274 8 7 0 -0.481840 7.355695 6.489842 9 7 0 3.710797 4.230036 12.044754 10 6 0 3.096931 11.744517 5.450725 11 6 0 1.473337 12.143695 4.199516 12 6 0 -0.086393 10.390970 5.135929 13 6 0 -0.045354 9.171865 4.179308 14 6 0 -1.329324 8.305113 4.363563 15 6 0 -1.300539 7.076319 3.444780 16 6 0 -1.461617 7.858339 5.796293 17 6 0 -2.194847 7.254259 8.033332 18 6 0 -0.875561 7.013300 7.768700 19 6 0 2.937361 4.702989 11.324606 20 6 0 0.107870 6.426482 8.697199 21 6 0 -0.142392 6.376799 10.074662 22 6 0 0.779890 5.809678 10.939795 23 6 0 1.975702 5.289847 10.430403 24 6 0 2.242072 5.342113 9.058068 25 6 0 1.310285 5.908310 8.200770 26 6 0 0.057528 9.665802 2.741240 27 6 0 1.171732 9.358330 1.961514 28 6 0 1.260268 9.850205 0.668264 29 6 0 0.278756 10.647983 0.102639 30 6 0 -0.837666 10.960981 0.871642 31 6 0 -0.925918 10.468055 2.162617 32 1 0 4.074883 11.795166 5.907721 33 1 0 0.791940 12.527180 3.452298 34 1 0 0.984174 7.984359 5.301525 35 1 0 -2.195668 8.924075 4.116269 36 1 0 -2.751501 7.048856 8.935533 37 1 0 -1.056077 6.799242 10.478825 38 1 0 0.585247 5.774287 12.005621 39 1 0 3.171135 4.938422 8.671764 40 1 0 1.505859 5.946578 7.135441 41 1 0 1.964089 8.743466 2.368308 42 1 0 0.391093 11.011757 -0.911540 43 1 0 -1.638644 11.581012 0.486657 44 1 0 -0.933315 11.037677 4.900452 45 1 0 -0.173301 10.049974 6.169144 46 1 0 -0.411216 6.478185 3.653655 47 1 0 -2.187151 6.460171 3.608847 48 1 0 -1.280113 7.382861 2.396570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823503 0.000000 3 F 8.713361 5.416095 0.000000 4 O 4.663106 4.225958 4.799022 0.000000 5 N 5.454103 3.844723 5.507742 2.824905 0.000000 6 N 5.981049 5.147120 6.087341 3.062430 1.348047 7 N 7.640970 5.267164 5.406642 4.432514 2.188793 8 N 2.555657 5.212982 7.462987 2.804202 4.379160 9 N 9.344340 12.640133 13.291536 9.064871 10.174460 10 C 7.254980 5.796687 5.984977 4.013148 2.081592 11 C 6.586397 3.962722 5.069324 3.758264 1.345588 12 C 4.073114 2.989376 5.801236 2.416401 1.449184 13 C 4.022435 2.863792 4.882559 1.404818 2.478910 14 C 2.842121 2.977945 5.883185 2.440107 3.839813 15 C 3.722881 3.832671 5.626651 2.925476 5.026486 16 C 1.734703 4.171893 7.186178 2.959715 4.269373 17 C 1.717227 6.248885 9.559036 5.019421 5.935929 18 C 2.539747 6.279882 8.836572 4.123388 5.350303 19 C 8.189419 11.526209 12.386649 8.035532 9.179144 20 C 3.984812 7.573578 9.562207 4.807005 6.061876 21 C 4.697305 8.642200 10.906870 6.124613 7.050933 22 C 6.072239 9.874923 11.722782 7.013708 7.961578 23 C 6.755949 10.156436 11.327529 6.815051 8.004489 24 C 6.293453 9.271934 10.041380 5.664035 7.149890 25 C 4.977459 7.949814 9.085684 4.526385 6.126482 26 C 5.239634 2.369810 3.620101 2.354711 2.964300 27 C 6.417348 3.621561 2.346225 2.649067 3.586780 28 C 7.575193 4.072907 1.343195 4.034811 4.585758 29 C 7.799618 3.615565 2.348954 4.945386 5.057132 30 C 6.865678 2.344451 3.607177 4.793869 4.634326 31 C 5.545941 1.353885 4.062410 3.678136 3.623681 32 H 8.058175 6.870811 6.612334 4.736132 3.122827 33 H 6.738263 3.345205 4.866288 4.243801 2.134601 34 H 4.174958 4.769774 5.748637 0.974052 3.193815 35 H 2.832924 2.247925 6.200978 3.357905 4.124846 36 H 2.453406 7.151730 10.636829 6.083257 6.861645 37 H 4.418429 8.631727 11.410553 6.619079 7.296343 38 H 6.772166 10.728951 12.764214 8.034053 8.809885 39 H 7.120608 9.731466 9.907511 5.854069 7.480881 40 H 4.917785 7.347684 8.089214 3.677752 5.628632 41 H 6.583549 4.512016 2.586519 2.261295 3.714072 42 H 8.832101 4.506323 2.587884 5.988185 6.019435 43 H 7.287402 2.556273 4.508229 5.759966 5.365103 44 H 4.097831 2.295516 6.132935 3.359039 2.079503 45 H 3.530048 3.835359 6.740256 2.708671 2.046900 46 H 4.207512 4.673687 5.548241 2.578858 5.132332 47 H 3.481082 4.402415 6.595641 3.916702 5.940373 48 H 4.618610 3.530999 4.882548 3.303005 5.218968 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470711 6.433682 0.000000 9 N 9.213623 11.324307 7.629219 0.000000 10 C 1.319479 1.359539 5.757528 10.016261 0.000000 11 C 2.201929 1.320056 5.656258 11.365737 2.088283 12 C 2.433889 3.602149 3.346993 10.005380 3.473434 13 C 3.282261 4.361566 2.971121 10.019759 4.255467 14 C 4.613238 5.856039 2.478042 10.050362 5.709917 15 C 5.706743 6.850642 3.165553 10.352505 6.719646 16 C 4.741018 6.423315 1.301393 8.886040 6.000180 17 C 6.087802 8.068883 2.308039 7.753326 7.405079 18 C 5.291404 7.393442 1.381205 6.860457 6.598342 19 C 8.286380 10.449420 6.488661 1.157800 9.171208 20 C 5.678562 7.904970 2.466499 5.386240 6.910541 21 C 6.593779 8.840124 3.731541 4.830830 7.790148 22 C 7.315490 9.569807 4.876906 3.508051 8.409571 23 C 7.228540 9.448585 5.082840 2.596128 8.229041 24 C 6.402954 8.578088 4.250882 3.509153 7.398276 25 C 5.572243 7.763803 2.869478 4.832730 6.694487 26 C 3.974788 4.258982 4.436162 11.377578 4.571689 27 C 4.318617 4.307260 5.220211 11.593876 4.644876 28 C 5.384455 4.840107 6.568737 12.923464 5.462023 29 C 6.077286 5.305165 7.225928 13.985102 6.143821 30 C 5.838424 5.262088 6.684974 13.814216 6.087938 31 C 4.854491 4.757391 5.348726 12.572535 5.350170 32 H 2.099379 2.151779 6.388388 9.748176 1.080648 33 H 3.230186 2.150226 6.131350 12.296042 3.149486 34 H 3.196842 4.953865 1.989099 8.185386 4.315645 35 H 5.108313 6.105178 3.321276 10.944460 6.143880 36 H 6.963883 8.968266 3.350659 7.705472 8.270265 37 H 6.962619 9.159878 4.068338 5.637024 8.184437 38 H 8.148811 10.386754 5.836381 3.486446 9.215143 39 H 6.656609 8.724356 4.893691 3.488568 7.530174 40 H 5.151413 7.234503 2.520587 5.648860 6.243867 41 H 4.115229 4.381580 4.989542 10.819226 4.448700 42 H 7.014188 6.012397 8.301161 14.995924 6.952476 43 H 6.635108 5.943178 7.431671 14.705202 6.862534 44 H 3.262833 3.973283 4.035714 10.906549 4.128596 45 H 2.517045 4.195413 2.730785 9.136776 3.752602 46 H 5.578989 6.864237 2.969675 9.615389 6.578055 47 H 6.621083 7.852123 3.465571 10.532038 7.696646 48 H 6.030027 6.830247 4.170475 11.310922 6.892781 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337455 1.550170 0.000000 14 C 4.755683 2.547985 1.560059 0.000000 15 C 5.826003 3.914211 2.550751 1.534577 0.000000 16 C 5.433960 2.956610 2.519085 1.506594 2.483368 17 C 7.215282 4.762297 4.811551 3.914158 4.678276 18 C 6.676627 4.354644 4.269939 3.670101 4.345211 19 C 10.405497 8.932858 8.939951 8.923902 9.256573 20 C 7.401363 5.332687 5.288850 4.937123 5.476660 21 C 8.389578 6.364573 6.525106 6.143603 6.766533 22 C 9.275344 7.444699 7.595361 7.343215 7.880851 23 C 9.276398 7.635781 7.630918 7.538009 7.919859 24 C 8.393927 6.804108 6.610720 6.600956 6.860508 25 C 7.410576 5.606978 5.353568 5.237972 5.549782 26 C 3.204845 2.506216 1.524008 2.531158 3.007447 27 C 3.585787 3.567371 2.536667 3.624139 3.676925 28 C 4.216068 4.697442 3.806866 4.769542 4.686280 29 C 4.522011 5.053059 4.347782 5.121565 5.140123 30 C 4.220698 4.367318 3.843092 4.414620 4.682509 31 C 3.565549 3.090522 2.553928 3.112108 3.645293 32 H 3.131690 4.459109 5.181262 6.615916 7.564969 33 H 1.081526 2.858229 3.533801 4.812070 5.838700 34 H 4.330563 2.639188 1.931183 2.516929 3.080902 35 H 4.882056 2.764150 2.165461 1.093078 2.160175 36 H 8.138581 5.719224 5.869589 4.950120 5.679298 37 H 8.625012 6.510556 6.806968 6.303868 7.043744 38 H 10.114017 8.304068 8.555254 8.274764 8.862250 39 H 8.648669 7.269381 6.960603 7.081619 7.203320 40 H 6.857476 5.126982 4.641924 4.613487 4.772124 41 H 3.893034 3.818177 2.738816 3.875534 3.820467 42 H 5.345599 6.097971 5.430693 6.173529 6.109567 43 H 4.877125 5.043948 4.688095 5.085036 5.399728 44 H 2.739809 1.091309 2.188556 2.812824 4.236295 45 H 3.312781 1.091497 2.178737 2.764245 4.187535 46 H 5.995623 4.196729 2.768768 2.164384 1.091919 47 H 6.786052 4.711300 3.502286 2.170087 1.092080 48 H 5.787715 4.240022 2.811285 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737537 6.609162 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715904 3.024820 2.502026 3.721409 1.400894 22 C 5.973020 4.402658 3.774264 2.455102 2.421011 23 C 6.315638 5.195994 4.264347 1.438329 2.790114 24 C 5.539664 4.938890 3.764966 2.455422 2.420930 25 C 4.155425 3.758399 2.487088 3.722705 1.400266 26 C 3.861098 6.236583 5.760362 10.324588 6.780057 27 C 4.887743 7.254511 6.588928 10.604581 7.422734 28 C 6.137823 8.539378 7.938891 11.952577 8.804186 29 C 6.574855 8.973961 8.562234 12.974733 9.576885 30 C 5.853879 8.177502 7.947014 12.754519 9.093683 31 C 4.505685 6.812045 6.585289 11.493605 7.752663 32 H 6.794399 8.027925 7.129964 8.996420 7.234718 33 H 5.689544 7.596740 7.198247 11.304603 8.074370 34 H 2.498514 4.254644 3.238599 7.131608 3.837381 35 H 2.120639 4.258130 4.328279 9.804371 5.703436 36 H 3.489110 1.079825 2.209506 6.601054 2.936010 37 H 4.817909 2.735740 2.724552 4.588809 2.160536 38 H 6.862119 5.069351 4.649797 2.672808 3.405716 39 H 6.185194 5.879154 4.636419 2.673509 3.405666 40 H 3.775455 4.026347 2.685158 4.598349 2.150295 41 H 4.926459 7.183800 6.342028 9.873600 6.990624 42 H 7.640132 10.040748 9.640469 14.000261 10.650485 43 H 6.487054 8.716791 8.629857 13.627478 9.850507 44 H 3.345120 5.071553 4.942246 9.817340 6.063206 45 H 2.569443 3.921462 3.503303 8.052655 4.427167 46 H 2.756640 4.792203 4.175591 8.556155 5.070450 47 H 2.695588 4.495187 4.396658 9.427686 5.582077 48 H 3.437608 5.711950 5.400002 10.231258 6.522200 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428475 1.398923 0.000000 25 C 2.416863 2.791650 2.407601 1.387000 0.000000 26 C 8.039688 9.088883 9.052712 7.960455 6.744969 27 C 8.742975 9.662091 9.429793 8.224154 7.130928 28 C 10.124838 11.048121 10.798522 9.574741 8.501746 29 C 10.856410 11.878733 11.758060 10.592761 9.439718 30 C 10.305034 11.424540 11.465022 10.395867 9.157472 31 C 8.941630 10.082118 10.177894 9.157439 7.889941 32 H 8.031657 8.485565 8.196364 7.411193 6.896096 33 H 9.086027 10.059205 10.122956 9.227825 8.162482 34 H 5.161031 6.046574 5.877832 4.761868 3.580775 35 H 6.797574 8.069320 8.395013 7.546216 6.170064 36 H 2.925188 4.245391 5.260722 5.278613 4.282386 37 H 1.084724 2.136002 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875115 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332243 9.136730 8.770689 7.509952 6.517912 42 H 11.935832 12.948627 12.801989 11.617404 10.484478 43 H 11.011469 12.183008 12.309360 11.289504 10.019144 44 H 7.008694 8.169499 8.490011 7.733583 6.498941 45 H 5.361552 6.453510 6.740575 6.028587 4.845813 46 H 6.427432 7.413061 7.282434 6.126849 4.895363 47 H 6.781944 7.935318 8.076672 7.110702 5.798480 48 H 7.826856 8.927778 8.917596 7.806792 6.524814 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540752 5.471654 6.257543 7.030334 7.084568 33 H 3.038495 3.522540 3.890549 3.874914 3.430507 34 H 3.200153 3.616441 5.002471 5.883955 5.639437 35 H 2.741852 4.021308 4.968898 5.020344 4.064573 36 H 7.287546 8.328407 9.606747 10.007807 9.164815 37 H 8.326314 9.168241 10.531901 11.147189 10.472141 38 H 10.062362 10.680515 12.066666 12.865762 12.364949 39 H 8.198401 8.280136 9.582955 10.695553 10.638778 40 H 5.936269 6.206546 7.557976 8.548058 8.358920 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874755 3.381178 2.166664 1.083613 44 H 2.743357 3.986073 4.912567 4.963868 4.030675 45 H 3.457080 4.471201 5.688121 6.112648 5.416166 46 H 3.348600 3.696525 4.803846 5.520234 5.293101 47 H 4.008416 4.732349 5.658980 5.992659 5.437894 48 H 2.668315 3.178568 3.940605 4.284065 3.914602 31 32 33 34 35 31 C 0.000000 32 H 6.387099 0.000000 33 H 2.975618 4.164453 0.000000 34 H 4.435081 4.943906 4.908546 0.000000 35 H 2.795155 7.125466 4.727475 3.521263 0.000000 36 H 7.803594 8.848425 8.522551 5.294946 5.201030 37 H 9.090459 8.495940 9.251839 5.689602 6.804095 38 H 11.009078 9.252726 10.899708 7.070252 8.938486 39 H 9.472680 7.447928 9.512762 5.041730 8.089532 40 H 7.147467 6.504857 7.574930 2.790691 5.628694 41 H 3.371744 5.127939 4.106758 3.184374 4.515702 42 H 3.388299 7.790146 4.636838 6.936790 6.027321 43 H 2.134360 7.878971 3.949429 6.557289 4.532512 44 H 2.796473 5.164342 2.700421 3.627723 2.583755 45 H 4.097985 4.600121 3.801250 2.521761 3.093851 46 H 4.290358 7.312741 6.170775 2.632707 3.062786 47 H 4.443583 8.541667 6.760776 3.904564 2.515626 48 H 3.114260 7.776414 5.645528 3.731965 2.484139 36 37 38 39 40 36 H 0.000000 37 H 2.306192 0.000000 38 H 4.709974 2.464870 0.000000 39 H 6.292942 4.959580 4.301173 0.000000 40 H 4.751891 4.297531 4.959422 2.479880 0.000000 41 H 8.260566 8.870282 10.178164 7.461158 5.546000 42 H 11.070020 12.230290 13.939937 11.681342 9.573539 43 H 9.652067 11.092706 13.090083 11.586800 9.265046 44 H 5.958052 7.006971 8.971774 8.262579 6.071576 45 H 4.827704 5.469908 7.274706 6.601236 4.537749 46 H 5.805243 6.863080 8.440601 6.354960 4.010065 47 H 5.388751 6.970717 8.869185 7.527289 5.132151 48 H 6.710782 8.106396 9.919725 8.072605 5.681677 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479967 5.961039 4.502698 0.000000 45 H 4.552116 7.167961 6.064814 1.778415 0.000000 46 H 3.525009 6.483670 6.129869 4.755634 4.375153 47 H 4.897466 6.913622 6.022619 4.918731 4.847412 48 H 3.518082 5.187042 4.626098 4.443803 4.750879 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361366 0.0722605 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9198788153 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000023 -0.000003 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1630 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2787 2668. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000115 -0.000003394 -0.000001547 2 9 -0.000001012 -0.000001434 -0.000000311 3 9 0.000001306 0.000003446 0.000001153 4 8 0.000000555 0.000001000 0.000000277 5 7 -0.000002346 0.000000957 0.000000988 6 7 -0.000002194 0.000001465 0.000001511 7 7 -0.000003504 0.000002453 0.000002185 8 7 0.000000761 -0.000001122 -0.000000630 9 7 0.000001271 0.000001183 0.000000212 10 6 -0.000002908 0.000002552 0.000002047 11 6 -0.000002688 0.000001496 0.000001450 12 6 -0.000001562 -0.000000336 0.000000330 13 6 -0.000000091 -0.000000011 0.000000089 14 6 0.000000694 -0.000001219 -0.000000731 15 6 0.000002143 -0.000000919 -0.000001082 16 6 0.000000241 -0.000001654 -0.000001027 17 6 0.000000169 -0.000003039 -0.000001444 18 6 0.000000386 -0.000001812 -0.000000781 19 6 0.000000864 0.000000843 -0.000000220 20 6 0.000000558 -0.000001110 -0.000000734 21 6 0.000000096 -0.000001746 -0.000000839 22 6 0.000000352 -0.000001190 -0.000000639 23 6 0.000001011 0.000000023 -0.000000198 24 6 0.000001380 0.000000695 -0.000000001 25 6 0.000001286 0.000000062 -0.000000292 26 6 0.000000069 0.000000526 0.000000205 27 6 0.000000749 0.000001749 0.000000537 28 6 0.000000790 0.000002223 0.000000724 29 6 0.000000265 0.000001488 0.000000604 30 6 -0.000000312 0.000000230 0.000000209 31 6 -0.000000524 -0.000000150 0.000000009 32 1 -0.000003188 0.000003296 0.000002496 33 1 -0.000002823 0.000000994 0.000001399 34 1 0.000000541 0.000000637 0.000000129 35 1 0.000000191 -0.000001932 -0.000000944 36 1 -0.000000078 -0.000003835 -0.000001707 37 1 -0.000000487 -0.000002684 -0.000001059 38 1 -0.000000176 -0.000001611 -0.000000696 39 1 0.000001927 0.000001666 0.000000133 40 1 0.000001666 0.000000566 -0.000000289 41 1 0.000001071 0.000002385 0.000000749 42 1 0.000000354 0.000001880 0.000000747 43 1 -0.000000749 -0.000000389 0.000000073 44 1 -0.000002098 -0.000000990 0.000000172 45 1 -0.000001710 -0.000000692 0.000000272 46 1 0.000002645 -0.000000171 -0.000000892 47 1 0.000002672 -0.000001775 -0.000001633 48 1 0.000002324 -0.000000600 -0.000001007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003835 RMS 0.000001442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000268 RMS 0.000000062 Search for a local minimum. Step number 84 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 84 DE= -2.96D-11 DEPred=-2.79D-11 R= 1.06D+00 Trust test= 1.06D+00 RLast= 6.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00154 0.00274 0.00337 0.00476 0.00680 Eigenvalues --- 0.00812 0.01000 0.01320 0.01411 0.01649 Eigenvalues --- 0.01732 0.01821 0.01914 0.02094 0.02102 Eigenvalues --- 0.02151 0.02161 0.02194 0.02198 0.02202 Eigenvalues --- 0.02210 0.02214 0.02224 0.02234 0.02242 Eigenvalues --- 0.02267 0.02272 0.02286 0.02314 0.02455 Eigenvalues --- 0.02489 0.02669 0.03056 0.03733 0.04569 Eigenvalues --- 0.04840 0.05155 0.05400 0.05535 0.05641 Eigenvalues --- 0.05669 0.05990 0.06644 0.06860 0.07291 Eigenvalues --- 0.07929 0.08435 0.08679 0.09488 0.12607 Eigenvalues --- 0.14815 0.15530 0.15937 0.15963 0.15987 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16011 Eigenvalues --- 0.16022 0.16073 0.16222 0.17128 0.17582 Eigenvalues --- 0.18929 0.19591 0.21787 0.22032 0.22052 Eigenvalues --- 0.22904 0.22948 0.23441 0.23736 0.24068 Eigenvalues --- 0.24609 0.24703 0.24929 0.24945 0.24992 Eigenvalues --- 0.25198 0.25654 0.25933 0.26115 0.27855 Eigenvalues --- 0.29265 0.29589 0.29618 0.30796 0.31419 Eigenvalues --- 0.33220 0.34226 0.34314 0.34553 0.34638 Eigenvalues --- 0.34710 0.34881 0.34962 0.35429 0.35481 Eigenvalues --- 0.35492 0.35532 0.35547 0.35587 0.35644 Eigenvalues --- 0.35728 0.35811 0.36113 0.36257 0.37745 Eigenvalues --- 0.38673 0.39617 0.40298 0.42366 0.42567 Eigenvalues --- 0.43199 0.43769 0.45839 0.46113 0.46599 Eigenvalues --- 0.46843 0.46952 0.47142 0.47464 0.47744 Eigenvalues --- 0.48050 0.49348 0.50419 0.52193 0.52577 Eigenvalues --- 0.53445 0.53930 0.54233 0.56447 0.60064 Eigenvalues --- 0.64888 0.68196 1.30613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-7.78032176D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.53535347D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003884 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 -0.00000 0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 0.00000 0.00000 0.00000 0.00000 3.24509 R3 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 0.00000 0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 0.00000 0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 0.00000 0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 -0.00000 0.00000 0.00000 0.00000 2.54279 R9 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 -0.00000 0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R12 2.49454 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 0.00000 0.00000 0.00000 0.00000 2.45928 R14 2.61010 0.00000 0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 0.00000 0.00000 -0.00000 -0.00000 2.04213 R17 2.04379 -0.00000 0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 0.00000 0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.94809 -0.00000 0.00000 0.00000 0.00000 2.94809 R22 2.87996 0.00000 0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 -0.00000 0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 -0.00000 0.00000 -0.00000 -0.00000 2.84705 R25 2.06562 0.00000 0.00000 -0.00000 -0.00000 2.06562 R26 2.06343 0.00000 0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 -0.00000 0.00000 0.00000 0.00000 2.06373 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58320 -0.00000 0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 -0.00000 0.00000 0.00000 0.00000 2.78605 R32 2.71805 -0.00000 0.00000 -0.00000 -0.00000 2.71805 R33 2.64731 -0.00000 0.00000 -0.00000 -0.00000 2.64731 R34 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R35 2.61895 -0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R37 2.64540 -0.00000 0.00000 -0.00000 -0.00000 2.64540 R38 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 R39 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R40 2.62105 -0.00000 0.00000 0.00000 0.00000 2.62105 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63477 0.00000 0.00000 0.00000 0.00000 2.63477 R44 2.63587 0.00000 0.00000 -0.00000 -0.00000 2.63587 R45 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R46 2.04525 0.00000 0.00000 0.00000 0.00000 2.04525 R47 2.61831 -0.00000 0.00000 0.00000 0.00000 2.61831 R48 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R49 2.04712 -0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61669 -0.00000 0.00000 0.00000 0.00000 2.61670 R51 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 A1 1.56220 0.00000 0.00000 -0.00000 -0.00000 1.56220 A2 1.87019 -0.00000 0.00000 0.00000 0.00000 1.87019 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11010 -0.00000 0.00000 0.00000 0.00000 2.11010 A5 2.25696 -0.00000 0.00000 -0.00000 -0.00000 2.25696 A6 1.79034 -0.00000 0.00000 -0.00000 -0.00000 1.79034 A7 1.78701 0.00000 0.00000 -0.00000 -0.00000 1.78701 A8 1.95473 -0.00000 0.00000 -0.00000 -0.00000 1.95473 A9 2.00678 -0.00000 0.00000 0.00000 0.00000 2.00678 A10 2.12408 -0.00000 0.00000 0.00000 0.00000 2.12408 A11 2.15231 0.00000 0.00000 -0.00000 -0.00000 2.15231 A12 1.92665 -0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.14307 0.00000 0.00000 -0.00000 -0.00000 2.14307 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94488 0.00000 0.00000 -0.00000 -0.00000 1.94488 A16 1.90357 -0.00000 0.00000 -0.00000 -0.00000 1.90357 A17 1.85871 -0.00000 0.00000 0.00000 0.00000 1.85871 A18 1.93203 -0.00000 0.00000 0.00000 0.00000 1.93203 A19 1.91832 -0.00000 0.00000 0.00000 0.00000 1.91832 A20 1.90455 0.00000 0.00000 0.00000 0.00000 1.90455 A21 1.91323 0.00000 0.00000 -0.00000 -0.00000 1.91323 A22 1.93146 0.00000 0.00000 -0.00000 -0.00000 1.93146 A23 1.86668 -0.00000 0.00000 0.00000 0.00000 1.86668 A24 1.92012 -0.00000 0.00000 0.00000 0.00000 1.92012 A25 1.90626 0.00000 0.00000 -0.00000 -0.00000 1.90626 A26 1.92525 0.00000 0.00000 0.00000 0.00000 1.92525 A27 1.93770 0.00000 0.00000 -0.00000 -0.00000 1.93770 A28 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92766 A29 1.88702 -0.00000 0.00000 0.00000 0.00000 1.88702 A30 1.91087 0.00000 0.00000 0.00000 0.00000 1.91087 A31 1.91011 -0.00000 0.00000 0.00000 0.00000 1.91011 A32 1.88964 0.00000 0.00000 0.00000 0.00000 1.88964 A33 1.91705 -0.00000 0.00000 0.00000 0.00000 1.91705 A34 1.92474 0.00000 0.00000 -0.00000 -0.00000 1.92474 A35 1.92856 0.00000 0.00000 -0.00000 -0.00000 1.92856 A36 1.90015 0.00000 0.00000 -0.00000 -0.00000 1.90015 A37 1.89871 -0.00000 0.00000 0.00000 0.00000 1.89871 A38 1.89408 0.00000 0.00000 0.00000 0.00000 1.89408 A39 1.98777 -0.00000 0.00000 0.00000 0.00000 1.98777 A40 2.13580 0.00000 0.00000 0.00000 0.00000 2.13580 A41 2.15943 -0.00000 0.00000 -0.00000 -0.00000 2.15943 A42 1.92602 0.00000 0.00000 -0.00000 -0.00000 1.92602 A43 2.11004 -0.00000 0.00000 0.00000 0.00000 2.11004 A44 2.24687 -0.00000 0.00000 -0.00000 -0.00000 2.24687 A45 1.99397 -0.00000 0.00000 0.00000 0.00000 1.99397 A46 2.08477 -0.00000 0.00000 0.00000 0.00000 2.08477 A47 2.20435 0.00000 0.00000 -0.00000 -0.00000 2.20435 A48 2.11087 -0.00000 0.00000 0.00000 0.00000 2.11087 A49 2.09072 0.00000 0.00000 -0.00000 -0.00000 2.09071 A50 2.08160 -0.00000 0.00000 0.00000 0.00000 2.08160 A51 2.10532 -0.00000 0.00000 -0.00000 -0.00000 2.10532 A52 2.09789 0.00000 0.00000 -0.00000 -0.00000 2.09789 A53 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A54 2.08665 0.00000 0.00000 -0.00000 -0.00000 2.08665 A55 2.10323 -0.00000 0.00000 0.00000 0.00000 2.10323 A56 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A57 2.09026 -0.00000 0.00000 -0.00000 -0.00000 2.09026 A58 2.09188 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.12366 A78 2.07872 0.00000 0.00000 -0.00000 -0.00000 2.07872 A79 2.12408 0.00000 0.00000 -0.00000 -0.00000 2.12408 A80 2.08038 -0.00000 0.00000 0.00000 0.00000 2.08038 A81 2.07886 -0.00000 0.00000 0.00000 0.00000 2.07886 A82 2.05521 0.00000 0.00000 -0.00000 -0.00000 2.05521 A83 2.14905 -0.00000 0.00000 -0.00000 -0.00000 2.14905 A84 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 A85 3.14239 -0.00000 0.00000 -0.00000 -0.00000 3.14239 D1 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D2 3.12118 0.00000 0.00000 0.00001 0.00001 3.12119 D3 0.00725 -0.00000 0.00000 -0.00000 -0.00000 0.00725 D4 -3.11190 -0.00000 0.00000 0.00000 0.00000 -3.11190 D5 1.22209 -0.00000 0.00000 0.00000 0.00000 1.22209 D6 -0.89883 0.00000 0.00000 0.00000 0.00000 -0.89883 D7 -2.99643 -0.00000 0.00000 0.00000 0.00000 -2.99642 D8 0.00661 0.00000 0.00000 -0.00000 -0.00000 0.00661 D9 3.08373 0.00000 0.00000 0.00001 0.00001 3.08373 D10 -0.00806 -0.00000 0.00000 0.00000 0.00000 -0.00806 D11 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-0.00021 D121 3.13044 -0.00000 0.00000 -0.00000 -0.00000 3.13044 D122 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D123 -0.01003 -0.00000 0.00000 0.00000 0.00000 -0.01003 D124 -3.13907 0.00000 0.00000 -0.00000 -0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000239 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.818012D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963040 7.943674 6.660939 2 9 0 -2.017630 10.800363 2.891132 3 9 0 2.343939 9.541059 -0.062671 4 8 0 1.107478 8.410672 4.434440 5 7 0 1.136135 11.165382 5.059629 6 7 0 2.178851 10.894594 5.869966 7 7 0 2.712367 12.542429 4.419280 8 7 0 -0.481837 7.355678 6.489836 9 7 0 3.710779 4.229997 12.044750 10 6 0 3.096909 11.744550 5.450719 11 6 0 1.473300 12.143721 4.199526 12 6 0 -0.086400 10.390966 5.135929 13 6 0 -0.045350 9.171862 4.179307 14 6 0 -1.329314 8.305098 4.363556 15 6 0 -1.300509 7.076300 3.444780 16 6 0 -1.461610 7.858334 5.796289 17 6 0 -2.194834 7.254297 8.033341 18 6 0 -0.875555 7.013306 7.768700 19 6 0 2.937347 4.702957 11.324602 20 6 0 0.107871 6.426479 8.697199 21 6 0 -0.142366 6.376849 10.074669 22 6 0 0.779912 5.809719 10.939800 23 6 0 1.975693 5.289824 10.430400 24 6 0 2.242037 5.342035 9.058059 25 6 0 1.310255 5.908243 8.200761 26 6 0 0.057533 9.665802 2.741240 27 6 0 1.171741 9.358341 1.961517 28 6 0 1.260277 9.850218 0.668268 29 6 0 0.278759 10.647988 0.102641 30 6 0 -0.837667 10.960977 0.871641 31 6 0 -0.925918 10.468049 2.162616 32 1 0 4.074864 11.795207 5.907708 33 1 0 0.791892 12.527206 3.452317 34 1 0 0.984185 7.984358 5.301523 35 1 0 -2.195662 8.924050 4.116252 36 1 0 -2.751484 7.048913 8.935549 37 1 0 -1.056025 6.799343 10.478836 38 1 0 0.585290 5.774370 12.005632 39 1 0 3.171075 4.938295 8.671748 40 1 0 1.505808 5.946470 7.135427 41 1 0 1.964103 8.743482 2.368312 42 1 0 0.391096 11.011764 -0.911537 43 1 0 -1.638648 11.581002 0.486655 44 1 0 -0.933329 11.037664 4.900455 45 1 0 -0.173302 10.049967 6.169145 46 1 0 -0.411186 6.478171 3.653670 47 1 0 -2.187121 6.460149 3.608838 48 1 0 -1.280070 7.382837 2.396569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823475 0.000000 3 F 8.713357 5.416095 0.000000 4 O 4.663099 4.225958 4.799023 0.000000 5 N 5.454065 3.844717 5.507737 2.824908 0.000000 6 N 5.981021 5.147114 6.087322 3.062425 1.348046 7 N 7.640931 5.267153 5.406648 4.432530 2.188793 8 N 2.555657 5.212982 7.462992 2.804208 4.379175 9 N 9.344339 12.640138 13.291548 9.064879 10.174491 10 C 7.254948 5.796678 5.984964 4.013154 2.081591 11 C 6.586354 3.962713 5.069337 3.758280 1.345588 12 C 4.073075 2.989376 5.801235 2.416401 1.449184 13 C 4.022419 2.863791 4.882559 1.404818 2.478910 14 C 2.842122 2.977945 5.883185 2.440107 3.839814 15 C 3.722905 3.832680 5.626655 2.925470 5.026486 16 C 1.734703 4.171886 7.186179 2.959716 4.269369 17 C 1.717227 6.248864 9.559034 5.019417 5.935899 18 C 2.539747 6.279873 8.836574 4.123389 5.350299 19 C 8.189418 11.526212 12.386660 8.035540 9.179171 20 C 3.984812 7.573574 9.562213 4.807010 6.061884 21 C 4.697307 8.642181 10.906859 6.124599 7.050903 22 C 6.072241 9.874909 11.722775 7.013698 7.961560 23 C 6.755949 10.156438 11.327539 6.815059 8.004512 24 C 6.293451 9.271951 10.041408 5.664062 7.149952 25 C 4.977457 7.949831 9.085712 4.526416 6.126543 26 C 5.239620 2.369810 3.620101 2.354710 2.964296 27 C 6.417341 3.621561 2.346224 2.649067 3.586776 28 C 7.575185 4.072908 1.343195 4.034811 4.585752 29 C 7.799606 3.615564 2.348955 4.945386 5.057126 30 C 6.865660 2.344451 3.607177 4.793869 4.634319 31 C 5.545921 1.353885 4.062410 3.678136 3.623675 32 H 8.058148 6.870802 6.612314 4.736135 3.122826 33 H 6.738214 3.345195 4.866319 4.243820 2.134600 34 H 4.174955 4.769775 5.748636 0.974051 3.193824 35 H 2.832920 2.247924 6.200973 3.357905 4.124851 36 H 2.453407 7.151706 10.636827 6.083252 6.861607 37 H 4.418432 8.631692 11.410527 6.619052 7.296278 38 H 6.772169 10.728928 12.764196 8.034034 8.809846 39 H 7.120605 9.731496 9.907555 5.854110 7.480975 40 H 4.917780 7.347716 8.089261 3.677810 5.628733 41 H 6.583545 4.512017 2.586519 2.261295 3.714070 42 H 8.832089 4.506323 2.587884 5.988185 6.019428 43 H 7.287382 2.556273 4.508229 5.759966 5.365096 44 H 4.097780 2.295517 6.132938 3.359039 2.079502 45 H 3.530009 3.835363 6.740253 2.708668 2.046901 46 H 4.207531 4.673700 5.548260 2.578857 5.132335 47 H 3.481123 4.402419 6.595642 3.916700 5.940374 48 H 4.618633 3.531016 4.882543 3.302991 5.218963 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470731 6.433703 0.000000 9 N 9.213664 11.324360 7.629218 0.000000 10 C 1.319479 1.359539 5.757551 10.016316 0.000000 11 C 2.201929 1.320056 5.656275 11.365777 2.088283 12 C 2.433889 3.602150 3.347000 10.005393 3.473434 13 C 3.282256 4.361573 2.971126 10.019766 4.255468 14 C 4.613240 5.856045 2.478040 10.050359 5.709921 15 C 5.706737 6.850649 3.165539 10.352483 6.719646 16 C 4.741019 6.423316 1.301393 8.886039 6.000183 17 C 6.087781 8.068854 2.308039 7.753325 7.405056 18 C 5.291407 7.393443 1.381205 6.860456 6.598347 19 C 8.286419 10.449469 6.488660 1.157800 9.171260 20 C 5.678579 7.904988 2.466499 5.386239 6.910562 21 C 6.593754 8.840096 3.731537 4.830830 7.790124 22 C 7.315478 9.569794 4.876903 3.508050 8.409561 23 C 7.228574 9.448626 5.082839 2.596128 8.229085 24 C 6.403033 8.578178 4.250884 3.509153 7.398372 25 C 5.572321 7.763887 2.869481 4.832729 6.694576 26 C 3.974776 4.258985 4.436165 11.377586 4.571682 27 C 4.318601 4.307267 5.220216 11.593886 4.644868 28 C 5.384438 4.840110 6.568740 12.923474 5.462010 29 C 6.077269 5.305161 7.225931 13.985111 6.143806 30 C 5.838411 5.262079 6.684976 13.814224 6.087925 31 C 4.854480 4.757384 5.348728 12.572542 5.350160 32 H 2.099379 2.151779 6.388413 9.748243 1.080648 33 H 3.230186 2.150227 6.131363 12.296075 3.149486 34 H 3.196847 4.953885 1.989107 8.185393 4.315658 35 H 5.108318 6.105181 3.321278 10.944462 6.143885 36 H 6.963855 8.968226 3.350659 7.705469 8.270233 37 H 6.962556 9.159805 4.068332 5.637024 8.184369 38 H 8.148775 10.386713 5.836377 3.486445 9.215106 39 H 6.656725 8.724491 4.893694 3.488568 7.530314 40 H 5.151535 7.234633 2.520593 5.648860 6.244004 41 H 4.115213 4.381594 4.989547 10.819236 4.448695 42 H 7.014170 6.012392 8.301163 14.995934 6.952460 43 H 6.635096 5.943166 7.431672 14.705209 6.862520 44 H 3.262834 3.973279 4.035715 10.906558 4.128595 45 H 2.517048 4.195412 2.730793 9.136786 3.752603 46 H 5.578983 6.864253 2.969654 9.615357 6.578059 47 H 6.621082 7.852129 3.465561 10.532018 7.696649 48 H 6.030013 6.830249 4.170461 11.310896 6.892773 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337463 1.550170 0.000000 14 C 4.755689 2.547987 1.560060 0.000000 15 C 5.826012 3.914212 2.550751 1.534577 0.000000 16 C 5.433957 2.956603 2.519083 1.506594 2.483370 17 C 7.215249 4.762266 4.811539 3.914158 4.678289 18 C 6.676622 4.354633 4.269935 3.670100 4.345209 19 C 10.405533 8.932870 8.939957 8.923899 9.256553 20 C 7.401373 5.332686 5.288851 4.937122 5.476650 21 C 8.389547 6.364543 6.525090 6.143598 6.766531 22 C 9.275326 7.444678 7.595349 7.343210 7.880844 23 C 9.276427 7.635790 7.630924 7.538007 7.919841 24 C 8.393999 6.804147 6.610743 6.600957 6.860480 25 C 7.410644 5.607017 5.353593 5.237974 5.549756 26 C 3.204852 2.506215 1.524007 2.531159 3.007452 27 C 3.585800 3.567370 2.536667 3.624139 3.676928 28 C 4.216079 4.697441 3.806866 4.769542 4.686285 29 C 4.522014 5.053058 4.347781 5.121565 5.140131 30 C 4.220695 4.367318 3.843091 4.414620 4.682519 31 C 3.565547 3.090522 2.553927 3.112109 3.645302 32 H 3.131690 4.459109 5.181261 6.615920 7.564967 33 H 1.081526 2.858228 3.533811 4.812074 5.838714 34 H 4.330581 2.639191 1.931184 2.516928 3.080891 35 H 4.882058 2.764157 2.165462 1.093078 2.160175 36 H 8.138537 5.719187 5.869575 4.950120 5.679315 37 H 8.624941 6.510497 6.806936 6.303859 7.043750 38 H 10.113975 8.304031 8.555233 8.274758 8.862248 39 H 8.648779 7.269441 6.960639 7.081623 7.203285 40 H 6.857587 5.127052 4.641970 4.613492 4.772086 41 H 3.893052 3.818176 2.738816 3.875535 3.820467 42 H 5.345602 6.097971 5.430693 6.173529 6.109575 43 H 4.877118 5.043948 4.688095 5.085036 5.399739 44 H 2.739805 1.091309 2.188556 2.812824 4.236297 45 H 3.312779 1.091497 2.178737 2.764250 4.187535 46 H 5.995640 4.196730 2.768772 2.164384 1.091919 47 H 6.786059 4.711301 3.502286 2.170086 1.092080 48 H 5.787721 4.240021 2.811280 2.173023 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737536 6.609161 5.702663 0.000000 20 C 3.595658 2.535437 1.474314 4.228441 0.000000 21 C 4.715902 3.024824 2.502026 3.721408 1.400894 22 C 5.973018 4.402661 3.774264 2.455101 2.421011 23 C 6.315637 5.195993 4.264346 1.438328 2.790113 24 C 5.539665 4.938887 3.764966 2.455422 2.420930 25 C 4.155426 3.758395 2.487087 3.722704 1.400266 26 C 3.861096 6.236573 5.760359 10.324595 6.780058 27 C 4.887743 7.254507 6.588929 10.604589 7.422738 28 C 6.137823 8.539373 7.938891 11.952586 8.804190 29 C 6.574853 8.973952 8.562232 12.974741 9.576887 30 C 5.853875 8.177488 7.947010 12.754526 9.093683 31 C 4.505681 6.812031 6.585284 11.493611 7.752663 32 H 6.794404 8.027907 7.129973 8.996483 7.234745 33 H 5.689538 7.596702 7.198238 11.304632 8.074375 34 H 2.498517 4.254642 3.238601 7.131614 3.837386 35 H 2.120639 4.258129 4.328279 9.804372 5.703437 36 H 3.489110 1.079825 2.209506 6.601052 2.936008 37 H 4.817905 2.735748 2.724552 4.588810 2.160535 38 H 6.862116 5.069356 4.649798 2.672807 3.405716 39 H 6.185197 5.879150 4.636419 2.673509 3.405666 40 H 3.775458 4.026339 2.685156 4.598349 2.150295 41 H 4.926461 7.183800 6.342031 9.873610 6.990630 42 H 7.640130 10.040739 9.640467 14.000270 10.650487 43 H 6.487050 8.716776 8.629851 13.627484 9.850506 44 H 3.345106 5.071512 4.942228 9.817347 6.063199 45 H 2.569438 3.921427 3.503290 8.052664 4.427164 46 H 2.756638 4.792211 4.175581 8.556124 5.070431 47 H 2.695595 4.495215 4.396663 9.427667 5.582073 48 H 3.437608 5.711962 5.399998 10.231233 6.522188 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428475 1.398923 0.000000 25 C 2.416863 2.791650 2.407601 1.387000 0.000000 26 C 8.039673 9.088872 9.052718 7.960478 6.744993 27 C 8.742963 9.662081 9.429801 8.224180 7.130955 28 C 10.124825 11.048112 10.798530 9.574767 8.501772 29 C 10.856395 11.878722 11.758066 10.592785 9.439741 30 C 10.305017 11.424528 11.465027 10.395889 9.157493 31 C 8.941613 10.082106 10.177898 9.157460 7.889961 32 H 8.031637 8.485561 8.196418 7.411301 6.896194 33 H 9.085993 10.059184 10.122980 9.227889 8.162541 34 H 5.161020 6.046566 5.877839 4.761893 3.580804 35 H 6.797572 8.069319 8.395014 7.546221 6.170069 36 H 2.925194 4.245395 5.260720 5.278607 4.282378 37 H 1.084724 2.136002 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156237 3.408799 3.875634 39 H 3.875115 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145667 1.083807 41 H 8.332232 9.136722 8.770699 7.509980 6.517941 42 H 11.935818 12.948616 12.801996 11.617429 10.484501 43 H 11.011452 12.182996 12.309364 11.289525 10.019164 44 H 7.008659 8.169473 8.490015 7.733615 6.498972 45 H 5.361517 6.453486 6.740581 6.028624 4.845852 46 H 6.427422 7.413045 7.282405 6.126810 4.895325 47 H 6.781956 7.935323 8.076657 7.110670 5.798448 48 H 7.826851 8.927767 8.917575 7.806763 6.524788 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385550 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540743 5.471641 6.257525 7.030314 7.084551 33 H 3.038511 3.522567 3.890576 3.874932 3.430514 34 H 3.200153 3.616441 5.002471 5.883955 5.639437 35 H 2.741850 4.021305 4.968893 5.020338 4.064569 36 H 7.287534 8.328402 9.606741 10.007796 9.164799 37 H 8.326283 9.168213 10.531873 11.147159 10.472109 38 H 10.062342 10.680497 12.066647 12.865742 12.364928 39 H 8.198438 8.280177 9.582997 10.695591 10.638814 40 H 5.936313 6.206594 7.558021 8.548100 8.358957 41 H 2.150525 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166664 1.083613 44 H 2.743360 3.986076 4.912570 4.963872 4.030679 45 H 3.457079 4.471199 5.688119 6.112648 5.416167 46 H 3.348614 3.696541 4.803865 5.520255 5.293120 47 H 4.008417 4.732350 5.658982 5.992661 5.437897 48 H 2.668316 3.178563 3.940604 4.284071 3.914615 31 32 33 34 35 31 C 0.000000 32 H 6.387087 0.000000 33 H 2.975622 4.164453 0.000000 34 H 4.435081 4.943918 4.908564 0.000000 35 H 2.795152 7.125471 4.727474 3.521265 0.000000 36 H 7.803576 8.848398 8.522502 5.294943 5.201029 37 H 9.090426 8.495875 9.251766 5.689577 6.804089 38 H 11.009057 9.252690 10.899663 7.070236 8.938483 39 H 9.472715 7.448086 9.512861 5.041766 8.089539 40 H 7.147504 6.505003 7.575029 2.790750 5.628701 41 H 3.371744 5.127929 4.106788 3.184373 4.515699 42 H 3.388299 7.790124 4.636856 6.936790 6.027316 43 H 2.134360 7.878954 3.949428 6.557289 4.532508 44 H 2.796476 5.164342 2.700412 3.627725 2.583760 45 H 4.097987 4.600123 3.801245 2.521762 3.093864 46 H 4.290375 7.312742 6.170799 2.632694 3.062786 47 H 4.443586 8.541669 6.760784 3.904558 2.515622 48 H 3.114272 7.776401 5.645544 3.731948 2.484141 36 37 38 39 40 36 H 0.000000 37 H 2.306209 0.000000 38 H 4.709982 2.464871 0.000000 39 H 6.292933 4.959581 4.301173 0.000000 40 H 4.751879 4.297530 4.959422 2.479882 0.000000 41 H 8.260564 8.870256 10.178147 7.461202 5.546053 42 H 11.070009 12.230260 13.939916 11.681381 9.573580 43 H 9.652048 11.092673 13.090061 11.586834 9.265081 44 H 5.958003 7.006907 8.971733 8.262631 6.071634 45 H 4.827664 5.469844 7.274666 6.601293 4.537819 46 H 5.805255 6.863079 8.440590 6.354913 4.010013 47 H 5.388785 6.970747 8.869200 7.527241 5.132097 48 H 6.710799 8.106399 9.919719 8.072568 5.681641 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479969 5.961043 4.502702 0.000000 45 H 4.552113 7.167961 6.064816 1.778415 0.000000 46 H 3.525022 6.483691 6.129888 4.755636 4.375149 47 H 4.897466 6.913624 6.022622 4.918731 4.847415 48 H 3.518069 5.187049 4.626114 4.443808 4.750878 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361371 0.0722602 0.0650453 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9198456611 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000004 0.000015 -0.000017 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39945603. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3033 2932. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 3.31D-15 for 1278 224. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000046 -0.000003401 -0.000001442 2 9 -0.000001058 -0.000001385 -0.000000258 3 9 0.000001345 0.000003435 0.000001118 4 8 0.000000613 0.000000943 0.000000363 5 7 -0.000002709 0.000000913 0.000001302 6 7 -0.000002293 0.000001727 0.000001510 7 7 -0.000003099 0.000002428 0.000002338 8 7 0.000000517 -0.000000893 -0.000000846 9 7 0.000001119 0.000001244 0.000000047 10 6 -0.000002823 0.000002598 0.000001868 11 6 -0.000002940 0.000001036 0.000001404 12 6 -0.000001262 -0.000000257 0.000000266 13 6 -0.000000323 -0.000000104 0.000000108 14 6 0.000001008 -0.000000937 -0.000000703 15 6 0.000001955 -0.000000921 -0.000001067 16 6 0.000000686 -0.000002073 -0.000000750 17 6 -0.000000020 -0.000003115 -0.000001267 18 6 0.000000433 -0.000001701 -0.000001089 19 6 0.000001192 0.000000688 0.000000105 20 6 0.000000575 -0.000001117 -0.000000720 21 6 0.000000075 -0.000001824 -0.000000695 22 6 0.000000084 -0.000001133 -0.000000688 23 6 0.000001029 -0.000000010 -0.000000172 24 6 0.000001305 0.000000851 -0.000000195 25 6 0.000001404 0.000000093 -0.000000414 26 6 0.000000173 0.000000510 0.000000046 27 6 0.000000665 0.000001702 0.000000730 28 6 0.000000653 0.000002288 0.000000652 29 6 0.000000406 0.000001488 0.000000505 30 6 -0.000000352 0.000000198 0.000000354 31 6 -0.000000399 -0.000000236 -0.000000117 32 1 -0.000003195 0.000003308 0.000002521 33 1 -0.000002836 0.000001119 0.000001252 34 1 0.000000488 0.000000678 0.000000043 35 1 0.000000216 -0.000001854 -0.000000956 36 1 -0.000000136 -0.000003835 -0.000001685 37 1 -0.000000526 -0.000002755 -0.000001057 38 1 -0.000000214 -0.000001683 -0.000000672 39 1 0.000002017 0.000001703 0.000000128 40 1 0.000001714 0.000000621 -0.000000251 41 1 0.000001038 0.000002431 0.000000733 42 1 0.000000349 0.000001877 0.000000752 43 1 -0.000000791 -0.000000377 0.000000074 44 1 -0.000002126 -0.000000982 0.000000172 45 1 -0.000001728 -0.000000704 0.000000211 46 1 0.000002692 -0.000000136 -0.000000881 47 1 0.000002700 -0.000001800 -0.000001637 48 1 0.000002335 -0.000000646 -0.000001039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003835 RMS 0.000001448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000368 RMS 0.000000091 Search for a local minimum. Step number 85 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 85 DE= 1.14D-11 DEPred=-2.82D-11 R=-4.03D-01 Trust test=-4.03D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00171 0.00239 0.00299 0.00345 0.00678 Eigenvalues --- 0.00842 0.00999 0.01304 0.01449 0.01642 Eigenvalues --- 0.01715 0.01820 0.01910 0.02088 0.02102 Eigenvalues --- 0.02151 0.02161 0.02193 0.02199 0.02204 Eigenvalues --- 0.02209 0.02213 0.02223 0.02234 0.02241 Eigenvalues --- 0.02268 0.02275 0.02288 0.02315 0.02459 Eigenvalues --- 0.02489 0.02658 0.03072 0.03822 0.04581 Eigenvalues --- 0.04885 0.05142 0.05414 0.05550 0.05653 Eigenvalues --- 0.05666 0.06026 0.06636 0.06852 0.07424 Eigenvalues --- 0.07920 0.08415 0.08729 0.09537 0.12747 Eigenvalues --- 0.14636 0.15546 0.15947 0.15977 0.15986 Eigenvalues --- 0.16001 0.16004 0.16004 0.16010 0.16014 Eigenvalues --- 0.16046 0.16059 0.16254 0.17182 0.17573 Eigenvalues --- 0.18870 0.20179 0.21882 0.21977 0.22070 Eigenvalues --- 0.22734 0.22960 0.23363 0.23750 0.24077 Eigenvalues --- 0.24616 0.24675 0.24921 0.24964 0.24992 Eigenvalues --- 0.25129 0.25651 0.25948 0.26494 0.27686 Eigenvalues --- 0.29298 0.29444 0.29683 0.30866 0.31321 Eigenvalues --- 0.33271 0.34185 0.34296 0.34570 0.34620 Eigenvalues --- 0.34722 0.34881 0.34991 0.35441 0.35482 Eigenvalues --- 0.35494 0.35533 0.35551 0.35592 0.35648 Eigenvalues --- 0.35725 0.35843 0.36110 0.36288 0.37797 Eigenvalues --- 0.38755 0.39808 0.40406 0.42411 0.42564 Eigenvalues --- 0.43152 0.43835 0.45834 0.46120 0.46630 Eigenvalues --- 0.46922 0.46950 0.47133 0.47483 0.47747 Eigenvalues --- 0.48051 0.49297 0.50457 0.52325 0.52378 Eigenvalues --- 0.53420 0.53811 0.54301 0.56588 0.60099 Eigenvalues --- 0.65032 0.68730 1.30878 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-1.58659069D-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: 0.44745 0.55255 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.27811 0.00000 0.00000 -0.00000 0.00000 3.27811 R2 3.24509 -0.00000 -0.00000 0.00000 -0.00000 3.24509 R3 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R4 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 0.00000 0.00000 0.00000 0.00000 2.65472 R6 1.84069 -0.00000 0.00000 0.00000 0.00000 1.84069 R7 2.54744 0.00000 0.00000 0.00000 0.00000 2.54744 R8 2.54279 -0.00000 -0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 -0.00000 -0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R11 2.56916 -0.00000 -0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 0.00000 0.00000 -0.00000 0.00000 2.49454 R13 2.45928 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2.78605 R32 2.71805 0.00000 0.00000 -0.00000 -0.00000 2.71805 R33 2.64731 0.00000 0.00000 -0.00000 0.00000 2.64731 R34 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R35 2.61895 -0.00000 -0.00000 -0.00000 -0.00000 2.61895 R36 2.04983 0.00000 -0.00000 0.00000 -0.00000 2.04983 R37 2.64540 0.00000 0.00000 -0.00000 0.00000 2.64540 R38 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R39 2.64358 0.00000 0.00000 -0.00000 0.00000 2.64358 R40 2.62105 -0.00000 -0.00000 -0.00000 -0.00000 2.62105 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63477 -0.00000 -0.00000 -0.00000 -0.00000 2.63477 R44 2.63587 -0.00000 0.00000 0.00000 0.00000 2.63587 R45 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R46 2.04525 -0.00000 -0.00000 -0.00000 -0.00000 2.04525 R47 2.61831 -0.00000 -0.00000 -0.00000 -0.00000 2.61831 R48 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R49 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61670 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.646656D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963050 7.943651 6.660935 2 9 0 -2.017627 10.800373 2.891133 3 9 0 2.343932 9.541043 -0.062673 4 8 0 1.107472 8.410670 4.434442 5 7 0 1.136143 11.165378 5.059631 6 7 0 2.178853 10.894588 5.869975 7 7 0 2.712391 12.542405 4.419277 8 7 0 -0.481839 7.355688 6.489840 9 7 0 3.710790 4.230019 12.044750 10 6 0 3.096921 11.744532 5.450724 11 6 0 1.473321 12.143706 4.199520 12 6 0 -0.086397 10.390970 5.135929 13 6 0 -0.045353 9.171864 4.179309 14 6 0 -1.329320 8.305108 4.363560 15 6 0 -1.300526 7.076312 3.444780 16 6 0 -1.461614 7.858337 5.796292 17 6 0 -2.194842 7.254273 8.033336 18 6 0 -0.875558 7.013302 7.768700 19 6 0 2.937356 4.702975 11.324603 20 6 0 0.107870 6.426481 8.697198 21 6 0 -0.142380 6.376822 10.074665 22 6 0 0.779901 5.809697 10.939797 23 6 0 1.975699 5.289837 10.430401 24 6 0 2.242056 5.342078 9.058063 25 6 0 1.310271 5.908280 8.200765 26 6 0 0.057531 9.665802 2.741240 27 6 0 1.171736 9.358333 1.961516 28 6 0 1.260272 9.850208 0.668266 29 6 0 0.278759 10.647983 0.102639 30 6 0 -0.837666 10.960978 0.871641 31 6 0 -0.925917 10.468052 2.162616 32 1 0 4.074874 11.795184 5.907718 33 1 0 0.791920 12.527192 3.452306 34 1 0 0.984177 7.984359 5.301525 35 1 0 -2.195665 8.924067 4.116262 36 1 0 -2.751494 7.048877 8.935540 37 1 0 -1.056052 6.799288 10.478830 38 1 0 0.585268 5.774325 12.005625 39 1 0 3.171108 4.938365 8.671755 40 1 0 1.505836 5.946529 7.135434 41 1 0 1.964095 8.743472 2.368311 42 1 0 0.391096 11.011757 -0.911540 43 1 0 -1.638644 11.581007 0.486655 44 1 0 -0.933322 11.037672 4.900452 45 1 0 -0.173305 10.049972 6.169145 46 1 0 -0.411202 6.478182 3.653660 47 1 0 -2.187138 6.460162 3.608845 48 1 0 -1.280097 7.382852 2.396570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823494 0.000000 3 F 8.713359 5.416095 0.000000 4 O 4.663103 4.225958 4.799023 0.000000 5 N 5.454088 3.844720 5.507742 2.824907 0.000000 6 N 5.981038 5.147117 6.087336 3.062428 1.348047 7 N 7.640955 5.267159 5.406646 4.432519 2.188793 8 N 2.555657 5.212983 7.462988 2.804204 4.379167 9 N 9.344339 12.640135 13.291538 9.064872 10.174473 10 C 7.254967 5.796683 5.984973 4.013150 2.081592 11 C 6.586381 3.962718 5.069331 3.758270 1.345588 12 C 4.073100 2.989375 5.801237 2.416401 1.449184 13 C 4.022429 2.863791 4.882559 1.404818 2.478910 14 C 2.842122 2.977945 5.883184 2.440107 3.839813 15 C 3.722891 3.832674 5.626652 2.925474 5.026486 16 C 1.734703 4.171891 7.186178 2.959715 4.269371 17 C 1.717227 6.248878 9.559035 5.019419 5.935918 18 C 2.539747 6.279879 8.836572 4.123387 5.350302 19 C 8.189418 11.526210 12.386650 8.035533 9.179155 20 C 3.984812 7.573577 9.562208 4.807006 6.061880 21 C 4.697306 8.642192 10.906863 6.124605 7.050918 22 C 6.072240 9.874917 11.722776 7.013701 7.961569 23 C 6.755949 10.156437 11.327531 6.815052 8.004499 24 C 6.293452 9.271942 10.041390 5.664045 7.149918 25 C 4.977458 7.949822 9.085694 4.526397 6.126510 26 C 5.239630 2.369810 3.620101 2.354711 2.964299 27 C 6.417345 3.621561 2.346225 2.649067 3.586781 28 C 7.575190 4.072907 1.343195 4.034811 4.585758 29 C 7.799614 3.615565 2.348954 4.945387 5.057131 30 C 6.865672 2.344451 3.607177 4.793869 4.634324 31 C 5.545934 1.353885 4.062410 3.678136 3.623679 32 H 8.058164 6.870807 6.612328 4.736132 3.122827 33 H 6.738245 3.345201 4.866303 4.243809 2.134601 34 H 4.174956 4.769775 5.748637 0.974052 3.193820 35 H 2.832923 2.247925 6.200976 3.357905 4.124847 36 H 2.453406 7.151723 10.636828 6.083254 6.861630 37 H 4.418430 8.631712 11.410539 6.619065 7.296312 38 H 6.772167 10.728941 12.764204 8.034042 8.809866 39 H 7.120606 9.731480 9.907528 5.854086 7.480923 40 H 4.917783 7.347699 8.089233 3.677777 5.628678 41 H 6.583547 4.512016 2.586519 2.261295 3.714073 42 H 8.832097 4.506323 2.587884 5.988186 6.019433 43 H 7.287396 2.556273 4.508229 5.759966 5.365100 44 H 4.097812 2.295515 6.132936 3.359039 2.079502 45 H 3.530032 3.835360 6.740256 2.708670 2.046900 46 H 4.207521 4.673691 5.548245 2.578857 5.132333 47 H 3.481097 4.402418 6.595640 3.916701 5.940373 48 H 4.618619 3.531005 4.882546 3.303002 5.218967 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470719 6.433690 0.000000 9 N 9.213640 11.324327 7.629219 0.000000 10 C 1.319479 1.359539 5.757537 10.016282 0.000000 11 C 2.201929 1.320056 5.656265 11.365753 2.088283 12 C 2.433889 3.602149 3.346996 10.005386 3.473434 13 C 3.282259 4.361568 2.971123 10.019761 4.255467 14 C 4.613238 5.856040 2.478041 10.050360 5.709918 15 C 5.706740 6.850644 3.165547 10.352495 6.719645 16 C 4.741018 6.423315 1.301393 8.886039 6.000181 17 C 6.087794 8.068871 2.308039 7.753325 7.405070 18 C 5.291405 7.393442 1.381205 6.860456 6.598344 19 C 8.286396 10.449439 6.488660 1.157800 9.171228 20 C 5.678569 7.904977 2.466499 5.386239 6.910549 21 C 6.593766 8.840109 3.731539 4.830830 7.790135 22 C 7.315482 9.569799 4.876904 3.508050 8.409564 23 C 7.228554 9.448601 5.082839 2.596128 8.229058 24 C 6.402989 8.578126 4.250882 3.509153 7.398317 25 C 5.572278 7.763839 2.869480 4.832729 6.694526 26 C 3.974784 4.258983 4.436163 11.377580 4.571686 27 C 4.318613 4.307263 5.220212 11.593878 4.644873 28 C 5.384450 4.840109 6.568737 12.923465 5.462019 29 C 6.077281 5.305164 7.225929 13.985103 6.143815 30 C 5.838419 5.262085 6.684975 13.814218 6.087933 31 C 4.854487 4.757388 5.348727 12.572537 5.350166 32 H 2.099379 2.151779 6.388397 9.748202 1.080648 33 H 3.230186 2.150226 6.131356 12.296055 3.149486 34 H 3.196845 4.953873 1.989101 8.185387 4.315651 35 H 5.108314 6.105178 3.321277 10.944460 6.143881 36 H 6.963872 8.968251 3.350659 7.705470 8.270253 37 H 6.962588 9.159843 4.068334 5.637024 8.184404 38 H 8.148792 10.386733 5.836379 3.486445 9.215123 39 H 6.656661 8.724415 4.893693 3.488568 7.530236 40 H 5.151469 7.234561 2.520590 5.648860 6.243928 41 H 4.115224 4.381586 4.989543 10.819227 4.448699 42 H 7.014182 6.012396 8.301161 14.995926 6.952471 43 H 6.635103 5.943173 7.431671 14.705204 6.862528 44 H 3.262833 3.973282 4.035715 10.906554 4.128596 45 H 2.517047 4.195413 2.730789 9.136782 3.752604 46 H 5.578986 6.864241 2.969667 9.615375 6.578055 47 H 6.621082 7.852125 3.465565 10.532027 7.696646 48 H 6.030023 6.830249 4.170469 11.310910 6.892779 11 12 13 14 15 11 C 0.000000 12 C 2.526196 0.000000 13 C 3.337457 1.550170 0.000000 14 C 4.755685 2.547985 1.560060 0.000000 15 C 5.826006 3.914211 2.550751 1.534577 0.000000 16 C 5.433959 2.956608 2.519085 1.506594 2.483369 17 C 7.215269 4.762286 4.811547 3.914158 4.678281 18 C 6.676625 4.354641 4.269937 3.670100 4.345210 19 C 10.405512 8.932863 8.939952 8.923900 9.256564 20 C 7.401367 5.332687 5.288850 4.937122 5.476656 21 C 8.389563 6.364560 6.525098 6.143600 6.766532 22 C 9.275335 7.444690 7.595355 7.343213 7.880848 23 C 9.276410 7.635786 7.630920 7.538008 7.919851 24 C 8.393958 6.804126 6.610729 6.600956 6.860496 25 C 7.410606 5.606996 5.353579 5.237973 5.549770 26 C 3.204848 2.506216 1.524008 2.531158 3.007448 27 C 3.585793 3.567371 2.536667 3.624139 3.676925 28 C 4.216074 4.697442 3.806866 4.769541 4.686281 29 C 4.522013 5.053059 4.347782 5.121565 5.140125 30 C 4.220697 4.367318 3.843092 4.414620 4.682512 31 C 3.565548 3.090522 2.553928 3.112108 3.645296 32 H 3.131690 4.459109 5.181261 6.615917 7.564968 33 H 1.081526 2.858229 3.533806 4.812071 5.838705 34 H 4.330570 2.639190 1.931184 2.516928 3.080897 35 H 4.882055 2.764151 2.165461 1.093078 2.160175 36 H 8.138564 5.719210 5.869584 4.950120 5.679304 37 H 8.624979 6.510530 6.806952 6.303863 7.043747 38 H 10.113996 8.304051 8.555243 8.274761 8.862249 39 H 8.648717 7.269409 6.960618 7.081620 7.203305 40 H 6.857525 5.127015 4.641945 4.613489 4.772107 41 H 3.893042 3.818177 2.738816 3.875534 3.820466 42 H 5.345601 6.097972 5.430693 6.173529 6.109570 43 H 4.877122 5.043947 4.688095 5.085035 5.399732 44 H 2.739807 1.091309 2.188556 2.812823 4.236295 45 H 3.312781 1.091497 2.178737 2.764246 4.187535 46 H 5.995628 4.196728 2.768768 2.164384 1.091919 47 H 6.786054 4.711300 3.502285 2.170087 1.092080 48 H 5.787718 4.240022 2.811284 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737536 6.609162 5.702663 0.000000 20 C 3.595657 2.535437 1.474314 4.228441 0.000000 21 C 4.715903 3.024822 2.502026 3.721408 1.400894 22 C 5.973019 4.402660 3.774263 2.455101 2.421011 23 C 6.315638 5.195993 4.264347 1.438328 2.790113 24 C 5.539664 4.938889 3.764966 2.455422 2.420930 25 C 4.155425 3.758397 2.487087 3.722704 1.400266 26 C 3.861097 6.236580 5.760361 10.324589 6.780057 27 C 4.887743 7.254510 6.588928 10.604582 7.422734 28 C 6.137823 8.539377 7.938890 11.952579 8.804187 29 C 6.574854 8.973958 8.562233 12.974734 9.576885 30 C 5.853878 8.177497 7.947012 12.754521 9.093682 31 C 4.505684 6.812040 6.585288 11.493606 7.752663 32 H 6.794401 8.027917 7.129967 8.996444 7.234728 33 H 5.689543 7.596727 7.198244 11.304615 8.074373 34 H 2.498514 4.254642 3.238598 7.131609 3.837381 35 H 2.120639 4.258130 4.328279 9.804371 5.703436 36 H 3.489110 1.079825 2.209506 6.601053 2.936009 37 H 4.817907 2.735744 2.724552 4.588809 2.160535 38 H 6.862117 5.069353 4.649797 2.672808 3.405716 39 H 6.185195 5.879152 4.636419 2.673508 3.405666 40 H 3.775456 4.026343 2.685157 4.598349 2.150295 41 H 4.926459 7.183799 6.342028 9.873601 6.990625 42 H 7.640131 10.040745 9.640468 14.000263 10.650485 43 H 6.487053 8.716786 8.629855 13.627479 9.850506 44 H 3.345115 5.071539 4.942240 9.817344 6.063205 45 H 2.569441 3.921448 3.503299 8.052660 4.427167 46 H 2.756640 4.792206 4.175587 8.556141 5.070442 47 H 2.695590 4.495197 4.396658 9.427675 5.582073 48 H 3.437608 5.711954 5.400000 10.231248 6.522195 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428475 1.398923 0.000000 25 C 2.416863 2.791650 2.407601 1.387000 0.000000 26 C 8.039681 9.088877 9.052713 7.960464 6.744978 27 C 8.742968 9.662084 9.429794 8.224163 7.130938 28 C 10.124830 11.048115 10.798523 9.574750 8.501755 29 C 10.856402 11.878726 11.758061 10.592770 9.439727 30 C 10.305026 11.424534 11.465023 10.395876 9.157480 31 C 8.941622 10.082112 10.177895 9.157448 7.889949 32 H 8.031645 8.485560 8.196385 7.411239 6.896139 33 H 9.086012 10.059195 10.122966 9.227853 8.162508 34 H 5.161024 6.046568 5.877834 4.761878 3.580787 35 H 6.797573 8.069319 8.395013 7.546218 6.170066 36 H 2.925191 4.245393 5.260721 5.278610 4.282382 37 H 1.084724 2.136002 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875115 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332236 9.136724 8.770691 7.509961 6.517923 42 H 11.935825 12.948621 12.801990 11.617413 10.484487 43 H 11.011461 12.183002 12.309361 11.289512 10.019152 44 H 7.008680 8.169489 8.490015 7.733599 6.498957 45 H 5.361537 6.453500 6.740579 6.028606 4.845833 46 H 6.427428 7.413055 7.282422 6.126833 4.895346 47 H 6.781947 7.935318 8.076664 7.110685 5.798463 48 H 7.826854 8.927773 8.917587 7.806780 6.524803 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540748 5.471650 6.257537 7.030327 7.084561 33 H 3.038502 3.522552 3.890562 3.874922 3.430511 34 H 3.200153 3.616441 5.002471 5.883955 5.639437 35 H 2.741851 4.021307 4.968895 5.020342 4.064571 36 H 7.287542 8.328405 9.606745 10.007804 9.164810 37 H 8.326299 9.168227 10.531887 11.147175 10.472127 38 H 10.062352 10.680505 12.066656 12.865752 12.364939 39 H 8.198416 8.280152 9.582971 10.695568 10.638793 40 H 5.936288 6.206566 7.557995 8.548075 8.358936 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166665 1.083613 44 H 2.743358 3.986075 4.912568 4.963870 4.030676 45 H 3.457080 4.471201 5.688121 6.112648 5.416166 46 H 3.348603 3.696528 4.803850 5.520239 5.293106 47 H 4.008416 4.732349 5.658981 5.992660 5.437896 48 H 2.668315 3.178567 3.940604 4.284067 3.914606 31 32 33 34 35 31 C 0.000000 32 H 6.387094 0.000000 33 H 2.975621 4.164453 0.000000 34 H 4.435081 4.943911 4.908554 0.000000 35 H 2.795154 7.125467 4.727474 3.521263 0.000000 36 H 7.803588 8.848415 8.522534 5.294944 5.201030 37 H 9.090444 8.495907 9.251807 5.689588 6.804092 38 H 11.009068 9.252706 10.899687 7.070243 8.938484 39 H 9.472695 7.447997 9.512806 5.041745 8.089535 40 H 7.147483 6.504922 7.574974 2.790717 5.628697 41 H 3.371744 5.127936 4.106771 3.184374 4.515700 42 H 3.388299 7.790138 4.636847 6.936790 6.027319 43 H 2.134360 7.878964 3.949429 6.557289 4.532510 44 H 2.796474 5.164342 2.700418 3.627724 2.583755 45 H 4.097986 4.600122 3.801248 2.521762 3.093854 46 H 4.290362 7.312740 6.170783 2.632701 3.062786 47 H 4.443585 8.541666 6.760780 3.904560 2.515626 48 H 3.114264 7.776410 5.645535 3.731959 2.484140 36 37 38 39 40 36 H 0.000000 37 H 2.306201 0.000000 38 H 4.709978 2.464870 0.000000 39 H 6.292937 4.959580 4.301173 0.000000 40 H 4.751885 4.297530 4.959422 2.479881 0.000000 41 H 8.260565 8.870268 10.178154 7.461175 5.546021 42 H 11.070017 12.230276 13.939926 11.681357 9.573556 43 H 9.652061 11.092691 13.090073 11.586814 9.265061 44 H 5.958035 7.006944 8.971757 8.262604 6.071604 45 H 4.827689 5.469879 7.274689 6.601264 4.537783 46 H 5.805248 6.863081 8.440597 6.354940 4.010042 47 H 5.388763 6.970729 8.869190 7.527265 5.132124 48 H 6.710788 8.106397 9.919723 8.072589 5.681662 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479968 5.961040 4.502698 0.000000 45 H 4.552115 7.167961 6.064814 1.778415 0.000000 46 H 3.525011 6.483675 6.129874 4.755634 4.375151 47 H 4.897465 6.913623 6.022621 4.918730 4.847412 48 H 3.518078 5.187044 4.626103 4.443804 4.750878 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361367 0.0722604 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9198743909 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000000 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2912. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2365 53. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2912. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2255 269. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000061 -0.000003312 -0.000001508 2 9 -0.000001038 -0.000001436 -0.000000327 3 9 0.000001352 0.000003446 0.000001130 4 8 0.000000534 0.000001021 0.000000275 5 7 -0.000002258 0.000000827 0.000001058 6 7 -0.000002305 0.000001540 0.000001428 7 7 -0.000003290 0.000002518 0.000002142 8 7 0.000000637 -0.000001169 -0.000000685 9 7 0.000001185 0.000001211 0.000000139 10 6 -0.000002981 0.000002544 0.000002105 11 6 -0.000002778 0.000001443 0.000001503 12 6 -0.000001616 -0.000000301 0.000000360 13 6 -0.000000043 0.000000022 0.000000011 14 6 0.000000616 -0.000001269 -0.000000758 15 6 0.000002168 -0.000000922 -0.000001108 16 6 0.000000430 -0.000001708 -0.000000979 17 6 0.000000179 -0.000003020 -0.000001421 18 6 0.000000416 -0.000001798 -0.000000821 19 6 0.000001365 0.000000548 0.000000238 20 6 0.000000613 -0.000001135 -0.000000724 21 6 0.000000069 -0.000001711 -0.000000906 22 6 0.000000022 -0.000001034 -0.000000520 23 6 0.000000830 0.000000123 -0.000000349 24 6 0.000001451 0.000000690 -0.000000352 25 6 0.000001148 0.000000141 -0.000000343 26 6 0.000000077 0.000000519 0.000000223 27 6 0.000000675 0.000001793 0.000000592 28 6 0.000000779 0.000002219 0.000000770 29 6 0.000000259 0.000001486 0.000000592 30 6 -0.000000352 0.000000237 0.000000200 31 6 -0.000000415 -0.000000212 0.000000052 32 1 -0.000003193 0.000003313 0.000002489 33 1 -0.000002850 0.000000988 0.000001350 34 1 0.000000563 0.000000640 0.000000125 35 1 0.000000191 -0.000001939 -0.000000923 36 1 -0.000000081 -0.000003802 -0.000001708 37 1 -0.000000452 -0.000002700 -0.000001060 38 1 -0.000000149 -0.000001631 -0.000000641 39 1 0.000001984 0.000001621 0.000000146 40 1 0.000001674 0.000000554 -0.000000237 41 1 0.000001082 0.000002393 0.000000739 42 1 0.000000347 0.000001884 0.000000735 43 1 -0.000000755 -0.000000392 0.000000054 44 1 -0.000002070 -0.000001005 0.000000203 45 1 -0.000001684 -0.000000669 0.000000230 46 1 0.000002624 -0.000000169 -0.000000893 47 1 0.000002662 -0.000001782 -0.000001637 48 1 0.000002315 -0.000000605 -0.000000988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003802 RMS 0.000001440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000440 RMS 0.000000084 Search for a local minimum. Step number 86 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 86 DE= 1.64D-11 DEPred=-3.65D-11 R=-4.49D-01 Trust test=-4.49D-01 RLast= 7.18D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= 0 1 1 -1 1 0 Eigenvalues --- 0.00133 0.00267 0.00335 0.00498 0.00697 Eigenvalues --- 0.00860 0.01038 0.01341 0.01381 0.01647 Eigenvalues --- 0.01717 0.01820 0.01917 0.02101 0.02106 Eigenvalues --- 0.02152 0.02161 0.02194 0.02199 0.02201 Eigenvalues --- 0.02211 0.02218 0.02224 0.02234 0.02242 Eigenvalues --- 0.02267 0.02273 0.02286 0.02322 0.02469 Eigenvalues --- 0.02492 0.02659 0.03066 0.03705 0.04560 Eigenvalues --- 0.04854 0.05196 0.05386 0.05519 0.05660 Eigenvalues --- 0.05701 0.05970 0.06669 0.06891 0.07173 Eigenvalues --- 0.08036 0.08463 0.08660 0.09487 0.12609 Eigenvalues --- 0.14982 0.15570 0.15943 0.15969 0.15987 Eigenvalues --- 0.16001 0.16004 0.16004 0.16007 0.16010 Eigenvalues --- 0.16020 0.16068 0.16238 0.17118 0.17655 Eigenvalues --- 0.18952 0.19512 0.21728 0.22038 0.22095 Eigenvalues --- 0.22932 0.22988 0.23569 0.23795 0.24061 Eigenvalues --- 0.24633 0.24744 0.24918 0.24961 0.24990 Eigenvalues --- 0.25282 0.25653 0.25953 0.26172 0.27748 Eigenvalues --- 0.29339 0.29588 0.30139 0.30824 0.31478 Eigenvalues --- 0.33245 0.34273 0.34463 0.34568 0.34665 Eigenvalues --- 0.34683 0.34876 0.34943 0.35433 0.35488 Eigenvalues --- 0.35495 0.35528 0.35547 0.35585 0.35664 Eigenvalues --- 0.35732 0.35823 0.36115 0.36336 0.37727 Eigenvalues --- 0.38626 0.39506 0.40445 0.42551 0.42621 Eigenvalues --- 0.43264 0.43792 0.45840 0.45971 0.46558 Eigenvalues --- 0.46793 0.46967 0.47195 0.47446 0.47733 Eigenvalues --- 0.48049 0.49260 0.50413 0.52098 0.52569 Eigenvalues --- 0.53455 0.53878 0.54232 0.56442 0.60085 Eigenvalues --- 0.64986 0.68461 1.30594 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-1.44103137D-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: 0.46428 0.53572 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001619 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 -0.00000 -0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 0.00000 0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 -0.00000 -0.00000 0.00000 0.00000 2.55847 R4 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 -0.00000 -0.00000 0.00000 -0.00000 2.65472 R6 1.84069 0.00000 -0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 0.00000 -0.00000 0.00000 0.00000 2.54744 R8 2.54279 0.00000 0.00000 0.00000 0.00000 2.54279 R9 2.73856 -0.00000 0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 -0.00000 -0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 0.00000 0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 -0.00000 -0.00000 0.00000 0.00000 2.49454 R13 2.45928 0.00000 0.00000 -0.00000 -0.00000 2.45928 R14 2.61010 0.00000 -0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 -0.00000 0.00000 -0.00000 -0.00000 2.18792 R16 2.04213 -0.00000 -0.00000 0.00000 -0.00000 2.04213 R17 2.04379 -0.00000 -0.00000 0.00000 0.00000 2.04379 R18 2.92940 0.00000 -0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 -0.00000 -0.00000 0.00000 0.00000 2.06227 R20 2.06263 0.00000 -0.00000 0.00000 0.00000 2.06263 R21 2.94809 0.00000 0.00000 -0.00000 0.00000 2.94809 R22 2.87996 -0.00000 -0.00000 0.00000 -0.00000 2.87996 R23 2.89993 0.00000 -0.00000 0.00000 -0.00000 2.89993 R24 2.84705 -0.00000 -0.00000 0.00000 -0.00000 2.84705 R25 2.06562 -0.00000 -0.00000 0.00000 -0.00000 2.06562 R26 2.06343 0.00000 -0.00000 0.00000 -0.00000 2.06343 R27 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R28 2.06416 -0.00000 -0.00000 0.00000 0.00000 2.06416 R29 2.58320 -0.00000 -0.00000 0.00000 0.00000 2.58320 R30 2.04057 -0.00000 -0.00000 0.00000 -0.00000 2.04057 R31 2.78605 -0.00000 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-0.00000 -0.00000 0.00000 0.00000 -0.00022 D98 -3.13421 0.00000 -0.00000 0.00000 0.00000 -3.13421 D99 3.13807 -0.00000 -0.00000 0.00000 0.00000 3.13807 D100 0.00408 0.00000 -0.00000 0.00000 0.00000 0.00408 D101 -3.11013 0.00000 -0.00000 0.00000 0.00000 -3.11013 D102 0.02546 0.00000 0.00000 -0.00000 -0.00000 0.02546 D103 0.00023 0.00000 -0.00000 0.00000 -0.00000 0.00023 D104 3.13583 -0.00000 0.00000 -0.00000 -0.00000 3.13583 D105 -0.02050 -0.00000 0.00000 -0.00000 -0.00000 -0.02050 D106 3.10838 -0.00000 0.00000 -0.00000 -0.00000 3.10838 D107 -3.13041 -0.00000 0.00000 0.00000 0.00000 -3.13041 D108 -0.00154 0.00000 0.00000 -0.00000 0.00000 -0.00154 D109 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14065 D110 0.00121 -0.00000 -0.00000 0.00000 -0.00000 0.00121 D111 0.00507 0.00000 -0.00000 0.00000 0.00000 0.00507 D112 -3.13437 0.00000 -0.00000 0.00000 0.00000 -3.13437 D113 -3.14079 0.00000 0.00000 -0.00000 0.00000 -3.14078 D114 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D115 -0.00135 0.00000 0.00000 -0.00000 -0.00000 -0.00135 D116 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D117 0.00006 0.00000 -0.00000 0.00000 0.00000 0.00006 D118 3.14050 0.00000 -0.00000 0.00000 0.00000 3.14050 D119 -3.14066 0.00000 -0.00000 0.00000 0.00000 -3.14066 D120 -0.00021 0.00000 -0.00000 0.00000 0.00000 -0.00021 D121 3.13044 -0.00000 0.00000 -0.00000 -0.00000 3.13044 D122 0.00140 -0.00000 -0.00000 0.00000 -0.00000 0.00140 D123 -0.01003 0.00000 0.00000 -0.00000 -0.00000 -0.01003 D124 -3.13907 -0.00000 -0.00000 0.00000 -0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.517369D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963039 7.943686 6.660949 2 9 0 -2.017632 10.800362 2.891123 3 9 0 2.343940 9.541043 -0.062669 4 8 0 1.107476 8.410682 4.434449 5 7 0 1.136133 11.165391 5.059628 6 7 0 2.178840 10.894612 5.869980 7 7 0 2.712380 12.542418 4.419271 8 7 0 -0.481838 7.355685 6.489841 9 7 0 3.710781 4.229979 12.044738 10 6 0 3.096907 11.744555 5.450727 11 6 0 1.473313 12.143712 4.199510 12 6 0 -0.086404 10.390978 5.135925 13 6 0 -0.045352 9.171869 4.179310 14 6 0 -1.329315 8.305108 4.363562 15 6 0 -1.300514 7.076307 3.444789 16 6 0 -1.461610 7.858344 5.796296 17 6 0 -2.194832 7.254304 8.033348 18 6 0 -0.875554 7.013312 7.768705 19 6 0 2.937350 4.702944 11.324594 20 6 0 0.107872 6.426480 8.697200 21 6 0 -0.142375 6.376821 10.074667 22 6 0 0.779903 5.809686 10.939795 23 6 0 1.975695 5.289816 10.430395 24 6 0 2.242049 5.342058 9.058057 25 6 0 1.310267 5.908270 8.200762 26 6 0 0.057532 9.665801 2.741239 27 6 0 1.171741 9.358335 1.961519 28 6 0 1.260277 9.850206 0.668267 29 6 0 0.278761 10.647973 0.102635 30 6 0 -0.837667 10.960965 0.871633 31 6 0 -0.925919 10.468044 2.162610 32 1 0 4.074857 11.795214 5.907726 33 1 0 0.791915 12.527189 3.452288 34 1 0 0.984179 7.984368 5.301530 35 1 0 -2.195663 8.924061 4.116259 36 1 0 -2.751482 7.048921 8.935557 37 1 0 -1.056043 6.799294 10.478836 38 1 0 0.585272 5.774314 12.005624 39 1 0 3.171096 4.938337 8.671746 40 1 0 1.505829 5.946519 7.135431 41 1 0 1.964102 8.743480 2.368319 42 1 0 0.391098 11.011744 -0.911545 43 1 0 -1.638648 11.580988 0.486643 44 1 0 -0.933331 11.037676 4.900444 45 1 0 -0.173313 10.049984 6.169142 46 1 0 -0.411188 6.478182 3.653675 47 1 0 -2.187123 6.460153 3.608854 48 1 0 -1.280083 7.382841 2.396577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823482 0.000000 3 F 8.713358 5.416095 0.000000 4 O 4.663097 4.225958 4.799023 0.000000 5 N 5.454065 3.844722 5.507743 2.824906 0.000000 6 N 5.981013 5.147120 6.087342 3.062430 1.348047 7 N 7.640931 5.267162 5.406642 4.432515 2.188793 8 N 2.555657 5.212986 7.462988 2.804206 4.379178 9 N 9.344339 12.640147 13.291537 9.064876 10.174503 10 C 7.254942 5.796686 5.984977 4.013149 2.081592 11 C 6.586359 3.962721 5.069324 3.758264 1.345588 12 C 4.073078 2.989376 5.801236 2.416401 1.449184 13 C 4.022420 2.863791 4.882559 1.404818 2.478910 14 C 2.842123 2.977944 5.883185 2.440107 3.839813 15 C 3.722905 3.832674 5.626653 2.925474 5.026486 16 C 1.734703 4.171889 7.186179 2.959715 4.269369 17 C 1.717227 6.248872 9.559033 5.019415 5.935902 18 C 2.539747 6.279880 8.836571 4.123386 5.350303 19 C 8.189419 11.526221 12.386649 8.035537 9.179183 20 C 3.984812 7.573581 9.562207 4.807007 6.061891 21 C 4.697306 8.642199 10.906862 6.124604 7.050929 22 C 6.072240 9.874926 11.722775 7.013702 7.961586 23 C 6.755949 10.156446 11.327530 6.815056 8.004523 24 C 6.293452 9.271949 10.041389 5.664050 7.149943 25 C 4.977458 7.949826 9.085693 4.526401 6.126530 26 C 5.239623 2.369810 3.620100 2.354711 2.964300 27 C 6.417342 3.621561 2.346225 2.649067 3.586781 28 C 7.575187 4.072908 1.343195 4.034812 4.585758 29 C 7.799610 3.615565 2.348954 4.945387 5.057133 30 C 6.865665 2.344451 3.607177 4.793869 4.634326 31 C 5.545926 1.353885 4.062410 3.678136 3.623681 32 H 8.058138 6.870810 6.612335 4.736133 3.122827 33 H 6.738226 3.345204 4.866290 4.243802 2.134601 34 H 4.174949 4.769775 5.748636 0.974051 3.193824 35 H 2.832922 2.247923 6.200976 3.357905 4.124847 36 H 2.453406 7.151714 10.636826 6.083249 6.861610 37 H 4.418431 8.631719 11.410539 6.619063 7.296318 38 H 6.772167 10.728952 12.764202 8.034042 8.809882 39 H 7.120607 9.731486 9.907527 5.854092 7.480954 40 H 4.917783 7.347701 8.089232 3.677783 5.628700 41 H 6.583545 4.512016 2.586519 2.261295 3.714072 42 H 8.832093 4.506323 2.587884 5.988186 6.019435 43 H 7.287388 2.556273 4.508229 5.759966 5.365102 44 H 4.097788 2.295516 6.132936 3.359039 2.079502 45 H 3.530006 3.835360 6.740256 2.708670 2.046900 46 H 4.207534 4.673691 5.548248 2.578857 5.132332 47 H 3.481120 4.402417 6.595642 3.916701 5.940373 48 H 4.618631 3.531006 4.882547 3.303001 5.218968 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470731 6.433699 0.000000 9 N 9.213675 11.324363 7.629219 0.000000 10 C 1.319479 1.359539 5.757547 10.016320 0.000000 11 C 2.201929 1.320056 5.656274 11.365784 2.088283 12 C 2.433889 3.602149 3.347007 10.005410 3.473434 13 C 3.282261 4.361567 2.971127 10.019769 4.255468 14 C 4.613239 5.856039 2.478040 10.050358 5.709918 15 C 5.706742 6.850642 3.165537 10.352477 6.719645 16 C 4.741016 6.423312 1.301393 8.886039 6.000178 17 C 6.087775 8.068855 2.308039 7.753326 7.405051 18 C 5.291405 7.393442 1.381205 6.860457 6.598343 19 C 8.286428 10.449471 6.488660 1.157800 9.171262 20 C 5.678581 7.904987 2.466499 5.386240 6.910560 21 C 6.593774 8.840119 3.731540 4.830830 7.790144 22 C 7.315499 9.569816 4.876905 3.508051 8.409581 23 C 7.228581 9.448627 5.082839 2.596128 8.229086 24 C 6.403021 8.578154 4.250881 3.509153 7.398350 25 C 5.572304 7.763860 2.869478 4.832730 6.694550 26 C 3.974788 4.258982 4.436166 11.377586 4.571689 27 C 4.318618 4.307261 5.220213 11.593880 4.644877 28 C 5.384456 4.840108 6.568738 12.923468 5.462023 29 C 6.077286 5.305165 7.225930 13.985108 6.143820 30 C 5.838424 5.262087 6.684977 13.814226 6.087938 31 C 4.854491 4.757390 5.348730 12.572545 5.350170 32 H 2.099379 2.151779 6.388407 9.748244 1.080648 33 H 3.230187 2.150226 6.131364 12.296084 3.149486 34 H 3.196853 4.953875 1.989103 8.185392 4.315656 35 H 5.108315 6.105178 3.321278 10.944462 6.143882 36 H 6.963847 8.968229 3.350659 7.705472 8.270228 37 H 6.962589 9.159847 4.068337 5.637024 8.184404 38 H 8.148806 10.386750 5.836380 3.486446 9.215138 39 H 6.656701 8.724448 4.893691 3.488568 7.530277 40 H 5.151498 7.234582 2.520586 5.648860 6.243956 41 H 4.115229 4.381581 4.989543 10.819227 4.448701 42 H 7.014187 6.012397 8.301162 14.995929 6.952476 43 H 6.635107 5.943177 7.431674 14.705213 6.862533 44 H 3.262833 3.973283 4.035726 10.906579 4.128596 45 H 2.517045 4.195413 2.730803 9.136809 3.752602 46 H 5.578988 6.864238 2.969653 9.615351 6.578055 47 H 6.621083 7.852123 3.465553 10.532003 7.696646 48 H 6.030025 6.830247 4.170461 11.310892 6.892780 11 12 13 14 15 11 C 0.000000 12 C 2.526196 0.000000 13 C 3.337455 1.550170 0.000000 14 C 4.755683 2.547985 1.560060 0.000000 15 C 5.826003 3.914211 2.550751 1.534577 0.000000 16 C 5.433957 2.956606 2.519084 1.506594 2.483369 17 C 7.215256 4.762274 4.811542 3.914158 4.678286 18 C 6.676626 4.354643 4.269937 3.670100 4.345205 19 C 10.405540 8.932885 8.939960 8.923899 9.256547 20 C 7.401377 5.332698 5.288854 4.937121 5.476646 21 C 8.389574 6.364571 6.525101 6.143601 6.766524 22 C 9.275352 7.444705 7.595360 7.343213 7.880837 23 C 9.276433 7.635805 7.630926 7.538006 7.919835 24 C 8.393982 6.804146 6.610736 6.600953 6.860477 25 C 7.410624 5.607013 5.353584 5.237970 5.549754 26 C 3.204846 2.506216 1.524008 2.531159 3.007449 27 C 3.585788 3.567371 2.536667 3.624139 3.676926 28 C 4.216069 4.697442 3.806866 4.769542 4.686282 29 C 4.522010 5.053059 4.347782 5.121565 5.140126 30 C 4.220697 4.367318 3.843092 4.414620 4.682513 31 C 3.565549 3.090522 2.553927 3.112108 3.645296 32 H 3.131690 4.459109 5.181263 6.615917 7.564969 33 H 1.081526 2.858230 3.533801 4.812070 5.838701 34 H 4.330571 2.639194 1.931184 2.516925 3.080890 35 H 4.882056 2.764152 2.165461 1.093078 2.160176 36 H 8.138546 5.719194 5.869577 4.950121 5.679312 37 H 8.624986 6.510537 6.806955 6.303865 7.043743 38 H 10.114014 8.304066 8.555248 8.274761 8.862239 39 H 8.648745 7.269431 6.960626 7.081616 7.203283 40 H 6.857543 5.127031 4.641950 4.613484 4.772087 41 H 3.893034 3.818177 2.738816 3.875535 3.820468 42 H 5.345599 6.097972 5.430693 6.173529 6.109571 43 H 4.877124 5.043948 4.688095 5.085035 5.399732 44 H 2.739810 1.091309 2.188556 2.812823 4.236296 45 H 3.312782 1.091497 2.178737 2.764245 4.187534 46 H 5.995625 4.196728 2.768768 2.164384 1.091919 47 H 6.786052 4.711300 3.502285 2.170086 1.092080 48 H 5.787715 4.240022 2.811284 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737536 6.609163 5.702664 0.000000 20 C 3.595657 2.535437 1.474314 4.228441 0.000000 21 C 4.715904 3.024821 2.502026 3.721409 1.400894 22 C 5.973020 4.402659 3.774264 2.455102 2.421011 23 C 6.315638 5.195994 4.264347 1.438328 2.790114 24 C 5.539663 4.938890 3.764966 2.455422 2.420930 25 C 4.155424 3.758398 2.487087 3.722705 1.400266 26 C 3.861097 6.236576 5.760361 10.324595 6.780059 27 C 4.887743 7.254507 6.588927 10.604584 7.422735 28 C 6.137823 8.539374 7.938890 11.952580 8.804187 29 C 6.574854 8.973955 8.562233 12.974738 9.576886 30 C 5.853877 8.177493 7.947012 12.754527 9.093685 31 C 4.505683 6.812036 6.585288 11.493614 7.752666 32 H 6.794397 8.027897 7.129965 8.996482 7.234739 33 H 5.689540 7.596716 7.198247 11.304641 8.074383 34 H 2.498512 4.254637 3.238597 7.131613 3.837382 35 H 2.120639 4.258130 4.328280 9.804373 5.703438 36 H 3.489110 1.079825 2.209506 6.601054 2.936010 37 H 4.817909 2.735742 2.724553 4.588810 2.160536 38 H 6.862118 5.069352 4.649797 2.672808 3.405716 39 H 6.185193 5.879153 4.636419 2.673509 3.405666 40 H 3.775454 4.026345 2.685157 4.598349 2.150295 41 H 4.926460 7.183797 6.342027 9.873602 6.990624 42 H 7.640131 10.040742 9.640467 14.000266 10.650486 43 H 6.487052 8.716782 8.629855 13.627487 9.850509 44 H 3.345114 5.071526 4.942244 9.817368 6.063216 45 H 2.569438 3.921433 3.503302 8.052685 4.427180 46 H 2.756639 4.792212 4.175581 8.556119 5.070428 47 H 2.695591 4.495207 4.396653 9.427653 5.582061 48 H 3.437608 5.711960 5.399996 10.231230 6.522185 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428475 1.398923 0.000000 25 C 2.416863 2.791650 2.407601 1.387000 0.000000 26 C 8.039684 9.088881 9.052718 7.960468 6.744981 27 C 8.742968 9.662086 9.429796 8.224165 7.130939 28 C 10.124831 11.048116 10.798524 9.574751 8.501756 29 C 10.856405 11.878730 11.758064 10.592772 9.439728 30 C 10.305030 11.424540 11.465028 10.395879 9.157483 31 C 8.941627 10.082119 10.177902 9.157453 7.889953 32 H 8.031652 8.485576 8.196415 7.411275 6.896165 33 H 9.086024 10.059213 10.122988 9.227873 8.162524 34 H 5.161024 6.046570 5.877837 4.761883 3.580791 35 H 6.797576 8.069323 8.395015 7.546217 6.170065 36 H 2.925190 4.245393 5.260723 5.278612 4.282384 37 H 1.084724 2.136002 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875115 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392466 2.145666 1.083807 41 H 8.332234 9.136722 8.770690 7.509962 6.517923 42 H 11.935827 12.948623 12.801993 11.617415 10.484487 43 H 11.011466 12.183009 12.309367 11.289517 10.019155 44 H 7.008693 8.169506 8.490035 7.733619 6.498973 45 H 5.361550 6.453517 6.740602 6.028629 4.845853 46 H 6.427416 7.413038 7.282401 6.126809 4.895325 47 H 6.781938 7.935304 8.076643 7.110662 5.798442 48 H 7.826847 8.927763 8.917572 7.806762 6.524787 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540752 5.471655 6.257543 7.030334 7.084567 33 H 3.038495 3.522541 3.890550 3.874914 3.430507 34 H 3.200153 3.616440 5.002471 5.883955 5.639437 35 H 2.741851 4.021307 4.968895 5.020341 4.064570 36 H 7.287536 8.328402 9.606742 10.007800 9.164805 37 H 8.326302 9.168228 10.531888 11.147178 10.472132 38 H 10.062356 10.680506 12.066657 12.865756 12.364946 39 H 8.198420 8.280154 9.582972 10.695570 10.638796 40 H 5.936290 6.206567 7.557995 8.548075 8.358936 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166665 1.083613 44 H 2.743358 3.986074 4.912568 4.963870 4.030676 45 H 3.457080 4.471201 5.688121 6.112648 5.416166 46 H 3.348604 3.696531 4.803853 5.520242 5.293108 47 H 4.008417 4.732350 5.658982 5.992661 5.437896 48 H 2.668316 3.178567 3.940605 4.284069 3.914608 31 32 33 34 35 31 C 0.000000 32 H 6.387099 0.000000 33 H 2.975618 4.164453 0.000000 34 H 4.435081 4.943917 4.908553 0.000000 35 H 2.795153 7.125468 4.727474 3.521262 0.000000 36 H 7.803582 8.848388 8.522518 5.294938 5.201030 37 H 9.090450 8.495905 9.251816 5.689587 6.804098 38 H 11.009075 9.252719 10.899706 7.070244 8.938489 39 H 9.472700 7.448044 9.512829 5.041752 8.089533 40 H 7.147485 6.504953 7.574988 2.790724 5.628694 41 H 3.371744 5.127940 4.106759 3.184373 4.515700 42 H 3.388299 7.790145 4.636839 6.936790 6.027319 43 H 2.134360 7.878970 3.949429 6.557289 4.532509 44 H 2.796474 5.164342 2.700422 3.627727 2.583756 45 H 4.097986 4.600121 3.801250 2.521767 3.093854 46 H 4.290364 7.312741 6.170778 2.632693 3.062786 47 H 4.443585 8.541667 6.760777 3.904553 2.515626 48 H 3.114265 7.776412 5.645531 3.731953 2.484140 36 37 38 39 40 36 H 0.000000 37 H 2.306196 0.000000 38 H 4.709976 2.464870 0.000000 39 H 6.292940 4.959580 4.301173 0.000000 40 H 4.751888 4.297530 4.959422 2.479881 0.000000 41 H 8.260562 8.870266 10.178152 7.461176 5.546023 42 H 11.070013 12.230279 13.939930 11.681358 9.573555 43 H 9.652055 11.092698 13.090081 11.586818 9.265061 44 H 5.958018 7.006954 8.971774 8.262625 6.071619 45 H 4.827669 5.469887 7.274705 6.601290 4.537804 46 H 5.805256 6.863073 8.440582 6.354913 4.010018 47 H 5.388776 6.970725 8.869177 7.527238 5.132101 48 H 6.710796 8.106395 9.919713 8.072567 5.681643 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529593 0.000000 44 H 4.479968 5.961040 4.502699 0.000000 45 H 4.552115 7.167961 6.064814 1.778415 0.000000 46 H 3.525013 6.483678 6.129876 4.755634 4.375149 47 H 4.897467 6.913625 6.022621 4.918731 4.847411 48 H 3.518078 5.187046 4.626105 4.443805 4.750878 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361370 0.0722602 0.0650453 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9197542937 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000027 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2206. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3228 384. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2206. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2767 371. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 -0.000000076 -0.000003376 -0.000001563 2 9 -0.000001008 -0.000001412 -0.000000336 3 9 0.000001378 0.000003414 0.000001110 4 8 0.000000511 0.000001032 0.000000263 5 7 -0.000002078 0.000000831 0.000001099 6 7 -0.000002453 0.000001595 0.000001396 7 7 -0.000003205 0.000002509 0.000002077 8 7 0.000000596 -0.000000988 -0.000000586 9 7 0.000001253 0.000001212 0.000000191 10 6 -0.000002977 0.000002515 0.000002122 11 6 -0.000002881 0.000001405 0.000001549 12 6 -0.000001621 -0.000000248 0.000000394 13 6 -0.000000048 -0.000000008 -0.000000032 14 6 0.000000578 -0.000001207 -0.000000777 15 6 0.000002190 -0.000000928 -0.000001098 16 6 0.000000622 -0.000001774 -0.000000907 17 6 0.000000141 -0.000003114 -0.000001446 18 6 0.000000482 -0.000001755 -0.000001007 19 6 0.000001041 0.000000707 -0.000000059 20 6 0.000000589 -0.000001147 -0.000000691 21 6 0.000000060 -0.000001787 -0.000000811 22 6 0.000000267 -0.000001204 -0.000000579 23 6 0.000000878 0.000000116 -0.000000300 24 6 0.000001485 0.000000707 -0.000000066 25 6 0.000001242 0.000000137 -0.000000334 26 6 0.000000053 0.000000537 0.000000256 27 6 0.000000668 0.000001790 0.000000573 28 6 0.000000763 0.000002225 0.000000796 29 6 0.000000249 0.000001485 0.000000596 30 6 -0.000000363 0.000000258 0.000000210 31 6 -0.000000415 -0.000000216 0.000000054 32 1 -0.000003175 0.000003306 0.000002481 33 1 -0.000002852 0.000000974 0.000001342 34 1 0.000000572 0.000000615 0.000000142 35 1 0.000000190 -0.000001946 -0.000000915 36 1 -0.000000092 -0.000003830 -0.000001692 37 1 -0.000000501 -0.000002732 -0.000001079 38 1 -0.000000186 -0.000001663 -0.000000699 39 1 0.000001956 0.000001710 0.000000151 40 1 0.000001678 0.000000610 -0.000000246 41 1 0.000001086 0.000002367 0.000000725 42 1 0.000000345 0.000001885 0.000000729 43 1 -0.000000735 -0.000000384 0.000000057 44 1 -0.000002083 -0.000001018 0.000000204 45 1 -0.000001690 -0.000000656 0.000000214 46 1 0.000002616 -0.000000171 -0.000000894 47 1 0.000002652 -0.000001787 -0.000001634 48 1 0.000002300 -0.000000592 -0.000000982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003830 RMS 0.000001443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000039 Search for a local minimum. Step number 87 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 87 DE= -1.86D-11 DEPred=-1.52D-11 R= 1.23D+00 Trust test= 1.23D+00 RLast= 5.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 0 1 1 -1 1 0 Eigenvalues --- 0.00164 0.00256 0.00290 0.00342 0.00673 Eigenvalues --- 0.00833 0.01003 0.01307 0.01439 0.01642 Eigenvalues --- 0.01718 0.01822 0.01910 0.02091 0.02102 Eigenvalues --- 0.02151 0.02161 0.02193 0.02198 0.02204 Eigenvalues --- 0.02209 0.02213 0.02224 0.02234 0.02242 Eigenvalues --- 0.02268 0.02274 0.02289 0.02315 0.02464 Eigenvalues --- 0.02489 0.02652 0.03059 0.03816 0.04577 Eigenvalues --- 0.04879 0.05146 0.05409 0.05555 0.05613 Eigenvalues --- 0.05666 0.06024 0.06649 0.06835 0.07353 Eigenvalues --- 0.07935 0.08397 0.08748 0.09523 0.12720 Eigenvalues --- 0.14682 0.15509 0.15947 0.15975 0.15985 Eigenvalues --- 0.16001 0.16004 0.16004 0.16010 0.16014 Eigenvalues --- 0.16032 0.16062 0.16262 0.17128 0.17550 Eigenvalues --- 0.18887 0.20009 0.21908 0.21944 0.22053 Eigenvalues --- 0.22788 0.22959 0.23341 0.23724 0.24056 Eigenvalues --- 0.24614 0.24678 0.24917 0.24947 0.24991 Eigenvalues --- 0.25133 0.25694 0.25950 0.26472 0.27416 Eigenvalues --- 0.29344 0.29448 0.29760 0.30932 0.31435 Eigenvalues --- 0.33305 0.34210 0.34242 0.34577 0.34603 Eigenvalues --- 0.34709 0.34874 0.35004 0.35447 0.35482 Eigenvalues --- 0.35499 0.35526 0.35551 0.35593 0.35665 Eigenvalues --- 0.35728 0.35837 0.36117 0.36312 0.37749 Eigenvalues --- 0.38631 0.39507 0.40423 0.42454 0.42564 Eigenvalues --- 0.43090 0.43730 0.45835 0.46102 0.46641 Eigenvalues --- 0.46936 0.47048 0.47154 0.47502 0.47735 Eigenvalues --- 0.48057 0.49185 0.50472 0.52174 0.52466 Eigenvalues --- 0.53280 0.53761 0.54289 0.56541 0.60096 Eigenvalues --- 0.65032 0.68477 1.30805 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-3.85396074D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.65583 0.34417 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000599 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 0.00000 0.00000 3.27811 R2 3.24509 0.00000 0.00000 0.00000 0.00000 3.24509 R3 2.55847 -0.00000 -0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 -0.00000 0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 0.00000 0.00000 0.00000 0.00000 1.84069 R7 2.54744 -0.00000 -0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 -0.00000 -0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 -0.00000 0.00000 -0.00000 0.00000 2.49345 R11 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R12 2.49454 0.00000 -0.00000 0.00000 0.00000 2.49454 R13 2.45928 -0.00000 0.00000 0.00000 0.00000 2.45928 R14 2.61010 -0.00000 0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R17 2.04379 -0.00000 -0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 0.00000 0.00000 0.00000 0.00000 2.92940 R19 2.06227 -0.00000 -0.00000 -0.00000 -0.00000 2.06227 R20 2.06263 -0.00000 -0.00000 -0.00000 -0.00000 2.06263 R21 2.94809 0.00000 -0.00000 0.00000 0.00000 2.94809 R22 2.87996 -0.00000 0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 -0.00000 0.00000 -0.00000 0.00000 2.89993 R24 2.84705 0.00000 0.00000 0.00000 0.00000 2.84705 R25 2.06562 -0.00000 0.00000 -0.00000 0.00000 2.06562 R26 2.06343 -0.00000 0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R28 2.06416 -0.00000 -0.00000 -0.00000 -0.00000 2.06416 R29 2.58320 -0.00000 -0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R31 2.78605 0.00000 -0.00000 -0.00000 -0.00000 2.78605 R32 2.71805 -0.00000 -0.00000 0.00000 0.00000 2.71805 R33 2.64731 0.00000 -0.00000 -0.00000 -0.00000 2.64731 R34 2.64612 -0.00000 -0.00000 -0.00000 -0.00000 2.64612 R35 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04983 0.00000 0.00000 -0.00000 0.00000 2.04983 R37 2.64540 -0.00000 -0.00000 0.00000 0.00000 2.64540 R38 2.04852 -0.00000 -0.00000 0.00000 -0.00000 2.04852 R39 2.64358 -0.00000 -0.00000 0.00000 0.00000 2.64358 R40 2.62105 0.00000 -0.00000 0.00000 0.00000 2.62105 R41 2.04872 -0.00000 -0.00000 0.00000 -0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63477 0.00000 0.00000 0.00000 0.00000 2.63477 R44 2.63587 0.00000 -0.00000 -0.00000 -0.00000 2.63587 R45 2.62003 -0.00000 -0.00000 -0.00000 -0.00000 2.62003 R46 2.04525 0.00000 0.00000 0.00000 0.00000 2.04525 R47 2.61831 0.00000 0.00000 0.00000 0.00000 2.61831 R48 2.62919 -0.00000 -0.00000 -0.00000 -0.00000 2.62919 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61669 0.00000 0.00000 0.00000 0.00000 2.61669 R51 2.04773 -0.00000 -0.00000 -0.00000 -0.00000 2.04773 A1 1.56221 -0.00000 -0.00000 -0.00000 -0.00000 1.56220 A2 1.87019 0.00000 -0.00000 0.00000 -0.00000 1.87019 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11010 -0.00000 0.00000 0.00000 0.00000 2.11010 A5 2.25696 -0.00000 -0.00000 -0.00000 -0.00000 2.25696 A6 1.79034 0.00000 -0.00000 -0.00000 -0.00000 1.79034 A7 1.78701 -0.00000 -0.00000 -0.00000 -0.00000 1.78701 A8 1.95473 0.00000 0.00000 0.00000 0.00000 1.95473 A9 2.00678 -0.00000 0.00000 -0.00000 -0.00000 2.00678 A10 2.12408 0.00000 -0.00000 0.00000 0.00000 2.12408 A11 2.15231 -0.00000 -0.00000 -0.00000 -0.00000 2.15231 A12 1.92665 -0.00000 -0.00000 -0.00000 -0.00000 1.92665 A13 2.14307 -0.00000 -0.00000 -0.00000 -0.00000 2.14307 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94488 -0.00000 -0.00000 -0.00000 -0.00000 1.94488 A16 1.90357 0.00000 -0.00000 0.00000 -0.00000 1.90357 A17 1.85871 0.00000 0.00000 -0.00000 0.00000 1.85871 A18 1.93203 0.00000 -0.00000 -0.00000 -0.00000 1.93203 A19 1.91832 0.00000 0.00000 0.00000 0.00000 1.91832 A20 1.90455 -0.00000 0.00000 -0.00000 0.00000 1.90455 A21 1.91323 -0.00000 0.00000 0.00000 0.00000 1.91323 A22 1.93146 -0.00000 -0.00000 -0.00000 -0.00000 1.93146 A23 1.86668 0.00000 -0.00000 0.00000 -0.00000 1.86668 A24 1.92012 0.00000 0.00000 -0.00000 0.00000 1.92012 A25 1.90626 -0.00000 -0.00000 -0.00000 -0.00000 1.90626 A26 1.92525 -0.00000 -0.00000 0.00000 0.00000 1.92525 A27 1.93770 -0.00000 0.00000 0.00000 0.00000 1.93770 A28 1.92766 0.00000 0.00000 -0.00000 0.00000 1.92767 A29 1.88702 0.00000 0.00000 0.00000 0.00000 1.88702 A30 1.91087 -0.00000 -0.00000 0.00000 -0.00000 1.91087 A31 1.91011 0.00000 -0.00000 -0.00000 -0.00000 1.91011 A32 1.88964 -0.00000 -0.00000 -0.00000 -0.00000 1.88964 A33 1.91705 0.00000 -0.00000 0.00000 0.00000 1.91705 A34 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A35 1.92856 -0.00000 -0.00000 -0.00000 -0.00000 1.92856 A36 1.90015 -0.00000 0.00000 -0.00000 0.00000 1.90015 A37 1.89871 0.00000 0.00000 0.00000 0.00000 1.89871 A38 1.89408 0.00000 -0.00000 -0.00000 -0.00000 1.89408 A39 1.98777 0.00000 -0.00000 0.00000 -0.00000 1.98777 A40 2.13580 -0.00000 -0.00000 -0.00000 -0.00000 2.13580 A41 2.15943 0.00000 0.00000 0.00000 0.00000 2.15943 A42 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A43 2.11004 -0.00000 0.00000 -0.00000 0.00000 2.11004 A44 2.24687 -0.00000 -0.00000 -0.00000 -0.00000 2.24687 A45 1.99397 -0.00000 -0.00000 -0.00000 -0.00000 1.99397 A46 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A47 2.20435 -0.00000 -0.00000 -0.00000 -0.00000 2.20435 A48 2.11087 0.00000 -0.00000 -0.00000 -0.00000 2.11087 A49 2.09071 0.00000 0.00000 -0.00000 0.00000 2.09071 A50 2.08160 -0.00000 0.00000 0.00000 0.00000 2.08160 A51 2.10532 -0.00000 -0.00000 0.00000 -0.00000 2.10532 A52 2.09789 -0.00000 -0.00000 -0.00000 -0.00000 2.09789 A53 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A54 2.08665 -0.00000 -0.00000 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0.00000 0.00000 -0.00135 D116 3.13938 0.00000 0.00000 0.00000 0.00000 3.13938 D117 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D118 3.14050 -0.00000 -0.00000 -0.00000 -0.00000 3.14050 D119 -3.14066 -0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D120 -0.00021 -0.00000 -0.00000 -0.00000 -0.00000 -0.00021 D121 3.13044 -0.00000 0.00000 -0.00000 0.00000 3.13044 D122 0.00140 0.00000 0.00000 -0.00000 -0.00000 0.00140 D123 -0.01003 -0.00000 0.00000 -0.00000 0.00000 -0.01003 D124 -3.13907 0.00000 0.00000 -0.00000 -0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.765811D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963043 7.943673 6.660943 2 9 0 -2.017630 10.800366 2.891127 3 9 0 2.343938 9.541044 -0.062670 4 8 0 1.107474 8.410677 4.434445 5 7 0 1.136136 11.165385 5.059629 6 7 0 2.178845 10.894602 5.869978 7 7 0 2.712383 12.542414 4.419275 8 7 0 -0.481838 7.355686 6.489840 9 7 0 3.710785 4.229994 12.044743 10 6 0 3.096911 11.744546 5.450727 11 6 0 1.473315 12.143710 4.199515 12 6 0 -0.086402 10.390974 5.135927 13 6 0 -0.045352 9.171867 4.179309 14 6 0 -1.329317 8.305107 4.363561 15 6 0 -1.300519 7.076308 3.444785 16 6 0 -1.461612 7.858341 5.796294 17 6 0 -2.194836 7.254293 8.033343 18 6 0 -0.875555 7.013308 7.768703 19 6 0 2.937352 4.702956 11.324597 20 6 0 0.107872 6.426480 8.697199 21 6 0 -0.142376 6.376822 10.074666 22 6 0 0.779902 5.809691 10.939796 23 6 0 1.975697 5.289824 10.430397 24 6 0 2.242051 5.342064 9.058059 25 6 0 1.310268 5.908273 8.200763 26 6 0 0.057532 9.665801 2.741239 27 6 0 1.171739 9.358335 1.961518 28 6 0 1.260276 9.850207 0.668266 29 6 0 0.278760 10.647977 0.102636 30 6 0 -0.837666 10.960970 0.871636 31 6 0 -0.925918 10.468047 2.162612 32 1 0 4.074863 11.795203 5.907724 33 1 0 0.791916 12.527191 3.452296 34 1 0 0.984178 7.984364 5.301528 35 1 0 -2.195664 8.924062 4.116260 36 1 0 -2.751486 7.048906 8.935551 37 1 0 -1.056045 6.799294 10.478834 38 1 0 0.585272 5.774320 12.005625 39 1 0 3.171100 4.938346 8.671749 40 1 0 1.505831 5.946521 7.135432 41 1 0 1.964100 8.743477 2.368315 42 1 0 0.391097 11.011750 -0.911543 43 1 0 -1.638647 11.580995 0.486648 44 1 0 -0.933327 11.037674 4.900447 45 1 0 -0.173310 10.049979 6.169143 46 1 0 -0.411194 6.478181 3.653669 47 1 0 -2.187129 6.460156 3.608850 48 1 0 -1.280088 7.382845 2.396574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823486 0.000000 3 F 8.713359 5.416095 0.000000 4 O 4.663099 4.225958 4.799023 0.000000 5 N 5.454073 3.844721 5.507742 2.824906 0.000000 6 N 5.981021 5.147119 6.087339 3.062429 1.348047 7 N 7.640939 5.267161 5.406645 4.432518 2.188793 8 N 2.555657 5.212985 7.462988 2.804205 4.379173 9 N 9.344339 12.640142 13.291538 9.064875 10.174491 10 C 7.254951 5.796685 5.984976 4.013150 2.081592 11 C 6.586366 3.962720 5.069327 3.758267 1.345588 12 C 4.073085 2.989376 5.801236 2.416401 1.449184 13 C 4.022423 2.863791 4.882559 1.404818 2.478910 14 C 2.842122 2.977945 5.883185 2.440107 3.839813 15 C 3.722900 3.832674 5.626653 2.925474 5.026486 16 C 1.734703 4.171890 7.186179 2.959715 4.269369 17 C 1.717227 6.248874 9.559034 5.019416 5.935907 18 C 2.539747 6.279880 8.836571 4.123387 5.350302 19 C 8.189419 11.526217 12.386650 8.035536 9.179172 20 C 3.984812 7.573580 9.562208 4.807006 6.061886 21 C 4.697306 8.642196 10.906862 6.124604 7.050924 22 C 6.072240 9.874923 11.722776 7.013702 7.961578 23 C 6.755949 10.156443 11.327530 6.815055 8.004513 24 C 6.293452 9.271946 10.041390 5.664049 7.149934 25 C 4.977458 7.949825 9.085694 4.526400 6.126523 26 C 5.239625 2.369810 3.620101 2.354711 2.964300 27 C 6.417343 3.621561 2.346225 2.649067 3.586780 28 C 7.575188 4.072908 1.343195 4.034811 4.585758 29 C 7.799611 3.615565 2.348954 4.945387 5.057132 30 C 6.865667 2.344451 3.607177 4.793869 4.634326 31 C 5.545929 1.353885 4.062410 3.678136 3.623680 32 H 8.058147 6.870809 6.612333 4.736134 3.122827 33 H 6.738232 3.345203 4.866296 4.243805 2.134601 34 H 4.174952 4.769775 5.748636 0.974052 3.193823 35 H 2.832922 2.247924 6.200976 3.357905 4.124847 36 H 2.453406 7.151717 10.636826 6.083251 6.861616 37 H 4.418431 8.631716 11.410538 6.619063 7.296314 38 H 6.772167 10.728947 12.764203 8.034042 8.809875 39 H 7.120607 9.731485 9.907528 5.854091 7.480943 40 H 4.917783 7.347701 8.089233 3.677782 5.628693 41 H 6.583546 4.512016 2.586519 2.261295 3.714072 42 H 8.832095 4.506323 2.587884 5.988186 6.019434 43 H 7.287391 2.556273 4.508229 5.759966 5.365102 44 H 4.097796 2.295516 6.132936 3.359039 2.079502 45 H 3.530015 3.835360 6.740255 2.708670 2.046900 46 H 4.207529 4.673691 5.548248 2.578857 5.132333 47 H 3.481112 4.402417 6.595642 3.916701 5.940373 48 H 4.618627 3.531006 4.882547 3.303001 5.218967 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470726 6.433696 0.000000 9 N 9.213661 11.324349 7.629219 0.000000 10 C 1.319479 1.359539 5.757543 10.016306 0.000000 11 C 2.201929 1.320056 5.656270 11.365772 2.088283 12 C 2.433889 3.602149 3.347003 10.005401 3.473434 13 C 3.282260 4.361568 2.971126 10.019767 4.255468 14 C 4.613239 5.856041 2.478040 10.050359 5.709919 15 C 5.706741 6.850644 3.165541 10.352484 6.719646 16 C 4.741016 6.423313 1.301393 8.886039 6.000179 17 C 6.087781 8.068860 2.308039 7.753326 7.405057 18 C 5.291404 7.393441 1.381204 6.860457 6.598342 19 C 8.286416 10.449459 6.488661 1.157800 9.171249 20 C 5.678575 7.904983 2.466499 5.386240 6.910555 21 C 6.593770 8.840114 3.731539 4.830830 7.790139 22 C 7.315491 9.569808 4.876905 3.508051 8.409573 23 C 7.228570 9.448617 5.082839 2.596128 8.229075 24 C 6.403009 8.578144 4.250882 3.509153 7.398338 25 C 5.572294 7.763853 2.869479 4.832730 6.694542 26 C 3.974787 4.258984 4.436165 11.377584 4.571689 27 C 4.318616 4.307263 5.220213 11.593880 4.644876 28 C 5.384453 4.840110 6.568738 12.923467 5.462022 29 C 6.077284 5.305166 7.225930 13.985106 6.143819 30 C 5.838422 5.262087 6.684976 13.814223 6.087937 31 C 4.854489 4.757390 5.348729 12.572542 5.350169 32 H 2.099379 2.151779 6.388403 9.748228 1.080648 33 H 3.230186 2.150226 6.131361 12.296073 3.149486 34 H 3.196850 4.953875 1.989102 8.185391 4.315655 35 H 5.108315 6.105179 3.321277 10.944462 6.143882 36 H 6.963855 8.968235 3.350659 7.705471 8.270235 37 H 6.962587 9.159843 4.068336 5.637024 8.184402 38 H 8.148799 10.386741 5.836379 3.486446 9.215130 39 H 6.656687 8.724437 4.893692 3.488568 7.530263 40 H 5.151488 7.234576 2.520588 5.648860 6.243947 41 H 4.115227 4.381584 4.989543 10.819228 4.448701 42 H 7.014185 6.012398 8.301162 14.995929 6.952474 43 H 6.635106 5.943177 7.431673 14.705210 6.862532 44 H 3.262833 3.973282 4.035722 10.906569 4.128596 45 H 2.517045 4.195413 2.730797 9.136799 3.752603 46 H 5.578987 6.864241 2.969658 9.615361 6.578056 47 H 6.621083 7.852125 3.465558 10.532013 7.696647 48 H 6.030024 6.830249 4.170464 11.310899 6.892780 11 12 13 14 15 11 C 0.000000 12 C 2.526196 0.000000 13 C 3.337456 1.550170 0.000000 14 C 4.755684 2.547985 1.560060 0.000000 15 C 5.826005 3.914211 2.550751 1.534577 0.000000 16 C 5.433958 2.956606 2.519084 1.506594 2.483369 17 C 7.215260 4.762277 4.811543 3.914158 4.678285 18 C 6.676625 4.354641 4.269937 3.670100 4.345207 19 C 10.405529 8.932877 8.939957 8.923900 9.256554 20 C 7.401373 5.332693 5.288852 4.937122 5.476650 21 C 8.389568 6.364566 6.525100 6.143601 6.766528 22 C 9.275344 7.444699 7.595358 7.343213 7.880841 23 C 9.276424 7.635798 7.630924 7.538007 7.919842 24 C 8.393974 6.804139 6.610734 6.600955 6.860484 25 C 7.410618 5.607007 5.353583 5.237971 5.549760 26 C 3.204847 2.506216 1.524008 2.531159 3.007449 27 C 3.585791 3.567371 2.536667 3.624139 3.676926 28 C 4.216072 4.697442 3.806866 4.769542 4.686282 29 C 4.522012 5.053059 4.347782 5.121565 5.140126 30 C 4.220698 4.367318 3.843092 4.414620 4.682513 31 C 3.565549 3.090522 2.553927 3.112108 3.645296 32 H 3.131690 4.459109 5.181263 6.615918 7.564969 33 H 1.081526 2.858229 3.533803 4.812071 5.838704 34 H 4.330572 2.639193 1.931184 2.516926 3.080893 35 H 4.882056 2.764152 2.165461 1.093078 2.160176 36 H 8.138551 5.719199 5.869579 4.950120 5.679310 37 H 8.624981 6.510532 6.806954 6.303864 7.043745 38 H 10.114006 8.304059 8.555246 8.274761 8.862243 39 H 8.648736 7.269423 6.960624 7.081618 7.203292 40 H 6.857538 5.127026 4.641949 4.613487 4.772095 41 H 3.893038 3.818177 2.738816 3.875535 3.820468 42 H 5.345601 6.097971 5.430693 6.173529 6.109571 43 H 4.877124 5.043948 4.688095 5.085035 5.399732 44 H 2.739808 1.091309 2.188556 2.812823 4.236295 45 H 3.312781 1.091497 2.178737 2.764246 4.187534 46 H 5.995627 4.196728 2.768768 2.164384 1.091919 47 H 6.786054 4.711300 3.502286 2.170086 1.092080 48 H 5.787717 4.240022 2.811284 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737537 6.609162 5.702664 0.000000 20 C 3.595657 2.535437 1.474314 4.228441 0.000000 21 C 4.715903 3.024821 2.502026 3.721409 1.400894 22 C 5.973019 4.402659 3.774264 2.455102 2.421011 23 C 6.315638 5.195993 4.264347 1.438329 2.790114 24 C 5.539664 4.938889 3.764966 2.455422 2.420930 25 C 4.155425 3.758398 2.487087 3.722705 1.400266 26 C 3.861097 6.236577 5.760361 10.324593 6.780058 27 C 4.887743 7.254508 6.588927 10.604584 7.422735 28 C 6.137823 8.539375 7.938890 11.952580 8.804187 29 C 6.574854 8.973956 8.562233 12.974737 9.576886 30 C 5.853877 8.177495 7.947012 12.754525 9.093684 31 C 4.505683 6.812037 6.585288 11.493612 7.752665 32 H 6.794398 8.027904 7.129965 8.996467 7.234734 33 H 5.689541 7.596718 7.198245 11.304631 8.074379 34 H 2.498513 4.254639 3.238597 7.131612 3.837382 35 H 2.120639 4.258130 4.328280 9.804372 5.703437 36 H 3.489110 1.079825 2.209506 6.601054 2.936010 37 H 4.817908 2.735743 2.724553 4.588810 2.160535 38 H 6.862118 5.069353 4.649797 2.672808 3.405716 39 H 6.185194 5.879153 4.636419 2.673509 3.405666 40 H 3.775455 4.026344 2.685157 4.598349 2.150295 41 H 4.926460 7.183798 6.342027 9.873602 6.990624 42 H 7.640131 10.040743 9.640467 14.000265 10.650485 43 H 6.487052 8.716783 8.629855 13.627485 9.850508 44 H 3.345114 5.071530 4.942242 9.817359 6.063212 45 H 2.569439 3.921437 3.503300 8.052676 4.427175 46 H 2.756640 4.792210 4.175583 8.556128 5.070434 47 H 2.695591 4.495204 4.396656 9.427662 5.582066 48 H 3.437608 5.711958 5.399998 10.231237 6.522189 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428475 1.398923 0.000000 25 C 2.416863 2.791650 2.407601 1.387000 0.000000 26 C 8.039682 9.088880 9.052717 7.960467 6.744981 27 C 8.742968 9.662085 9.429796 8.224165 7.130940 28 C 10.124831 11.048115 10.798524 9.574751 8.501756 29 C 10.856403 11.878728 11.758063 10.592772 9.439728 30 C 10.305028 11.424537 11.465027 10.395878 9.157482 31 C 8.941625 10.082116 10.177899 9.157451 7.889952 32 H 8.031647 8.485568 8.196403 7.411262 6.896156 33 H 9.086018 10.059205 10.122979 9.227866 8.162518 34 H 5.161024 6.046569 5.877836 4.761882 3.580790 35 H 6.797575 8.069321 8.395014 7.546218 6.170066 36 H 2.925190 4.245393 5.260722 5.278611 4.282383 37 H 1.084724 2.136002 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875115 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332235 9.136723 8.770691 7.509962 6.517924 42 H 11.935826 12.948622 12.801992 11.617415 10.484487 43 H 11.011464 12.183006 12.309365 11.289516 10.019155 44 H 7.008687 8.169499 8.490027 7.733611 6.498967 45 H 5.361544 6.453510 6.740593 6.028621 4.845845 46 H 6.427421 7.413045 7.282409 6.126818 4.895334 47 H 6.781942 7.935310 8.076652 7.110671 5.798451 48 H 7.826850 8.927767 8.917578 7.806769 6.524793 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540751 5.471654 6.257541 7.030332 7.084566 33 H 3.038499 3.522546 3.890556 3.874918 3.430509 34 H 3.200153 3.616441 5.002471 5.883955 5.639437 35 H 2.741851 4.021307 4.968896 5.020342 4.064571 36 H 7.287538 8.328403 9.606743 10.007801 9.164806 37 H 8.326300 9.168227 10.531887 11.147176 10.472129 38 H 10.062354 10.680505 12.066656 12.865754 12.364943 39 H 8.198420 8.280154 9.582973 10.695570 10.638796 40 H 5.936290 6.206567 7.557996 8.548076 8.358937 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166664 1.083613 44 H 2.743358 3.986074 4.912568 4.963870 4.030676 45 H 3.457080 4.471201 5.688121 6.112648 5.416166 46 H 3.348604 3.696530 4.803853 5.520242 5.293107 47 H 4.008417 4.732350 5.658982 5.992661 5.437896 48 H 2.668316 3.178568 3.940606 4.284069 3.914608 31 32 33 34 35 31 C 0.000000 32 H 6.387097 0.000000 33 H 2.975620 4.164453 0.000000 34 H 4.435081 4.943915 4.908554 0.000000 35 H 2.795154 7.125468 4.727475 3.521262 0.000000 36 H 7.803584 8.848396 8.522522 5.294940 5.201030 37 H 9.090447 8.495903 9.251810 5.689587 6.804095 38 H 11.009072 9.252712 10.899697 7.070243 8.938487 39 H 9.472699 7.448028 9.512822 5.041750 8.089534 40 H 7.147485 6.504943 7.574984 2.790722 5.628695 41 H 3.371744 5.127939 4.106765 3.184373 4.515701 42 H 3.388299 7.790143 4.636843 6.936790 6.027319 43 H 2.134360 7.878968 3.949430 6.557289 4.532510 44 H 2.796474 5.164342 2.700419 3.627726 2.583756 45 H 4.097986 4.600121 3.801249 2.521765 3.093854 46 H 4.290364 7.312741 6.170781 2.632696 3.062786 47 H 4.443585 8.541668 6.760779 3.904556 2.515626 48 H 3.114265 7.776412 5.645533 3.731955 2.484140 36 37 38 39 40 36 H 0.000000 37 H 2.306198 0.000000 38 H 4.709977 2.464870 0.000000 39 H 6.292939 4.959581 4.301173 0.000000 40 H 4.751887 4.297530 4.959422 2.479881 0.000000 41 H 8.260563 8.870267 10.178153 7.461176 5.546024 42 H 11.070014 12.230277 13.939928 11.681359 9.573556 43 H 9.652057 11.092695 13.090078 11.586818 9.265062 44 H 5.958023 7.006949 8.971767 8.262618 6.071614 45 H 4.827675 5.469882 7.274698 6.601281 4.537797 46 H 5.805254 6.863076 8.440588 6.354923 4.010027 47 H 5.388772 6.970727 8.869183 7.527249 5.132110 48 H 6.710793 8.106396 9.919717 8.072576 5.681650 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479968 5.961040 4.502699 0.000000 45 H 4.552115 7.167961 6.064814 1.778415 0.000000 46 H 3.525013 6.483678 6.129876 4.755634 4.375150 47 H 4.897467 6.913625 6.022622 4.918731 4.847411 48 H 3.518078 5.187046 4.626105 4.443805 4.750878 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361369 0.0722603 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9197667915 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 567. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2399 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 567. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1611 1394. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 A.U. after 2 cycles NFock= 2 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 -0.000000089 -0.000003296 -0.000001513 2 9 -0.000001025 -0.000001432 -0.000000334 3 9 0.000001358 0.000003435 0.000001133 4 8 0.000000544 0.000001038 0.000000282 5 7 -0.000002167 0.000000811 0.000001156 6 7 -0.000002517 0.000001703 0.000001421 7 7 -0.000003144 0.000002504 0.000002079 8 7 0.000000517 -0.000001095 -0.000000594 9 7 0.000001211 0.000001177 0.000000143 10 6 -0.000002969 0.000002512 0.000002109 11 6 -0.000002882 0.000001268 0.000001523 12 6 -0.000001502 -0.000000227 0.000000378 13 6 -0.000000090 -0.000000011 0.000000020 14 6 0.000000624 -0.000001211 -0.000000806 15 6 0.000002162 -0.000000919 -0.000001096 16 6 0.000000700 -0.000001835 -0.000000830 17 6 0.000000124 -0.000003064 -0.000001352 18 6 0.000000548 -0.000001722 -0.000001186 19 6 0.000001094 0.000000729 0.000000003 20 6 0.000000567 -0.000001136 -0.000000692 21 6 0.000000069 -0.000001779 -0.000000805 22 6 0.000000221 -0.000001185 -0.000000591 23 6 0.000000900 0.000000084 -0.000000289 24 6 0.000001440 0.000000724 -0.000000109 25 6 0.000001273 0.000000133 -0.000000343 26 6 0.000000070 0.000000530 0.000000228 27 6 0.000000696 0.000001784 0.000000596 28 6 0.000000764 0.000002232 0.000000744 29 6 0.000000256 0.000001481 0.000000588 30 6 -0.000000354 0.000000223 0.000000226 31 6 -0.000000438 -0.000000192 0.000000028 32 1 -0.000003179 0.000003327 0.000002496 33 1 -0.000002846 0.000000996 0.000001294 34 1 0.000000547 0.000000629 0.000000127 35 1 0.000000182 -0.000001928 -0.000000932 36 1 -0.000000106 -0.000003820 -0.000001682 37 1 -0.000000500 -0.000002728 -0.000001067 38 1 -0.000000189 -0.000001668 -0.000000688 39 1 0.000001962 0.000001695 0.000000151 40 1 0.000001681 0.000000610 -0.000000236 41 1 0.000001089 0.000002390 0.000000742 42 1 0.000000347 0.000001877 0.000000735 43 1 -0.000000752 -0.000000398 0.000000058 44 1 -0.000002095 -0.000001009 0.000000194 45 1 -0.000001703 -0.000000677 0.000000215 46 1 0.000002629 -0.000000165 -0.000000891 47 1 0.000002660 -0.000001788 -0.000001633 48 1 0.000002311 -0.000000604 -0.000001000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003820 RMS 0.000001443 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 0.000000050 Search for a local minimum. Step number 88 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 88 DE= 5.64D-11 DEPred=-2.77D-12 R=-2.04D+01 Trust test=-2.04D+01 RLast= 2.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00129 0.00293 0.00304 0.00356 0.00686 Eigenvalues --- 0.00874 0.01037 0.01312 0.01395 0.01641 Eigenvalues --- 0.01705 0.01820 0.01918 0.02100 0.02108 Eigenvalues --- 0.02152 0.02161 0.02193 0.02199 0.02203 Eigenvalues --- 0.02211 0.02217 0.02223 0.02234 0.02241 Eigenvalues --- 0.02267 0.02275 0.02291 0.02316 0.02464 Eigenvalues --- 0.02488 0.02664 0.03061 0.03760 0.04582 Eigenvalues --- 0.04887 0.05221 0.05406 0.05556 0.05589 Eigenvalues --- 0.05667 0.06005 0.06675 0.06904 0.07305 Eigenvalues --- 0.07925 0.08463 0.08696 0.09507 0.12743 Eigenvalues --- 0.15016 0.15554 0.15945 0.15975 0.15985 Eigenvalues --- 0.16001 0.16004 0.16004 0.16010 0.16013 Eigenvalues --- 0.16028 0.16064 0.16234 0.17232 0.17725 Eigenvalues --- 0.18871 0.19754 0.21854 0.22013 0.22116 Eigenvalues --- 0.22841 0.22965 0.23396 0.23718 0.24044 Eigenvalues --- 0.24611 0.24683 0.24933 0.24937 0.24986 Eigenvalues --- 0.25107 0.25697 0.25946 0.26304 0.27915 Eigenvalues --- 0.29285 0.29615 0.29667 0.30860 0.31672 Eigenvalues --- 0.33267 0.34159 0.34382 0.34560 0.34654 Eigenvalues --- 0.34722 0.34884 0.34970 0.35438 0.35490 Eigenvalues --- 0.35500 0.35534 0.35553 0.35592 0.35659 Eigenvalues --- 0.35714 0.35826 0.36123 0.36309 0.37974 Eigenvalues --- 0.38747 0.39619 0.40397 0.42462 0.42578 Eigenvalues --- 0.43238 0.43887 0.45839 0.46121 0.46703 Eigenvalues --- 0.46879 0.46938 0.47071 0.47500 0.47738 Eigenvalues --- 0.48054 0.49289 0.50528 0.52161 0.52303 Eigenvalues --- 0.53427 0.53876 0.54256 0.56492 0.60066 Eigenvalues --- 0.65074 0.68349 1.30685 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-6.28454366D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.29334012D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003737 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 0.00000 0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 -0.00000 0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 0.00000 0.00000 0.00000 0.00000 1.84069 R7 2.54744 -0.00000 0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 -0.00000 0.00000 0.00000 0.00000 2.54279 R9 2.73856 -0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 -0.00000 0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R12 2.49454 0.00000 0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 -0.00000 0.00000 -0.00000 -0.00000 2.45928 R14 2.61010 -0.00000 0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 -0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 0.00000 0.00000 -0.00000 -0.00000 2.04213 R17 2.04379 0.00000 0.00000 0.00000 0.00000 2.04379 R18 2.92940 0.00000 0.00000 0.00000 0.00000 2.92940 R19 2.06227 0.00000 0.00000 -0.00000 -0.00000 2.06227 R20 2.06263 -0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.94809 -0.00000 0.00000 0.00000 0.00000 2.94809 R22 2.87996 -0.00000 0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 -0.00000 0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 0.00000 0.00000 -0.00000 -0.00000 2.84705 R25 2.06562 0.00000 0.00000 -0.00000 -0.00000 2.06562 R26 2.06343 0.00000 0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R28 2.06416 0.00000 0.00000 -0.00000 -0.00000 2.06416 R29 2.58320 0.00000 0.00000 0.00000 0.00000 2.58320 R30 2.04057 0.00000 0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 0.00000 0.00000 0.00000 0.00000 2.78605 R32 2.71805 0.00000 0.00000 -0.00000 -0.00000 2.71805 R33 2.64731 0.00000 0.00000 0.00000 0.00000 2.64731 R34 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R35 2.61895 0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04983 0.00000 0.00000 -0.00000 -0.00000 2.04983 R37 2.64540 0.00000 0.00000 0.00000 0.00000 2.64540 R38 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 R39 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R40 2.62105 -0.00000 0.00000 0.00000 0.00000 2.62105 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63477 0.00000 0.00000 0.00000 0.00000 2.63477 R44 2.63587 0.00000 0.00000 -0.00000 -0.00000 2.63587 R45 2.62003 0.00000 0.00000 -0.00000 -0.00000 2.62003 R46 2.04525 0.00000 0.00000 0.00000 0.00000 2.04525 R47 2.61831 0.00000 0.00000 0.00000 0.00000 2.61831 R48 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61669 -0.00000 0.00000 0.00000 0.00000 2.61670 R51 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 A1 1.56220 -0.00000 0.00000 -0.00000 -0.00000 1.56220 A2 1.87019 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.862673D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963022 7.943746 6.660975 2 9 0 -2.017643 10.800346 2.891105 3 9 0 2.343947 9.541034 -0.062664 4 8 0 1.107478 8.410702 4.434458 5 7 0 1.136126 11.165408 5.059618 6 7 0 2.178817 10.894650 5.869997 7 7 0 2.712385 12.542419 4.419256 8 7 0 -0.481836 7.355689 6.489847 9 7 0 3.710770 4.229914 12.044716 10 6 0 3.096891 11.744584 5.450741 11 6 0 1.473322 12.143708 4.199482 12 6 0 -0.086413 10.390998 5.135915 13 6 0 -0.045354 9.171880 4.179310 14 6 0 -1.329314 8.305112 4.363570 15 6 0 -1.300504 7.076304 3.444807 16 6 0 -1.461604 7.858363 5.796308 17 6 0 -2.194817 7.254358 8.033371 18 6 0 -0.875546 7.013333 7.768717 19 6 0 2.937342 4.702893 11.324578 20 6 0 0.107876 6.426483 8.697205 21 6 0 -0.142385 6.376778 10.074668 22 6 0 0.779888 5.809627 10.939790 23 6 0 1.975692 5.289784 10.430387 24 6 0 2.242060 5.342070 9.058053 25 6 0 1.310281 5.908299 8.200766 26 6 0 0.057530 9.665799 2.741237 27 6 0 1.171743 9.358336 1.961522 28 6 0 1.260280 9.850195 0.668266 29 6 0 0.278758 10.647949 0.102624 30 6 0 -0.837674 10.960940 0.871616 31 6 0 -0.925925 10.468030 2.162597 32 1 0 4.074832 11.795256 5.907757 33 1 0 0.791938 12.527163 3.452236 34 1 0 0.984180 7.984387 5.301540 35 1 0 -2.195664 8.924058 4.116261 36 1 0 -2.751464 7.048997 8.935586 37 1 0 -1.056063 6.799226 10.478841 38 1 0 0.585246 5.774219 12.005615 39 1 0 3.171114 4.938370 8.671739 40 1 0 1.505854 5.946581 7.135438 41 1 0 1.964108 8.743490 2.368329 42 1 0 0.391095 11.011711 -0.911559 43 1 0 -1.638659 11.580952 0.486617 44 1 0 -0.933338 11.037694 4.900424 45 1 0 -0.173325 10.050013 6.169134 46 1 0 -0.411177 6.478183 3.653701 47 1 0 -2.187112 6.460150 3.608874 48 1 0 -1.280070 7.382831 2.396592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823466 0.000000 3 F 8.713356 5.416095 0.000000 4 O 4.663088 4.225957 4.799022 0.000000 5 N 5.454032 3.844734 5.507739 2.824898 0.000000 6 N 5.980969 5.147132 6.087365 3.062440 1.348046 7 N 7.640899 5.267184 5.406631 4.432499 2.188793 8 N 2.555657 5.212994 7.462987 2.804210 4.379191 9 N 9.344342 12.640170 13.291533 9.064885 10.174550 10 C 7.254901 5.796704 5.984997 4.013149 2.081591 11 C 6.586333 3.962740 5.069298 3.758244 1.345588 12 C 4.073049 2.989379 5.801234 2.416400 1.449184 13 C 4.022407 2.863791 4.882559 1.404818 2.478909 14 C 2.842122 2.977942 5.883187 2.440108 3.839813 15 C 3.722923 3.832670 5.626657 2.925474 5.026485 16 C 1.734703 4.171888 7.186178 2.959712 4.269363 17 C 1.717227 6.248866 9.559030 5.019408 5.935883 18 C 2.539748 6.279885 8.836569 4.123385 5.350306 19 C 8.189421 11.526242 12.386646 8.035545 9.179226 20 C 3.984813 7.573593 9.562204 4.807009 6.061910 21 C 4.697306 8.642229 10.906872 6.124620 7.050978 22 C 6.072241 9.874957 11.722784 7.013718 7.961641 23 C 6.755951 10.156465 11.327526 6.815063 8.004560 24 C 6.293456 9.271952 10.041372 5.664045 7.149954 25 C 4.977461 7.949824 9.085676 4.526391 6.126527 26 C 5.239613 2.369810 3.620101 2.354710 2.964302 27 C 6.417336 3.621561 2.346224 2.649067 3.586778 28 C 7.575182 4.072908 1.343195 4.034811 4.585757 29 C 7.799603 3.615564 2.348955 4.945386 5.057137 30 C 6.865656 2.344451 3.607177 4.793869 4.634334 31 C 5.545915 1.353885 4.062410 3.678135 3.623689 32 H 8.058093 6.870829 6.612368 4.736139 3.122826 33 H 6.738208 3.345222 4.866233 4.243770 2.134600 34 H 4.174939 4.769775 5.748634 0.974052 3.193823 35 H 2.832917 2.247922 6.200979 3.357906 4.124852 36 H 2.453404 7.151704 10.636822 6.083241 6.861584 37 H 4.418430 8.631763 11.410561 6.619088 7.296384 38 H 6.772167 10.728993 12.764219 8.034064 8.809953 39 H 7.120610 9.731479 9.907498 5.854078 7.480949 40 H 4.917788 7.347682 8.089200 3.677755 5.628666 41 H 6.583541 4.512016 2.586519 2.261295 3.714064 42 H 8.832088 4.506323 2.587885 5.988185 6.019439 43 H 7.287379 2.556274 4.508229 5.759966 5.365113 44 H 4.097764 2.295520 6.132930 3.359039 2.079504 45 H 3.529968 3.835360 6.740254 2.708671 2.046899 46 H 4.207551 4.673690 5.548255 2.578861 5.132332 47 H 3.481151 4.402410 6.595645 3.916703 5.940372 48 H 4.618648 3.531000 4.882549 3.302999 5.218965 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470742 6.433705 0.000000 9 N 9.213726 11.324406 7.629219 0.000000 10 C 1.319478 1.359540 5.757554 10.016368 0.000000 11 C 2.201929 1.320056 5.656283 11.365827 2.088283 12 C 2.433888 3.602150 3.347027 10.005453 3.473433 13 C 3.282270 4.361563 2.971135 10.019786 4.255472 14 C 4.613243 5.856039 2.478039 10.050358 5.709921 15 C 5.706749 6.850638 3.165524 10.352451 6.719650 16 C 4.741006 6.423304 1.301393 8.886040 6.000168 17 C 6.087741 8.068832 2.308038 7.753329 7.405017 18 C 5.291399 7.393439 1.381204 6.860458 6.598334 19 C 8.286475 10.449509 6.488661 1.157800 9.171304 20 C 5.678593 7.904998 2.466498 5.386241 6.910567 21 C 6.593816 8.840166 3.731546 4.830830 7.790183 22 C 7.315549 9.569869 4.876910 3.508051 8.409630 23 C 7.228619 9.448657 5.082840 2.596128 8.229119 24 C 6.403034 8.578151 4.250877 3.509154 7.398353 25 C 5.572301 7.763844 2.869471 4.832730 6.694538 26 C 3.974805 4.258984 4.436170 11.377598 4.571704 27 C 4.318638 4.307252 5.220215 11.593885 4.644892 28 C 5.384479 4.840104 6.568739 12.923471 5.462044 29 C 6.077309 5.305174 7.225932 13.985115 6.143846 30 C 5.838444 5.262105 6.684981 13.814240 6.087963 31 C 4.854507 4.757404 5.348735 12.572562 5.350190 32 H 2.099379 2.151779 6.388412 9.748293 1.080648 33 H 3.230186 2.150227 6.131372 12.296123 3.149486 34 H 3.196863 4.953864 1.989105 8.185401 4.315656 35 H 5.108318 6.105186 3.321280 10.944467 6.143887 36 H 6.963803 8.968198 3.350659 7.705478 8.270184 37 H 6.962642 9.159915 4.068349 5.637023 8.184460 38 H 8.148871 10.386824 5.836387 3.486446 9.215205 39 H 6.656702 8.724426 4.893683 3.488569 7.530265 40 H 5.151467 7.234532 2.520572 5.648860 6.243913 41 H 4.115249 4.381562 4.989544 10.819227 4.448711 42 H 7.014212 6.012408 8.301164 14.995936 6.952503 43 H 6.635127 5.943202 7.431679 14.705231 6.862560 44 H 3.262828 3.973288 4.035750 10.906628 4.128594 45 H 2.517035 4.195412 2.730827 9.136860 3.752596 46 H 5.578999 6.864232 2.969635 9.615316 6.578060 47 H 6.621088 7.852120 3.465539 10.531971 7.696649 48 H 6.030035 6.830243 4.170449 11.310865 6.892786 11 12 13 14 15 11 C 0.000000 12 C 2.526198 0.000000 13 C 3.337446 1.550170 0.000000 14 C 4.755682 2.547987 1.560061 0.000000 15 C 5.825996 3.914212 2.550752 1.534576 0.000000 16 C 5.433952 2.956604 2.519082 1.506594 2.483370 17 C 7.215240 4.762261 4.811535 3.914157 4.678293 18 C 6.676629 4.354653 4.269940 3.670100 4.345199 19 C 10.405579 8.932926 8.939976 8.923898 9.256522 20 C 7.401393 5.332721 5.288862 4.937121 5.476631 21 C 8.389625 6.364619 6.525125 6.143608 6.766509 22 C 9.275408 7.444757 7.595384 7.343218 7.880817 23 C 9.276466 7.635842 7.630940 7.538006 7.919813 24 C 8.393983 6.804162 6.610736 6.600947 6.860456 25 C 7.410613 5.607018 5.353579 5.237962 5.549736 26 C 3.204837 2.506216 1.524007 2.531159 3.007449 27 C 3.585765 3.567369 2.536666 3.624141 3.676929 28 C 4.216050 4.697440 3.806866 4.769544 4.686285 29 C 4.522005 5.053058 4.347781 5.121566 5.140126 30 C 4.220704 4.367319 3.843091 4.414620 4.682512 31 C 3.565555 3.090523 2.553927 3.112108 3.645295 32 H 3.131690 4.459108 5.181271 6.615921 7.564976 33 H 1.081526 2.858230 3.533783 4.812063 5.838684 34 H 4.330559 2.639199 1.931185 2.516923 3.080885 35 H 4.882063 2.764154 2.165462 1.093078 2.160175 36 H 8.138525 5.719175 5.869568 4.950119 5.679321 37 H 8.625058 6.510599 6.806989 6.303880 7.043732 38 H 10.114089 8.304129 8.555279 8.274770 8.862219 39 H 8.648727 7.269435 6.960617 7.081605 7.203260 40 H 6.857499 5.127012 4.641927 4.613469 4.772072 41 H 3.893004 3.818174 2.738815 3.875537 3.820472 42 H 5.345594 6.097971 5.430692 6.173529 6.109571 43 H 4.877139 5.043950 4.688095 5.085035 5.399730 44 H 2.739818 1.091309 2.188557 2.812830 4.236300 45 H 3.312784 1.091497 2.178737 2.764245 4.187533 46 H 5.995615 4.196731 2.768772 2.164384 1.091919 47 H 6.786047 4.711301 3.502286 2.170085 1.092080 48 H 5.787705 4.240020 2.811282 2.173023 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430406 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737537 6.609165 5.702665 0.000000 20 C 3.595658 2.535438 1.474314 4.228442 0.000000 21 C 4.715909 3.024817 2.502027 3.721409 1.400895 22 C 5.973024 4.402657 3.774264 2.455102 2.421012 23 C 6.315638 5.195996 4.264348 1.438329 2.790115 24 C 5.539660 4.938896 3.764967 2.455422 2.420930 25 C 4.155420 3.758405 2.487088 3.722705 1.400266 26 C 3.861095 6.236570 5.760362 10.324606 6.780064 27 C 4.887742 7.254502 6.588926 10.604588 7.422735 28 C 6.137823 8.539370 7.938889 11.952583 8.804187 29 C 6.574853 8.973950 8.562233 12.974745 9.576889 30 C 5.853876 8.177489 7.947015 12.754540 9.093691 31 C 4.505682 6.812030 6.585291 11.493629 7.752674 32 H 6.794386 8.027857 7.129952 8.996523 7.234742 33 H 5.689536 7.596708 7.198253 11.304677 8.074400 34 H 2.498507 4.254629 3.238594 7.131622 3.837384 35 H 2.120639 4.258128 4.328282 9.804377 5.703440 36 H 3.489109 1.079825 2.209507 6.601060 2.936013 37 H 4.817920 2.735732 2.724555 4.588808 2.160536 38 H 6.862124 5.069348 4.649798 2.672808 3.405717 39 H 6.185188 5.879161 4.636419 2.673509 3.405666 40 H 3.775446 4.026355 2.685158 4.598349 2.150295 41 H 4.926459 7.183793 6.342025 9.873601 6.990622 42 H 7.640130 10.040738 9.640467 14.000272 10.650488 43 H 6.487051 8.716778 8.629859 13.627504 9.850517 44 H 3.345119 5.071520 4.942260 9.817414 6.063245 45 H 2.569434 3.921415 3.503314 8.052735 4.427210 46 H 2.756639 4.792216 4.175570 8.556085 5.070407 47 H 2.695595 4.495220 4.396648 9.427623 5.582044 48 H 3.437608 5.711965 5.399990 10.231205 6.522171 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399884 0.000000 24 C 2.791004 2.428474 1.398923 0.000000 25 C 2.416862 2.791649 2.407601 1.387000 0.000000 26 C 8.039704 9.088902 9.052728 7.960463 6.744972 27 C 8.742983 9.662100 9.429799 8.224154 7.130926 28 C 10.124846 11.048130 10.798526 9.574738 8.501741 29 C 10.856423 11.878748 11.758069 10.592762 9.439715 30 C 10.305054 11.424564 11.465040 10.395875 9.157474 31 C 8.941652 10.082144 10.177915 9.157451 7.889946 32 H 8.031685 8.485621 8.196446 7.411277 6.896151 33 H 9.086077 10.059269 10.123019 9.227871 8.162511 34 H 5.161038 6.046584 5.877844 4.761879 3.580782 35 H 6.797588 8.069333 8.395019 7.546214 6.170059 36 H 2.925180 4.245388 5.260728 5.278625 4.282397 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408798 3.875633 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397181 3.875419 3.392465 2.145666 1.083807 41 H 8.332245 9.136732 8.770689 7.509948 6.517907 42 H 11.935845 12.948641 12.801997 11.617404 10.484473 43 H 11.011493 12.183037 12.309382 11.289515 10.019148 44 H 7.008748 8.169564 8.490077 7.733639 6.498983 45 H 5.361605 6.453576 6.740647 6.028654 4.845865 46 H 6.427391 7.413008 7.282369 6.126780 4.895302 47 H 6.781914 7.935276 8.076616 7.110641 5.798428 48 H 7.826833 8.927744 8.917549 7.806738 6.524767 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824152 2.432289 1.385550 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540772 5.471679 6.257575 7.030368 7.084598 33 H 3.038467 3.522492 3.890501 3.874881 3.430495 34 H 3.200153 3.616439 5.002469 5.883953 5.639436 35 H 2.741853 4.021310 4.968899 5.020343 4.064572 36 H 7.287528 8.328396 9.606737 10.007793 9.164797 37 H 8.326335 9.168254 10.531915 11.147210 10.472169 38 H 10.062385 10.680528 12.066679 12.865783 12.364980 39 H 8.198406 8.280132 9.582948 10.695548 10.638781 40 H 5.936264 6.206537 7.557964 8.548046 8.358911 41 H 2.150525 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166140 43 H 3.410011 3.874756 3.381178 2.166664 1.083612 44 H 2.743356 3.986070 4.912563 4.963866 4.030675 45 H 3.457079 4.471200 5.688120 6.112647 5.416165 46 H 3.348608 3.696537 4.803859 5.520245 5.293109 47 H 4.008416 4.732352 5.658983 5.992659 5.437892 48 H 2.668314 3.178568 3.940606 4.284067 3.914605 31 32 33 34 35 31 C 0.000000 32 H 6.387122 0.000000 33 H 2.975610 4.164453 0.000000 34 H 4.435081 4.943920 4.908533 0.000000 35 H 2.795154 7.125473 4.727480 3.521261 0.000000 36 H 7.803573 8.848336 8.522507 5.294930 5.201025 37 H 9.090488 8.495952 9.251894 5.689608 6.804118 38 H 11.009110 9.252782 10.899783 7.070263 8.938504 39 H 9.472687 7.448032 9.512806 5.041741 8.089524 40 H 7.147461 6.504910 7.574940 2.790696 5.628680 41 H 3.371744 5.127961 4.106705 3.184372 4.515704 42 H 3.388299 7.790183 4.636808 6.936789 6.027321 43 H 2.134360 7.879002 3.949432 6.557289 4.532511 44 H 2.796474 5.164339 2.700434 3.627733 2.583764 45 H 4.097985 4.600112 3.801255 2.521775 3.093852 46 H 4.290366 7.312750 6.170757 2.632688 3.062787 47 H 4.443581 8.541672 6.760764 3.904550 2.515623 48 H 3.114262 7.776423 5.645508 3.731946 2.484140 36 37 38 39 40 36 H 0.000000 37 H 2.306167 0.000000 38 H 4.709965 2.464868 0.000000 39 H 6.292957 4.959580 4.301173 0.000000 40 H 4.751907 4.297530 4.959421 2.479880 0.000000 41 H 8.260557 8.870288 10.178169 7.461151 5.545992 42 H 11.070007 12.230311 13.939958 11.681335 9.573526 43 H 9.652048 11.092739 13.090119 11.586804 9.265037 44 H 5.958005 7.007026 8.971846 8.262633 6.071605 45 H 4.827645 5.469956 7.274776 6.601303 4.537791 46 H 5.805264 6.863052 8.440551 6.354883 4.010000 47 H 5.388794 6.970703 8.869145 7.527218 5.132095 48 H 6.710804 8.106387 9.919695 8.072540 5.681623 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957012 2.529592 0.000000 44 H 4.479964 5.961036 4.502699 0.000000 45 H 4.552114 7.167960 6.064815 1.778415 0.000000 46 H 3.525022 6.483681 6.129877 4.755640 4.375152 47 H 4.897471 6.913622 6.022616 4.918736 4.847411 48 H 3.518080 5.187045 4.626101 4.443807 4.750875 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775862 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361373 0.0722600 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9195165509 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000082 0.000010 -0.000002 Rot= 1.000000 -0.000000 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1132. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2964 932. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3300. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1359 733. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000270 -0.000003522 -0.000001586 2 9 -0.000001015 -0.000001330 -0.000000256 3 9 0.000001384 0.000003425 0.000001070 4 8 0.000000580 0.000000921 0.000000460 5 7 -0.000002818 0.000001185 0.000001149 6 7 -0.000002026 0.000001539 0.000001585 7 7 -0.000003476 0.000002497 0.000002608 8 7 0.000000677 -0.000000874 -0.000000740 9 7 0.000001108 0.000001268 0.000000056 10 6 -0.000002550 0.000002551 0.000001736 11 6 -0.000002994 0.000001022 0.000001289 12 6 -0.000001292 -0.000000478 0.000000142 13 6 -0.000000427 -0.000000142 0.000000209 14 6 0.000001289 -0.000000695 -0.000000576 15 6 0.000001892 -0.000000963 -0.000000998 16 6 0.000000210 -0.000001971 -0.000000981 17 6 -0.000000048 -0.000003221 -0.000001301 18 6 0.000000340 -0.000001714 -0.000000861 19 6 0.000001210 0.000000683 0.000000069 20 6 0.000000508 -0.000001125 -0.000000487 21 6 0.000000080 -0.000001746 -0.000000898 22 6 0.000000214 -0.000001160 -0.000000713 23 6 0.000000897 0.000000045 -0.000000054 24 6 0.000001222 0.000000851 -0.000000348 25 6 0.000001448 -0.000000053 -0.000000362 26 6 0.000000169 0.000000554 -0.000000091 27 6 0.000000760 0.000001641 0.000000657 28 6 0.000000523 0.000002294 0.000000783 29 6 0.000000491 0.000001533 0.000000423 30 6 -0.000000297 0.000000196 0.000000369 31 6 -0.000000475 -0.000000246 -0.000000138 32 1 -0.000003178 0.000003291 0.000002529 33 1 -0.000002748 0.000001115 0.000001363 34 1 0.000000500 0.000000659 -0.000000043 35 1 0.000000220 -0.000001884 -0.000000951 36 1 -0.000000012 -0.000003856 -0.000001654 37 1 -0.000000510 -0.000002646 -0.000001068 38 1 -0.000000179 -0.000001639 -0.000000652 39 1 0.000002025 0.000001666 0.000000155 40 1 0.000001682 0.000000616 -0.000000304 41 1 0.000000991 0.000002446 0.000000724 42 1 0.000000348 0.000001872 0.000000768 43 1 -0.000000814 -0.000000370 0.000000096 44 1 -0.000002202 -0.000001012 0.000000137 45 1 -0.000001744 -0.000000635 0.000000290 46 1 0.000002712 -0.000000116 -0.000000887 47 1 0.000002706 -0.000001813 -0.000001647 48 1 0.000002346 -0.000000661 -0.000001067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003856 RMS 0.000001452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000489 RMS 0.000000092 Search for a local minimum. Step number 89 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 89 DE= -1.64D-11 DEPred=-2.86D-11 R= 5.72D-01 Trust test= 5.72D-01 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00145 0.00277 0.00294 0.00344 0.00677 Eigenvalues --- 0.00839 0.01006 0.01306 0.01432 0.01652 Eigenvalues --- 0.01720 0.01822 0.01923 0.02099 0.02103 Eigenvalues --- 0.02151 0.02161 0.02193 0.02198 0.02205 Eigenvalues --- 0.02211 0.02213 0.02226 0.02234 0.02242 Eigenvalues --- 0.02267 0.02274 0.02290 0.02315 0.02459 Eigenvalues --- 0.02489 0.02685 0.03073 0.03781 0.04574 Eigenvalues --- 0.04859 0.05163 0.05411 0.05564 0.05604 Eigenvalues --- 0.05668 0.06017 0.06659 0.06878 0.07348 Eigenvalues --- 0.07945 0.08408 0.08724 0.09501 0.12707 Eigenvalues --- 0.14956 0.15492 0.15947 0.15974 0.15986 Eigenvalues --- 0.16001 0.16004 0.16004 0.16009 0.16014 Eigenvalues --- 0.16031 0.16071 0.16250 0.17212 0.17615 Eigenvalues --- 0.18908 0.19789 0.21894 0.22033 0.22041 Eigenvalues --- 0.22866 0.22952 0.23369 0.23717 0.24174 Eigenvalues --- 0.24606 0.24678 0.24912 0.24958 0.24991 Eigenvalues --- 0.25127 0.25741 0.25939 0.26310 0.27735 Eigenvalues --- 0.29353 0.29559 0.29797 0.30913 0.31658 Eigenvalues --- 0.33284 0.34237 0.34319 0.34572 0.34636 Eigenvalues --- 0.34710 0.34902 0.35007 0.35443 0.35486 Eigenvalues --- 0.35505 0.35526 0.35550 0.35592 0.35686 Eigenvalues --- 0.35729 0.35822 0.36137 0.36298 0.37783 Eigenvalues --- 0.38722 0.39376 0.40404 0.42479 0.42577 Eigenvalues --- 0.43152 0.43726 0.45838 0.46145 0.46689 Eigenvalues --- 0.46909 0.47000 0.47349 0.47483 0.47771 Eigenvalues --- 0.48057 0.49403 0.50500 0.52253 0.52606 Eigenvalues --- 0.53225 0.53855 0.54238 0.56510 0.60063 Eigenvalues --- 0.65014 0.68221 1.30879 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-1.30964286D-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: 0.36607 0.63393 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002208 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 -0.00000 0.00000 0.00000 0.00000 3.27811 R2 3.24509 -0.00000 0.00000 0.00000 0.00000 3.24509 R3 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R4 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 0.00000 0.00000 0.00000 0.00000 2.65472 R6 1.84069 -0.00000 -0.00000 0.00000 -0.00000 1.84069 R7 2.54744 0.00000 0.00000 0.00000 0.00000 2.54744 R8 2.54279 -0.00000 -0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 -0.00000 -0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R11 2.56916 -0.00000 -0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 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-0.00000 -0.00022 D98 -3.13421 -0.00000 -0.00000 0.00000 -0.00000 -3.13421 D99 3.13807 0.00000 -0.00000 0.00000 -0.00000 3.13807 D100 0.00408 -0.00000 -0.00000 0.00000 -0.00000 0.00408 D101 -3.11013 0.00000 -0.00000 0.00000 0.00000 -3.11013 D102 0.02546 0.00000 -0.00000 -0.00000 -0.00000 0.02546 D103 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D104 3.13583 0.00000 0.00000 -0.00000 -0.00000 3.13583 D105 -0.02050 0.00000 0.00000 0.00000 0.00000 -0.02050 D106 3.10838 -0.00000 -0.00000 -0.00000 -0.00000 3.10838 D107 -3.13041 0.00000 0.00000 -0.00000 0.00000 -3.13041 D108 -0.00153 -0.00000 -0.00000 -0.00000 -0.00000 -0.00154 D109 3.14065 0.00000 0.00000 -0.00000 0.00000 3.14065 D110 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D111 0.00507 0.00000 0.00000 0.00000 0.00000 0.00507 D112 -3.13437 0.00000 0.00000 0.00000 0.00000 -3.13437 D113 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00006 0.00000 -0.00000 0.00000 0.00000 -0.00006 D115 -0.00135 -0.00000 -0.00000 -0.00000 -0.00000 -0.00135 D116 3.13938 -0.00000 -0.00000 -0.00000 -0.00000 3.13938 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 3.14050 -0.00000 0.00000 0.00000 0.00000 3.14050 D119 -3.14066 -0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D120 -0.00021 -0.00000 -0.00000 0.00000 0.00000 -0.00021 D121 3.13044 -0.00000 -0.00000 -0.00000 -0.00000 3.13044 D122 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D123 -0.01003 -0.00000 -0.00000 -0.00000 -0.00000 -0.01003 D124 -3.13907 0.00000 0.00000 -0.00000 0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.752529D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963039 7.943692 6.660955 2 9 0 -2.017634 10.800362 2.891117 3 9 0 2.343939 9.541030 -0.062668 4 8 0 1.107473 8.410688 4.434453 5 7 0 1.136135 11.165395 5.059625 6 7 0 2.178832 10.894622 5.869992 7 7 0 2.712395 12.542405 4.419265 8 7 0 -0.481838 7.355694 6.489846 9 7 0 3.710783 4.229966 12.044730 10 6 0 3.096908 11.744555 5.450737 11 6 0 1.473329 12.143702 4.199497 12 6 0 -0.086406 10.390988 5.135921 13 6 0 -0.045355 9.171875 4.179311 14 6 0 -1.329319 8.305115 4.363568 15 6 0 -1.300522 7.076314 3.444795 16 6 0 -1.461611 7.858353 5.796302 17 6 0 -2.194831 7.254308 8.033353 18 6 0 -0.875553 7.013317 7.768709 19 6 0 2.937352 4.702935 11.324588 20 6 0 0.107874 6.426483 8.697202 21 6 0 -0.142386 6.376790 10.074665 22 6 0 0.779892 5.809652 10.939791 23 6 0 1.975698 5.289812 10.430392 24 6 0 2.242065 5.342087 9.058058 25 6 0 1.310282 5.908302 8.200766 26 6 0 0.057530 9.665800 2.741238 27 6 0 1.171739 9.358331 1.961520 28 6 0 1.260276 9.850196 0.668265 29 6 0 0.278759 10.647961 0.102629 30 6 0 -0.837669 10.960956 0.871626 31 6 0 -0.925921 10.468041 2.162605 32 1 0 4.074853 11.795217 5.907745 33 1 0 0.791941 12.527171 3.452262 34 1 0 0.984175 7.984376 5.301535 35 1 0 -2.195666 8.924070 4.116266 36 1 0 -2.751482 7.048925 8.935561 37 1 0 -1.056065 6.799239 10.478834 38 1 0 0.585251 5.774254 12.005618 39 1 0 3.171122 4.938389 8.671748 40 1 0 1.505854 5.946575 7.135437 41 1 0 1.964100 8.743478 2.368322 42 1 0 0.391097 11.011727 -0.911552 43 1 0 -1.638650 11.580977 0.486633 44 1 0 -0.933329 11.037689 4.900433 45 1 0 -0.173319 10.049999 6.169139 46 1 0 -0.411195 6.478189 3.653678 47 1 0 -2.187130 6.460160 3.608865 48 1 0 -1.280095 7.382847 2.396583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823488 0.000000 3 F 8.713359 5.416095 0.000000 4 O 4.663096 4.225958 4.799023 0.000000 5 N 5.454068 3.844729 5.507744 2.824902 0.000000 6 N 5.981008 5.147127 6.087358 3.062436 1.348047 7 N 7.640935 5.267175 5.406638 4.432504 2.188793 8 N 2.555657 5.212990 7.462985 2.804204 4.379177 9 N 9.344340 12.640155 13.291529 9.064876 10.174511 10 C 7.254939 5.796697 5.984991 4.013148 2.081592 11 C 6.586366 3.962732 5.069311 3.758251 1.345588 12 C 4.073083 2.989377 5.801236 2.416401 1.449184 13 C 4.022422 2.863791 4.882559 1.404818 2.478910 14 C 2.842122 2.977943 5.883186 2.440107 3.839812 15 C 3.722902 3.832669 5.626653 2.925477 5.026485 16 C 1.734703 4.171892 7.186178 2.959713 4.269368 17 C 1.717227 6.248879 9.559032 5.019413 5.935907 18 C 2.539747 6.279886 8.836568 4.123385 5.350306 19 C 8.189420 11.526229 12.386642 8.035537 9.179190 20 C 3.984813 7.573588 9.562203 4.807005 6.061895 21 C 4.697306 8.642217 10.906868 6.124613 7.050956 22 C 6.072240 9.874943 11.722779 7.013710 7.961611 23 C 6.755950 10.156453 11.327523 6.815055 8.004529 24 C 6.293453 9.271945 10.041372 5.664039 7.149927 25 C 4.977459 7.949821 9.085676 4.526388 6.126510 26 C 5.239625 2.369810 3.620101 2.354711 2.964303 27 C 6.417343 3.621561 2.346225 2.649067 3.586782 28 C 7.575189 4.072908 1.343195 4.034811 4.585761 29 C 7.799613 3.615565 2.348954 4.945387 5.057137 30 C 6.865670 2.344451 3.607177 4.793869 4.634332 31 C 5.545931 1.353885 4.062410 3.678136 3.623687 32 H 8.058132 6.870821 6.612357 4.736135 3.122827 33 H 6.738239 3.345215 4.866258 4.243783 2.134601 34 H 4.174947 4.769775 5.748636 0.974052 3.193821 35 H 2.832921 2.247924 6.200980 3.357905 4.124847 36 H 2.453405 7.151722 10.636825 6.083248 6.861616 37 H 4.418430 8.631748 11.410553 6.619080 7.296361 38 H 6.772167 10.728975 12.764212 8.034055 8.809920 39 H 7.120608 9.731475 9.907500 5.854074 7.480923 40 H 4.917786 7.347685 8.089204 3.677754 5.628656 41 H 6.583545 4.512016 2.586519 2.261295 3.714070 42 H 8.832097 4.506323 2.587884 5.988186 6.019440 43 H 7.287394 2.556273 4.508229 5.759966 5.365110 44 H 4.097801 2.295516 6.132931 3.359039 2.079503 45 H 3.530007 3.835358 6.740256 2.708672 2.046900 46 H 4.207532 4.673685 5.548242 2.578859 5.132331 47 H 3.481114 4.402413 6.595643 3.916703 5.940373 48 H 4.618628 3.530997 4.882550 3.303007 5.218969 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470727 6.433693 0.000000 9 N 9.213680 11.324360 7.629219 0.000000 10 C 1.319479 1.359539 5.757541 10.016318 0.000000 11 C 2.201929 1.320056 5.656271 11.365786 2.088283 12 C 2.433888 3.602149 3.347012 10.005423 3.473433 13 C 3.282266 4.361564 2.971128 10.019773 4.255470 14 C 4.613240 5.856038 2.478040 10.050359 5.709918 15 C 5.706747 6.850638 3.165537 10.352475 6.719648 16 C 4.741011 6.423309 1.301393 8.886039 6.000173 17 C 6.087770 8.068858 2.308038 7.753327 7.405047 18 C 5.291401 7.393440 1.381204 6.860457 6.598337 19 C 8.286432 10.449468 6.488661 1.157800 9.171259 20 C 5.678579 7.904985 2.466498 5.386240 6.910554 21 C 6.593795 8.840143 3.731543 4.830830 7.790163 22 C 7.315519 9.569838 4.876907 3.508051 8.409599 23 C 7.228583 9.448623 5.082840 2.596128 8.229082 24 C 6.403000 8.578123 4.250879 3.509153 7.398319 25 C 5.572278 7.763826 2.869475 4.832730 6.694516 26 C 3.974799 4.258983 4.436166 11.377588 4.571698 27 C 4.318632 4.307256 5.220212 11.593878 4.644887 28 C 5.384472 4.840107 6.568737 12.923464 5.462037 29 C 6.077302 5.305172 7.225930 13.985107 6.143837 30 C 5.838437 5.262099 6.684978 13.814228 6.087954 31 C 4.854501 4.757399 5.348732 12.572549 5.350182 32 H 2.099379 2.151779 6.388399 9.748238 1.080648 33 H 3.230186 2.150226 6.131363 12.296087 3.149486 34 H 3.196855 4.953864 1.989100 8.185393 4.315652 35 H 5.108313 6.105180 3.321278 10.944464 6.143882 36 H 6.963842 8.968233 3.350659 7.705474 8.270224 37 H 6.962625 9.159893 4.068342 5.637024 8.184443 38 H 8.148839 10.386788 5.836383 3.486446 9.215171 39 H 6.656665 8.724397 4.893687 3.488568 7.530227 40 H 5.151448 7.234522 2.520580 5.648859 6.243896 41 H 4.115243 4.381570 4.989541 10.819222 4.448708 42 H 7.014204 6.012405 8.301162 14.995928 6.952494 43 H 6.635120 5.943193 7.431675 14.705217 6.862550 44 H 3.262830 3.973286 4.035736 10.906596 4.128596 45 H 2.517041 4.195413 2.730809 9.136827 3.752600 46 H 5.578994 6.864230 2.969655 9.615350 6.578056 47 H 6.621086 7.852120 3.465552 10.531997 7.696647 48 H 6.030035 6.830246 4.170462 11.310892 6.892787 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337449 1.550170 0.000000 14 C 4.755681 2.547985 1.560060 0.000000 15 C 5.825997 3.914211 2.550751 1.534577 0.000000 16 C 5.433956 2.956609 2.519084 1.506594 2.483369 17 C 7.215263 4.762282 4.811544 3.914158 4.678283 18 C 6.676629 4.354652 4.269940 3.670100 4.345204 19 C 10.405542 8.932898 8.939964 8.923900 9.256545 20 C 7.401379 5.332708 5.288856 4.937121 5.476644 21 C 8.389602 6.364599 6.525115 6.143605 6.766520 22 C 9.275377 7.444731 7.595372 7.343216 7.880832 23 C 9.276435 7.635817 7.630930 7.538007 7.919834 24 C 8.393959 6.804141 6.610729 6.600951 6.860479 25 C 7.410598 5.607004 5.353575 5.237967 5.549757 26 C 3.204841 2.506216 1.524008 2.531159 3.007447 27 C 3.585776 3.567370 2.536667 3.624140 3.676926 28 C 4.216060 4.697441 3.806866 4.769542 4.686281 29 C 4.522009 5.053059 4.347782 5.121565 5.140123 30 C 4.220702 4.367319 3.843092 4.414620 4.682508 31 C 3.565553 3.090523 2.553927 3.112108 3.645292 32 H 3.131690 4.459109 5.181266 6.615918 7.564973 33 H 1.081526 2.858230 3.533791 4.812066 5.838690 34 H 4.330561 2.639196 1.931184 2.516925 3.080893 35 H 4.882057 2.764149 2.165461 1.093078 2.160176 36 H 8.138555 5.719203 5.869579 4.950120 5.679309 37 H 8.625034 6.510578 6.806977 6.303873 7.043737 38 H 10.114054 8.304101 8.555266 8.274767 8.862233 39 H 8.648703 7.269415 6.960612 7.081612 7.203287 40 H 6.857491 5.127004 4.641928 4.613478 4.772095 41 H 3.893017 3.818176 2.738816 3.875535 3.820469 42 H 5.345598 6.097971 5.430693 6.173529 6.109567 43 H 4.877134 5.043948 4.688095 5.085035 5.399727 44 H 2.739814 1.091309 2.188556 2.812826 4.236296 45 H 3.312783 1.091497 2.178737 2.764243 4.187534 46 H 5.995614 4.196729 2.768767 2.164384 1.091919 47 H 6.786048 4.711300 3.502286 2.170086 1.092080 48 H 5.787710 4.240021 2.811285 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737537 6.609163 5.702664 0.000000 20 C 3.595657 2.535437 1.474314 4.228442 0.000000 21 C 4.715906 3.024819 2.502026 3.721409 1.400894 22 C 5.973022 4.402658 3.774264 2.455102 2.421011 23 C 6.315638 5.195995 4.264347 1.438329 2.790114 24 C 5.539662 4.938892 3.764966 2.455422 2.420930 25 C 4.155422 3.758401 2.487088 3.722705 1.400266 26 C 3.861097 6.236578 5.760362 10.324597 6.780060 27 C 4.887742 7.254507 6.588926 10.604582 7.422733 28 C 6.137823 8.539375 7.938889 11.952577 8.804185 29 C 6.574854 8.973957 8.562234 12.974737 9.576886 30 C 5.853878 8.177498 7.947015 12.754530 9.093687 31 C 4.505685 6.812041 6.585291 11.493618 7.752669 32 H 6.794391 8.027889 7.129956 8.996475 7.234729 33 H 5.689542 7.596729 7.198253 11.304644 8.074388 34 H 2.498508 4.254634 3.238594 7.131614 3.837380 35 H 2.120639 4.258130 4.328281 9.804374 5.703438 36 H 3.489110 1.079825 2.209507 6.601056 2.936011 37 H 4.817914 2.735737 2.724553 4.588809 2.160536 38 H 6.862121 5.069350 4.649797 2.672808 3.405717 39 H 6.185191 5.879157 4.636419 2.673509 3.405666 40 H 3.775450 4.026350 2.685157 4.598349 2.150295 41 H 4.926458 7.183795 6.342024 9.873597 6.990620 42 H 7.640131 10.040744 9.640468 14.000264 10.650485 43 H 6.487054 8.716788 8.629860 13.627492 9.850513 44 H 3.345122 5.071542 4.942258 9.817385 6.063232 45 H 2.569439 3.921440 3.503313 8.052703 4.427194 46 H 2.756640 4.792210 4.175581 8.556118 5.070428 47 H 2.695589 4.495200 4.396649 9.427648 5.582056 48 H 3.437608 5.711956 5.399996 10.231230 6.522185 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428474 1.398923 0.000000 25 C 2.416862 2.791649 2.407601 1.387000 0.000000 26 C 8.039696 9.088892 9.052720 7.960459 6.744970 27 C 8.742977 9.662093 9.429793 8.224152 7.130925 28 C 10.124839 11.048123 10.798521 9.574737 8.501741 29 C 10.856416 11.878739 11.758063 10.592760 9.439715 30 C 10.305044 11.424552 11.465031 10.395871 9.157473 31 C 8.941642 10.082132 10.177905 9.157446 7.889944 32 H 8.031667 8.485590 8.196407 7.411240 6.896127 33 H 9.086054 10.059240 10.122991 9.227852 8.162500 34 H 5.161031 6.046577 5.877837 4.761874 3.580778 35 H 6.797581 8.069327 8.395016 7.546215 6.170062 36 H 2.925184 4.245390 5.260725 5.278618 4.282390 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875633 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397181 3.875420 3.392465 2.145666 1.083807 41 H 8.332240 9.136727 8.770685 7.509946 6.517907 42 H 11.935838 12.948633 12.801991 11.617402 10.484474 43 H 11.011482 12.183024 12.309372 11.289510 10.019146 44 H 7.008726 8.169537 8.490052 7.733618 6.498969 45 H 5.361582 6.453548 6.740619 6.028630 4.845848 46 H 6.427412 7.413034 7.282400 6.126813 4.895331 47 H 6.781925 7.935292 8.076638 7.110665 5.798447 48 H 7.826844 8.927760 8.917572 7.806764 6.524790 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540764 5.471671 6.257564 7.030355 7.084586 33 H 3.038479 3.522514 3.890523 3.874897 3.430501 34 H 3.200153 3.616440 5.002470 5.883954 5.639436 35 H 2.741853 4.021310 4.968899 5.020345 4.064573 36 H 7.287539 8.328402 9.606743 10.007802 9.164809 37 H 8.326323 9.168245 10.531906 11.147199 10.472156 38 H 10.062373 10.680519 12.066670 12.865772 12.364965 39 H 8.198403 8.280132 9.582949 10.695549 10.638779 40 H 5.936267 6.206540 7.557968 8.548051 8.358915 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166664 1.083613 44 H 2.743356 3.986071 4.912564 4.963866 4.030673 45 H 3.457080 4.471201 5.688121 6.112648 5.416165 46 H 3.348599 3.696525 4.803846 5.520234 5.293099 47 H 4.008416 4.732351 5.658982 5.992659 5.437894 48 H 2.668315 3.178570 3.940606 4.284065 3.914601 31 32 33 34 35 31 C 0.000000 32 H 6.387113 0.000000 33 H 2.975614 4.164453 0.000000 34 H 4.435081 4.943914 4.908539 0.000000 35 H 2.795156 7.125468 4.727477 3.521260 0.000000 36 H 7.803587 8.848378 8.522535 5.294936 5.201029 37 H 9.090474 8.495939 9.251868 5.689601 6.804106 38 H 11.009095 9.252749 10.899748 7.070255 8.938495 39 H 9.472684 7.447988 9.512789 5.041736 8.089528 40 H 7.147464 6.504890 7.574939 2.790695 5.628687 41 H 3.371744 5.127953 4.106728 3.184373 4.515703 42 H 3.388299 7.790169 4.636822 6.936790 6.027322 43 H 2.134360 7.878990 3.949432 6.557289 4.532512 44 H 2.796472 5.164341 2.700429 3.627730 2.583756 45 H 4.097985 4.600117 3.801253 2.521771 3.093847 46 H 4.290357 7.312745 6.170761 2.632696 3.062786 47 H 4.443582 8.541669 6.760770 3.904554 2.515627 48 H 3.114259 7.776422 5.645517 3.731958 2.484139 36 37 38 39 40 36 H 0.000000 37 H 2.306181 0.000000 38 H 4.709970 2.464869 0.000000 39 H 6.292948 4.959580 4.301173 0.000000 40 H 4.751898 4.297530 4.959421 2.479880 0.000000 41 H 8.260560 8.870280 10.178162 7.461151 5.545993 42 H 11.070015 12.230300 13.939946 11.681336 9.573531 43 H 9.652061 11.092724 13.090103 11.586802 9.265041 44 H 5.958034 7.007002 8.971816 8.262614 6.071597 45 H 4.827677 5.469933 7.274745 6.601280 4.537780 46 H 5.805254 6.863067 8.440576 6.354919 4.010030 47 H 5.388769 6.970707 8.869161 7.527246 5.132116 48 H 6.710792 8.106391 9.919710 8.072571 5.681649 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479965 5.961036 4.502696 0.000000 45 H 4.552117 7.167961 6.064813 1.778415 0.000000 46 H 3.525011 6.483669 6.129867 4.755635 4.375152 47 H 4.897468 6.913623 6.022618 4.918732 4.847409 48 H 3.518085 5.187042 4.626096 4.443803 4.750877 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361368 0.0722602 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9195858639 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000047 -0.000010 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2365. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1355 715. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2365. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2915 2799. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000179 -0.000003362 -0.000001500 2 9 -0.000001062 -0.000001413 -0.000000319 3 9 0.000001375 0.000003441 0.000001111 4 8 0.000000509 0.000001005 0.000000333 5 7 -0.000002282 0.000000810 0.000001096 6 7 -0.000002325 0.000001644 0.000001519 7 7 -0.000003246 0.000002491 0.000002175 8 7 0.000000684 -0.000001103 -0.000000908 9 7 0.000001217 0.000001183 0.000000165 10 6 -0.000002944 0.000002527 0.000002048 11 6 -0.000002797 0.000001405 0.000001437 12 6 -0.000001633 -0.000000348 0.000000342 13 6 -0.000000058 0.000000032 0.000000028 14 6 0.000000682 -0.000001211 -0.000000702 15 6 0.000002152 -0.000000944 -0.000001104 16 6 0.000000376 -0.000001701 -0.000000964 17 6 -0.000000055 -0.000002973 -0.000001386 18 6 0.000000319 -0.000001770 -0.000000855 19 6 0.000000840 0.000000881 -0.000000261 20 6 0.000000612 -0.000001147 -0.000000661 21 6 0.000000050 -0.000001786 -0.000000621 22 6 0.000000438 -0.000001284 -0.000000681 23 6 0.000000977 0.000000027 -0.000000130 24 6 0.000001411 0.000000704 0.000000105 25 6 0.000001457 0.000000035 -0.000000400 26 6 0.000000077 0.000000547 0.000000162 27 6 0.000000647 0.000001797 0.000000615 28 6 0.000000751 0.000002215 0.000000802 29 6 0.000000265 0.000001504 0.000000562 30 6 -0.000000354 0.000000238 0.000000207 31 6 -0.000000326 -0.000000281 0.000000055 32 1 -0.000003203 0.000003324 0.000002499 33 1 -0.000002835 0.000000981 0.000001320 34 1 0.000000572 0.000000653 0.000000074 35 1 0.000000200 -0.000001962 -0.000000919 36 1 -0.000000036 -0.000003816 -0.000001678 37 1 -0.000000522 -0.000002699 -0.000001090 38 1 -0.000000218 -0.000001650 -0.000000736 39 1 0.000001938 0.000001713 0.000000126 40 1 0.000001665 0.000000634 -0.000000294 41 1 0.000001078 0.000002403 0.000000734 42 1 0.000000346 0.000001878 0.000000732 43 1 -0.000000771 -0.000000393 0.000000054 44 1 -0.000002070 -0.000001022 0.000000217 45 1 -0.000001690 -0.000000647 0.000000223 46 1 0.000002619 -0.000000158 -0.000000899 47 1 0.000002674 -0.000001782 -0.000001643 48 1 0.000002317 -0.000000620 -0.000000990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003816 RMS 0.000001443 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 0.000000053 Search for a local minimum. Step number 90 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 90 DE= -2.46D-11 DEPred=-3.75D-11 R= 6.54D-01 Trust test= 6.54D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00093 0.00274 0.00308 0.00359 0.00688 Eigenvalues --- 0.00882 0.01044 0.01306 0.01407 0.01640 Eigenvalues --- 0.01689 0.01819 0.01920 0.02101 0.02115 Eigenvalues --- 0.02152 0.02161 0.02193 0.02198 0.02204 Eigenvalues --- 0.02212 0.02216 0.02226 0.02234 0.02241 Eigenvalues --- 0.02267 0.02276 0.02298 0.02317 0.02459 Eigenvalues --- 0.02489 0.02656 0.03069 0.03774 0.04582 Eigenvalues --- 0.04908 0.05224 0.05420 0.05568 0.05626 Eigenvalues --- 0.05668 0.06018 0.06677 0.06933 0.07453 Eigenvalues --- 0.08000 0.08446 0.08703 0.09529 0.12750 Eigenvalues --- 0.15348 0.15603 0.15955 0.15982 0.15987 Eigenvalues --- 0.16001 0.16004 0.16005 0.16012 0.16014 Eigenvalues --- 0.16032 0.16103 0.16268 0.17291 0.17895 Eigenvalues --- 0.18945 0.19877 0.21932 0.22038 0.22164 Eigenvalues --- 0.22962 0.23090 0.23508 0.23729 0.24179 Eigenvalues --- 0.24634 0.24698 0.24937 0.24974 0.24989 Eigenvalues --- 0.25176 0.25755 0.25950 0.26478 0.27901 Eigenvalues --- 0.29345 0.29602 0.29794 0.30891 0.31665 Eigenvalues --- 0.33277 0.34202 0.34339 0.34569 0.34644 Eigenvalues --- 0.34719 0.34929 0.34984 0.35442 0.35490 Eigenvalues --- 0.35501 0.35530 0.35553 0.35594 0.35673 Eigenvalues --- 0.35724 0.35824 0.36127 0.36299 0.38013 Eigenvalues --- 0.38785 0.39812 0.40329 0.42341 0.42575 Eigenvalues --- 0.43180 0.43873 0.45839 0.46205 0.46714 Eigenvalues --- 0.46938 0.47013 0.47310 0.47482 0.47772 Eigenvalues --- 0.48075 0.49397 0.50541 0.52204 0.52644 Eigenvalues --- 0.53445 0.53918 0.54245 0.56591 0.60099 Eigenvalues --- 0.65110 0.68594 1.30844 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-4.87507671D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.61758 0.38242 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000942 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 -0.00000 -0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 -0.00000 -0.00000 0.00000 -0.00000 3.24509 R3 2.55847 0.00000 -0.00000 0.00000 -0.00000 2.55847 R4 2.53827 0.00000 -0.00000 0.00000 -0.00000 2.53827 R5 2.65472 -0.00000 -0.00000 0.00000 -0.00000 2.65472 R6 1.84069 -0.00000 0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 0.00000 -0.00000 0.00000 0.00000 2.54744 R8 2.54279 0.00000 0.00000 -0.00000 0.00000 2.54279 R9 2.73856 0.00000 0.00000 -0.00000 0.00000 2.73856 R10 2.49345 -0.00000 -0.00000 0.00000 -0.00000 2.49345 R11 2.56916 -0.00000 0.00000 -0.00000 0.00000 2.56916 R12 2.49454 0.00000 -0.00000 0.00000 -0.00000 2.49454 R13 2.45928 -0.00000 0.00000 -0.00000 0.00000 2.45928 R14 2.61010 0.00000 0.00000 0.00000 0.00000 2.61010 R15 2.18792 0.00000 0.00000 -0.00000 -0.00000 2.18792 R16 2.04213 -0.00000 -0.00000 0.00000 -0.00000 2.04213 R17 2.04379 -0.00000 0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 -0.00000 0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 -0.00000 -0.00000 0.00000 -0.00000 2.06227 R20 2.06263 -0.00000 -0.00000 0.00000 0.00000 2.06263 R21 2.94809 -0.00000 0.00000 -0.00000 0.00000 2.94809 R22 2.87996 0.00000 -0.00000 0.00000 -0.00000 2.87996 R23 2.89993 0.00000 -0.00000 0.00000 -0.00000 2.89993 R24 2.84705 -0.00000 -0.00000 -0.00000 -0.00000 2.84705 R25 2.06562 -0.00000 -0.00000 0.00000 -0.00000 2.06562 R26 2.06343 -0.00000 -0.00000 0.00000 -0.00000 2.06343 R27 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R28 2.06416 -0.00000 -0.00000 0.00000 -0.00000 2.06416 R29 2.58320 0.00000 0.00000 0.00000 0.00000 2.58320 R30 2.04057 -0.00000 -0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 0.00000 0.00000 0.00000 0.00000 2.78605 R32 2.71805 -0.00000 0.00000 -0.00000 -0.00000 2.71805 R33 2.64731 0.00000 0.00000 0.00000 0.00000 2.64731 R34 2.64612 0.00000 -0.00000 0.00000 0.00000 2.64612 R35 2.61895 -0.00000 -0.00000 -0.00000 -0.00000 2.61895 R36 2.04983 0.00000 -0.00000 0.00000 -0.00000 2.04983 R37 2.64540 -0.00000 0.00000 -0.00000 -0.00000 2.64540 R38 2.04852 -0.00000 -0.00000 -0.00000 -0.00000 2.04852 R39 2.64358 -0.00000 -0.00000 -0.00000 -0.00000 2.64358 R40 2.62105 -0.00000 0.00000 -0.00000 0.00000 2.62105 R41 2.04872 -0.00000 -0.00000 0.00000 -0.00000 2.04872 R42 2.04810 0.00000 -0.00000 0.00000 0.00000 2.04810 R43 2.63477 -0.00000 0.00000 -0.00000 -0.00000 2.63477 R44 2.63587 -0.00000 -0.00000 0.00000 -0.00000 2.63587 R45 2.62003 0.00000 -0.00000 0.00000 -0.00000 2.62003 R46 2.04525 -0.00000 0.00000 -0.00000 -0.00000 2.04525 R47 2.61831 0.00000 0.00000 -0.00000 0.00000 2.61831 R48 2.62919 -0.00000 -0.00000 0.00000 -0.00000 2.62919 R49 2.04712 0.00000 0.00000 -0.00000 0.00000 2.04712 R50 2.61669 0.00000 0.00000 -0.00000 0.00000 2.61669 R51 2.04773 0.00000 -0.00000 0.00000 0.00000 2.04773 A1 1.56220 0.00000 -0.00000 0.00000 0.00000 1.56221 A2 1.87019 0.00000 0.00000 -0.00000 0.00000 1.87019 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11010 0.00000 -0.00000 0.00000 -0.00000 2.11010 A5 2.25696 -0.00000 0.00000 -0.00000 0.00000 2.25696 A6 1.79034 0.00000 -0.00000 0.00000 0.00000 1.79034 A7 1.78701 0.00000 -0.00000 0.00000 0.00000 1.78701 A8 1.95473 -0.00000 -0.00000 0.00000 0.00000 1.95473 A9 2.00678 0.00000 0.00000 -0.00000 -0.00000 2.00678 A10 2.12408 -0.00000 0.00000 -0.00000 0.00000 2.12408 A11 2.15231 -0.00000 -0.00000 0.00000 -0.00000 2.15231 A12 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A13 2.14307 0.00000 -0.00000 0.00000 -0.00000 2.14307 A14 2.21343 0.00000 0.00000 -0.00000 0.00000 2.21343 A15 1.94488 0.00000 -0.00000 0.00000 0.00000 1.94488 A16 1.90357 -0.00000 0.00000 0.00000 0.00000 1.90357 A17 1.85871 -0.00000 -0.00000 -0.00000 -0.00000 1.85871 A18 1.93203 -0.00000 0.00000 -0.00000 0.00000 1.93203 A19 1.91832 0.00000 -0.00000 0.00000 0.00000 1.91832 A20 1.90455 0.00000 0.00000 -0.00000 -0.00000 1.90455 A21 1.91323 0.00000 -0.00000 0.00000 -0.00000 1.91323 A22 1.93146 0.00000 -0.00000 0.00000 0.00000 1.93146 A23 1.86668 -0.00000 0.00000 0.00000 0.00000 1.86668 A24 1.92012 -0.00000 0.00000 -0.00000 -0.00000 1.92012 A25 1.90626 0.00000 -0.00000 0.00000 0.00000 1.90626 A26 1.92525 0.00000 0.00000 -0.00000 0.00000 1.92525 A27 1.93770 0.00000 -0.00000 0.00000 0.00000 1.93770 A28 1.92767 -0.00000 -0.00000 0.00000 -0.00000 1.92766 A29 1.88702 -0.00000 0.00000 -0.00000 0.00000 1.88702 A30 1.91087 -0.00000 0.00000 -0.00000 0.00000 1.91087 A31 1.91011 -0.00000 0.00000 0.00000 0.00000 1.91011 A32 1.88964 0.00000 0.00000 -0.00000 -0.00000 1.88964 A33 1.91705 -0.00000 0.00000 -0.00000 0.00000 1.91705 A34 1.92474 0.00000 -0.00000 0.00000 -0.00000 1.92474 A35 1.92856 0.00000 -0.00000 0.00000 0.00000 1.92856 A36 1.90015 -0.00000 -0.00000 -0.00000 -0.00000 1.90015 A37 1.89871 -0.00000 0.00000 -0.00000 -0.00000 1.89871 A38 1.89408 -0.00000 -0.00000 0.00000 0.00000 1.89408 A39 1.98777 -0.00000 0.00000 -0.00000 -0.00000 1.98777 A40 2.13580 0.00000 0.00000 0.00000 0.00000 2.13580 A41 2.15943 -0.00000 -0.00000 -0.00000 -0.00000 2.15943 A42 1.92602 -0.00000 0.00000 -0.00000 -0.00000 1.92602 A43 2.11004 0.00000 -0.00000 0.00000 -0.00000 2.11003 A44 2.24687 -0.00000 0.00000 -0.00000 0.00000 2.24687 A45 1.99397 -0.00000 -0.00000 0.00000 -0.00000 1.99397 A46 2.08477 -0.00000 -0.00000 -0.00000 -0.00000 2.08477 A47 2.20435 0.00000 0.00000 0.00000 0.00000 2.20435 A48 2.11087 0.00000 0.00000 -0.00000 0.00000 2.11087 A49 2.09071 -0.00000 0.00000 -0.00000 0.00000 2.09071 A50 2.08159 -0.00000 -0.00000 0.00000 -0.00000 2.08159 A51 2.10532 -0.00000 0.00000 -0.00000 0.00000 2.10532 A52 2.09789 -0.00000 0.00000 -0.00000 0.00000 2.09789 A53 2.07982 0.00000 -0.00000 0.00000 -0.00000 2.07982 A54 2.08665 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 0.000009 0.000004 NO Predicted change in Energy=-1.171180D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963032 7.943714 6.660964 2 9 0 -2.017636 10.800357 2.891112 3 9 0 2.343943 9.541029 -0.062667 4 8 0 1.107475 8.410693 4.434456 5 7 0 1.136131 11.165401 5.059622 6 7 0 2.178827 10.894636 5.869993 7 7 0 2.712389 12.542414 4.419260 8 7 0 -0.481837 7.355692 6.489846 9 7 0 3.710777 4.229942 12.044723 10 6 0 3.096900 11.744570 5.450737 11 6 0 1.473324 12.143706 4.199490 12 6 0 -0.086408 10.390992 5.135919 13 6 0 -0.045354 9.171877 4.179311 14 6 0 -1.329316 8.305115 4.363569 15 6 0 -1.300516 7.076310 3.444801 16 6 0 -1.461608 7.858357 5.796305 17 6 0 -2.194826 7.254328 8.033361 18 6 0 -0.875550 7.013324 7.768713 19 6 0 2.937347 4.702917 11.324583 20 6 0 0.107875 6.426483 8.697204 21 6 0 -0.142386 6.376785 10.074667 22 6 0 0.779890 5.809640 10.939791 23 6 0 1.975695 5.289800 10.430390 24 6 0 2.242063 5.342080 9.058056 25 6 0 1.310282 5.908301 8.200766 26 6 0 0.057531 9.665799 2.741238 27 6 0 1.171741 9.358332 1.961521 28 6 0 1.260278 9.850194 0.668265 29 6 0 0.278760 10.647955 0.102627 30 6 0 -0.837669 10.960949 0.871622 31 6 0 -0.925921 10.468036 2.162602 32 1 0 4.074844 11.795237 5.907748 33 1 0 0.791937 12.527169 3.452251 34 1 0 0.984176 7.984379 5.301537 35 1 0 -2.195665 8.924066 4.116265 36 1 0 -2.751474 7.048954 8.935572 37 1 0 -1.056065 6.799232 10.478837 38 1 0 0.585248 5.774237 12.005616 39 1 0 3.171120 4.938383 8.671744 40 1 0 1.505855 5.946580 7.135438 41 1 0 1.964103 8.743481 2.368325 42 1 0 0.391098 11.011719 -0.911555 43 1 0 -1.638652 11.580967 0.486626 44 1 0 -0.933333 11.037689 4.900430 45 1 0 -0.173320 10.050005 6.169137 46 1 0 -0.411188 6.478187 3.653687 47 1 0 -2.187123 6.460156 3.608871 48 1 0 -1.280088 7.382840 2.396587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823481 0.000000 3 F 8.713358 5.416095 0.000000 4 O 4.663093 4.225958 4.799023 0.000000 5 N 5.454054 3.844729 5.507743 2.824902 0.000000 6 N 5.980994 5.147128 6.087361 3.062439 1.348047 7 N 7.640921 5.267175 5.406638 4.432504 2.188793 8 N 2.555656 5.212992 7.462986 2.804206 4.379183 9 N 9.344340 12.640161 13.291530 9.064879 10.174528 10 C 7.254925 5.796697 5.984994 4.013151 2.081592 11 C 6.586353 3.962732 5.069308 3.758250 1.345588 12 C 4.073070 2.989378 5.801235 2.416401 1.449184 13 C 4.022416 2.863791 4.882559 1.404818 2.478910 14 C 2.842123 2.977943 5.883186 2.440107 3.839812 15 C 3.722910 3.832669 5.626655 2.925476 5.026486 16 C 1.734703 4.171891 7.186178 2.959713 4.269367 17 C 1.717227 6.248875 9.559032 5.019411 5.935898 18 C 2.539747 6.279887 8.836568 4.123385 5.350307 19 C 8.189420 11.526234 12.386643 8.035539 9.179206 20 C 3.984813 7.573590 9.562203 4.807006 6.061902 21 C 4.697306 8.642223 10.906870 6.124616 7.050967 22 C 6.072240 9.874950 11.722781 7.013713 7.961625 23 C 6.755950 10.156458 11.327524 6.815057 8.004543 24 C 6.293454 9.271948 10.041371 5.664040 7.149939 25 C 4.977460 7.949822 9.085675 4.526388 6.126517 26 C 5.239621 2.369810 3.620101 2.354711 2.964303 27 C 6.417341 3.621561 2.346225 2.649067 3.586781 28 C 7.575187 4.072908 1.343195 4.034811 4.585760 29 C 7.799610 3.615565 2.348954 4.945387 5.057137 30 C 6.865665 2.344451 3.607177 4.793869 4.634332 31 C 5.545925 1.353885 4.062410 3.678136 3.623687 32 H 8.058119 6.870822 6.612361 4.736139 3.122827 33 H 6.738226 3.345214 4.866251 4.243780 2.134601 34 H 4.174943 4.769775 5.748635 0.974052 3.193825 35 H 2.832920 2.247924 6.200980 3.357905 4.124847 36 H 2.453405 7.151716 10.636824 6.083246 6.861604 37 H 4.418430 8.631755 11.410557 6.619083 7.296372 38 H 6.772166 10.728983 12.764215 8.034059 8.809935 39 H 7.120609 9.731476 9.907498 5.854074 7.480933 40 H 4.917787 7.347683 8.089200 3.677753 5.628659 41 H 6.583543 4.512016 2.586519 2.261295 3.714070 42 H 8.832094 4.506323 2.587884 5.988186 6.019440 43 H 7.287389 2.556273 4.508229 5.759966 5.365110 44 H 4.097785 2.295517 6.132932 3.359039 2.079504 45 H 3.529993 3.835359 6.740256 2.708671 2.046899 46 H 4.207540 4.673686 5.548246 2.578859 5.132331 47 H 3.481128 4.402413 6.595645 3.916703 5.940373 48 H 4.618635 3.530998 4.882551 3.303006 5.218969 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470735 6.433699 0.000000 9 N 9.213702 11.324383 7.629219 0.000000 10 C 1.319479 1.359539 5.757548 10.016343 0.000000 11 C 2.201929 1.320056 5.656277 11.365805 2.088283 12 C 2.433889 3.602149 3.347018 10.005435 3.473433 13 C 3.282268 4.361564 2.971131 10.019778 4.255471 14 C 4.613242 5.856038 2.478039 10.050358 5.709919 15 C 5.706750 6.850639 3.165532 10.352465 6.719650 16 C 4.741011 6.423308 1.301393 8.886039 6.000173 17 C 6.087761 8.068849 2.308038 7.753327 7.405038 18 C 5.291403 7.393441 1.381205 6.860457 6.598339 19 C 8.286452 10.449488 6.488661 1.157800 9.171282 20 C 5.678587 7.904992 2.466499 5.386240 6.910562 21 C 6.593807 8.840155 3.731545 4.830830 7.790175 22 C 7.315535 9.569854 4.876908 3.508051 8.409616 23 C 7.228600 9.448640 5.082840 2.596128 8.229101 24 C 6.403016 8.578137 4.250878 3.509153 7.398336 25 C 5.572289 7.763835 2.869473 4.832729 6.694527 26 C 3.974802 4.258984 4.436167 11.377592 4.571700 27 C 4.318635 4.307256 5.220213 11.593880 4.644890 28 C 5.384474 4.840107 6.568738 12.923466 5.462040 29 C 6.077304 5.305172 7.225931 13.985109 6.143839 30 C 5.838439 5.262099 6.684979 13.814232 6.087955 31 C 4.854503 4.757399 5.348733 12.572554 5.350184 32 H 2.099379 2.151779 6.388407 9.748266 1.080648 33 H 3.230186 2.150226 6.131367 12.296104 3.149486 34 H 3.196862 4.953868 1.989101 8.185396 4.315658 35 H 5.108315 6.105180 3.321278 10.944464 6.143883 36 H 6.963829 8.968220 3.350659 7.705475 8.270210 37 H 6.962635 9.159904 4.068345 5.637023 8.184453 38 H 8.148856 10.386806 5.836385 3.486446 9.215190 39 H 6.656681 8.724410 4.893685 3.488568 7.530244 40 H 5.151456 7.234526 2.520577 5.648859 6.243904 41 H 4.115247 4.381570 4.989542 10.819223 4.448711 42 H 7.014206 6.012405 8.301163 14.995930 6.952496 43 H 6.635121 5.943193 7.431677 14.705222 6.862551 44 H 3.262830 3.973287 4.035740 10.906608 4.128595 45 H 2.517039 4.195413 2.730816 9.136840 3.752598 46 H 5.578997 6.864232 2.969648 9.615336 6.578059 47 H 6.621088 7.852121 3.465545 10.531984 7.696649 48 H 6.030037 6.830247 4.170457 11.310881 6.892789 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337448 1.550170 0.000000 14 C 4.755680 2.547985 1.560060 0.000000 15 C 5.825997 3.914211 2.550752 1.534577 0.000000 16 C 5.433954 2.956607 2.519083 1.506594 2.483369 17 C 7.215255 4.762274 4.811541 3.914158 4.678287 18 C 6.676630 4.354652 4.269940 3.670100 4.345202 19 C 10.405559 8.932909 8.939968 8.923899 9.256536 20 C 7.401386 5.332713 5.288858 4.937121 5.476639 21 C 8.389613 6.364607 6.525119 6.143606 6.766515 22 C 9.275392 7.444742 7.595377 7.343217 7.880826 23 C 9.276449 7.635827 7.630934 7.538006 7.919825 24 C 8.393970 6.804149 6.610731 6.600949 6.860470 25 C 7.410604 5.607008 5.353576 5.237964 5.549749 26 C 3.204839 2.506216 1.524008 2.531159 3.007448 27 C 3.585773 3.567370 2.536667 3.624140 3.676927 28 C 4.216057 4.697441 3.806866 4.769543 4.686282 29 C 4.522006 5.053059 4.347782 5.121566 5.140125 30 C 4.220701 4.367319 3.843092 4.414620 4.682510 31 C 3.565552 3.090523 2.553927 3.112108 3.645293 32 H 3.131690 4.459109 5.181269 6.615920 7.564977 33 H 1.081526 2.858230 3.533788 4.812064 5.838688 34 H 4.330563 2.639198 1.931185 2.516923 3.080888 35 H 4.882057 2.764150 2.165461 1.093078 2.160176 36 H 8.138544 5.719192 5.869575 4.950120 5.679314 37 H 8.625045 6.510587 6.806983 6.303876 7.043735 38 H 10.114070 8.304113 8.555272 8.274768 8.862227 39 H 8.648713 7.269422 6.960613 7.081609 7.203276 40 H 6.857494 5.127004 4.641926 4.613474 4.772086 41 H 3.893014 3.818176 2.738816 3.875536 3.820471 42 H 5.345596 6.097972 5.430693 6.173530 6.109569 43 H 4.877133 5.043949 4.688095 5.085035 5.399728 44 H 2.739815 1.091309 2.188556 2.812825 4.236296 45 H 3.312783 1.091497 2.178737 2.764244 4.187533 46 H 5.995614 4.196729 2.768768 2.164384 1.091919 47 H 6.786048 4.711300 3.502286 2.170086 1.092080 48 H 5.787709 4.240021 2.811285 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737537 6.609164 5.702664 0.000000 20 C 3.595658 2.535438 1.474314 4.228442 0.000000 21 C 4.715908 3.024818 2.502026 3.721408 1.400894 22 C 5.973023 4.402657 3.774264 2.455102 2.421011 23 C 6.315638 5.195995 4.264347 1.438328 2.790114 24 C 5.539661 4.938894 3.764966 2.455422 2.420930 25 C 4.155421 3.758403 2.487088 3.722705 1.400266 26 C 3.861097 6.236575 5.760363 10.324600 6.780062 27 C 4.887742 7.254505 6.588926 10.604583 7.422734 28 C 6.137823 8.539373 7.938889 11.952579 8.804185 29 C 6.574854 8.973955 8.562234 12.974740 9.576888 30 C 5.853878 8.177495 7.947016 12.754534 9.093689 31 C 4.505684 6.812038 6.585291 11.493622 7.752671 32 H 6.794391 8.027879 7.129958 8.996500 7.234738 33 H 5.689539 7.596721 7.198253 11.304659 8.074394 34 H 2.498507 4.254632 3.238594 7.131617 3.837381 35 H 2.120639 4.258130 4.328281 9.804375 5.703439 36 H 3.489110 1.079825 2.209507 6.601057 2.936012 37 H 4.817917 2.735734 2.724554 4.588809 2.160536 38 H 6.862123 5.069349 4.649798 2.672808 3.405716 39 H 6.185189 5.879159 4.636419 2.673509 3.405666 40 H 3.775448 4.026352 2.685158 4.598348 2.150295 41 H 4.926459 7.183794 6.342024 9.873597 6.990620 42 H 7.640131 10.040743 9.640468 14.000267 10.650486 43 H 6.487053 8.716785 8.629860 13.627496 9.850515 44 H 3.345119 5.071533 4.942257 9.817396 6.063236 45 H 2.569438 3.921431 3.503313 8.052715 4.427200 46 H 2.756640 4.792213 4.175577 8.556105 5.070420 47 H 2.695590 4.495207 4.396647 9.427635 5.582050 48 H 3.437608 5.711959 5.399994 10.231220 6.522180 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791004 2.428474 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039700 9.088896 9.052723 7.960460 6.744970 27 C 8.742980 9.662095 9.429795 8.224152 7.130924 28 C 10.124842 11.048126 10.798523 9.574736 8.501740 29 C 10.856419 11.878743 11.758065 10.592760 9.439714 30 C 10.305049 11.424557 11.465034 10.395871 9.157472 31 C 8.941647 10.082137 10.177909 9.157447 7.889944 32 H 8.031679 8.485608 8.196428 7.411259 6.896140 33 H 9.086065 10.059254 10.123004 9.227860 8.162504 34 H 5.161034 6.046580 5.877840 4.761875 3.580778 35 H 6.797584 8.069329 8.395017 7.546214 6.170060 36 H 2.925182 4.245389 5.260726 5.278621 4.282393 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408798 3.875633 39 H 3.875114 3.408974 2.155312 1.084138 2.150646 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332242 9.136728 8.770686 7.509946 6.517906 42 H 11.935841 12.948637 12.801993 11.617402 10.484473 43 H 11.011487 12.183029 12.309375 11.289511 10.019146 44 H 7.008734 8.169548 8.490061 7.733625 6.498973 45 H 5.361592 6.453560 6.740630 6.028638 4.845853 46 H 6.427404 7.413024 7.282388 6.126801 4.895320 47 H 6.781919 7.935283 8.076628 7.110654 5.798438 48 H 7.826840 8.927754 8.917563 7.806754 6.524781 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540767 5.471675 6.257568 7.030359 7.084589 33 H 3.038475 3.522508 3.890516 3.874891 3.430497 34 H 3.200153 3.616440 5.002470 5.883954 5.639436 35 H 2.741853 4.021310 4.968899 5.020345 4.064573 36 H 7.287535 8.328400 9.606741 10.007800 9.164806 37 H 8.326329 9.168249 10.531910 11.147204 10.472162 38 H 10.062378 10.680523 12.066674 12.865777 12.364972 39 H 8.198403 8.280130 9.582947 10.695547 10.638778 40 H 5.936264 6.206537 7.557965 8.548047 8.358911 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166664 1.083613 44 H 2.743357 3.986072 4.912565 4.963867 4.030675 45 H 3.457080 4.471201 5.688121 6.112648 5.416166 46 H 3.348601 3.696528 4.803849 5.520237 5.293102 47 H 4.008417 4.732352 5.658983 5.992661 5.437895 48 H 2.668316 3.178571 3.940608 4.284067 3.914603 31 32 33 34 35 31 C 0.000000 32 H 6.387115 0.000000 33 H 2.975611 4.164453 0.000000 34 H 4.435081 4.943922 4.908539 0.000000 35 H 2.795155 7.125469 4.727476 3.521260 0.000000 36 H 7.803583 8.848364 8.522524 5.294933 5.201028 37 H 9.090480 8.495949 9.251880 5.689604 6.804111 38 H 11.009102 9.252769 10.899764 7.070258 8.938499 39 H 9.472684 7.448009 9.512796 5.041737 8.089526 40 H 7.147461 6.504900 7.574938 2.790693 5.628683 41 H 3.371744 5.127958 4.106722 3.184372 4.515703 42 H 3.388299 7.790172 4.636817 6.936789 6.027322 43 H 2.134360 7.878991 3.949429 6.557289 4.532512 44 H 2.796473 5.164340 2.700431 3.627731 2.583757 45 H 4.097986 4.600116 3.801254 2.521773 3.093848 46 H 4.290359 7.312749 6.170759 2.632691 3.062786 47 H 4.443583 8.541672 6.760767 3.904550 2.515626 48 H 3.114260 7.776426 5.645514 3.731953 2.484140 36 37 38 39 40 36 H 0.000000 37 H 2.306175 0.000000 38 H 4.709967 2.464869 0.000000 39 H 6.292951 4.959580 4.301173 0.000000 40 H 4.751902 4.297531 4.959421 2.479880 0.000000 41 H 8.260559 8.870283 10.178165 7.461150 5.545991 42 H 11.070013 12.230305 13.939951 11.681334 9.573527 43 H 9.652057 11.092731 13.090110 11.586802 9.265038 44 H 5.958022 7.007011 8.971828 8.262620 6.071597 45 H 4.827665 5.469943 7.274758 6.601287 4.537782 46 H 5.805259 6.863062 8.440566 6.354906 4.010019 47 H 5.388778 6.970703 8.869152 7.527234 5.132107 48 H 6.710796 8.106390 9.919704 8.072560 5.681639 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479965 5.961037 4.502698 0.000000 45 H 4.552116 7.167961 6.064814 1.778415 0.000000 46 H 3.525013 6.483672 6.129869 4.755635 4.375152 47 H 4.897470 6.913624 6.022619 4.918732 4.847409 48 H 3.518085 5.187044 4.626098 4.443804 4.750877 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361370 0.0722601 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9194824409 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000020 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2385. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2399 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2385. Iteration 1 A^-1*A deviation from orthogonality is 3.23D-15 for 2787 2668. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 -0.000000031 -0.000003426 -0.000001564 2 9 -0.000001014 -0.000001410 -0.000000301 3 9 0.000001354 0.000003418 0.000001118 4 8 0.000000534 0.000000980 0.000000284 5 7 -0.000002348 0.000000900 0.000001053 6 7 -0.000002325 0.000001536 0.000001458 7 7 -0.000003259 0.000002462 0.000002196 8 7 0.000000709 -0.000000998 -0.000000558 9 7 0.000001249 0.000001218 0.000000188 10 6 -0.000002896 0.000002577 0.000001977 11 6 -0.000002826 0.000001381 0.000001560 12 6 -0.000001526 -0.000000301 0.000000340 13 6 -0.000000111 -0.000000019 0.000000104 14 6 0.000000721 -0.000001143 -0.000000752 15 6 0.000002137 -0.000000927 -0.000001078 16 6 0.000000473 -0.000001758 -0.000000890 17 6 0.000000128 -0.000003109 -0.000001438 18 6 0.000000475 -0.000001783 -0.000000977 19 6 0.000001135 0.000000658 0.000000024 20 6 0.000000544 -0.000001131 -0.000000665 21 6 0.000000025 -0.000001745 -0.000000919 22 6 0.000000159 -0.000001117 -0.000000560 23 6 0.000000914 0.000000086 -0.000000214 24 6 0.000001428 0.000000742 -0.000000270 25 6 0.000001237 0.000000117 -0.000000354 26 6 0.000000070 0.000000535 0.000000202 27 6 0.000000723 0.000001747 0.000000556 28 6 0.000000726 0.000002245 0.000000756 29 6 0.000000277 0.000001486 0.000000591 30 6 -0.000000310 0.000000244 0.000000212 31 6 -0.000000469 -0.000000192 0.000000008 32 1 -0.000003194 0.000003288 0.000002484 33 1 -0.000002849 0.000001018 0.000001342 34 1 0.000000534 0.000000659 0.000000100 35 1 0.000000190 -0.000001927 -0.000000947 36 1 -0.000000078 -0.000003850 -0.000001696 37 1 -0.000000474 -0.000002723 -0.000001074 38 1 -0.000000179 -0.000001650 -0.000000660 39 1 0.000001988 0.000001680 0.000000152 40 1 0.000001668 0.000000590 -0.000000237 41 1 0.000001070 0.000002374 0.000000737 42 1 0.000000354 0.000001882 0.000000747 43 1 -0.000000749 -0.000000380 0.000000078 44 1 -0.000002092 -0.000000999 0.000000185 45 1 -0.000001719 -0.000000684 0.000000240 46 1 0.000002644 -0.000000167 -0.000000893 47 1 0.000002664 -0.000001786 -0.000001634 48 1 0.000002318 -0.000000600 -0.000001010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003850 RMS 0.000001443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000040 Search for a local minimum. Step number 91 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 91 DE= -3.91D-11 DEPred=-1.17D-11 R= 3.34D+00 Trust test= 3.34D+00 RLast= 4.05D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00125 0.00257 0.00285 0.00345 0.00686 Eigenvalues --- 0.00851 0.01008 0.01303 0.01443 0.01651 Eigenvalues --- 0.01719 0.01823 0.01925 0.02100 0.02104 Eigenvalues --- 0.02152 0.02161 0.02194 0.02198 0.02206 Eigenvalues --- 0.02211 0.02212 0.02225 0.02234 0.02243 Eigenvalues --- 0.02267 0.02274 0.02292 0.02314 0.02460 Eigenvalues --- 0.02490 0.02697 0.03064 0.03785 0.04579 Eigenvalues --- 0.04844 0.05172 0.05417 0.05563 0.05603 Eigenvalues --- 0.05668 0.06019 0.06656 0.06897 0.07381 Eigenvalues --- 0.07961 0.08414 0.08717 0.09495 0.12685 Eigenvalues --- 0.14966 0.15497 0.15949 0.15968 0.15987 Eigenvalues --- 0.16001 0.16004 0.16004 0.16010 0.16013 Eigenvalues --- 0.16026 0.16098 0.16243 0.17180 0.17629 Eigenvalues --- 0.18905 0.19738 0.21948 0.21999 0.22063 Eigenvalues --- 0.22836 0.22967 0.23370 0.23719 0.24227 Eigenvalues --- 0.24609 0.24681 0.24901 0.24962 0.24989 Eigenvalues --- 0.25131 0.25773 0.25960 0.26210 0.27781 Eigenvalues --- 0.29342 0.29575 0.29797 0.30900 0.31673 Eigenvalues --- 0.33318 0.34326 0.34384 0.34601 0.34643 Eigenvalues --- 0.34712 0.34930 0.35030 0.35440 0.35485 Eigenvalues --- 0.35506 0.35521 0.35551 0.35597 0.35692 Eigenvalues --- 0.35734 0.35827 0.36133 0.36371 0.37882 Eigenvalues --- 0.38748 0.39451 0.40509 0.42571 0.42617 Eigenvalues --- 0.43137 0.43722 0.45838 0.46121 0.46725 Eigenvalues --- 0.46915 0.47000 0.47348 0.47640 0.47763 Eigenvalues --- 0.48066 0.49446 0.50483 0.52295 0.52694 Eigenvalues --- 0.53199 0.53857 0.54246 0.56519 0.60049 Eigenvalues --- 0.65004 0.68073 1.30941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-3.59799317D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.51615 0.48385 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000990 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 0.00000 0.00000 3.27811 R2 3.24509 -0.00000 0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 0.00000 0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 -0.00000 0.00000 -0.00000 0.00000 2.65472 R6 1.84069 -0.00000 0.00000 0.00000 0.00000 1.84069 R7 2.54744 0.00000 -0.00000 0.00000 0.00000 2.54744 R8 2.54279 -0.00000 -0.00000 0.00000 -0.00000 2.54279 R9 2.73856 -0.00000 -0.00000 0.00000 0.00000 2.73856 R10 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R11 2.56916 -0.00000 -0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 0.00000 -0.00000 -0.00000 -0.00000 2.45928 R14 2.61010 -0.00000 -0.00000 0.00000 0.00000 2.61010 R15 2.18792 0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 R17 2.04379 0.00000 0.00000 0.00000 0.00000 2.04379 R18 2.92940 -0.00000 0.00000 0.00000 0.00000 2.92940 R19 2.06227 0.00000 0.00000 -0.00000 -0.00000 2.06227 R20 2.06263 0.00000 -0.00000 -0.00000 -0.00000 2.06263 R21 2.94809 -0.00000 -0.00000 -0.00000 -0.00000 2.94809 R22 2.87996 0.00000 0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 -0.00000 0.00000 0.00000 0.00000 2.89993 R24 2.84705 0.00000 0.00000 0.00000 0.00000 2.84705 R25 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 R26 2.06343 0.00000 0.00000 0.00000 0.00000 2.06343 R27 2.06373 -0.00000 0.00000 0.00000 0.00000 2.06373 R28 2.06416 0.00000 0.00000 -0.00000 -0.00000 2.06416 R29 2.58320 -0.00000 -0.00000 0.00000 -0.00000 2.58320 R30 2.04057 0.00000 0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 -0.00000 -0.00000 0.00000 -0.00000 2.78605 R32 2.71805 0.00000 0.00000 -0.00000 -0.00000 2.71805 R33 2.64731 -0.00000 -0.00000 0.00000 0.00000 2.64731 R34 2.64612 -0.00000 -0.00000 0.00000 -0.00000 2.64612 R35 2.61895 0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R37 2.64540 0.00000 0.00000 -0.00000 0.00000 2.64540 R38 2.04852 0.00000 0.00000 -0.00000 -0.00000 2.04852 R39 2.64358 0.00000 0.00000 -0.00000 -0.00000 2.64358 R40 2.62105 -0.00000 -0.00000 0.00000 0.00000 2.62105 R41 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63477 0.00000 0.00000 0.00000 0.00000 2.63477 R44 2.63587 0.00000 0.00000 -0.00000 0.00000 2.63587 R45 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R46 2.04525 0.00000 0.00000 0.00000 0.00000 2.04525 R47 2.61831 -0.00000 -0.00000 -0.00000 -0.00000 2.61831 R48 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R49 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61669 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-5.071520D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963038 7.943700 6.660959 2 9 0 -2.017634 10.800362 2.891115 3 9 0 2.343938 9.541027 -0.062669 4 8 0 1.107472 8.410689 4.434453 5 7 0 1.136136 11.165395 5.059623 6 7 0 2.178831 10.894626 5.869995 7 7 0 2.712400 12.542402 4.419262 8 7 0 -0.481838 7.355695 6.489847 9 7 0 3.710783 4.229960 12.044727 10 6 0 3.096908 11.744557 5.450739 11 6 0 1.473333 12.143699 4.199491 12 6 0 -0.086406 10.390990 5.135919 13 6 0 -0.045355 9.171876 4.179310 14 6 0 -1.329319 8.305117 4.363569 15 6 0 -1.300524 7.076314 3.444798 16 6 0 -1.461611 7.858356 5.796304 17 6 0 -2.194830 7.254316 8.033357 18 6 0 -0.875552 7.013320 7.768712 19 6 0 2.937352 4.702931 11.324586 20 6 0 0.107874 6.426484 8.697203 21 6 0 -0.142392 6.376776 10.074665 22 6 0 0.779885 5.809635 10.939790 23 6 0 1.975698 5.289809 10.430392 24 6 0 2.242071 5.342100 9.058059 25 6 0 1.310288 5.908316 8.200768 26 6 0 0.057529 9.665799 2.741238 27 6 0 1.171738 9.358330 1.961519 28 6 0 1.260275 9.850193 0.668264 29 6 0 0.278758 10.647957 0.102628 30 6 0 -0.837669 10.960954 0.871624 31 6 0 -0.925921 10.468040 2.162603 32 1 0 4.074852 11.795220 5.907750 33 1 0 0.791948 12.527164 3.452252 34 1 0 0.984174 7.984377 5.301535 35 1 0 -2.195666 8.924071 4.116268 36 1 0 -2.751480 7.048936 8.935566 37 1 0 -1.056077 6.799213 10.478834 38 1 0 0.585239 5.774225 12.005614 39 1 0 3.171133 4.938413 8.671749 40 1 0 1.505866 5.946602 7.135441 41 1 0 1.964099 8.743477 2.368322 42 1 0 0.391096 11.011722 -0.911554 43 1 0 -1.638651 11.580974 0.486630 44 1 0 -0.933328 11.037691 4.900431 45 1 0 -0.173319 10.050002 6.169137 46 1 0 -0.411197 6.478189 3.653681 47 1 0 -2.187132 6.460162 3.608869 48 1 0 -1.280098 7.382846 2.396585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823487 0.000000 3 F 8.713359 5.416095 0.000000 4 O 4.663096 4.225958 4.799023 0.000000 5 N 5.454065 3.844730 5.507743 2.824901 0.000000 6 N 5.981003 5.147129 6.087364 3.062439 1.348047 7 N 7.640932 5.267177 5.406637 4.432502 2.188793 8 N 2.555656 5.212991 7.462986 2.804205 4.379178 9 N 9.344341 12.640157 13.291529 9.064877 10.174514 10 C 7.254935 5.796699 5.984996 4.013149 2.081592 11 C 6.586365 3.962734 5.069306 3.758247 1.345588 12 C 4.073080 2.989377 5.801235 2.416401 1.449184 13 C 4.022421 2.863791 4.882559 1.404818 2.478910 14 C 2.842122 2.977943 5.883186 2.440107 3.839812 15 C 3.722903 3.832668 5.626654 2.925477 5.026486 16 C 1.734703 4.171893 7.186178 2.959712 4.269367 17 C 1.717227 6.248879 9.559032 5.019413 5.935905 18 C 2.539747 6.279887 8.836568 4.123385 5.350306 19 C 8.189420 11.526231 12.386642 8.035537 9.179193 20 C 3.984813 7.573589 9.562203 4.807006 6.061897 21 C 4.697306 8.642224 10.906872 6.124619 7.050968 22 C 6.072240 9.874950 11.722783 7.013715 7.961623 23 C 6.755950 10.156455 11.327523 6.815056 8.004532 24 C 6.293454 9.271942 10.041367 5.664034 7.149920 25 C 4.977461 7.949817 9.085670 4.526382 6.126500 26 C 5.239625 2.369810 3.620101 2.354711 2.964303 27 C 6.417342 3.621561 2.346225 2.649067 3.586782 28 C 7.575188 4.072908 1.343195 4.034811 4.585761 29 C 7.799613 3.615565 2.348954 4.945387 5.057138 30 C 6.865669 2.344451 3.607177 4.793869 4.634333 31 C 5.545930 1.353885 4.062410 3.678136 3.623688 32 H 8.058127 6.870824 6.612364 4.736137 3.122827 33 H 6.738239 3.345217 4.866247 4.243777 2.134601 34 H 4.174945 4.769775 5.748635 0.974052 3.193821 35 H 2.832921 2.247924 6.200981 3.357905 4.124847 36 H 2.453405 7.151721 10.636825 6.083248 6.861613 37 H 4.418429 8.631759 11.410562 6.619089 7.296382 38 H 6.772166 10.728985 12.764219 8.034062 8.809938 39 H 7.120610 9.731469 9.907490 5.854065 7.480907 40 H 4.917788 7.347676 8.089193 3.677741 5.628634 41 H 6.583544 4.512016 2.586519 2.261295 3.714070 42 H 8.832097 4.506323 2.587885 5.988186 6.019440 43 H 7.287394 2.556273 4.508229 5.759966 5.365111 44 H 4.097799 2.295517 6.132931 3.359039 2.079504 45 H 3.530004 3.835358 6.740256 2.708672 2.046899 46 H 4.207534 4.673685 5.548243 2.578860 5.132331 47 H 3.481116 4.402413 6.595644 3.916703 5.940373 48 H 4.618629 3.530996 4.882552 3.303007 5.218969 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470728 6.433693 0.000000 9 N 9.213684 11.324362 7.629219 0.000000 10 C 1.319479 1.359539 5.757541 10.016321 0.000000 11 C 2.201929 1.320056 5.656271 11.365789 2.088283 12 C 2.433888 3.602149 3.347014 10.005426 3.473433 13 C 3.282269 4.361563 2.971129 10.019774 4.255471 14 C 4.613241 5.856037 2.478040 10.050359 5.709919 15 C 5.706750 6.850638 3.165536 10.352473 6.719650 16 C 4.741011 6.423308 1.301393 8.886039 6.000172 17 C 6.087767 8.068856 2.308038 7.753327 7.405044 18 C 5.291400 7.393440 1.381205 6.860457 6.598336 19 C 8.286435 10.449469 6.488661 1.157800 9.171262 20 C 5.678579 7.904985 2.466499 5.386240 6.910554 21 C 6.593807 8.840156 3.731545 4.830830 7.790175 22 C 7.315531 9.569850 4.876909 3.508051 8.409612 23 C 7.228586 9.448625 5.082840 2.596128 8.229084 24 C 6.402992 8.578111 4.250878 3.509153 7.398308 25 C 5.572266 7.763813 2.869473 4.832730 6.694503 26 C 3.974803 4.258984 4.436166 11.377589 4.571701 27 C 4.318637 4.307256 5.220212 11.593878 4.644891 28 C 5.384477 4.840107 6.568737 12.923464 5.462041 29 C 6.077306 5.305173 7.225930 13.985107 6.143842 30 C 5.838441 5.262101 6.684978 13.814229 6.087957 31 C 4.854505 4.757401 5.348732 12.572551 5.350185 32 H 2.099379 2.151779 6.388399 9.748241 1.080648 33 H 3.230186 2.150226 6.131362 12.296089 3.149486 34 H 3.196858 4.953863 1.989099 8.185394 4.315653 35 H 5.108314 6.105181 3.321278 10.944464 6.143883 36 H 6.963837 8.968230 3.350659 7.705475 8.270219 37 H 6.962645 9.159915 4.068346 5.637023 8.184464 38 H 8.148857 10.386808 5.836385 3.486446 9.215191 39 H 6.656648 8.724376 4.893685 3.488568 7.530207 40 H 5.151425 7.234495 2.520576 5.648859 6.243870 41 H 4.115249 4.381568 4.989541 10.819221 4.448711 42 H 7.014209 6.012406 8.301162 14.995928 6.952499 43 H 6.635123 5.943195 7.431676 14.705219 6.862554 44 H 3.262829 3.973287 4.035738 10.906600 4.128596 45 H 2.517039 4.195413 2.730811 9.136831 3.752598 46 H 5.578997 6.864229 2.969654 9.615347 6.578058 47 H 6.621087 7.852120 3.465550 10.531994 7.696648 48 H 6.030038 6.830247 4.170461 11.310890 6.892790 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337447 1.550170 0.000000 14 C 4.755680 2.547985 1.560060 0.000000 15 C 5.825996 3.914211 2.550752 1.534577 0.000000 16 C 5.433955 2.956608 2.519084 1.506594 2.483369 17 C 7.215262 4.762281 4.811544 3.914158 4.678284 18 C 6.676629 4.354653 4.269940 3.670100 4.345204 19 C 10.405544 8.932901 8.939965 8.923899 9.256543 20 C 7.401381 5.332710 5.288857 4.937122 5.476643 21 C 8.389615 6.364610 6.525121 6.143607 6.766517 22 C 9.275389 7.444742 7.595378 7.343218 7.880830 23 C 9.276437 7.635820 7.630931 7.538007 7.919832 24 C 8.393949 6.804137 6.610725 6.600949 6.860479 25 C 7.410586 5.606997 5.353570 5.237965 5.549757 26 C 3.204839 2.506216 1.524008 2.531159 3.007447 27 C 3.585772 3.567370 2.536667 3.624140 3.676927 28 C 4.216056 4.697441 3.806866 4.769543 4.686282 29 C 4.522007 5.053059 4.347782 5.121566 5.140123 30 C 4.220702 4.367319 3.843092 4.414620 4.682508 31 C 3.565553 3.090523 2.553927 3.112108 3.645292 32 H 3.131690 4.459109 5.181269 6.615919 7.564976 33 H 1.081526 2.858230 3.533787 4.812064 5.838686 34 H 4.330559 2.639196 1.931184 2.516924 3.080892 35 H 4.882058 2.764149 2.165461 1.093078 2.160176 36 H 8.138554 5.719201 5.869579 4.950120 5.679309 37 H 8.625056 6.510596 6.806988 6.303877 7.043734 38 H 10.114073 8.304116 8.555274 8.274769 8.862230 39 H 8.648685 7.269405 6.960604 7.081609 7.203288 40 H 6.857468 5.126987 4.641916 4.613474 4.772098 41 H 3.893012 3.818176 2.738816 3.875536 3.820470 42 H 5.345596 6.097971 5.430693 6.173530 6.109568 43 H 4.877135 5.043949 4.688095 5.085035 5.399727 44 H 2.739816 1.091309 2.188556 2.812826 4.236296 45 H 3.312783 1.091497 2.178737 2.764243 4.187533 46 H 5.995612 4.196729 2.768768 2.164384 1.091919 47 H 6.786047 4.711300 3.502286 2.170086 1.092080 48 H 5.787708 4.240021 2.811285 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737537 6.609164 5.702664 0.000000 20 C 3.595658 2.535438 1.474314 4.228442 0.000000 21 C 4.715908 3.024817 2.502026 3.721408 1.400894 22 C 5.973023 4.402657 3.774264 2.455102 2.421011 23 C 6.315638 5.195995 4.264347 1.438328 2.790114 24 C 5.539661 4.938894 3.764966 2.455422 2.420930 25 C 4.155421 3.758403 2.487088 3.722705 1.400266 26 C 3.861097 6.236577 5.760363 10.324598 6.780061 27 C 4.887742 7.254507 6.588926 10.604582 7.422733 28 C 6.137823 8.539375 7.938889 11.952577 8.804185 29 C 6.574855 8.973957 8.562235 12.974737 9.576887 30 C 5.853879 8.177498 7.947016 12.754531 9.093688 31 C 4.505685 6.812040 6.585292 11.493619 7.752671 32 H 6.794390 8.027884 7.129954 8.996477 7.234728 33 H 5.689541 7.596729 7.198253 11.304646 8.074389 34 H 2.498508 4.254633 3.238594 7.131615 3.837381 35 H 2.120639 4.258130 4.328281 9.804374 5.703438 36 H 3.489110 1.079825 2.209507 6.601058 2.936012 37 H 4.817917 2.735733 2.724554 4.588809 2.160536 38 H 6.862123 5.069348 4.649797 2.672808 3.405717 39 H 6.185189 5.879159 4.636419 2.673509 3.405666 40 H 3.775448 4.026353 2.685158 4.598348 2.150295 41 H 4.926458 7.183795 6.342024 9.873596 6.990620 42 H 7.640131 10.040744 9.640469 14.000264 10.650486 43 H 6.487054 8.716788 8.629860 13.627493 9.850514 44 H 3.345122 5.071542 4.942259 9.817388 6.063234 45 H 2.569439 3.921439 3.503314 8.052707 4.427197 46 H 2.756640 4.792210 4.175580 8.556115 5.070427 47 H 2.695589 4.495200 4.396648 9.427644 5.582054 48 H 3.437608 5.711956 5.399995 10.231228 6.522184 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791004 2.428474 1.398923 0.000000 25 C 2.416862 2.791649 2.407601 1.387000 0.000000 26 C 8.039702 9.088897 9.052721 7.960454 6.744965 27 C 8.742982 9.662097 9.429794 8.224147 7.130920 28 C 10.124845 11.048127 10.798521 9.574732 8.501736 29 C 10.856421 11.878744 11.758064 10.592756 9.439710 30 C 10.305051 11.424558 11.465032 10.395867 9.157468 31 C 8.941649 10.082138 10.177907 9.157442 7.889939 32 H 8.031679 8.485603 8.196408 7.411228 6.896113 33 H 9.086067 10.059252 10.122993 9.227842 8.162489 34 H 5.161036 6.046581 5.877838 4.761870 3.580772 35 H 6.797584 8.069329 8.395016 7.546213 6.170060 36 H 2.925181 4.245388 5.260726 5.278621 4.282394 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408798 3.875633 39 H 3.875114 3.408974 2.155312 1.084138 2.150646 40 H 3.397181 3.875420 3.392465 2.145666 1.083807 41 H 8.332245 9.136731 8.770685 7.509941 6.517901 42 H 11.935843 12.948638 12.801992 11.617397 10.484469 43 H 11.011489 12.183030 12.309373 11.289506 10.019142 44 H 7.008738 8.169548 8.490055 7.733614 6.498963 45 H 5.361594 6.453560 6.740623 6.028625 4.845841 46 H 6.427408 7.413031 7.282398 6.126813 4.895331 47 H 6.781919 7.935286 8.076636 7.110666 5.798449 48 H 7.826842 8.927758 8.917570 7.806763 6.524790 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540769 5.471677 6.257570 7.030362 7.084591 33 H 3.038474 3.522504 3.890513 3.874889 3.430497 34 H 3.200153 3.616440 5.002470 5.883954 5.639436 35 H 2.741853 4.021310 4.968900 5.020345 4.064574 36 H 7.287538 8.328401 9.606742 10.007802 9.164809 37 H 8.326334 9.168254 10.531915 11.147209 10.472167 38 H 10.062381 10.680526 12.066677 12.865780 12.364974 39 H 8.198395 8.280123 9.582940 10.695540 10.638771 40 H 5.936256 6.206528 7.557957 8.548040 8.358905 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166664 1.083613 44 H 2.743356 3.986071 4.912564 4.963866 4.030674 45 H 3.457080 4.471201 5.688121 6.112648 5.416165 46 H 3.348599 3.696526 4.803847 5.520234 5.293099 47 H 4.008416 4.732351 5.658983 5.992660 5.437894 48 H 2.668315 3.178572 3.940608 4.284066 3.914601 31 32 33 34 35 31 C 0.000000 32 H 6.387117 0.000000 33 H 2.975611 4.164453 0.000000 34 H 4.435081 4.943917 4.908535 0.000000 35 H 2.795156 7.125469 4.727477 3.521260 0.000000 36 H 7.803586 8.848372 8.522535 5.294935 5.201028 37 H 9.090485 8.495959 9.251890 5.689609 6.804111 38 H 11.009104 9.252769 10.899767 7.070261 8.938499 39 H 9.472677 7.447966 9.512771 5.041729 8.089525 40 H 7.147454 6.504863 7.574916 2.790680 5.628683 41 H 3.371744 5.127960 4.106718 3.184372 4.515704 42 H 3.388299 7.790176 4.636815 6.936790 6.027323 43 H 2.134360 7.878994 3.949430 6.557289 4.532513 44 H 2.796473 5.164340 2.700432 3.627730 2.583756 45 H 4.097985 4.600115 3.801255 2.521772 3.093846 46 H 4.290357 7.312748 6.170756 2.632696 3.062786 47 H 4.443582 8.541671 6.760767 3.904553 2.515627 48 H 3.114259 7.776427 5.645513 3.731957 2.484139 36 37 38 39 40 36 H 0.000000 37 H 2.306172 0.000000 38 H 4.709966 2.464869 0.000000 39 H 6.292953 4.959580 4.301173 0.000000 40 H 4.751903 4.297531 4.959421 2.479880 0.000000 41 H 8.260560 8.870289 10.178169 7.461142 5.545981 42 H 11.070015 12.230310 13.939954 11.681327 9.573520 43 H 9.652061 11.092735 13.090112 11.586795 9.265032 44 H 5.958033 7.007021 8.971831 8.262605 6.071583 45 H 4.827675 5.469952 7.274761 6.601270 4.537763 46 H 5.805255 6.863063 8.440571 6.354920 4.010033 47 H 5.388770 6.970699 8.869153 7.527249 5.132123 48 H 6.710792 8.106390 9.919707 8.072571 5.681650 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479965 5.961036 4.502697 0.000000 45 H 4.552116 7.167961 6.064814 1.778415 0.000000 46 H 3.525012 6.483670 6.129867 4.755635 4.375153 47 H 4.897469 6.913624 6.022618 4.918733 4.847409 48 H 3.518086 5.187043 4.626096 4.443803 4.750877 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361369 0.0722602 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9195848127 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000005 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1630 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1132. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3044 1654. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000132 -0.000003409 -0.000001539 2 9 -0.000001038 -0.000001415 -0.000000308 3 9 0.000001358 0.000003429 0.000001110 4 8 0.000000514 0.000000979 0.000000325 5 7 -0.000002344 0.000000909 0.000001083 6 7 -0.000002262 0.000001537 0.000001473 7 7 -0.000003339 0.000002517 0.000002220 8 7 0.000000710 -0.000001016 -0.000000752 9 7 0.000001191 0.000001224 0.000000136 10 6 -0.000002918 0.000002512 0.000002002 11 6 -0.000002791 0.000001398 0.000001456 12 6 -0.000001561 -0.000000334 0.000000340 13 6 -0.000000090 0.000000019 0.000000054 14 6 0.000000719 -0.000001170 -0.000000713 15 6 0.000002140 -0.000000927 -0.000001082 16 6 0.000000341 -0.000001737 -0.000000946 17 6 0.000000028 -0.000003057 -0.000001411 18 6 0.000000376 -0.000001774 -0.000000878 19 6 0.000001229 0.000000630 0.000000107 20 6 0.000000582 -0.000001140 -0.000000644 21 6 0.000000047 -0.000001736 -0.000000807 22 6 0.000000175 -0.000001116 -0.000000582 23 6 0.000000840 0.000000115 -0.000000252 24 6 0.000001405 0.000000728 -0.000000259 25 6 0.000001327 0.000000058 -0.000000376 26 6 0.000000089 0.000000549 0.000000161 27 6 0.000000661 0.000001765 0.000000608 28 6 0.000000756 0.000002218 0.000000777 29 6 0.000000271 0.000001501 0.000000564 30 6 -0.000000345 0.000000243 0.000000235 31 6 -0.000000381 -0.000000246 0.000000029 32 1 -0.000003188 0.000003300 0.000002494 33 1 -0.000002836 0.000001011 0.000001354 34 1 0.000000571 0.000000656 0.000000084 35 1 0.000000196 -0.000001952 -0.000000940 36 1 -0.000000056 -0.000003851 -0.000001694 37 1 -0.000000478 -0.000002694 -0.000001076 38 1 -0.000000168 -0.000001635 -0.000000668 39 1 0.000001980 0.000001657 0.000000148 40 1 0.000001656 0.000000584 -0.000000263 41 1 0.000001067 0.000002391 0.000000734 42 1 0.000000356 0.000001882 0.000000735 43 1 -0.000000761 -0.000000379 0.000000067 44 1 -0.000002077 -0.000001006 0.000000195 45 1 -0.000001710 -0.000000658 0.000000238 46 1 0.000002633 -0.000000162 -0.000000900 47 1 0.000002671 -0.000001784 -0.000001638 48 1 0.000002322 -0.000000611 -0.000001002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003851 RMS 0.000001442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000034 Search for a local minimum. Step number 92 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 92 DE= 5.87D-11 DEPred=-5.07D-12 R=-1.16D+01 Trust test=-1.16D+01 RLast= 2.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00133 0.00277 0.00332 0.00371 0.00683 Eigenvalues --- 0.00848 0.01015 0.01307 0.01410 0.01646 Eigenvalues --- 0.01706 0.01819 0.01918 0.02101 0.02105 Eigenvalues --- 0.02152 0.02161 0.02194 0.02198 0.02204 Eigenvalues --- 0.02211 0.02212 0.02225 0.02234 0.02242 Eigenvalues --- 0.02268 0.02274 0.02290 0.02314 0.02457 Eigenvalues --- 0.02489 0.02674 0.03076 0.03760 0.04577 Eigenvalues --- 0.04885 0.05174 0.05410 0.05558 0.05619 Eigenvalues --- 0.05667 0.06008 0.06650 0.06892 0.07350 Eigenvalues --- 0.07963 0.08428 0.08696 0.09504 0.12697 Eigenvalues --- 0.14989 0.15554 0.15944 0.15980 0.15989 Eigenvalues --- 0.16001 0.16004 0.16004 0.16010 0.16013 Eigenvalues --- 0.16025 0.16100 0.16250 0.17201 0.17638 Eigenvalues --- 0.18904 0.19740 0.21951 0.22034 0.22155 Eigenvalues --- 0.22935 0.22965 0.23414 0.23719 0.24148 Eigenvalues --- 0.24620 0.24678 0.24933 0.24956 0.24986 Eigenvalues --- 0.25152 0.25769 0.25938 0.26364 0.27863 Eigenvalues --- 0.29333 0.29613 0.29776 0.30895 0.31455 Eigenvalues --- 0.33296 0.34128 0.34316 0.34562 0.34642 Eigenvalues --- 0.34717 0.34939 0.34978 0.35441 0.35488 Eigenvalues --- 0.35502 0.35535 0.35554 0.35592 0.35678 Eigenvalues --- 0.35721 0.35817 0.36115 0.36286 0.37816 Eigenvalues --- 0.38799 0.39651 0.40442 0.42477 0.42573 Eigenvalues --- 0.43201 0.43850 0.45838 0.46148 0.46688 Eigenvalues --- 0.46939 0.46966 0.47274 0.47483 0.47754 Eigenvalues --- 0.48057 0.49341 0.50490 0.52095 0.52565 Eigenvalues --- 0.53416 0.53924 0.54237 0.56591 0.60048 Eigenvalues --- 0.64981 0.68090 1.30794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-2.82496805D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32557968D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002646 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 -0.00000 0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 -0.00000 0.00000 0.00000 0.00000 3.24509 R3 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R4 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 0.00000 0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 -0.00000 0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 0.00000 0.00000 0.00000 0.00000 2.54744 R8 2.54279 0.00000 0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 -0.00000 0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 -0.00000 0.00000 0.00000 0.00000 2.49345 R11 2.56916 -0.00000 0.00000 0.00000 0.00000 2.56916 R12 2.49454 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 0.00000 0.00000 0.00000 0.00000 2.45928 R14 2.61010 0.00000 0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 -0.00000 0.00000 -0.00000 -0.00000 2.18792 R16 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R17 2.04379 -0.00000 0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 -0.00000 0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 -0.00000 0.00000 0.00000 0.00000 2.06227 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.94809 -0.00000 0.00000 0.00000 0.00000 2.94809 R22 2.87996 0.00000 0.00000 0.00000 0.00000 2.87996 R23 2.89993 0.00000 0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 -0.00000 0.00000 -0.00000 -0.00000 2.84705 R25 2.06562 -0.00000 0.00000 -0.00000 -0.00000 2.06562 R26 2.06343 0.00000 0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58320 -0.00000 0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 -0.00000 0.00000 0.00000 0.00000 2.04057 R31 2.78605 0.00000 0.00000 -0.00000 -0.00000 2.78605 R32 2.71805 0.00000 0.00000 0.00000 0.00000 2.71805 R33 2.64731 0.00000 0.00000 -0.00000 -0.00000 2.64731 R34 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R35 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04983 -0.00000 0.00000 0.00000 0.00000 2.04983 R37 2.64540 0.00000 0.00000 -0.00000 -0.00000 2.64540 R38 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R39 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R40 2.62105 -0.00000 0.00000 -0.00000 -0.00000 2.62105 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63477 -0.00000 0.00000 -0.00000 -0.00000 2.63477 R44 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R45 2.62003 0.00000 0.00000 -0.00000 -0.00000 2.62003 R46 2.04525 -0.00000 0.00000 -0.00000 -0.00000 2.04525 R47 2.61831 0.00000 0.00000 0.00000 0.00000 2.61831 R48 2.62919 0.00000 0.00000 -0.00000 -0.00000 2.62919 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61669 -0.00000 0.00000 -0.00000 -0.00000 2.61669 R51 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 A1 1.56220 0.00000 0.00000 0.00000 0.00000 1.56221 A2 1.87019 0.00000 0.00000 0.00000 0.00000 1.87019 A3 1.91396 -0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11010 0.00000 0.00000 0.00000 0.00000 2.11010 A5 2.25696 -0.00000 0.00000 -0.00000 -0.00000 2.25696 A6 1.79034 -0.00000 0.00000 -0.00000 -0.00000 1.79034 A7 1.78701 0.00000 0.00000 0.00000 0.00000 1.78701 A8 1.95474 -0.00000 0.00000 -0.00000 -0.00000 1.95473 A9 2.00678 -0.00000 0.00000 0.00000 0.00000 2.00678 A10 2.12408 -0.00000 0.00000 -0.00000 -0.00000 2.12408 A11 2.15231 0.00000 0.00000 0.00000 0.00000 2.15231 A12 1.92665 -0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.14307 0.00000 0.00000 0.00000 0.00000 2.14307 A14 2.21343 -0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94488 0.00000 0.00000 0.00000 0.00000 1.94488 A16 1.90357 -0.00000 0.00000 -0.00000 -0.00000 1.90357 A17 1.85871 -0.00000 0.00000 0.00000 0.00000 1.85871 A18 1.93203 0.00000 0.00000 -0.00000 -0.00000 1.93203 A19 1.91832 -0.00000 0.00000 0.00000 0.00000 1.91832 A20 1.90455 0.00000 0.00000 -0.00000 -0.00000 1.90455 A21 1.91323 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00023 D104 3.13583 0.00000 0.00000 0.00000 0.00000 3.13583 D105 -0.02050 -0.00000 0.00000 0.00000 0.00000 -0.02050 D106 3.10838 -0.00000 0.00000 0.00000 0.00000 3.10838 D107 -3.13041 0.00000 0.00000 0.00000 0.00000 -3.13041 D108 -0.00154 -0.00000 0.00000 -0.00000 -0.00000 -0.00154 D109 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D110 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D111 0.00507 0.00000 0.00000 -0.00000 -0.00000 0.00507 D112 -3.13437 0.00000 0.00000 -0.00000 -0.00000 -3.13437 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00006 -0.00000 0.00000 -0.00000 -0.00000 -0.00006 D115 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D116 3.13938 -0.00000 0.00000 -0.00000 -0.00000 3.13938 D117 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 D119 -3.14066 0.00000 0.00000 -0.00000 -0.00000 -3.14066 D120 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D121 3.13044 -0.00000 0.00000 -0.00000 -0.00000 3.13044 D122 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D123 -0.01003 -0.00000 0.00000 -0.00000 -0.00000 -0.01003 D124 -3.13907 0.00000 0.00000 0.00000 0.00000 -3.13907 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 0.000026 0.000004 NO Predicted change in Energy=-1.457819D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963037 7.943689 6.660951 2 9 0 -2.017633 10.800360 2.891120 3 9 0 2.343942 9.541042 -0.062668 4 8 0 1.107476 8.410685 4.434450 5 7 0 1.136131 11.165394 5.059627 6 7 0 2.178836 10.894617 5.869984 7 7 0 2.712380 12.542419 4.419272 8 7 0 -0.481837 7.355687 6.489842 9 7 0 3.710779 4.229967 12.044734 10 6 0 3.096903 11.744560 5.450731 11 6 0 1.473314 12.143713 4.199508 12 6 0 -0.086406 10.390981 5.135924 13 6 0 -0.045352 9.171871 4.179310 14 6 0 -1.329315 8.305109 4.363564 15 6 0 -1.300513 7.076307 3.444791 16 6 0 -1.461609 7.858346 5.796298 17 6 0 -2.194831 7.254308 8.033350 18 6 0 -0.875552 7.013314 7.768707 19 6 0 2.937348 4.702935 11.324591 20 6 0 0.107873 6.426481 8.697201 21 6 0 -0.142373 6.376820 10.074668 22 6 0 0.779903 5.809682 10.939795 23 6 0 1.975695 5.289812 10.430394 24 6 0 2.242049 5.342055 9.058056 25 6 0 1.310267 5.908270 8.200762 26 6 0 0.057532 9.665801 2.741239 27 6 0 1.171742 9.358336 1.961520 28 6 0 1.260278 9.850204 0.668267 29 6 0 0.278761 10.647969 0.102633 30 6 0 -0.837668 10.960961 0.871630 31 6 0 -0.925919 10.468042 2.162608 32 1 0 4.074852 11.795221 5.907733 33 1 0 0.791918 12.527187 3.452282 34 1 0 0.984179 7.984371 5.301532 35 1 0 -2.195663 8.924061 4.116260 36 1 0 -2.751480 7.048926 8.935559 37 1 0 -1.056041 6.799294 10.478837 38 1 0 0.585273 5.774309 12.005624 39 1 0 3.171095 4.938334 8.671744 40 1 0 1.505829 5.946520 7.135431 41 1 0 1.964103 8.743482 2.368320 42 1 0 0.391098 11.011738 -0.911548 43 1 0 -1.638650 11.580982 0.486638 44 1 0 -0.933332 11.037679 4.900439 45 1 0 -0.173317 10.049990 6.169141 46 1 0 -0.411186 6.478183 3.653677 47 1 0 -2.187121 6.460153 3.608857 48 1 0 -1.280083 7.382841 2.396579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823482 0.000000 3 F 8.713358 5.416095 0.000000 4 O 4.663096 4.225958 4.799023 0.000000 5 N 5.454063 3.844724 5.507743 2.824905 0.000000 6 N 5.981009 5.147122 6.087346 3.062432 1.348047 7 N 7.640930 5.267166 5.406643 4.432513 2.188793 8 N 2.555657 5.212988 7.462987 2.804206 4.379178 9 N 9.344339 12.640151 13.291536 9.064878 10.174511 10 C 7.254939 5.796689 5.984982 4.013150 2.081592 11 C 6.586358 3.962724 5.069322 3.758262 1.345588 12 C 4.073077 2.989376 5.801236 2.416401 1.449184 13 C 4.022420 2.863791 4.882559 1.404818 2.478910 14 C 2.842123 2.977944 5.883185 2.440107 3.839813 15 C 3.722905 3.832673 5.626654 2.925474 5.026486 16 C 1.734703 4.171890 7.186178 2.959714 4.269368 17 C 1.717227 6.248873 9.559033 5.019414 5.935902 18 C 2.539747 6.279882 8.836570 4.123386 5.350303 19 C 8.189418 11.526225 12.386648 8.035538 9.179190 20 C 3.984812 7.573584 9.562206 4.807007 6.061893 21 C 4.697307 8.642202 10.906862 6.124605 7.050932 22 C 6.072240 9.874930 11.722775 7.013703 7.961590 23 C 6.755949 10.156449 11.327529 6.815056 8.004528 24 C 6.293452 9.271951 10.041387 5.664051 7.149948 25 C 4.977458 7.949828 9.085691 4.526402 6.126533 26 C 5.239623 2.369810 3.620101 2.354711 2.964301 27 C 6.417342 3.621561 2.346225 2.649067 3.586781 28 C 7.575187 4.072907 1.343195 4.034811 4.585759 29 C 7.799610 3.615565 2.348954 4.945387 5.057134 30 C 6.865666 2.344451 3.607177 4.793869 4.634328 31 C 5.545926 1.353885 4.062410 3.678136 3.623682 32 H 8.058134 6.870813 6.612341 4.736134 3.122827 33 H 6.738227 3.345207 4.866283 4.243797 2.134601 34 H 4.174948 4.769775 5.748636 0.974051 3.193824 35 H 2.832921 2.247924 6.200977 3.357905 4.124848 36 H 2.453406 7.151716 10.636825 6.083248 6.861609 37 H 4.418431 8.631723 11.410538 6.619063 7.296320 38 H 6.772168 10.728956 12.764202 8.034043 8.809888 39 H 7.120606 9.731488 9.907525 5.854093 7.480959 40 H 4.917782 7.347702 8.089230 3.677783 5.628701 41 H 6.583545 4.512016 2.586519 2.261296 3.714072 42 H 8.832094 4.506323 2.587884 5.988186 6.019437 43 H 7.287389 2.556273 4.508229 5.759966 5.365105 44 H 4.097789 2.295515 6.132934 3.359039 2.079503 45 H 3.530003 3.835359 6.740256 2.708671 2.046900 46 H 4.207535 4.673690 5.548247 2.578857 5.132332 47 H 3.481121 4.402417 6.595643 3.916701 5.940373 48 H 4.618632 3.531004 4.882548 3.303002 5.218968 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470730 6.433698 0.000000 9 N 9.213683 11.324369 7.629219 0.000000 10 C 1.319479 1.359539 5.757546 10.016328 0.000000 11 C 2.201929 1.320056 5.656274 11.365791 2.088283 12 C 2.433889 3.602149 3.347009 10.005417 3.473434 13 C 3.282262 4.361567 2.971128 10.019772 4.255468 14 C 4.613239 5.856040 2.478040 10.050358 5.709918 15 C 5.706743 6.850642 3.165536 10.352474 6.719646 16 C 4.741014 6.423311 1.301393 8.886039 6.000176 17 C 6.087772 8.068854 2.308039 7.753326 7.405048 18 C 5.291403 7.393441 1.381205 6.860457 6.598341 19 C 8.286435 10.449476 6.488661 1.157800 9.171268 20 C 5.678581 7.904988 2.466499 5.386240 6.910559 21 C 6.593775 8.840121 3.731540 4.830830 7.790143 22 C 7.315502 9.569819 4.876905 3.508051 8.409583 23 C 7.228586 9.448630 5.082839 2.596128 8.229090 24 C 6.403026 8.578157 4.250881 3.509153 7.398353 25 C 5.572307 7.763861 2.869478 4.832729 6.694552 26 C 3.974791 4.258984 4.436166 11.377588 4.571692 27 C 4.318621 4.307261 5.220213 11.593881 4.644880 28 C 5.384460 4.840109 6.568738 12.923468 5.462027 29 C 6.077290 5.305169 7.225930 13.985109 6.143826 30 C 5.838428 5.262092 6.684977 13.814228 6.087943 31 C 4.854493 4.757393 5.348731 12.572548 5.350173 32 H 2.099379 2.151779 6.388406 9.748251 1.080648 33 H 3.230186 2.150226 6.131364 12.296090 3.149486 34 H 3.196854 4.953873 1.989102 8.185394 4.315655 35 H 5.108315 6.105180 3.321278 10.944463 6.143882 36 H 6.963843 8.968227 3.350659 7.705471 8.270223 37 H 6.962588 9.159848 4.068337 5.637024 8.184403 38 H 8.148809 10.386754 5.836380 3.486446 9.215140 39 H 6.656707 8.724452 4.893691 3.488567 7.530282 40 H 5.151501 7.234582 2.520586 5.648860 6.243957 41 H 4.115233 4.381580 4.989543 10.819227 4.448703 42 H 7.014192 6.012401 8.301162 14.995931 6.952482 43 H 6.635111 5.943183 7.431674 14.705216 6.862539 44 H 3.262832 3.973283 4.035730 10.906588 4.128596 45 H 2.517044 4.195413 2.730806 9.136819 3.752602 46 H 5.578989 6.864237 2.969653 9.615347 6.578056 47 H 6.621083 7.852123 3.465552 10.531997 7.696647 48 H 6.030028 6.830248 4.170460 11.310889 6.892782 11 12 13 14 15 11 C 0.000000 12 C 2.526196 0.000000 13 C 3.337454 1.550170 0.000000 14 C 4.755683 2.547985 1.560060 0.000000 15 C 5.826003 3.914211 2.550751 1.534577 0.000000 16 C 5.433956 2.956606 2.519084 1.506594 2.483369 17 C 7.215255 4.762274 4.811542 3.914158 4.678286 18 C 6.676626 4.354645 4.269938 3.670100 4.345205 19 C 10.405546 8.932892 8.939963 8.923899 9.256544 20 C 7.401379 5.332701 5.288855 4.937121 5.476644 21 C 8.389577 6.364575 6.525103 6.143602 6.766523 22 C 9.275356 7.444711 7.595362 7.343213 7.880835 23 C 9.276438 7.635811 7.630929 7.538006 7.919833 24 C 8.393985 6.804152 6.610738 6.600953 6.860475 25 C 7.410626 5.607017 5.353585 5.237970 5.549752 26 C 3.204845 2.506216 1.524008 2.531159 3.007449 27 C 3.585786 3.567371 2.536667 3.624139 3.676927 28 C 4.216068 4.697442 3.806866 4.769542 4.686282 29 C 4.522011 5.053059 4.347782 5.121565 5.140126 30 C 4.220700 4.367319 3.843092 4.414620 4.682512 31 C 3.565551 3.090522 2.553927 3.112108 3.645296 32 H 3.131690 4.459109 5.181264 6.615918 7.564970 33 H 1.081526 2.858230 3.533799 4.812069 5.838699 34 H 4.330569 2.639195 1.931184 2.516925 3.080890 35 H 4.882057 2.764152 2.165461 1.093078 2.160175 36 H 8.138545 5.719194 5.869577 4.950121 5.679313 37 H 8.624988 6.510540 6.806957 6.303866 7.043742 38 H 10.114019 8.304072 8.555251 8.274762 8.862237 39 H 8.648748 7.269437 6.960628 7.081616 7.203280 40 H 6.857543 5.127034 4.641950 4.613483 4.772085 41 H 3.893031 3.818177 2.738816 3.875535 3.820468 42 H 5.345600 6.097972 5.430693 6.173529 6.109571 43 H 4.877128 5.043948 4.688095 5.085035 5.399731 44 H 2.739810 1.091309 2.188556 2.812824 4.236296 45 H 3.312781 1.091497 2.178737 2.764245 4.187534 46 H 5.995623 4.196728 2.768768 2.164384 1.091919 47 H 6.786052 4.711300 3.502286 2.170086 1.092080 48 H 5.787715 4.240022 2.811284 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737536 6.609162 5.702664 0.000000 20 C 3.595657 2.535437 1.474314 4.228441 0.000000 21 C 4.715904 3.024821 2.502026 3.721409 1.400894 22 C 5.973020 4.402659 3.774264 2.455102 2.421011 23 C 6.315638 5.195993 4.264347 1.438328 2.790113 24 C 5.539663 4.938890 3.764966 2.455422 2.420930 25 C 4.155424 3.758398 2.487087 3.722705 1.400266 26 C 3.861097 6.236576 5.760361 10.324597 6.780060 27 C 4.887743 7.254507 6.588927 10.604585 7.422735 28 C 6.137823 8.539374 7.938889 11.952581 8.804187 29 C 6.574854 8.973955 8.562233 12.974739 9.576887 30 C 5.853877 8.177494 7.947013 12.754530 9.093686 31 C 4.505683 6.812037 6.585289 11.493617 7.752667 32 H 6.794395 8.027893 7.129962 8.996487 7.234737 33 H 5.689540 7.596717 7.198248 11.304646 8.074385 34 H 2.498511 4.254636 3.238596 7.131615 3.837382 35 H 2.120639 4.258130 4.328280 9.804373 5.703438 36 H 3.489110 1.079825 2.209506 6.601054 2.936010 37 H 4.817910 2.735742 2.724553 4.588810 2.160535 38 H 6.862119 5.069353 4.649798 2.672808 3.405716 39 H 6.185193 5.879153 4.636419 2.673508 3.405666 40 H 3.775453 4.026344 2.685156 4.598349 2.150295 41 H 4.926459 7.183797 6.342026 9.873601 6.990623 42 H 7.640131 10.040742 9.640467 14.000267 10.650486 43 H 6.487052 8.716783 8.629856 13.627490 9.850510 44 H 3.345116 5.071529 4.942247 9.817376 6.063222 45 H 2.569438 3.921433 3.503305 8.052695 4.427186 46 H 2.756640 4.792212 4.175580 8.556115 5.070427 47 H 2.695590 4.495206 4.396652 9.427648 5.582058 48 H 3.437608 5.711959 5.399996 10.231228 6.522184 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428475 1.398923 0.000000 25 C 2.416863 2.791650 2.407601 1.387000 0.000000 26 C 8.039685 9.088883 9.052720 7.960469 6.744982 27 C 8.742969 9.662086 9.429796 8.224165 7.130939 28 C 10.124831 11.048116 10.798524 9.574750 8.501755 29 C 10.856406 11.878731 11.758065 10.592772 9.439727 30 C 10.305032 11.424542 11.465030 10.395880 9.157483 31 C 8.941629 10.082121 10.177904 9.157454 7.889953 32 H 8.031650 8.485577 8.196419 7.411279 6.896166 33 H 9.086028 10.059218 10.122992 9.227876 8.162525 34 H 5.161024 6.046570 5.877838 4.761884 3.580791 35 H 6.797577 8.069323 8.395015 7.546217 6.170065 36 H 2.925189 4.245392 5.260722 5.278612 4.282384 37 H 1.084724 2.136002 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875115 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392466 2.145666 1.083807 41 H 8.332234 9.136722 8.770690 7.509961 6.517922 42 H 11.935828 12.948625 12.801993 11.617414 10.484486 43 H 11.011469 12.183012 12.309370 11.289518 10.019156 44 H 7.008699 8.169514 8.490043 7.733625 6.498978 45 H 5.361555 6.453525 6.740610 6.028637 4.845859 46 H 6.427415 7.413036 7.282398 6.126806 4.895323 47 H 6.781935 7.935301 8.076639 7.110658 5.798439 48 H 7.826846 8.927761 8.917570 7.806759 6.524785 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540756 5.471660 6.257549 7.030340 7.084573 33 H 3.038492 3.522535 3.890545 3.874911 3.430507 34 H 3.200153 3.616440 5.002471 5.883955 5.639437 35 H 2.741852 4.021308 4.968896 5.020342 4.064571 36 H 7.287536 8.328401 9.606742 10.007800 9.164805 37 H 8.326304 9.168228 10.531889 11.147179 10.472134 38 H 10.062358 10.680507 12.066658 12.865758 12.364949 39 H 8.198421 8.280153 9.582971 10.695569 10.638797 40 H 5.936289 6.206565 7.557993 8.548074 8.358935 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166665 1.083613 44 H 2.743357 3.986073 4.912566 4.963868 4.030675 45 H 3.457080 4.471201 5.688121 6.112648 5.416166 46 H 3.348603 3.696530 4.803852 5.520240 5.293106 47 H 4.008417 4.732351 5.658982 5.992661 5.437896 48 H 2.668316 3.178569 3.940606 4.284068 3.914607 31 32 33 34 35 31 C 0.000000 32 H 6.387103 0.000000 33 H 2.975618 4.164453 0.000000 34 H 4.435081 4.943917 4.908550 0.000000 35 H 2.795154 7.125468 4.727476 3.521262 0.000000 36 H 7.803583 8.848382 8.522520 5.294937 5.201030 37 H 9.090452 8.495901 9.251821 5.689586 6.804099 38 H 11.009079 9.252720 10.899712 7.070244 8.938490 39 H 9.472701 7.448049 9.512831 5.041753 8.089533 40 H 7.147484 6.504954 7.574987 2.790724 5.628693 41 H 3.371744 5.127944 4.106752 3.184373 4.515701 42 H 3.388299 7.790153 4.636836 6.936790 6.027320 43 H 2.134360 7.878976 3.949431 6.557289 4.532510 44 H 2.796473 5.164341 2.700422 3.627729 2.583757 45 H 4.097985 4.600120 3.801250 2.521769 3.093852 46 H 4.290363 7.312742 6.170775 2.632693 3.062786 47 H 4.443585 8.541668 6.760776 3.904553 2.515626 48 H 3.114264 7.776415 5.645528 3.731953 2.484140 36 37 38 39 40 36 H 0.000000 37 H 2.306195 0.000000 38 H 4.709975 2.464870 0.000000 39 H 6.292940 4.959581 4.301173 0.000000 40 H 4.751888 4.297530 4.959422 2.479881 0.000000 41 H 8.260561 8.870266 10.178153 7.461175 5.546021 42 H 11.070013 12.230281 13.939932 11.681357 9.573553 43 H 9.652056 11.092701 13.090085 11.586819 9.265060 44 H 5.958021 7.006960 8.971783 8.262632 6.071622 45 H 4.827669 5.469891 7.274713 6.601299 4.537809 46 H 5.805257 6.863072 8.440580 6.354909 4.010015 47 H 5.388776 6.970723 8.869174 7.527233 5.132097 48 H 6.710796 8.106394 9.919712 8.072565 5.681641 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529593 0.000000 44 H 4.479967 5.961038 4.502698 0.000000 45 H 4.552116 7.167961 6.064814 1.778415 0.000000 46 H 3.525013 6.483676 6.129874 4.755634 4.375150 47 H 4.897467 6.913624 6.022621 4.918731 4.847410 48 H 3.518080 5.187045 4.626103 4.443804 4.750878 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361370 0.0722602 0.0650453 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9196095738 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000034 0.000004 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3322. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1106 588. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3322. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1278 224. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 -0.000000296 -0.000003301 -0.000001510 2 9 -0.000001054 -0.000001415 -0.000000309 3 9 0.000001315 0.000003432 0.000001151 4 8 0.000000552 0.000001025 0.000000243 5 7 -0.000002197 0.000000777 0.000001159 6 7 -0.000002553 0.000001723 0.000001354 7 7 -0.000003057 0.000002435 0.000002029 8 7 0.000000460 -0.000001056 -0.000000376 9 7 0.000001251 0.000001201 0.000000181 10 6 -0.000002949 0.000002557 0.000002162 11 6 -0.000002941 0.000001265 0.000001608 12 6 -0.000001498 -0.000000174 0.000000403 13 6 -0.000000045 0.000000018 0.000000056 14 6 0.000000641 -0.000001218 -0.000000873 15 6 0.000002165 -0.000000926 -0.000001111 16 6 0.000000888 -0.000001906 -0.000000750 17 6 0.000000259 -0.000003131 -0.000001354 18 6 0.000000676 -0.000001730 -0.000001307 19 6 0.000000919 0.000000802 -0.000000148 20 6 0.000000552 -0.000001126 -0.000000780 21 6 0.000000065 -0.000001819 -0.000000909 22 6 0.000000202 -0.000001228 -0.000000615 23 6 0.000001077 -0.000000004 -0.000000203 24 6 0.000001444 0.000000791 -0.000000027 25 6 0.000001141 0.000000241 -0.000000317 26 6 0.000000076 0.000000469 0.000000271 27 6 0.000000716 0.000001756 0.000000563 28 6 0.000000749 0.000002260 0.000000699 29 6 0.000000283 0.000001458 0.000000619 30 6 -0.000000313 0.000000236 0.000000194 31 6 -0.000000461 -0.000000159 -0.000000013 32 1 -0.000003181 0.000003324 0.000002484 33 1 -0.000002858 0.000001011 0.000001277 34 1 0.000000514 0.000000640 0.000000132 35 1 0.000000151 -0.000001882 -0.000000943 36 1 -0.000000155 -0.000003825 -0.000001705 37 1 -0.000000522 -0.000002802 -0.000001050 38 1 -0.000000222 -0.000001709 -0.000000683 39 1 0.000001994 0.000001747 0.000000145 40 1 0.000001723 0.000000634 -0.000000190 41 1 0.000001085 0.000002377 0.000000745 42 1 0.000000343 0.000001875 0.000000756 43 1 -0.000000744 -0.000000387 0.000000065 44 1 -0.000002085 -0.000001001 0.000000204 45 1 -0.000001690 -0.000000705 0.000000190 46 1 0.000002628 -0.000000161 -0.000000883 47 1 0.000002645 -0.000001791 -0.000001628 48 1 0.000002309 -0.000000597 -0.000001004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003825 RMS 0.000001448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000475 RMS 0.000000115 Search for a local minimum. Step number 93 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 93 DE= 3.18D-12 DEPred=-1.46D-11 R=-2.18D-01 Trust test=-2.18D-01 RLast= 9.35D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00096 0.00189 0.00311 0.00347 0.00689 Eigenvalues --- 0.00942 0.01004 0.01300 0.01519 0.01642 Eigenvalues --- 0.01698 0.01821 0.01918 0.02098 0.02103 Eigenvalues --- 0.02151 0.02161 0.02192 0.02198 0.02206 Eigenvalues --- 0.02210 0.02213 0.02225 0.02234 0.02241 Eigenvalues --- 0.02268 0.02275 0.02293 0.02323 0.02466 Eigenvalues --- 0.02489 0.02676 0.03082 0.03883 0.04605 Eigenvalues --- 0.04906 0.05173 0.05434 0.05530 0.05667 Eigenvalues --- 0.05700 0.06075 0.06646 0.06915 0.07657 Eigenvalues --- 0.07962 0.08425 0.08807 0.09549 0.12781 Eigenvalues --- 0.14892 0.15564 0.15953 0.15984 0.15988 Eigenvalues --- 0.16001 0.16004 0.16005 0.16010 0.16016 Eigenvalues --- 0.16049 0.16087 0.16268 0.17234 0.17638 Eigenvalues --- 0.18847 0.20335 0.21953 0.22088 0.22193 Eigenvalues --- 0.22666 0.22976 0.23412 0.23755 0.24228 Eigenvalues --- 0.24661 0.24696 0.24935 0.24958 0.24994 Eigenvalues --- 0.25107 0.25788 0.25991 0.26609 0.27959 Eigenvalues --- 0.29333 0.29486 0.29787 0.30960 0.31710 Eigenvalues --- 0.33330 0.34318 0.34372 0.34602 0.34638 Eigenvalues --- 0.34737 0.34941 0.35030 0.35449 0.35492 Eigenvalues --- 0.35504 0.35539 0.35557 0.35608 0.35668 Eigenvalues --- 0.35742 0.35854 0.36121 0.36374 0.38276 Eigenvalues --- 0.38944 0.39877 0.40411 0.42541 0.42582 Eigenvalues --- 0.43205 0.43948 0.45838 0.46187 0.46711 Eigenvalues --- 0.46902 0.47096 0.47317 0.47761 0.47920 Eigenvalues --- 0.48172 0.49600 0.50557 0.52493 0.52638 Eigenvalues --- 0.53418 0.53936 0.54358 0.56616 0.60137 Eigenvalues --- 0.65041 0.68696 1.31043 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-3.25031587D-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: 0.25366 0.74634 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002395 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 0.00000 0.00000 3.27811 R2 3.24509 0.00000 -0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 0.00000 -0.00000 0.00000 -0.00000 2.55847 R4 2.53827 -0.00000 -0.00000 0.00000 -0.00000 2.53827 R5 2.65472 -0.00000 0.00000 -0.00000 0.00000 2.65472 R6 1.84069 0.00000 0.00000 0.00000 0.00000 1.84069 R7 2.54744 -0.00000 -0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 -0.00000 0.00000 -0.00000 0.00000 2.54279 R9 2.73856 -0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 0.00000 -0.00000 0.00000 -0.00000 2.49345 R11 2.56916 -0.00000 -0.00000 0.00000 0.00000 2.56916 R12 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 -0.00000 -0.00000 -0.00000 -0.00000 2.45928 R14 2.61010 -0.00000 0.00000 0.00000 0.00000 2.61010 R15 2.18792 0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 0.00000 -0.00000 0.00000 -0.00000 2.04213 R17 2.04379 0.00000 0.00000 -0.00000 0.00000 2.04379 R18 2.92940 -0.00000 0.00000 0.00000 0.00000 2.92940 R19 2.06227 0.00000 -0.00000 -0.00000 -0.00000 2.06227 R20 2.06263 -0.00000 -0.00000 -0.00000 -0.00000 2.06263 R21 2.94809 -0.00000 -0.00000 -0.00000 -0.00000 2.94809 R22 2.87996 -0.00000 -0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 -0.00000 0.00000 0.00000 0.00000 2.89993 R24 2.84705 0.00000 0.00000 0.00000 0.00000 2.84705 R25 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 R26 2.06343 -0.00000 0.00000 0.00000 0.00000 2.06343 R27 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R28 2.06416 0.00000 -0.00000 -0.00000 -0.00000 2.06416 R29 2.58320 0.00000 0.00000 -0.00000 0.00000 2.58320 R30 2.04057 0.00000 -0.00000 0.00000 -0.00000 2.04057 R31 2.78605 -0.00000 0.00000 -0.00000 0.00000 2.78605 R32 2.71805 -0.00000 -0.00000 0.00000 -0.00000 2.71805 R33 2.64731 -0.00000 0.00000 0.00000 0.00000 2.64731 R34 2.64612 -0.00000 -0.00000 0.00000 -0.00000 2.64612 R35 2.61895 0.00000 -0.00000 0.00000 -0.00000 2.61895 R36 2.04983 0.00000 -0.00000 -0.00000 -0.00000 2.04983 R37 2.64540 -0.00000 0.00000 0.00000 0.00000 2.64540 R38 2.04852 0.00000 -0.00000 0.00000 -0.00000 2.04852 R39 2.64358 -0.00000 -0.00000 0.00000 -0.00000 2.64358 R40 2.62105 0.00000 0.00000 0.00000 0.00000 2.62105 R41 2.04872 0.00000 -0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63477 0.00000 0.00000 -0.00000 -0.00000 2.63477 R44 2.63587 0.00000 0.00000 -0.00000 0.00000 2.63587 R45 2.62003 0.00000 0.00000 -0.00000 0.00000 2.62003 R46 2.04525 0.00000 0.00000 0.00000 0.00000 2.04525 R47 2.61831 -0.00000 -0.00000 0.00000 -0.00000 2.61831 R48 2.62919 -0.00000 0.00000 -0.00000 0.00000 2.62919 R49 2.04712 -0.00000 -0.00000 0.00000 0.00000 2.04712 R50 2.61669 -0.00000 0.00000 0.00000 0.00000 2.61669 R51 2.04773 -0.00000 -0.00000 -0.00000 -0.00000 2.04773 A1 1.56221 -0.00000 -0.00000 -0.00000 -0.00000 1.56220 A2 1.87019 -0.00000 -0.00000 -0.00000 -0.00000 1.87019 A3 1.91396 -0.00000 -0.00000 0.00000 0.00000 1.91396 A4 2.11010 -0.00000 -0.00000 0.00000 -0.00000 2.11010 A5 2.25696 0.00000 0.00000 -0.00000 0.00000 2.25696 A6 1.79034 0.00000 0.00000 -0.00000 0.00000 1.79034 A7 1.78701 -0.00000 -0.00000 -0.00000 -0.00000 1.78701 A8 1.95473 0.00000 0.00000 0.00000 0.00000 1.95473 A9 2.00678 -0.00000 -0.00000 0.00000 0.00000 2.00678 A10 2.12408 0.00000 0.00000 -0.00000 0.00000 2.12408 A11 2.15231 0.00000 -0.00000 -0.00000 -0.00000 2.15231 A12 1.92665 0.00000 -0.00000 -0.00000 -0.00000 1.92665 A13 2.14307 0.00000 -0.00000 -0.00000 -0.00000 2.14307 A14 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94488 -0.00000 -0.00000 -0.00000 -0.00000 1.94488 A16 1.90357 0.00000 0.00000 -0.00000 0.00000 1.90357 A17 1.85871 0.00000 -0.00000 0.00000 -0.00000 1.85871 A18 1.93203 0.00000 0.00000 0.00000 0.00000 1.93203 A19 1.91832 0.00000 -0.00000 -0.00000 -0.00000 1.91832 A20 1.90455 -0.00000 0.00000 -0.00000 0.00000 1.90455 A21 1.91323 -0.00000 -0.00000 0.00000 -0.00000 1.91323 A22 1.93146 -0.00000 0.00000 0.00000 0.00000 1.93146 A23 1.86668 0.00000 -0.00000 -0.00000 -0.00000 1.86668 A24 1.92012 0.00000 -0.00000 0.00000 -0.00000 1.92012 A25 1.90626 -0.00000 0.00000 -0.00000 -0.00000 1.90626 A26 1.92525 -0.00000 0.00000 -0.00000 0.00000 1.92525 A27 1.93770 -0.00000 0.00000 0.00000 0.00000 1.93770 A28 1.92766 0.00000 0.00000 0.00000 0.00000 1.92767 A29 1.88702 0.00000 -0.00000 -0.00000 -0.00000 1.88702 A30 1.91087 -0.00000 -0.00000 -0.00000 -0.00000 1.91087 A31 1.91011 0.00000 0.00000 -0.00000 -0.00000 1.91011 A32 1.88964 -0.00000 -0.00000 -0.00000 -0.00000 1.88964 A33 1.91705 -0.00000 -0.00000 -0.00000 -0.00000 1.91705 A34 1.92474 -0.00000 0.00000 0.00000 0.00000 1.92474 A35 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A36 1.90015 0.00000 -0.00000 0.00000 -0.00000 1.90015 A37 1.89871 0.00000 0.00000 0.00000 0.00000 1.89871 A38 1.89408 0.00000 -0.00000 -0.00000 -0.00000 1.89408 A39 1.98777 0.00000 -0.00000 -0.00000 -0.00000 1.98777 A40 2.13580 -0.00000 -0.00000 -0.00000 -0.00000 2.13580 A41 2.15943 0.00000 0.00000 0.00000 0.00000 2.15943 A42 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A43 2.11004 -0.00000 -0.00000 -0.00000 -0.00000 2.11004 A44 2.24687 0.00000 0.00000 -0.00000 0.00000 2.24687 A45 1.99397 0.00000 -0.00000 -0.00000 -0.00000 1.99397 A46 2.08477 0.00000 -0.00000 0.00000 -0.00000 2.08477 A47 2.20435 -0.00000 0.00000 -0.00000 0.00000 2.20435 A48 2.11087 0.00000 0.00000 -0.00000 -0.00000 2.11087 A49 2.09071 -0.00000 0.00000 0.00000 0.00000 2.09072 A50 2.08160 -0.00000 -0.00000 0.00000 -0.00000 2.08159 A51 2.10532 0.00000 0.00000 0.00000 0.00000 2.10532 A52 2.09789 0.00000 0.00000 -0.00000 0.00000 2.09789 A53 2.07982 -0.00000 -0.00000 0.00000 -0.00000 2.07982 A54 2.08665 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-6.422886D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963044 7.943679 6.660950 2 9 0 -2.017631 10.800368 2.891121 3 9 0 2.343934 9.541029 -0.062672 4 8 0 1.107471 8.410682 4.434449 5 7 0 1.136141 11.165388 5.059626 6 7 0 2.178839 10.894612 5.869990 7 7 0 2.712402 12.542398 4.419267 8 7 0 -0.481839 7.355695 6.489845 9 7 0 3.710787 4.229984 12.044736 10 6 0 3.096915 11.744545 5.450736 11 6 0 1.473334 12.143697 4.199500 12 6 0 -0.086402 10.390984 5.135922 13 6 0 -0.045355 9.171872 4.179310 14 6 0 -1.329321 8.305116 4.363567 15 6 0 -1.300529 7.076316 3.444792 16 6 0 -1.461613 7.858350 5.796301 17 6 0 -2.194836 7.254297 8.033348 18 6 0 -0.875555 7.013314 7.768708 19 6 0 2.937355 4.702949 11.324592 20 6 0 0.107873 6.426484 8.697202 21 6 0 -0.142391 6.376785 10.074664 22 6 0 0.779888 5.809651 10.939792 23 6 0 1.975700 5.289821 10.430395 24 6 0 2.242071 5.342103 9.058062 25 6 0 1.310287 5.908313 8.200768 26 6 0 0.057529 9.665800 2.741238 27 6 0 1.171736 9.358330 1.961518 28 6 0 1.260273 9.850197 0.668264 29 6 0 0.278757 10.647965 0.102631 30 6 0 -0.837668 10.960962 0.871629 31 6 0 -0.925920 10.468045 2.162608 32 1 0 4.074861 11.795204 5.907742 33 1 0 0.791946 12.527169 3.452267 34 1 0 0.984174 7.984371 5.301532 35 1 0 -2.195667 8.924073 4.116268 36 1 0 -2.751487 7.048909 8.935555 37 1 0 -1.056075 6.799225 10.478831 38 1 0 0.585243 5.774247 12.005617 39 1 0 3.171133 4.938414 8.671754 40 1 0 1.505863 5.946592 7.135441 41 1 0 1.964096 8.743473 2.368317 42 1 0 0.391095 11.011733 -0.911550 43 1 0 -1.638648 11.580986 0.486639 44 1 0 -0.933324 11.037687 4.900438 45 1 0 -0.173314 10.049993 6.169140 46 1 0 -0.411203 6.478188 3.653671 47 1 0 -2.187138 6.460165 3.608862 48 1 0 -1.280104 7.382852 2.396580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823493 0.000000 3 F 8.713359 5.416095 0.000000 4 O 4.663099 4.225958 4.799023 0.000000 5 N 5.454078 3.844728 5.507743 2.824903 0.000000 6 N 5.981018 5.147126 6.087358 3.062437 1.348047 7 N 7.640945 5.267173 5.406640 4.432506 2.188793 8 N 2.555657 5.212988 7.462986 2.804204 4.379172 9 N 9.344340 12.640149 13.291531 9.064875 10.174497 10 C 7.254950 5.796695 5.984991 4.013149 2.081592 11 C 6.586376 3.962730 5.069313 3.758253 1.345588 12 C 4.073092 2.989377 5.801236 2.416401 1.449184 13 C 4.022426 2.863791 4.882559 1.404818 2.478910 14 C 2.842122 2.977944 5.883186 2.440107 3.839812 15 C 3.722895 3.832669 5.626653 2.925477 5.026486 16 C 1.734703 4.171893 7.186178 2.959713 4.269369 17 C 1.717227 6.248881 9.559033 5.019416 5.935913 18 C 2.539747 6.279886 8.836569 4.123386 5.350305 19 C 8.189419 11.526224 12.386644 8.035536 9.179177 20 C 3.984813 7.573586 9.562204 4.807006 6.061890 21 C 4.697306 8.642216 10.906871 6.124616 7.050956 22 C 6.072240 9.874941 11.722782 7.013712 7.961607 23 C 6.755950 10.156449 11.327525 6.815054 8.004518 24 C 6.293454 9.271940 10.041371 5.664035 7.149911 25 C 4.977460 7.949817 9.085675 4.526383 6.126495 26 C 5.239628 2.369810 3.620101 2.354711 2.964302 27 C 6.417344 3.621561 2.346225 2.649067 3.586782 28 C 7.575190 4.072907 1.343195 4.034811 4.585760 29 C 7.799615 3.615565 2.348954 4.945386 5.057137 30 C 6.865672 2.344451 3.607177 4.793869 4.634331 31 C 5.545934 1.353885 4.062410 3.678136 3.623686 32 H 8.058143 6.870820 6.612356 4.736136 3.122827 33 H 6.738247 3.345213 4.866261 4.243784 2.134601 34 H 4.174950 4.769775 5.748636 0.974052 3.193819 35 H 2.832922 2.247924 6.200980 3.357905 4.124847 36 H 2.453405 7.151725 10.636826 6.083251 6.861623 37 H 4.418429 8.631748 11.410558 6.619085 7.296368 38 H 6.772166 10.728973 12.764217 8.034059 8.809920 39 H 7.120609 9.731469 9.907498 5.854067 7.480900 40 H 4.917786 7.347679 8.089200 3.677745 5.628635 41 H 6.583546 4.512016 2.586519 2.261295 3.714071 42 H 8.832098 4.506323 2.587885 5.988185 6.019439 43 H 7.287397 2.556273 4.508229 5.759966 5.365109 44 H 4.097810 2.295516 6.132932 3.359039 2.079503 45 H 3.530019 3.835358 6.740256 2.708672 2.046900 46 H 4.207527 4.673685 5.548241 2.578859 5.132331 47 H 3.481104 4.402414 6.595643 3.916703 5.940373 48 H 4.618622 3.530996 4.882551 3.303007 5.218969 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470722 6.433689 0.000000 9 N 9.213664 11.324344 7.629219 0.000000 10 C 1.319479 1.359539 5.757536 10.016302 0.000000 11 C 2.201929 1.320056 5.656266 11.365773 2.088283 12 C 2.433889 3.602149 3.347007 10.005412 3.473433 13 C 3.282266 4.361565 2.971126 10.019770 4.255470 14 C 4.613240 5.856038 2.478041 10.050360 5.709919 15 C 5.706748 6.850640 3.165542 10.352484 6.719649 16 C 4.741013 6.423311 1.301393 8.886040 6.000175 17 C 6.087778 8.068865 2.308038 7.753327 7.405055 18 C 5.291401 7.393440 1.381205 6.860457 6.598337 19 C 8.286418 10.449454 6.488661 1.157800 9.171244 20 C 5.678573 7.904980 2.466499 5.386240 6.910549 21 C 6.593797 8.840144 3.731543 4.830830 7.790165 22 C 7.315516 9.569835 4.876908 3.508051 8.409597 23 C 7.228571 9.448611 5.082840 2.596128 8.229070 24 C 6.402980 8.578105 4.250879 3.509153 7.398299 25 C 5.572260 7.763811 2.869475 4.832730 6.694499 26 C 3.974799 4.258984 4.436165 11.377586 4.571698 27 C 4.318632 4.307258 5.220211 11.593878 4.644887 28 C 5.384471 4.840108 6.568737 12.923464 5.462037 29 C 6.077300 5.305172 7.225929 13.985105 6.143836 30 C 5.838436 5.262097 6.684977 13.814225 6.087952 31 C 4.854500 4.757398 5.348730 12.572546 5.350181 32 H 2.099379 2.151779 6.388395 9.748219 1.080648 33 H 3.230186 2.150226 6.131358 12.296074 3.149486 34 H 3.196853 4.953864 1.989099 8.185392 4.315650 35 H 5.108313 6.105180 3.321277 10.944463 6.143882 36 H 6.963852 8.968242 3.350659 7.705474 8.270233 37 H 6.962634 9.159900 4.068343 5.637023 8.184452 38 H 8.148840 10.386789 5.836384 3.486446 9.215173 39 H 6.656637 8.724371 4.893687 3.488568 7.530198 40 H 5.151423 7.234500 2.520580 5.648859 6.243871 41 H 4.115243 4.381573 4.989541 10.819223 4.448709 42 H 7.014203 6.012405 8.301161 14.995927 6.952493 43 H 6.635118 5.943191 7.431674 14.705213 6.862548 44 H 3.262830 3.973286 4.035730 10.906584 4.128596 45 H 2.517040 4.195413 2.730802 9.136814 3.752599 46 H 5.578995 6.864232 2.969662 9.615362 6.578058 47 H 6.621086 7.852121 3.465557 10.532008 7.696648 48 H 6.030035 6.830248 4.170466 11.310901 6.892788 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337450 1.550170 0.000000 14 C 4.755681 2.547985 1.560060 0.000000 15 C 5.825998 3.914211 2.550752 1.534577 0.000000 16 C 5.433957 2.956609 2.519084 1.506594 2.483369 17 C 7.215269 4.762287 4.811546 3.914158 4.678281 18 C 6.676628 4.354650 4.269940 3.670101 4.345207 19 C 10.405529 8.932888 8.939961 8.923901 9.256554 20 C 7.401374 5.332702 5.288855 4.937122 5.476649 21 C 8.389601 6.364597 6.525116 6.143606 6.766523 22 C 9.275374 7.444728 7.595372 7.343217 7.880837 23 C 9.276424 7.635808 7.630927 7.538008 7.919841 24 C 8.393943 6.804128 6.610724 6.600952 6.860489 25 C 7.410584 5.606991 5.353570 5.237968 5.549766 26 C 3.204841 2.506216 1.524008 2.531159 3.007447 27 C 3.585777 3.567370 2.536667 3.624139 3.676926 28 C 4.216061 4.697441 3.806866 4.769542 4.686281 29 C 4.522009 5.053059 4.347782 5.121566 5.140123 30 C 4.220701 4.367319 3.843092 4.414620 4.682508 31 C 3.565552 3.090522 2.553927 3.112108 3.645292 32 H 3.131690 4.459109 5.181267 6.615918 7.564975 33 H 1.081526 2.858230 3.533791 4.812065 5.838690 34 H 4.330560 2.639194 1.931184 2.516926 3.080896 35 H 4.882057 2.764149 2.165461 1.093078 2.160176 36 H 8.138563 5.719209 5.869582 4.950120 5.679305 37 H 8.625040 6.510582 6.806980 6.303874 7.043738 38 H 10.114053 8.304099 8.555267 8.274767 8.862237 39 H 8.648681 7.269399 6.960605 7.081613 7.203299 40 H 6.857472 5.126987 4.641920 4.613478 4.772106 41 H 3.893020 3.818176 2.738816 3.875535 3.820469 42 H 5.345598 6.097972 5.430693 6.173530 6.109567 43 H 4.877132 5.043948 4.688095 5.085035 5.399727 44 H 2.739814 1.091309 2.188556 2.812825 4.236296 45 H 3.312783 1.091497 2.178737 2.764244 4.187534 46 H 5.995616 4.196729 2.768768 2.164384 1.091919 47 H 6.786049 4.711300 3.502286 2.170087 1.092080 48 H 5.787711 4.240021 2.811285 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737537 6.609163 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715907 3.024818 2.502026 3.721409 1.400894 22 C 5.973022 4.402657 3.774264 2.455102 2.421011 23 C 6.315638 5.195995 4.264347 1.438328 2.790114 24 C 5.539662 4.938893 3.764966 2.455422 2.420930 25 C 4.155422 3.758402 2.487088 3.722705 1.400266 26 C 3.861097 6.236579 5.760363 10.324595 6.780059 27 C 4.887742 7.254508 6.588927 10.604582 7.422733 28 C 6.137823 8.539376 7.938889 11.952577 8.804185 29 C 6.574855 8.973958 8.562234 12.974736 9.576886 30 C 5.853879 8.177499 7.947015 12.754527 9.093686 31 C 4.505685 6.812042 6.585291 11.493615 7.752668 32 H 6.794393 8.027897 7.129957 8.996458 7.234724 33 H 5.689542 7.596733 7.198251 11.304632 8.074383 34 H 2.498510 4.254637 3.238596 7.131613 3.837381 35 H 2.120639 4.258130 4.328280 9.804373 5.703437 36 H 3.489110 1.079825 2.209507 6.601056 2.936011 37 H 4.817914 2.735736 2.724553 4.588809 2.160536 38 H 6.862121 5.069349 4.649797 2.672808 3.405717 39 H 6.185191 5.879157 4.636419 2.673509 3.405666 40 H 3.775450 4.026351 2.685158 4.598349 2.150295 41 H 4.926458 7.183797 6.342025 9.873598 6.990621 42 H 7.640131 10.040746 9.640468 14.000264 10.650485 43 H 6.487054 8.716789 8.629859 13.627488 9.850512 44 H 3.345122 5.071546 4.942255 9.817373 6.063225 45 H 2.569440 3.921447 3.503310 8.052691 4.427187 46 H 2.756641 4.792208 4.175584 8.556129 5.070435 47 H 2.695589 4.495196 4.396651 9.427658 5.582062 48 H 3.437608 5.711954 5.399998 10.231239 6.522189 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428474 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039697 9.088893 9.052718 7.960455 6.744967 27 C 8.742980 9.662095 9.429794 8.224150 7.130923 28 C 10.124842 11.048125 10.798521 9.574735 8.501739 29 C 10.856417 11.878740 11.758062 10.592758 9.439713 30 C 10.305045 11.424552 11.465029 10.395867 9.157470 31 C 8.941642 10.082131 10.177903 9.157442 7.889940 32 H 8.031670 8.485589 8.196393 7.411217 6.896109 33 H 9.086053 10.059236 10.122981 9.227837 8.162487 34 H 5.161034 6.046579 5.877836 4.761870 3.580773 35 H 6.797580 8.069326 8.395015 7.546214 6.170061 36 H 2.925184 4.245389 5.260725 5.278618 4.282391 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875633 39 H 3.875114 3.408974 2.155312 1.084138 2.150646 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332244 9.136730 8.770687 7.509945 6.517905 42 H 11.935839 12.948634 12.801991 11.617400 10.484472 43 H 11.011482 12.183023 12.309369 11.289506 10.019143 44 H 7.008723 8.169532 8.490041 7.733605 6.498957 45 H 5.361580 6.453543 6.740608 6.028614 4.845833 46 H 6.427417 7.413042 7.282411 6.126825 4.895342 47 H 6.781928 7.935297 8.076648 7.110678 5.798459 48 H 7.826847 8.927765 8.917579 7.806774 6.524798 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540764 5.471671 6.257563 7.030354 7.084585 33 H 3.038480 3.522516 3.890525 3.874897 3.430501 34 H 3.200153 3.616440 5.002470 5.883954 5.639437 35 H 2.741853 4.021310 4.968899 5.020345 4.064574 36 H 7.287541 8.328403 9.606744 10.007804 9.164811 37 H 8.326326 9.168249 10.531910 11.147202 10.472158 38 H 10.062374 10.680522 12.066673 12.865774 12.364965 39 H 8.198398 8.280128 9.582946 10.695545 10.638774 40 H 5.936261 6.206535 7.557964 8.548047 8.358910 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874755 3.381178 2.166664 1.083613 44 H 2.743356 3.986072 4.912565 4.963867 4.030674 45 H 3.457080 4.471201 5.688121 6.112648 5.416165 46 H 3.348599 3.696525 4.803845 5.520233 5.293099 47 H 4.008416 4.732351 5.658982 5.992660 5.437894 48 H 2.668315 3.178571 3.940607 4.284065 3.914601 31 32 33 34 35 31 C 0.000000 32 H 6.387112 0.000000 33 H 2.975614 4.164453 0.000000 34 H 4.435081 4.943913 4.908538 0.000000 35 H 2.795156 7.125468 4.727476 3.521261 0.000000 36 H 7.803589 8.848389 8.522541 5.294939 5.201029 37 H 9.090476 8.495950 9.251872 5.689606 6.804106 38 H 11.009095 9.252752 10.899747 7.070258 8.938494 39 H 9.472679 7.447956 9.512769 5.041730 8.089528 40 H 7.147459 6.504863 7.574922 2.790685 5.628687 41 H 3.371744 5.127955 4.106731 3.184373 4.515703 42 H 3.388299 7.790168 4.636823 6.936790 6.027323 43 H 2.134360 7.878988 3.949430 6.557289 4.532513 44 H 2.796473 5.164341 2.700428 3.627728 2.583756 45 H 4.097985 4.600117 3.801253 2.521768 3.093847 46 H 4.290357 7.312746 6.170762 2.632700 3.062786 47 H 4.443583 8.541670 6.760770 3.904557 2.515627 48 H 3.114259 7.776424 5.645518 3.731961 2.484139 36 37 38 39 40 36 H 0.000000 37 H 2.306179 0.000000 38 H 4.709969 2.464869 0.000000 39 H 6.292949 4.959580 4.301173 0.000000 40 H 4.751899 4.297531 4.959421 2.479880 0.000000 41 H 8.260562 8.870286 10.178167 7.461148 5.545988 42 H 11.070017 12.230303 13.939948 11.681333 9.573527 43 H 9.652063 11.092725 13.090102 11.586797 9.265037 44 H 5.958040 7.007004 8.971812 8.262598 6.071582 45 H 4.827685 5.469937 7.274743 6.601261 4.537761 46 H 5.805252 6.863070 8.440582 6.354934 4.010044 47 H 5.388763 6.970706 8.869164 7.527262 5.132131 48 H 6.710788 8.106392 9.919714 8.072583 5.681659 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479966 5.961037 4.502697 0.000000 45 H 4.552117 7.167961 6.064814 1.778415 0.000000 46 H 3.525010 6.483669 6.129867 4.755635 4.375153 47 H 4.897468 6.913623 6.022619 4.918732 4.847410 48 H 3.518085 5.187042 4.626096 4.443802 4.750878 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361367 0.0722603 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9196326106 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000013 -0.000008 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1007. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1282 695. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1007. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3611 725. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000114 -0.000003406 -0.000001560 2 9 -0.000001021 -0.000001418 -0.000000311 3 9 0.000001332 0.000003437 0.000001121 4 8 0.000000534 0.000000974 0.000000316 5 7 -0.000002378 0.000000944 0.000001039 6 7 -0.000002242 0.000001542 0.000001488 7 7 -0.000003382 0.000002464 0.000002179 8 7 0.000000694 -0.000001048 -0.000000656 9 7 0.000001216 0.000001216 0.000000157 10 6 -0.000002893 0.000002526 0.000002039 11 6 -0.000002777 0.000001403 0.000001488 12 6 -0.000001552 -0.000000365 0.000000329 13 6 -0.000000097 0.000000056 0.000000088 14 6 0.000000747 -0.000001200 -0.000000717 15 6 0.000002149 -0.000000919 -0.000001073 16 6 0.000000315 -0.000001704 -0.000000965 17 6 0.000000115 -0.000003067 -0.000001406 18 6 0.000000410 -0.000001793 -0.000000875 19 6 0.000001042 0.000000742 -0.000000058 20 6 0.000000567 -0.000001127 -0.000000697 21 6 0.000000089 -0.000001763 -0.000000841 22 6 0.000000279 -0.000001182 -0.000000636 23 6 0.000000923 0.000000069 -0.000000217 24 6 0.000001374 0.000000748 -0.000000112 25 6 0.000001308 0.000000066 -0.000000310 26 6 0.000000094 0.000000514 0.000000169 27 6 0.000000710 0.000001741 0.000000583 28 6 0.000000755 0.000002216 0.000000770 29 6 0.000000290 0.000001502 0.000000555 30 6 -0.000000330 0.000000234 0.000000239 31 6 -0.000000471 -0.000000196 0.000000024 32 1 -0.000003182 0.000003305 0.000002491 33 1 -0.000002820 0.000001011 0.000001363 34 1 0.000000545 0.000000662 0.000000085 35 1 0.000000182 -0.000001931 -0.000000948 36 1 -0.000000077 -0.000003854 -0.000001697 37 1 -0.000000503 -0.000002700 -0.000001063 38 1 -0.000000176 -0.000001638 -0.000000689 39 1 0.000001958 0.000001678 0.000000148 40 1 0.000001669 0.000000589 -0.000000274 41 1 0.000001062 0.000002398 0.000000738 42 1 0.000000354 0.000001880 0.000000744 43 1 -0.000000758 -0.000000381 0.000000069 44 1 -0.000002090 -0.000000994 0.000000177 45 1 -0.000001703 -0.000000675 0.000000249 46 1 0.000002633 -0.000000160 -0.000000901 47 1 0.000002663 -0.000001788 -0.000001635 48 1 0.000002327 -0.000000611 -0.000001010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003854 RMS 0.000001442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000023 Search for a local minimum. Step number 94 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 94 DE= -5.28D-11 DEPred=-6.42D-11 R= 8.21D-01 Trust test= 8.21D-01 RLast= 7.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00114 0.00276 0.00314 0.00349 0.00695 Eigenvalues --- 0.00855 0.01009 0.01308 0.01391 0.01639 Eigenvalues --- 0.01710 0.01819 0.01919 0.02100 0.02104 Eigenvalues --- 0.02152 0.02161 0.02194 0.02196 0.02199 Eigenvalues --- 0.02209 0.02213 0.02224 0.02234 0.02242 Eigenvalues --- 0.02266 0.02273 0.02291 0.02314 0.02459 Eigenvalues --- 0.02489 0.02687 0.03068 0.03717 0.04579 Eigenvalues --- 0.04769 0.05182 0.05387 0.05547 0.05595 Eigenvalues --- 0.05667 0.06013 0.06656 0.06885 0.07401 Eigenvalues --- 0.07916 0.08467 0.08705 0.09446 0.12506 Eigenvalues --- 0.14630 0.15523 0.15890 0.15962 0.15988 Eigenvalues --- 0.15998 0.16002 0.16004 0.16005 0.16011 Eigenvalues --- 0.16015 0.16101 0.16200 0.17066 0.17654 Eigenvalues --- 0.18847 0.19064 0.21837 0.21982 0.22075 Eigenvalues --- 0.22758 0.22967 0.23377 0.23703 0.24044 Eigenvalues --- 0.24588 0.24677 0.24894 0.24972 0.24990 Eigenvalues --- 0.25177 0.25744 0.25942 0.26072 0.27719 Eigenvalues --- 0.29338 0.29662 0.29873 0.30920 0.31757 Eigenvalues --- 0.33245 0.34231 0.34405 0.34517 0.34649 Eigenvalues --- 0.34772 0.34886 0.34964 0.35415 0.35486 Eigenvalues --- 0.35498 0.35528 0.35555 0.35590 0.35661 Eigenvalues --- 0.35717 0.35821 0.36122 0.36349 0.37995 Eigenvalues --- 0.38792 0.39378 0.40349 0.42346 0.42574 Eigenvalues --- 0.43226 0.43774 0.45679 0.45840 0.46423 Eigenvalues --- 0.46807 0.46967 0.47214 0.47430 0.47780 Eigenvalues --- 0.48048 0.49130 0.50473 0.52315 0.52520 Eigenvalues --- 0.53416 0.53941 0.54295 0.56538 0.60000 Eigenvalues --- 0.64978 0.67687 1.30428 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-1.01141953D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.90481 0.09519 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001467 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 -0.00000 -0.00000 0.00000 0.00000 3.27811 R2 3.24509 0.00000 0.00000 0.00000 0.00000 3.24509 R3 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 -0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 -0.00000 -0.00000 0.00000 0.00000 2.65472 R6 1.84069 -0.00000 -0.00000 0.00000 0.00000 1.84069 R7 2.54744 0.00000 0.00000 0.00000 0.00000 2.54744 R8 2.54279 -0.00000 -0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 0.00000 -0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R11 2.56916 -0.00000 -0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 -0.00000 -0.00000 0.00000 0.00000 2.49454 R13 2.45928 0.00000 0.00000 -0.00000 -0.00000 2.45928 R14 2.61010 0.00000 -0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 -0.00000 -0.00000 -0.00000 -0.00000 2.18792 R16 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R17 2.04379 -0.00000 -0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 -0.00000 -0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.94809 -0.00000 0.00000 -0.00000 -0.00000 2.94808 R22 2.87996 0.00000 0.00000 0.00000 0.00000 2.87996 R23 2.89993 -0.00000 -0.00000 0.00000 0.00000 2.89993 R24 2.84705 -0.00000 -0.00000 0.00000 0.00000 2.84705 R25 2.06562 0.00000 -0.00000 0.00000 0.00000 2.06562 R26 2.06343 0.00000 -0.00000 0.00000 0.00000 2.06343 R27 2.06373 0.00000 -0.00000 0.00000 0.00000 2.06373 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58320 -0.00000 -0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R31 2.78605 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00135 D116 3.13938 -0.00000 -0.00000 0.00000 0.00000 3.13938 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 3.14050 -0.00000 -0.00000 0.00000 0.00000 3.14050 D119 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D120 -0.00021 -0.00000 -0.00000 -0.00000 -0.00000 -0.00021 D121 3.13044 -0.00000 -0.00000 -0.00000 -0.00000 3.13044 D122 0.00140 0.00000 -0.00000 -0.00000 -0.00000 0.00140 D123 -0.01003 -0.00000 -0.00000 -0.00000 -0.00000 -0.01003 D124 -3.13907 0.00000 0.00000 -0.00000 -0.00000 -3.13907 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 0.000015 0.000004 NO Predicted change in Energy=-4.043110D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963054 7.943645 6.660937 2 9 0 -2.017626 10.800378 2.891130 3 9 0 2.343928 9.541030 -0.062675 4 8 0 1.107468 8.410672 4.434443 5 7 0 1.136148 11.165378 5.059629 6 7 0 2.178851 10.894591 5.869984 7 7 0 2.712409 12.542388 4.419272 8 7 0 -0.481840 7.355698 6.489845 9 7 0 3.710795 4.230020 12.044747 10 6 0 3.096927 11.744525 5.450731 11 6 0 1.473339 12.143694 4.199510 12 6 0 -0.086396 10.390976 5.135926 13 6 0 -0.045355 9.171868 4.179309 14 6 0 -1.329324 8.305116 4.363565 15 6 0 -1.300539 7.076320 3.444785 16 6 0 -1.461616 7.858343 5.796297 17 6 0 -2.194845 7.254265 8.033336 18 6 0 -0.875559 7.013303 7.768703 19 6 0 2.937361 4.702978 11.324601 20 6 0 0.107871 6.426483 8.697200 21 6 0 -0.142393 6.376792 10.074663 22 6 0 0.779889 5.809667 10.939793 23 6 0 1.975703 5.289840 10.430400 24 6 0 2.242074 5.342114 9.058067 25 6 0 1.310287 5.908315 8.200770 26 6 0 0.057528 9.665801 2.741239 27 6 0 1.171733 9.358329 1.961516 28 6 0 1.260269 9.850200 0.668264 29 6 0 0.278757 10.647975 0.102635 30 6 0 -0.837666 10.960975 0.871637 31 6 0 -0.925918 10.468053 2.162613 32 1 0 4.074877 11.795177 5.907731 33 1 0 0.791946 12.527175 3.452285 34 1 0 0.984173 7.984364 5.301528 35 1 0 -2.195668 8.924078 4.116271 36 1 0 -2.751498 7.048863 8.935538 37 1 0 -1.056078 6.799232 10.478827 38 1 0 0.585245 5.774270 12.005619 39 1 0 3.171137 4.938426 8.671761 40 1 0 1.505863 5.946588 7.135442 41 1 0 1.964091 8.743467 2.368312 42 1 0 0.391094 11.011746 -0.911545 43 1 0 -1.638644 11.581004 0.486650 44 1 0 -0.933316 11.037683 4.900444 45 1 0 -0.173308 10.049983 6.169142 46 1 0 -0.411215 6.478189 3.653659 47 1 0 -2.187150 6.460171 3.608854 48 1 0 -1.280116 7.382860 2.396574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823505 0.000000 3 F 8.713361 5.416095 0.000000 4 O 4.663104 4.225959 4.799022 0.000000 5 N 5.454100 3.844725 5.507743 2.824905 0.000000 6 N 5.981044 5.147123 6.087349 3.062433 1.348047 7 N 7.640968 5.267167 5.406642 4.432510 2.188793 8 N 2.555656 5.212985 7.462986 2.804202 4.379163 9 N 9.344340 12.640139 13.291532 9.064871 10.174471 10 C 7.254975 5.796691 5.984985 4.013149 2.081592 11 C 6.586396 3.962725 5.069320 3.758259 1.345587 12 C 4.073113 2.989376 5.801236 2.416402 1.449184 13 C 4.022434 2.863792 4.882559 1.404818 2.478910 14 C 2.842121 2.977945 5.883185 2.440107 3.839812 15 C 3.722881 3.832669 5.626652 2.925477 5.026486 16 C 1.734703 4.171895 7.186178 2.959714 4.269372 17 C 1.717227 6.248888 9.559035 5.019420 5.935929 18 C 2.539747 6.279886 8.836570 4.123387 5.350306 19 C 8.189419 11.526215 12.386645 8.035533 9.179153 20 C 3.984812 7.573582 9.562205 4.807005 6.061881 21 C 4.697306 8.642208 10.906870 6.124614 7.050942 22 C 6.072240 9.874931 11.722781 7.013710 7.961589 23 C 6.755949 10.156442 11.327526 6.815052 8.004498 24 C 6.293453 9.271936 10.041375 5.664034 7.149894 25 C 4.977459 7.949815 9.085678 4.526383 6.126483 26 C 5.239635 2.369810 3.620100 2.354710 2.964302 27 C 6.417348 3.621561 2.346225 2.649066 3.586781 28 C 7.575193 4.072907 1.343195 4.034810 4.585759 29 C 7.799620 3.615565 2.348954 4.945386 5.057135 30 C 6.865679 2.344451 3.607177 4.793869 4.634329 31 C 5.545942 1.353885 4.062410 3.678136 3.623683 32 H 8.058169 6.870815 6.612345 4.736135 3.122827 33 H 6.738265 3.345208 4.866277 4.243793 2.134601 34 H 4.174955 4.769775 5.748636 0.974052 3.193816 35 H 2.832924 2.247926 6.200980 3.357905 4.124845 36 H 2.453406 7.151734 10.636828 6.083256 6.861644 37 H 4.418429 8.631737 11.410555 6.619082 7.296354 38 H 6.772166 10.728961 12.764214 8.034055 8.809899 39 H 7.120608 9.731467 9.907503 5.854066 7.480883 40 H 4.917785 7.347682 8.089206 3.677747 5.628628 41 H 6.583548 4.512017 2.586519 2.261294 3.714072 42 H 8.832103 4.506323 2.587884 5.988185 6.019437 43 H 7.287405 2.556273 4.508229 5.759966 5.365105 44 H 4.097834 2.295514 6.132931 3.359039 2.079502 45 H 3.530044 3.835358 6.740256 2.708673 2.046900 46 H 4.207513 4.673685 5.548238 2.578859 5.132332 47 H 3.481082 4.402416 6.595642 3.916703 5.940373 48 H 4.618610 3.530997 4.882550 3.303008 5.218969 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470713 6.433682 0.000000 9 N 9.213634 11.324315 7.629219 0.000000 10 C 1.319479 1.359539 5.757529 10.016270 0.000000 11 C 2.201929 1.320056 5.656259 11.365747 2.088284 12 C 2.433889 3.602149 3.346997 10.005391 3.473434 13 C 3.282263 4.361566 2.971123 10.019763 4.255469 14 C 4.613239 5.856038 2.478042 10.050361 5.709918 15 C 5.706745 6.850641 3.165551 10.352500 6.719648 16 C 4.741016 6.423314 1.301393 8.886040 6.000178 17 C 6.087798 8.068882 2.308038 7.753326 7.405075 18 C 5.291404 7.393442 1.381205 6.860457 6.598341 19 C 8.286390 10.449428 6.488661 1.157800 9.171216 20 C 5.678565 7.904972 2.466499 5.386240 6.910542 21 C 6.593786 8.840131 3.731541 4.830830 7.790154 22 C 7.315499 9.569816 4.876906 3.508051 8.409579 23 C 7.228548 9.448591 5.082840 2.596128 8.229047 24 C 6.402958 8.578088 4.250881 3.509153 7.398278 25 C 5.572245 7.763801 2.869477 4.832730 6.694486 26 C 3.974793 4.258984 4.436163 11.377580 4.571694 27 C 4.318625 4.307260 5.220210 11.593875 4.644882 28 C 5.384463 4.840108 6.568736 12.923462 5.462030 29 C 6.077293 5.305169 7.225929 13.985102 6.143828 30 C 5.838430 5.262092 6.684975 13.814219 6.087945 31 C 4.854495 4.757394 5.348728 12.572539 5.350175 32 H 2.099379 2.151779 6.388388 9.748186 1.080648 33 H 3.230186 2.150226 6.131352 12.296051 3.149486 34 H 3.196846 4.953864 1.989098 8.185388 4.315647 35 H 5.108312 6.105178 3.321276 10.944461 6.143880 36 H 6.963878 8.968264 3.350659 7.705472 8.270260 37 H 6.962626 9.159888 4.068339 5.637024 8.184444 38 H 8.148821 10.386767 5.836381 3.486446 9.215154 39 H 6.656613 8.724353 4.893690 3.488568 7.530175 40 H 5.151411 7.234495 2.520585 5.648860 6.243862 41 H 4.115236 4.381578 4.989540 10.819223 4.448705 42 H 7.014195 6.012401 8.301161 14.995924 6.952485 43 H 6.635113 5.943184 7.431673 14.705206 6.862541 44 H 3.262832 3.973283 4.035721 10.906563 4.128596 45 H 2.517044 4.195413 2.730790 9.136791 3.752602 46 H 5.578992 6.864234 2.969673 9.615383 6.578056 47 H 6.621085 7.852122 3.465568 10.532029 7.696647 48 H 6.030032 6.830248 4.170474 11.310917 6.892786 11 12 13 14 15 11 C 0.000000 12 C 2.526196 0.000000 13 C 3.337452 1.550169 0.000000 14 C 4.755682 2.547984 1.560059 0.000000 15 C 5.826001 3.914211 2.550751 1.534577 0.000000 16 C 5.433960 2.956611 2.519086 1.506594 2.483368 17 C 7.215283 4.762300 4.811552 3.914158 4.678275 18 C 6.676628 4.354649 4.269940 3.670101 4.345209 19 C 10.405506 8.932868 8.939954 8.923902 9.256568 20 C 7.401366 5.332694 5.288852 4.937123 5.476657 21 C 8.389587 6.364584 6.525110 6.143604 6.766530 22 C 9.275354 7.444711 7.595365 7.343216 7.880847 23 C 9.276405 7.635791 7.630921 7.538009 7.919855 24 C 8.393928 6.804115 6.610721 6.600955 6.860504 25 C 7.410575 5.606982 5.353568 5.237971 5.549779 26 C 3.204844 2.506216 1.524008 2.531159 3.007446 27 C 3.585783 3.567370 2.536667 3.624139 3.676925 28 C 4.216066 4.697441 3.806866 4.769542 4.686280 29 C 4.522010 5.053058 4.347782 5.121566 5.140122 30 C 4.220699 4.367318 3.843092 4.414621 4.682508 31 C 3.565551 3.090522 2.553928 3.112109 3.645292 32 H 3.131690 4.459109 5.181265 6.615917 7.564973 33 H 1.081526 2.858229 3.533797 4.812068 5.838695 34 H 4.330561 2.639191 1.931183 2.516927 3.080900 35 H 4.882055 2.764148 2.165460 1.093078 2.160176 36 H 8.138582 5.719226 5.869589 4.950120 5.679297 37 H 8.625024 6.510568 6.806973 6.303870 7.043741 38 H 10.114031 8.304081 8.555259 8.274765 8.862246 39 H 8.648667 7.269385 6.960602 7.081617 7.203316 40 H 6.857469 5.126981 4.641921 4.613484 4.772121 41 H 3.893028 3.818176 2.738816 3.875534 3.820468 42 H 5.345599 6.097971 5.430693 6.173530 6.109567 43 H 4.877129 5.043948 4.688095 5.085036 5.399727 44 H 2.739810 1.091309 2.188555 2.812824 4.236294 45 H 3.312781 1.091497 2.178737 2.764244 4.187535 46 H 5.995619 4.196728 2.768767 2.164384 1.091919 47 H 6.786051 4.711300 3.502286 2.170087 1.092080 48 H 5.787713 4.240021 2.811286 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737537 6.609163 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715905 3.024820 2.502026 3.721409 1.400894 22 C 5.973021 4.402658 3.774264 2.455102 2.421011 23 C 6.315638 5.195994 4.264347 1.438328 2.790114 24 C 5.539663 4.938891 3.764966 2.455422 2.420930 25 C 4.155424 3.758400 2.487088 3.722705 1.400266 26 C 3.861098 6.236584 5.760363 10.324590 6.780058 27 C 4.887743 7.254511 6.588928 10.604579 7.422733 28 C 6.137823 8.539378 7.938890 11.952576 8.804185 29 C 6.574856 8.973962 8.562235 12.974733 9.576886 30 C 5.853880 8.177504 7.947016 12.754522 9.093684 31 C 4.505687 6.812047 6.585292 11.493608 7.752666 32 H 6.794397 8.027919 7.129961 8.996428 7.234718 33 H 5.689545 7.596744 7.198251 11.304611 8.074375 34 H 2.498512 4.254642 3.238597 7.131609 3.837380 35 H 2.120639 4.258130 4.328280 9.804371 5.703436 36 H 3.489110 1.079825 2.209506 6.601054 2.936010 37 H 4.817911 2.735739 2.724552 4.588809 2.160535 38 H 6.862119 5.069351 4.649797 2.672808 3.405716 39 H 6.185193 5.879155 4.636419 2.673509 3.405666 40 H 3.775453 4.026347 2.685158 4.598349 2.150295 41 H 4.926458 7.183799 6.342026 9.873598 6.990622 42 H 7.640132 10.040749 9.640469 14.000261 10.650485 43 H 6.487056 8.716794 8.629860 13.627482 9.850509 44 H 3.345124 5.071560 4.942254 9.817353 6.063216 45 H 2.569443 3.921463 3.503309 8.052669 4.427177 46 H 2.756640 4.792202 4.175589 8.556149 5.070447 47 H 2.695587 4.495185 4.396654 9.427677 5.582071 48 H 3.437607 5.711948 5.400001 10.231254 6.522197 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791004 2.428474 1.398923 0.000000 25 C 2.416862 2.791649 2.407601 1.387000 0.000000 26 C 8.039692 9.088887 9.052714 7.960454 6.744967 27 C 8.742977 9.662092 9.429792 8.224150 7.130924 28 C 10.124839 11.048122 10.798520 9.574736 8.501741 29 C 10.856413 11.878735 11.758060 10.592758 9.439715 30 C 10.305039 11.424545 11.465024 10.395866 9.157470 31 C 8.941636 10.082124 10.177897 9.157439 7.889940 32 H 8.031661 8.485572 8.196370 7.411195 6.896095 33 H 9.086038 10.059217 10.122964 9.227825 8.162481 34 H 5.161032 6.046576 5.877833 4.761868 3.580773 35 H 6.797576 8.069322 8.395013 7.546215 6.170063 36 H 2.925187 4.245391 5.260723 5.278614 4.282387 37 H 1.084724 2.136002 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156237 3.408798 3.875633 39 H 3.875114 3.408974 2.155311 1.084138 2.150646 40 H 3.397181 3.875420 3.392465 2.145666 1.083807 41 H 8.332243 9.136729 8.770687 7.509947 6.517907 42 H 11.935835 12.948629 12.801989 11.617401 10.484474 43 H 11.011475 12.183014 12.309363 11.289504 10.019144 44 H 7.008709 8.169514 8.490024 7.733591 6.498948 45 H 5.361565 6.453524 6.740588 6.028597 4.845821 46 H 6.427428 7.413056 7.282429 6.126845 4.895359 47 H 6.781937 7.935310 8.076665 7.110696 5.798474 48 H 7.826853 8.927774 8.917593 7.806789 6.524811 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540758 5.471663 6.257553 7.030344 7.084576 33 H 3.038489 3.522530 3.890539 3.874907 3.430505 34 H 3.200153 3.616440 5.002470 5.883954 5.639436 35 H 2.741853 4.021310 4.968899 5.020346 4.064575 36 H 7.287546 8.328407 9.606747 10.007808 9.164817 37 H 8.326319 9.168244 10.531905 11.147195 10.472149 38 H 10.062367 10.680518 12.066669 12.865767 12.364956 39 H 8.198398 8.280130 9.582949 10.695547 10.638775 40 H 5.936264 6.206539 7.557969 8.548052 8.358915 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874755 3.381178 2.166665 1.083613 44 H 2.743355 3.986071 4.912564 4.963865 4.030672 45 H 3.457080 4.471201 5.688121 6.112648 5.416165 46 H 3.348597 3.696522 4.803843 5.520231 5.293098 47 H 4.008416 4.732350 5.658981 5.992660 5.437895 48 H 2.668315 3.178571 3.940606 4.284065 3.914601 31 32 33 34 35 31 C 0.000000 32 H 6.387105 0.000000 33 H 2.975616 4.164453 0.000000 34 H 4.435081 4.943909 4.908542 0.000000 35 H 2.795157 7.125466 4.727475 3.521262 0.000000 36 H 7.803596 8.848418 8.522556 5.294944 5.201030 37 H 9.090467 8.495945 9.251854 5.689603 6.804098 38 H 11.009086 9.252734 10.899724 7.070255 8.938489 39 H 9.472678 7.447929 9.512759 5.041728 8.089531 40 H 7.147463 6.504852 7.574922 2.790686 5.628691 41 H 3.371744 5.127947 4.106746 3.184373 4.515703 42 H 3.388299 7.790157 4.636832 6.936790 6.027323 43 H 2.134360 7.878979 3.949430 6.557289 4.532514 44 H 2.796471 5.164341 2.700422 3.627725 2.583754 45 H 4.097985 4.600120 3.801251 2.521765 3.093846 46 H 4.290356 7.312744 6.170768 2.632706 3.062786 47 H 4.443583 8.541669 6.760774 3.904561 2.515627 48 H 3.114259 7.776420 5.645524 3.731965 2.484139 36 37 38 39 40 36 H 0.000000 37 H 2.306188 0.000000 38 H 4.709972 2.464870 0.000000 39 H 6.292943 4.959580 4.301172 0.000000 40 H 4.751893 4.297530 4.959421 2.479880 0.000000 41 H 8.260564 8.870283 10.178165 7.461151 5.545992 42 H 11.070021 12.230296 13.939942 11.681336 9.573533 43 H 9.652070 11.092715 13.090091 11.586798 9.265042 44 H 5.958058 7.006989 8.971792 8.262585 6.071578 45 H 4.827705 5.469922 7.274722 6.601245 4.537753 46 H 5.805243 6.863077 8.440596 6.354956 4.010062 47 H 5.388748 6.970711 8.869177 7.527282 5.132147 48 H 6.710781 8.106394 9.919722 8.072601 5.681674 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479965 5.961036 4.502695 0.000000 45 H 4.552117 7.167961 6.064813 1.778415 0.000000 46 H 3.525008 6.483667 6.129866 4.755633 4.375154 47 H 4.897467 6.913623 6.022619 4.918731 4.847411 48 H 3.518085 5.187042 4.626096 4.443800 4.750878 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361365 0.0722604 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9196988291 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000030 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 854. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2365 53. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1122. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2394 2197. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000006 -0.000003310 -0.000001450 2 9 -0.000001059 -0.000001464 -0.000000309 3 9 0.000001278 0.000003455 0.000001194 4 8 0.000000509 0.000001019 0.000000391 5 7 -0.000002202 0.000000741 0.000001161 6 7 -0.000002451 0.000001605 0.000001568 7 7 -0.000003305 0.000002554 0.000002083 8 7 0.000000725 -0.000001184 -0.000000776 9 7 0.000001271 0.000001157 0.000000193 10 6 -0.000003060 0.000002506 0.000002010 11 6 -0.000002579 0.000001467 0.000001382 12 6 -0.000001538 -0.000000109 0.000000420 13 6 0.000000067 -0.000000107 0.000000084 14 6 0.000000511 -0.000001255 -0.000000795 15 6 0.000002140 -0.000000943 -0.000001148 16 6 0.000000441 -0.000001704 -0.000000904 17 6 0.000000097 -0.000002967 -0.000001350 18 6 0.000000432 -0.000001763 -0.000001025 19 6 0.000001124 0.000000689 0.000000050 20 6 0.000000546 -0.000001111 -0.000000718 21 6 0.000000019 -0.000001751 -0.000000725 22 6 -0.000000053 -0.000001055 -0.000000482 23 6 0.000000973 0.000000049 -0.000000289 24 6 0.000001492 0.000000725 -0.000000357 25 6 0.000001347 0.000000117 -0.000000404 26 6 0.000000055 0.000000572 0.000000204 27 6 0.000000633 0.000001803 0.000000597 28 6 0.000000951 0.000002195 0.000000594 29 6 0.000000143 0.000001499 0.000000684 30 6 -0.000000349 0.000000245 0.000000174 31 6 -0.000000378 -0.000000248 -0.000000025 32 1 -0.000003225 0.000003304 0.000002503 33 1 -0.000002863 0.000000984 0.000001325 34 1 0.000000578 0.000000668 0.000000088 35 1 0.000000204 -0.000001991 -0.000000937 36 1 -0.000000097 -0.000003822 -0.000001699 37 1 -0.000000460 -0.000002758 -0.000001061 38 1 -0.000000199 -0.000001671 -0.000000653 39 1 0.000002009 0.000001671 0.000000130 40 1 0.000001696 0.000000593 -0.000000217 41 1 0.000001086 0.000002380 0.000000762 42 1 0.000000367 0.000001879 0.000000719 43 1 -0.000000753 -0.000000394 0.000000066 44 1 -0.000002065 -0.000001044 0.000000280 45 1 -0.000001723 -0.000000700 0.000000188 46 1 0.000002638 -0.000000181 -0.000000886 47 1 0.000002704 -0.000001748 -0.000001638 48 1 0.000002317 -0.000000597 -0.000001003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003822 RMS 0.000001444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000295 RMS 0.000000062 Search for a local minimum. Step number 95 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 95 DE= 1.23D-11 DEPred=-4.04D-12 R=-3.04D+00 Trust test=-3.04D+00 RLast= 6.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00122 0.00255 0.00296 0.00356 0.00644 Eigenvalues --- 0.00874 0.01030 0.01297 0.01413 0.01644 Eigenvalues --- 0.01698 0.01821 0.01922 0.02101 0.02111 Eigenvalues --- 0.02152 0.02161 0.02193 0.02198 0.02204 Eigenvalues --- 0.02212 0.02217 0.02225 0.02234 0.02241 Eigenvalues --- 0.02268 0.02275 0.02295 0.02316 0.02446 Eigenvalues --- 0.02489 0.02691 0.03078 0.03779 0.04583 Eigenvalues --- 0.04916 0.05236 0.05414 0.05557 0.05613 Eigenvalues --- 0.05667 0.06021 0.06640 0.06937 0.07420 Eigenvalues --- 0.07979 0.08406 0.08726 0.09523 0.12748 Eigenvalues --- 0.15174 0.15529 0.15948 0.15982 0.15988 Eigenvalues --- 0.16001 0.16004 0.16004 0.16010 0.16014 Eigenvalues --- 0.16031 0.16095 0.16270 0.17293 0.17820 Eigenvalues --- 0.18894 0.19954 0.21917 0.22027 0.22105 Eigenvalues --- 0.22914 0.22979 0.23435 0.23727 0.24110 Eigenvalues --- 0.24605 0.24670 0.24940 0.24972 0.24990 Eigenvalues --- 0.25147 0.25735 0.25907 0.26443 0.27901 Eigenvalues --- 0.29360 0.29601 0.29820 0.30968 0.31378 Eigenvalues --- 0.33121 0.33386 0.34327 0.34555 0.34646 Eigenvalues --- 0.34737 0.34908 0.34987 0.35443 0.35488 Eigenvalues --- 0.35497 0.35539 0.35556 0.35597 0.35655 Eigenvalues --- 0.35717 0.35823 0.36106 0.36150 0.37979 Eigenvalues --- 0.38783 0.39777 0.40513 0.42571 0.42651 Eigenvalues --- 0.43225 0.43841 0.45838 0.46120 0.46704 Eigenvalues --- 0.46946 0.47056 0.47223 0.47546 0.47774 Eigenvalues --- 0.48061 0.49422 0.50593 0.52110 0.52541 Eigenvalues --- 0.53450 0.54079 0.54310 0.56562 0.60031 Eigenvalues --- 0.64951 0.67909 1.30805 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-7.51872011D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.25742 0.74258 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001747 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 -0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 0.00000 -0.00000 0.00000 -0.00000 3.24509 R3 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R4 2.53827 -0.00000 -0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 -0.00000 -0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 -0.00000 -0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 -0.00000 -0.00000 0.00000 -0.00000 2.54744 R8 2.54279 0.00000 0.00000 0.00000 0.00000 2.54279 R9 2.73856 -0.00000 0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 -0.00000 -0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R12 2.49454 -0.00000 -0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 0.00000 0.00000 0.00000 0.00000 2.45928 R14 2.61010 -0.00000 0.00000 -0.00000 0.00000 2.61010 R15 2.18792 0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 -0.00000 -0.00000 0.00000 -0.00000 2.04213 R17 2.04379 0.00000 0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 0.00000 0.00000 -0.00000 0.00000 2.92940 R19 2.06227 -0.00000 -0.00000 0.00000 -0.00000 2.06227 R20 2.06263 -0.00000 -0.00000 0.00000 0.00000 2.06263 R21 2.94808 0.00000 0.00000 0.00000 0.00000 2.94809 R22 2.87996 0.00000 -0.00000 0.00000 0.00000 2.87996 R23 2.89993 0.00000 -0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 -0.00000 -0.00000 -0.00000 -0.00000 2.84705 R25 2.06562 -0.00000 -0.00000 -0.00000 -0.00000 2.06562 R26 2.06343 0.00000 -0.00000 0.00000 0.00000 2.06343 R27 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R28 2.06416 0.00000 -0.00000 0.00000 0.00000 2.06416 R29 2.58320 0.00000 0.00000 -0.00000 0.00000 2.58320 R30 2.04057 0.00000 -0.00000 0.00000 0.00000 2.04057 R31 2.78605 0.00000 0.00000 -0.00000 0.00000 2.78605 R32 2.71805 0.00000 -0.00000 -0.00000 -0.00000 2.71805 R33 2.64731 0.00000 0.00000 -0.00000 0.00000 2.64731 R34 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R35 2.61895 -0.00000 -0.00000 0.00000 -0.00000 2.61895 R36 2.04983 -0.00000 -0.00000 0.00000 -0.00000 2.04983 R37 2.64540 0.00000 0.00000 -0.00000 0.00000 2.64540 R38 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R39 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R40 2.62105 -0.00000 0.00000 -0.00000 -0.00000 2.62105 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63477 0.00000 -0.00000 -0.00000 -0.00000 2.63477 R44 2.63587 -0.00000 -0.00000 0.00000 -0.00000 2.63587 R45 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R46 2.04525 0.00000 0.00000 -0.00000 0.00000 2.04525 R47 2.61831 0.00000 0.00000 0.00000 0.00000 2.61831 R48 2.62919 -0.00000 -0.00000 0.00000 -0.00000 2.62919 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61669 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1.85871 A18 1.93203 -0.00000 0.00000 0.00000 0.00000 1.93203 A19 1.91832 0.00000 -0.00000 -0.00000 -0.00000 1.91832 A20 1.90455 -0.00000 -0.00000 -0.00000 -0.00000 1.90455 A21 1.91323 -0.00000 -0.00000 -0.00000 -0.00000 1.91323 A22 1.93146 0.00000 0.00000 -0.00000 0.00000 1.93146 A23 1.86668 0.00000 0.00000 0.00000 0.00000 1.86668 A24 1.92012 -0.00000 0.00000 0.00000 0.00000 1.92012 A25 1.90626 0.00000 0.00000 0.00000 0.00000 1.90626 A26 1.92525 -0.00000 -0.00000 -0.00000 -0.00000 1.92525 A27 1.93770 0.00000 -0.00000 -0.00000 -0.00000 1.93770 A28 1.92767 -0.00000 -0.00000 -0.00000 -0.00000 1.92767 A29 1.88702 -0.00000 0.00000 0.00000 0.00000 1.88702 A30 1.91087 -0.00000 0.00000 0.00000 0.00000 1.91087 A31 1.91011 -0.00000 0.00000 0.00000 0.00000 1.91011 A32 1.88964 0.00000 0.00000 0.00000 0.00000 1.88964 A33 1.91705 0.00000 0.00000 -0.00000 0.00000 1.91705 A34 1.92474 -0.00000 -0.00000 -0.00000 -0.00000 1.92474 A35 1.92856 -0.00000 -0.00000 0.00000 -0.00000 1.92856 A36 1.90015 0.00000 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2.08665 A55 2.10323 0.00000 -0.00000 0.00000 -0.00000 2.10323 A56 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A57 2.09026 0.00000 -0.00000 0.00000 -0.00000 2.09026 A58 2.09188 -0.00000 0.00000 -0.00000 -0.00000 2.09188 A59 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A60 2.08712 -0.00000 -0.00000 -0.00000 -0.00000 2.08711 A61 2.09303 0.00000 0.00000 -0.00000 0.00000 2.09303 A62 2.10304 0.00000 -0.00000 0.00000 0.00000 2.10304 A63 2.10460 0.00000 0.00000 -0.00000 0.00000 2.10460 A64 2.08331 0.00000 0.00000 -0.00000 -0.00000 2.08331 A65 2.09525 -0.00000 -0.00000 0.00000 0.00000 2.09525 A66 2.10619 0.00000 0.00000 0.00000 0.00000 2.10619 A67 2.12969 -0.00000 -0.00000 -0.00000 -0.00000 2.12969 A68 2.04686 -0.00000 -0.00000 0.00000 -0.00000 2.04686 A69 2.08798 0.00000 0.00000 -0.00000 0.00000 2.08798 A70 2.09456 -0.00000 -0.00000 -0.00000 -0.00000 2.09456 A71 2.10063 0.00000 -0.00000 0.00000 0.00000 2.10063 A72 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 A73 2.07361 0.00000 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D7 -2.99642 0.00000 0.00000 0.00000 0.00001 -2.99641 D8 0.00661 0.00000 -0.00000 0.00000 0.00000 0.00661 D9 3.08373 0.00000 0.00000 -0.00000 -0.00000 3.08373 D10 -0.00806 -0.00000 -0.00000 -0.00000 -0.00000 -0.00806 D11 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D12 -3.07813 -0.00000 -0.00000 0.00000 -0.00000 -3.07813 D13 0.07135 -0.00000 -0.00000 0.00000 0.00000 0.07135 D14 -1.57687 -0.00000 -0.00001 0.00000 -0.00000 -1.57687 D15 2.56816 -0.00000 -0.00001 0.00000 -0.00000 2.56815 D16 0.51503 -0.00000 -0.00001 0.00000 -0.00000 0.51503 D17 1.48622 -0.00000 -0.00000 0.00000 -0.00000 1.48622 D18 -0.65194 -0.00000 -0.00001 0.00000 -0.00000 -0.65194 D19 -2.70506 -0.00000 -0.00001 0.00000 -0.00000 -2.70507 D20 -0.00326 0.00000 0.00000 0.00000 0.00000 -0.00326 D21 3.13163 -0.00000 0.00000 -0.00000 -0.00000 3.13163 D22 -0.00135 -0.00000 -0.00000 -0.00000 -0.00000 -0.00135 D23 -3.13612 0.00000 -0.00000 -0.00000 -0.00000 -3.13612 D24 0.00557 0.00000 0.00000 0.00000 0.00000 0.00557 D25 3.13887 0.00000 -0.00000 -0.00000 -0.00000 3.13887 D26 -0.00653 0.00000 0.00000 -0.00000 0.00000 -0.00653 D27 -3.12782 0.00000 -0.00000 -0.00000 -0.00000 -3.12783 D28 0.01247 -0.00000 -0.00000 -0.00000 -0.00000 0.01247 D29 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14082 D30 0.94176 -0.00000 -0.00000 0.00000 -0.00000 0.94176 D31 3.06949 0.00000 -0.00000 0.00000 -0.00000 3.06949 D32 -1.09817 -0.00000 -0.00000 0.00000 -0.00000 -1.09817 D33 3.06347 -0.00000 0.00000 0.00000 0.00000 3.06347 D34 -1.09199 0.00000 0.00000 0.00000 0.00000 -1.09199 D35 1.02353 -0.00000 0.00000 0.00000 0.00000 1.02354 D36 -1.11453 -0.00000 -0.00000 0.00000 0.00000 -1.11453 D37 1.01319 0.00000 -0.00000 0.00000 0.00000 1.01320 D38 3.12872 -0.00000 -0.00000 0.00000 0.00000 3.12872 D39 -1.00647 -0.00000 0.00000 0.00000 0.00000 -1.00646 D40 1.11664 -0.00000 0.00000 0.00000 0.00000 1.11664 D41 -3.10193 -0.00000 0.00000 0.00000 0.00000 -3.10192 D42 -3.12332 -0.00000 0.00000 0.00000 0.00000 -3.12331 D43 -1.00021 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-0.00000 0.00000 -0.01173 D80 3.11100 0.00000 0.00000 -0.00000 0.00000 3.11100 D81 -3.13189 0.00000 0.00000 -0.00000 0.00000 -3.13189 D82 0.00216 0.00000 0.00000 -0.00000 0.00000 0.00216 D83 0.00832 0.00000 -0.00000 0.00000 -0.00000 0.00832 D84 -3.14082 -0.00000 -0.00000 0.00000 -0.00000 -3.14082 D85 0.00697 0.00000 -0.00000 0.00000 -0.00000 0.00697 D86 3.13916 0.00000 0.00000 -0.00000 0.00000 3.13916 D87 -3.11596 -0.00000 -0.00000 0.00000 -0.00000 -3.11596 D88 0.01623 -0.00000 -0.00000 0.00000 -0.00000 0.01623 D89 3.13914 0.00000 0.00000 -0.00000 0.00000 3.13914 D90 0.00129 0.00000 0.00000 -0.00000 -0.00000 0.00129 D91 0.00689 0.00000 -0.00000 0.00000 -0.00000 0.00689 D92 -3.13095 -0.00000 -0.00000 0.00000 -0.00000 -3.13095 D93 3.14069 -0.00000 -0.00000 0.00000 -0.00000 3.14069 D94 0.00238 -0.00000 -0.00000 0.00000 -0.00000 0.00238 D95 -0.00465 -0.00000 0.00000 -0.00000 0.00000 -0.00465 D96 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D97 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D98 -3.13421 0.00000 0.00000 -0.00000 0.00000 -3.13421 D99 3.13807 -0.00000 0.00000 -0.00000 -0.00000 3.13807 D100 0.00408 0.00000 0.00000 -0.00000 0.00000 0.00408 D101 -3.11013 -0.00000 -0.00000 -0.00000 -0.00000 -3.11013 D102 0.02546 -0.00000 -0.00000 -0.00000 -0.00000 0.02546 D103 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D104 3.13583 0.00000 0.00000 0.00000 0.00000 3.13583 D105 -0.02050 -0.00000 0.00000 0.00000 0.00000 -0.02050 D106 3.10838 0.00000 0.00000 0.00000 0.00000 3.10838 D107 -3.13041 -0.00000 -0.00000 0.00000 -0.00000 -3.13041 D108 -0.00154 -0.00000 -0.00000 -0.00000 -0.00000 -0.00154 D109 3.14065 -0.00000 -0.00000 0.00000 -0.00000 3.14065 D110 0.00121 -0.00000 -0.00000 0.00000 -0.00000 0.00121 D111 0.00507 -0.00000 -0.00000 0.00000 -0.00000 0.00507 D112 -3.13437 -0.00000 -0.00000 0.00000 -0.00000 -3.13437 D113 -3.14078 0.00000 -0.00000 -0.00000 -0.00000 -3.14079 D114 -0.00006 0.00000 -0.00000 -0.00000 -0.00000 -0.00006 D115 -0.00135 0.00000 0.00000 -0.00000 -0.00000 -0.00135 D116 3.13938 0.00000 -0.00000 -0.00000 -0.00000 3.13938 D117 0.00006 0.00000 -0.00000 0.00000 0.00000 0.00006 D118 3.14050 0.00000 -0.00000 0.00000 -0.00000 3.14050 D119 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D120 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D121 3.13044 0.00000 0.00000 -0.00000 0.00000 3.13044 D122 0.00140 -0.00000 0.00000 0.00000 0.00000 0.00140 D123 -0.01003 0.00000 0.00000 -0.00000 0.00000 -0.01003 D124 -3.13907 -0.00000 0.00000 0.00000 0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.686143D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963042 7.943680 6.660949 2 9 0 -2.017631 10.800366 2.891122 3 9 0 2.343936 9.541033 -0.062671 4 8 0 1.107473 8.410683 4.434449 5 7 0 1.136138 11.165390 5.059627 6 7 0 2.178838 10.894612 5.869988 7 7 0 2.712394 12.542405 4.419269 8 7 0 -0.481838 7.355692 6.489844 9 7 0 3.710785 4.229982 12.044735 10 6 0 3.096912 11.744548 5.450734 11 6 0 1.473327 12.143703 4.199504 12 6 0 -0.086403 10.390982 5.135923 13 6 0 -0.045354 9.171872 4.179310 14 6 0 -1.329319 8.305113 4.363565 15 6 0 -1.300523 7.076313 3.444791 16 6 0 -1.461612 7.858348 5.796299 17 6 0 -2.194835 7.254298 8.033348 18 6 0 -0.875554 7.013313 7.768707 19 6 0 2.937353 4.702947 11.324592 20 6 0 0.107873 6.426483 8.697201 21 6 0 -0.142385 6.376799 10.074665 22 6 0 0.779894 5.809664 10.939793 23 6 0 1.975698 5.289820 10.430395 24 6 0 2.242063 5.342086 9.058060 25 6 0 1.310279 5.908297 8.200766 26 6 0 0.057530 9.665801 2.741239 27 6 0 1.171738 9.358331 1.961518 28 6 0 1.260274 9.850199 0.668265 29 6 0 0.278758 10.647967 0.102632 30 6 0 -0.837668 10.960963 0.871630 31 6 0 -0.925919 10.468045 2.162608 32 1 0 4.074859 11.795207 5.907738 33 1 0 0.791936 12.527176 3.452274 34 1 0 0.984176 7.984371 5.301532 35 1 0 -2.195665 8.924069 4.116265 36 1 0 -2.751485 7.048911 8.935555 37 1 0 -1.056062 6.799252 10.478833 38 1 0 0.585255 5.774273 12.005620 39 1 0 3.171119 4.938385 8.671750 40 1 0 1.505850 5.946564 7.135437 41 1 0 1.964098 8.743475 2.368318 42 1 0 0.391096 11.011736 -0.911549 43 1 0 -1.638648 11.580986 0.486640 44 1 0 -0.933327 11.037683 4.900439 45 1 0 -0.173315 10.049991 6.169140 46 1 0 -0.411196 6.478187 3.653673 47 1 0 -2.187132 6.460160 3.608860 48 1 0 -1.280096 7.382848 2.396579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823490 0.000000 3 F 8.713359 5.416095 0.000000 4 O 4.663098 4.225958 4.799023 0.000000 5 N 5.454074 3.844726 5.507745 2.824904 0.000000 6 N 5.981017 5.147124 6.087354 3.062434 1.348047 7 N 7.640941 5.267169 5.406642 4.432508 2.188793 8 N 2.555657 5.212987 7.462986 2.804204 4.379173 9 N 9.344340 12.640148 13.291532 9.064875 10.174499 10 C 7.254947 5.796692 5.984988 4.013149 2.081592 11 C 6.586371 3.962727 5.069318 3.758256 1.345588 12 C 4.073088 2.989376 5.801237 2.416401 1.449184 13 C 4.022424 2.863791 4.882559 1.404818 2.478910 14 C 2.842122 2.977944 5.883185 2.440107 3.839812 15 C 3.722898 3.832671 5.626652 2.925476 5.026486 16 C 1.734703 4.171892 7.186178 2.959714 4.269369 17 C 1.717227 6.248879 9.559033 5.019415 5.935910 18 C 2.539747 6.279884 8.836569 4.123386 5.350304 19 C 8.189419 11.526223 12.386645 8.035536 9.179179 20 C 3.984812 7.573584 9.562205 4.807006 6.061890 21 C 4.697306 8.642210 10.906867 6.124611 7.050945 22 C 6.072240 9.874936 11.722779 7.013708 7.961599 23 C 6.755949 10.156448 11.327526 6.815054 8.004519 24 C 6.293453 9.271943 10.041377 5.664040 7.149923 25 C 4.977459 7.949821 9.085681 4.526390 6.126508 26 C 5.239627 2.369810 3.620101 2.354711 2.964302 27 C 6.417343 3.621561 2.346225 2.649067 3.586782 28 C 7.575189 4.072907 1.343195 4.034811 4.585761 29 C 7.799613 3.615565 2.348954 4.945387 5.057136 30 C 6.865670 2.344451 3.607177 4.793869 4.634330 31 C 5.545932 1.353885 4.062410 3.678136 3.623684 32 H 8.058142 6.870816 6.612351 4.736134 3.122827 33 H 6.738241 3.345210 4.866271 4.243790 2.134601 34 H 4.174949 4.769775 5.748636 0.974052 3.193821 35 H 2.832922 2.247924 6.200978 3.357905 4.124847 36 H 2.453406 7.151722 10.636826 6.083250 6.861620 37 H 4.418430 8.631737 11.410550 6.619076 7.296348 38 H 6.772167 10.728965 12.764211 8.034052 8.809905 39 H 7.120608 9.731476 9.907508 5.854076 7.480921 40 H 4.917785 7.347688 8.089212 3.677760 5.628660 41 H 6.583545 4.512016 2.586519 2.261295 3.714072 42 H 8.832097 4.506323 2.587884 5.988186 6.019439 43 H 7.287394 2.556273 4.508229 5.759966 5.365107 44 H 4.097804 2.295515 6.132934 3.359039 2.079503 45 H 3.530015 3.835358 6.740257 2.708672 2.046900 46 H 4.207529 4.673687 5.548242 2.578858 5.132331 47 H 3.481109 4.402416 6.595641 3.916702 5.940373 48 H 4.618625 3.531000 4.882549 3.303006 5.218969 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470724 6.433691 0.000000 9 N 9.213667 11.324350 7.629219 0.000000 10 C 1.319479 1.359539 5.757539 10.016307 0.000000 11 C 2.201929 1.320056 5.656268 11.365776 2.088283 12 C 2.433889 3.602149 3.347007 10.005411 3.473433 13 C 3.282264 4.361565 2.971127 10.019769 4.255469 14 C 4.613240 5.856038 2.478040 10.050359 5.709918 15 C 5.706746 6.850640 3.165540 10.352481 6.719647 16 C 4.741013 6.423311 1.301393 8.886039 6.000175 17 C 6.087777 8.068862 2.308039 7.753326 7.405054 18 C 5.291402 7.393440 1.381205 6.860457 6.598339 19 C 8.286421 10.449459 6.488661 1.157800 9.171250 20 C 5.678575 7.904982 2.466499 5.386240 6.910552 21 C 6.593787 8.840134 3.731542 4.830830 7.790155 22 C 7.315508 9.569826 4.876906 3.508051 8.409589 23 C 7.228574 9.448616 5.082839 2.596128 8.229074 24 C 6.402995 8.578122 4.250880 3.509153 7.398317 25 C 5.572276 7.763828 2.869476 4.832729 6.694517 26 C 3.974796 4.258984 4.436165 11.377586 4.571695 27 C 4.318628 4.307260 5.220212 11.593878 4.644884 28 C 5.384467 4.840109 6.568737 12.923465 5.462033 29 C 6.077297 5.305170 7.225929 13.985106 6.143832 30 C 5.838432 5.262095 6.684977 13.814225 6.087948 31 C 4.854497 4.757396 5.348730 12.572545 5.350178 32 H 2.099379 2.151779 6.388398 9.748227 1.080648 33 H 3.230186 2.150226 6.131360 12.296077 3.149486 34 H 3.196853 4.953867 1.989100 8.185391 4.315651 35 H 5.108314 6.105179 3.321277 10.944462 6.143882 36 H 6.963850 8.968238 3.350659 7.705472 8.270232 37 H 6.962615 9.159879 4.068340 5.637024 8.184432 38 H 8.148826 10.386772 5.836382 3.486446 9.215158 39 H 6.656661 8.724399 4.893689 3.488568 7.530227 40 H 5.151451 7.234530 2.520582 5.648859 6.243903 41 H 4.115240 4.381576 4.989541 10.819224 4.448707 42 H 7.014199 6.012404 8.301161 14.995927 6.952488 43 H 6.635115 5.943187 7.431674 14.705213 6.862544 44 H 3.262831 3.973285 4.035729 10.906583 4.128596 45 H 2.517042 4.195413 2.730803 9.136813 3.752601 46 H 5.578992 6.864233 2.969659 9.615357 6.578056 47 H 6.621085 7.852122 3.465555 10.532005 7.696647 48 H 6.030032 6.830248 4.170464 11.310897 6.892785 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337451 1.550170 0.000000 14 C 4.755682 2.547985 1.560060 0.000000 15 C 5.826000 3.914211 2.550751 1.534577 0.000000 16 C 5.433957 2.956608 2.519084 1.506594 2.483368 17 C 7.215265 4.762283 4.811545 3.914158 4.678282 18 C 6.676627 4.354648 4.269939 3.670100 4.345206 19 C 10.405532 8.932887 8.939960 8.923899 9.256550 20 C 7.401375 5.332701 5.288854 4.937122 5.476648 21 C 8.389590 6.364587 6.525110 6.143604 6.766523 22 C 9.275365 7.444719 7.595367 7.343215 7.880837 23 C 9.276427 7.635807 7.630927 7.538007 7.919839 24 C 8.393957 6.804136 6.610729 6.600952 6.860484 25 C 7.410598 5.607000 5.353575 5.237968 5.549761 26 C 3.204843 2.506216 1.524008 2.531159 3.007447 27 C 3.585781 3.567371 2.536667 3.624139 3.676925 28 C 4.216064 4.697442 3.806866 4.769542 4.686280 29 C 4.522010 5.053059 4.347782 5.121565 5.140124 30 C 4.220700 4.367319 3.843092 4.414620 4.682510 31 C 3.565551 3.090522 2.553927 3.112108 3.645293 32 H 3.131690 4.459109 5.181265 6.615917 7.564972 33 H 1.081526 2.858230 3.533795 4.812067 5.838694 34 H 4.330563 2.639194 1.931184 2.516926 3.080894 35 H 4.882057 2.764150 2.165461 1.093078 2.160176 36 H 8.138558 5.719205 5.869581 4.950120 5.679307 37 H 8.625018 6.510564 6.806970 6.303870 7.043740 38 H 10.114038 8.304087 8.555260 8.274765 8.862237 39 H 8.648705 7.269412 6.960613 7.081614 7.203292 40 H 6.857498 5.127004 4.641931 4.613481 4.772099 41 H 3.893025 3.818177 2.738816 3.875535 3.820468 42 H 5.345599 6.097972 5.430693 6.173529 6.109568 43 H 4.877130 5.043948 4.688095 5.085035 5.399729 44 H 2.739812 1.091309 2.188556 2.812825 4.236296 45 H 3.312782 1.091497 2.178737 2.764244 4.187534 46 H 5.995618 4.196728 2.768767 2.164384 1.091919 47 H 6.786050 4.711300 3.502286 2.170087 1.092080 48 H 5.787712 4.240022 2.811285 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737537 6.609163 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228441 0.000000 21 C 4.715906 3.024819 2.502026 3.721409 1.400894 22 C 5.973021 4.402658 3.774264 2.455102 2.421011 23 C 6.315638 5.195994 4.264347 1.438328 2.790114 24 C 5.539663 4.938891 3.764966 2.455422 2.420930 25 C 4.155423 3.758400 2.487088 3.722704 1.400266 26 C 3.861097 6.236578 5.760362 10.324594 6.780059 27 C 4.887742 7.254508 6.588927 10.604582 7.422733 28 C 6.137823 8.539375 7.938889 11.952578 8.804186 29 C 6.574854 8.973957 8.562234 12.974736 9.576886 30 C 5.853878 8.177497 7.947014 12.754527 9.093686 31 C 4.505684 6.812040 6.585290 11.493614 7.752667 32 H 6.794394 8.027897 7.129959 8.996465 7.234728 33 H 5.689542 7.596728 7.198250 11.304635 8.074383 34 H 2.498510 4.254636 3.238595 7.131612 3.837381 35 H 2.120639 4.258130 4.328280 9.804373 5.703437 36 H 3.489110 1.079825 2.209506 6.601055 2.936011 37 H 4.817912 2.735739 2.724553 4.588809 2.160536 38 H 6.862120 5.069351 4.649797 2.672808 3.405716 39 H 6.185192 5.879156 4.636419 2.673509 3.405666 40 H 3.775452 4.026348 2.685157 4.598349 2.150295 41 H 4.926459 7.183797 6.342025 9.873598 6.990622 42 H 7.640131 10.040744 9.640468 14.000264 10.650485 43 H 6.487053 8.716787 8.629858 13.627488 9.850511 44 H 3.345119 5.071541 4.942252 9.817372 6.063223 45 H 2.569439 3.921442 3.503308 8.052690 4.427185 46 H 2.756640 4.792209 4.175583 8.556125 5.070432 47 H 2.695589 4.495199 4.396651 9.427655 5.582060 48 H 3.437608 5.711956 5.399997 10.231235 6.522188 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428474 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039692 9.088888 9.052718 7.960460 6.744972 27 C 8.742975 9.662091 9.429794 8.224155 7.130929 28 C 10.124837 11.048121 10.798522 9.574740 8.501745 29 C 10.856412 11.878736 11.758063 10.592763 9.439718 30 C 10.305039 11.424547 11.465028 10.395872 9.157474 31 C 8.941636 10.082126 10.177902 9.157446 7.889945 32 H 8.031661 8.485582 8.196400 7.411238 6.896129 33 H 9.086042 10.059227 10.122983 9.227850 8.162501 34 H 5.161030 6.046575 5.877836 4.761874 3.580780 35 H 6.797579 8.069325 8.395015 7.546215 6.170063 36 H 2.925186 4.245390 5.260724 5.278615 4.282388 37 H 1.084724 2.136002 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875114 3.408974 2.155312 1.084138 2.150646 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332240 9.136727 8.770687 7.509951 6.517911 42 H 11.935834 12.948630 12.801991 11.617405 10.484477 43 H 11.011476 12.183017 12.309368 11.289510 10.019148 44 H 7.008713 8.169523 8.490040 7.733611 6.498964 45 H 5.361569 6.453534 6.740607 6.028621 4.845842 46 H 6.427417 7.413040 7.282407 6.126819 4.895335 47 H 6.781931 7.935299 8.076645 7.110670 5.798452 48 H 7.826847 8.927764 8.917576 7.806769 6.524794 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540760 5.471666 6.257558 7.030348 7.084580 33 H 3.038486 3.522525 3.890534 3.874904 3.430504 34 H 3.200153 3.616440 5.002471 5.883955 5.639437 35 H 2.741852 4.021308 4.968897 5.020343 4.064573 36 H 7.287540 8.328403 9.606743 10.007802 9.164809 37 H 8.326317 9.168240 10.531901 11.147192 10.472148 38 H 10.062367 10.680516 12.066667 12.865767 12.364958 39 H 8.198406 8.280137 9.582955 10.695554 10.638783 40 H 5.936272 6.206546 7.557975 8.548057 8.358920 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166665 1.083613 44 H 2.743357 3.986073 4.912566 4.963868 4.030674 45 H 3.457080 4.471202 5.688122 6.112648 5.416166 46 H 3.348600 3.696526 4.803847 5.520235 5.293101 47 H 4.008416 4.732350 5.658981 5.992660 5.437895 48 H 2.668315 3.178569 3.940606 4.284066 3.914603 31 32 33 34 35 31 C 0.000000 32 H 6.387108 0.000000 33 H 2.975616 4.164453 0.000000 34 H 4.435081 4.943914 4.908543 0.000000 35 H 2.795155 7.125468 4.727476 3.521261 0.000000 36 H 7.803587 8.848388 8.522534 5.294938 5.201030 37 H 9.090466 8.495930 9.251851 5.689598 6.804102 38 H 11.009088 9.252737 10.899731 7.070252 8.938492 39 H 9.472687 7.447988 9.512791 5.041738 8.089530 40 H 7.147469 6.504896 7.574946 2.790700 5.628689 41 H 3.371744 5.127951 4.106741 3.184373 4.515702 42 H 3.388299 7.790162 4.636829 6.936790 6.027321 43 H 2.134360 7.878982 3.949431 6.557289 4.532511 44 H 2.796473 5.164341 2.700426 3.627728 2.583756 45 H 4.097985 4.600118 3.801252 2.521768 3.093849 46 H 4.290359 7.312743 6.170767 2.632697 3.062786 47 H 4.443584 8.541668 6.760773 3.904555 2.515627 48 H 3.114261 7.776420 5.645522 3.731958 2.484139 36 37 38 39 40 36 H 0.000000 37 H 2.306186 0.000000 38 H 4.709972 2.464870 0.000000 39 H 6.292945 4.959580 4.301173 0.000000 40 H 4.751894 4.297531 4.959421 2.479880 0.000000 41 H 8.260562 8.870278 10.178161 7.461158 5.546001 42 H 11.070016 12.230294 13.939941 11.681342 9.573537 43 H 9.652061 11.092714 13.090094 11.586805 9.265046 44 H 5.958034 7.006985 8.971799 8.262609 6.071597 45 H 4.827680 5.469918 7.274729 6.601273 4.537778 46 H 5.805253 6.863071 8.440582 6.354925 4.010034 47 H 5.388767 6.970712 8.869168 7.527251 5.132118 48 H 6.710791 8.106393 9.919713 8.072577 5.681653 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529593 0.000000 44 H 4.479966 5.961038 4.502697 0.000000 45 H 4.552117 7.167962 6.064813 1.778415 0.000000 46 H 3.525010 6.483671 6.129869 4.755634 4.375152 47 H 4.897467 6.913623 6.022620 4.918732 4.847410 48 H 3.518082 5.187043 4.626099 4.443803 4.750878 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361368 0.0722603 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9196742333 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000023 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2371. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1282 695. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2371. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 1278 224. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000003 -0.000003388 -0.000001526 2 9 -0.000001024 -0.000001424 -0.000000325 3 9 0.000001344 0.000003430 0.000001124 4 8 0.000000541 0.000001012 0.000000247 5 7 -0.000002258 0.000000798 0.000001111 6 7 -0.000002376 0.000001591 0.000001367 7 7 -0.000003181 0.000002437 0.000002136 8 7 0.000000648 -0.000000988 -0.000000641 9 7 0.000001204 0.000001241 0.000000148 10 6 -0.000002959 0.000002589 0.000002086 11 6 -0.000002832 0.000001416 0.000001583 12 6 -0.000001571 -0.000000269 0.000000372 13 6 -0.000000078 0.000000040 0.000000008 14 6 0.000000641 -0.000001226 -0.000000757 15 6 0.000002169 -0.000000908 -0.000001079 16 6 0.000000514 -0.000001789 -0.000000921 17 6 0.000000091 -0.000003095 -0.000001420 18 6 0.000000460 -0.000001772 -0.000000961 19 6 0.000001152 0.000000652 0.000000048 20 6 0.000000597 -0.000001143 -0.000000694 21 6 0.000000057 -0.000001763 -0.000000851 22 6 0.000000186 -0.000001151 -0.000000588 23 6 0.000000911 0.000000088 -0.000000280 24 6 0.000001455 0.000000726 -0.000000134 25 6 0.000001212 0.000000142 -0.000000352 26 6 0.000000073 0.000000514 0.000000242 27 6 0.000000690 0.000001767 0.000000568 28 6 0.000000751 0.000002235 0.000000764 29 6 0.000000274 0.000001479 0.000000594 30 6 -0.000000325 0.000000240 0.000000208 31 6 -0.000000446 -0.000000191 0.000000045 32 1 -0.000003195 0.000003305 0.000002473 33 1 -0.000002873 0.000001005 0.000001314 34 1 0.000000553 0.000000630 0.000000141 35 1 0.000000186 -0.000001930 -0.000000936 36 1 -0.000000093 -0.000003838 -0.000001711 37 1 -0.000000494 -0.000002739 -0.000001069 38 1 -0.000000182 -0.000001662 -0.000000672 39 1 0.000001978 0.000001694 0.000000146 40 1 0.000001683 0.000000600 -0.000000249 41 1 0.000001081 0.000002374 0.000000740 42 1 0.000000348 0.000001881 0.000000744 43 1 -0.000000745 -0.000000380 0.000000062 44 1 -0.000002083 -0.000000996 0.000000190 45 1 -0.000001687 -0.000000675 0.000000233 46 1 0.000002627 -0.000000171 -0.000000894 47 1 0.000002657 -0.000001787 -0.000001636 48 1 0.000002315 -0.000000599 -0.000000998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003838 RMS 0.000001443 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 0.000000031 Search for a local minimum. Step number 96 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 96 DE= 1.14D-11 DEPred=-1.69D-11 R=-6.74D-01 Trust test=-6.74D-01 RLast= 6.20D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00148 0.00249 0.00290 0.00343 0.00678 Eigenvalues --- 0.00859 0.01004 0.01305 0.01450 0.01651 Eigenvalues --- 0.01717 0.01823 0.01922 0.02099 0.02102 Eigenvalues --- 0.02151 0.02161 0.02194 0.02198 0.02206 Eigenvalues --- 0.02211 0.02213 0.02225 0.02234 0.02243 Eigenvalues --- 0.02267 0.02273 0.02290 0.02317 0.02458 Eigenvalues --- 0.02489 0.02698 0.03068 0.03792 0.04585 Eigenvalues --- 0.04848 0.05170 0.05419 0.05565 0.05582 Eigenvalues --- 0.05668 0.06026 0.06621 0.06892 0.07413 Eigenvalues --- 0.07950 0.08416 0.08702 0.09493 0.12650 Eigenvalues --- 0.14901 0.15533 0.15942 0.15970 0.15988 Eigenvalues --- 0.16001 0.16004 0.16004 0.16009 0.16014 Eigenvalues --- 0.16024 0.16099 0.16245 0.17186 0.17620 Eigenvalues --- 0.18898 0.19724 0.21970 0.21974 0.22079 Eigenvalues --- 0.22798 0.22972 0.23374 0.23724 0.24225 Eigenvalues --- 0.24611 0.24693 0.24925 0.24978 0.24989 Eigenvalues --- 0.25157 0.25783 0.25980 0.26214 0.27842 Eigenvalues --- 0.29354 0.29636 0.29749 0.30946 0.31581 Eigenvalues --- 0.33306 0.34136 0.34342 0.34560 0.34647 Eigenvalues --- 0.34716 0.34925 0.35010 0.35444 0.35485 Eigenvalues --- 0.35502 0.35535 0.35553 0.35593 0.35677 Eigenvalues --- 0.35722 0.35822 0.36121 0.36299 0.37917 Eigenvalues --- 0.38650 0.39501 0.40433 0.42477 0.42579 Eigenvalues --- 0.43219 0.43776 0.45839 0.46157 0.46724 Eigenvalues --- 0.46951 0.47040 0.47408 0.47540 0.47807 Eigenvalues --- 0.48064 0.49459 0.50483 0.52343 0.52504 Eigenvalues --- 0.53360 0.53952 0.54281 0.56557 0.59957 Eigenvalues --- 0.64917 0.67562 1.30824 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-2.26740846D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.63715 0.36285 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002406 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 0.00000 0.00000 3.27811 R2 3.24509 -0.00000 0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 -0.00000 -0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 -0.00000 0.00000 -0.00000 0.00000 2.53827 R5 2.65472 0.00000 0.00000 -0.00000 0.00000 2.65472 R6 1.84069 0.00000 0.00000 0.00000 0.00000 1.84069 R7 2.54744 -0.00000 0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 -0.00000 -0.00000 0.00000 -0.00000 2.54279 R9 2.73856 -0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 0.00000 0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 -0.00000 -0.00000 0.00000 0.00000 2.56916 R12 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 -0.00000 -0.00000 -0.00000 -0.00000 2.45928 R14 2.61010 -0.00000 -0.00000 0.00000 0.00000 2.61010 R15 2.18792 -0.00000 -0.00000 0.00000 0.00000 2.18792 R16 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 R17 2.04379 0.00000 0.00000 0.00000 0.00000 2.04379 R18 2.92940 -0.00000 -0.00000 0.00000 0.00000 2.92940 R19 2.06227 0.00000 0.00000 -0.00000 -0.00000 2.06227 R20 2.06263 0.00000 -0.00000 -0.00000 -0.00000 2.06263 R21 2.94809 0.00000 -0.00000 0.00000 0.00000 2.94809 R22 2.87996 -0.00000 -0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 -0.00000 0.00000 -0.00000 0.00000 2.89993 R24 2.84705 0.00000 0.00000 0.00000 0.00000 2.84705 R25 2.06562 0.00000 0.00000 -0.00000 0.00000 2.06562 R26 2.06343 0.00000 -0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R28 2.06416 0.00000 -0.00000 -0.00000 -0.00000 2.06416 R29 2.58320 0.00000 -0.00000 0.00000 0.00000 2.58320 R30 2.04057 -0.00000 -0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 -0.00000 -0.00000 0.00000 0.00000 2.78605 R32 2.71805 0.00000 0.00000 0.00000 0.00000 2.71805 R33 2.64731 -0.00000 -0.00000 0.00000 0.00000 2.64731 R34 2.64612 -0.00000 -0.00000 -0.00000 -0.00000 2.64612 R35 2.61895 0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R37 2.64540 0.00000 -0.00000 0.00000 0.00000 2.64540 R38 2.04852 0.00000 -0.00000 0.00000 0.00000 2.04852 R39 2.64358 0.00000 -0.00000 -0.00000 -0.00000 2.64358 R40 2.62105 0.00000 0.00000 0.00000 0.00000 2.62105 R41 2.04872 0.00000 -0.00000 0.00000 -0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63477 0.00000 0.00000 0.00000 0.00000 2.63477 R44 2.63587 0.00000 0.00000 -0.00000 0.00000 2.63587 R45 2.62003 -0.00000 -0.00000 -0.00000 -0.00000 2.62003 R46 2.04525 0.00000 -0.00000 0.00000 0.00000 2.04525 R47 2.61831 -0.00000 -0.00000 0.00000 -0.00000 2.61831 R48 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R49 2.04712 -0.00000 -0.00000 0.00000 0.00000 2.04712 R50 2.61669 0.00000 0.00000 0.00000 0.00000 2.61670 R51 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 A1 1.56221 -0.00000 -0.00000 -0.00000 -0.00000 1.56220 A2 1.87019 -0.00000 -0.00000 -0.00000 -0.00000 1.87019 A3 1.91396 -0.00000 -0.00000 0.00000 0.00000 1.91396 A4 2.11010 0.00000 0.00000 -0.00000 -0.00000 2.11010 A5 2.25696 0.00000 -0.00000 0.00000 0.00000 2.25696 A6 1.79034 0.00000 0.00000 -0.00000 0.00000 1.79034 A7 1.78701 -0.00000 0.00000 -0.00000 -0.00000 1.78701 A8 1.95473 -0.00000 0.00000 0.00000 0.00000 1.95474 A9 2.00678 -0.00000 -0.00000 0.00000 0.00000 2.00678 A10 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A11 2.15231 -0.00000 -0.00000 -0.00000 -0.00000 2.15231 A12 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.14307 -0.00000 0.00000 -0.00000 -0.00000 2.14307 A14 2.21343 0.00000 -0.00000 0.00000 0.00000 2.21343 A15 1.94488 -0.00000 0.00000 -0.00000 -0.00000 1.94488 A16 1.90357 0.00000 -0.00000 0.00000 0.00000 1.90357 A17 1.85871 0.00000 0.00000 -0.00000 -0.00000 1.85871 A18 1.93203 0.00000 -0.00000 0.00000 0.00000 1.93203 A19 1.91832 0.00000 0.00000 -0.00000 0.00000 1.91832 A20 1.90455 -0.00000 0.00000 0.00000 0.00000 1.90455 A21 1.91323 -0.00000 0.00000 -0.00000 -0.00000 1.91323 A22 1.93146 -0.00000 -0.00000 0.00000 0.00000 1.93146 A23 1.86668 0.00000 -0.00000 -0.00000 -0.00000 1.86668 A24 1.92012 0.00000 -0.00000 0.00000 0.00000 1.92012 A25 1.90626 -0.00000 -0.00000 -0.00000 -0.00000 1.90626 A26 1.92525 -0.00000 0.00000 0.00000 0.00000 1.92525 A27 1.93770 -0.00000 0.00000 0.00000 0.00000 1.93770 A28 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A29 1.88702 0.00000 -0.00000 -0.00000 -0.00000 1.88702 A30 1.91087 -0.00000 -0.00000 0.00000 -0.00000 1.91087 A31 1.91011 0.00000 -0.00000 -0.00000 -0.00000 1.91011 A32 1.88964 -0.00000 -0.00000 -0.00000 -0.00000 1.88964 A33 1.91705 0.00000 -0.00000 0.00000 0.00000 1.91705 A34 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A35 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A36 1.90015 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-8.596658D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963050 7.943667 6.660947 2 9 0 -2.017630 10.800374 2.891125 3 9 0 2.343927 9.541023 -0.062675 4 8 0 1.107467 8.410677 4.434446 5 7 0 1.136149 11.165381 5.059625 6 7 0 2.178844 10.894603 5.869992 7 7 0 2.712418 12.542382 4.419265 8 7 0 -0.481840 7.355700 6.489847 9 7 0 3.710794 4.230004 12.044740 10 6 0 3.096925 11.744530 5.450737 11 6 0 1.473348 12.143687 4.199497 12 6 0 -0.086398 10.390983 5.135923 13 6 0 -0.045356 9.171872 4.179309 14 6 0 -1.329325 8.305119 4.363568 15 6 0 -1.300539 7.076321 3.444791 16 6 0 -1.461615 7.858351 5.796301 17 6 0 -2.194841 7.254285 8.033345 18 6 0 -0.875558 7.013311 7.768707 19 6 0 2.937360 4.702964 11.324596 20 6 0 0.107872 6.426485 8.697202 21 6 0 -0.142403 6.376764 10.074662 22 6 0 0.779878 5.809635 10.939790 23 6 0 1.975703 5.289832 10.430397 24 6 0 2.242085 5.342134 9.058067 25 6 0 1.310298 5.908340 8.200772 26 6 0 0.057527 9.665800 2.741238 27 6 0 1.171732 9.358326 1.961516 28 6 0 1.260268 9.850194 0.668262 29 6 0 0.278755 10.647966 0.102631 30 6 0 -0.837669 10.960967 0.871631 31 6 0 -0.925920 10.468048 2.162610 32 1 0 4.074871 11.795186 5.907745 33 1 0 0.791962 12.527160 3.452262 34 1 0 0.984172 7.984369 5.301531 35 1 0 -2.195669 8.924080 4.116273 36 1 0 -2.751493 7.048891 8.935549 37 1 0 -1.056098 6.799183 10.478826 38 1 0 0.585224 5.774215 12.005613 39 1 0 3.171156 4.938465 8.671761 40 1 0 1.505883 5.946635 7.135447 41 1 0 1.964090 8.743467 2.368314 42 1 0 0.391092 11.011734 -0.911550 43 1 0 -1.638647 11.580993 0.486642 44 1 0 -0.933317 11.037690 4.900439 45 1 0 -0.173310 10.049992 6.169140 46 1 0 -0.411215 6.478190 3.653667 47 1 0 -2.187151 6.460173 3.608861 48 1 0 -1.280116 7.382859 2.396579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823500 0.000000 3 F 8.713360 5.416095 0.000000 4 O 4.663101 4.225958 4.799022 0.000000 5 N 5.454091 3.844730 5.507743 2.824901 0.000000 6 N 5.981029 5.147128 6.087362 3.062438 1.348047 7 N 7.640958 5.267177 5.406637 4.432502 2.188793 8 N 2.555656 5.212987 7.462985 2.804202 4.379166 9 N 9.344341 12.640145 13.291529 9.064873 10.174482 10 C 7.254961 5.796698 5.984995 4.013149 2.081591 11 C 6.586390 3.962733 5.069308 3.758249 1.345588 12 C 4.073105 2.989377 5.801235 2.416401 1.449184 13 C 4.022430 2.863792 4.882559 1.404818 2.478910 14 C 2.842121 2.977944 5.883186 2.440107 3.839812 15 C 3.722888 3.832667 5.626652 2.925478 5.026486 16 C 1.734703 4.171894 7.186177 2.959713 4.269370 17 C 1.717227 6.248886 9.559034 5.019418 5.935923 18 C 2.539747 6.279887 8.836569 4.123387 5.350306 19 C 8.189420 11.526220 12.386642 8.035534 9.179164 20 C 3.984813 7.573585 9.562203 4.807005 6.061885 21 C 4.697305 8.642222 10.906877 6.124623 7.050967 22 C 6.072240 9.874945 11.722787 7.013718 7.961613 23 C 6.755951 10.156447 11.327523 6.815053 8.004507 24 C 6.293455 9.271932 10.041363 5.664025 7.149883 25 C 4.977461 7.949809 9.085667 4.526372 6.126468 26 C 5.239632 2.369810 3.620101 2.354710 2.964303 27 C 6.417346 3.621561 2.346224 2.649066 3.586781 28 C 7.575192 4.072908 1.343195 4.034810 4.585760 29 C 7.799618 3.615565 2.348954 4.945386 5.057137 30 C 6.865677 2.344451 3.607177 4.793869 4.634332 31 C 5.545939 1.353885 4.062410 3.678136 3.623687 32 H 8.058153 6.870823 6.612362 4.736137 3.122826 33 H 6.738262 3.345216 4.866250 4.243778 2.134601 34 H 4.174952 4.769775 5.748636 0.974052 3.193815 35 H 2.832922 2.247925 6.200981 3.357905 4.124847 36 H 2.453405 7.151730 10.636826 6.083253 6.861635 37 H 4.418428 8.631760 11.410570 6.619098 7.296394 38 H 6.772165 10.728980 12.764226 8.034068 8.809934 39 H 7.120610 9.731456 9.907483 5.854051 7.480860 40 H 4.917789 7.347666 8.089184 3.677723 5.628592 41 H 6.583547 4.512016 2.586519 2.261295 3.714070 42 H 8.832101 4.506323 2.587885 5.988185 6.019439 43 H 7.287402 2.556273 4.508229 5.759966 5.365110 44 H 4.097826 2.295517 6.132931 3.359039 2.079503 45 H 3.530032 3.835358 6.740256 2.708672 2.046899 46 H 4.207519 4.673683 5.548239 2.578861 5.132331 47 H 3.481092 4.402412 6.595642 3.916704 5.940373 48 H 4.618615 3.530993 4.882550 3.303009 5.218968 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470715 6.433682 0.000000 9 N 9.213645 11.324321 7.629220 0.000000 10 C 1.319479 1.359539 5.757529 10.016278 0.000000 11 C 2.201929 1.320056 5.656261 11.365755 2.088283 12 C 2.433888 3.602150 3.347003 10.005403 3.473433 13 C 3.282268 4.361563 2.971125 10.019767 4.255471 14 C 4.613241 5.856038 2.478041 10.050361 5.709919 15 C 5.706750 6.850638 3.165547 10.352493 6.719650 16 C 4.741013 6.423311 1.301393 8.886040 6.000174 17 C 6.087785 8.068874 2.308038 7.753328 7.405062 18 C 5.291400 7.393440 1.381205 6.860458 6.598336 19 C 8.286400 10.449433 6.488662 1.157800 9.171223 20 C 5.678566 7.904973 2.466499 5.386241 6.910541 21 C 6.593807 8.840156 3.731545 4.830830 7.790176 22 C 7.315521 9.569840 4.876909 3.508051 8.409601 23 C 7.228556 9.448595 5.082840 2.596128 8.229052 24 C 6.402946 8.578069 4.250878 3.509154 7.398260 25 C 5.572227 7.763778 2.869473 4.832730 6.694464 26 C 3.974802 4.258984 4.436164 11.377583 4.571700 27 C 4.318635 4.307256 5.220210 11.593875 4.644890 28 C 5.384475 4.840107 6.568736 12.923461 5.462040 29 C 6.077304 5.305172 7.225929 13.985102 6.143840 30 C 5.838439 5.262100 6.684976 13.814222 6.087956 31 C 4.854503 4.757400 5.348729 12.572542 5.350184 32 H 2.099379 2.151779 6.388387 9.748192 1.080648 33 H 3.230186 2.150227 6.131353 12.296058 3.149486 34 H 3.196850 4.953858 1.989098 8.185389 4.315646 35 H 5.108313 6.105181 3.321277 10.944462 6.143882 36 H 6.963861 8.968254 3.350659 7.705476 8.270244 37 H 6.962662 9.159930 4.068346 5.637023 8.184481 38 H 8.148855 10.386805 5.836386 3.486446 9.215189 39 H 6.656588 8.724317 4.893685 3.488569 7.530141 40 H 5.151372 7.234448 2.520577 5.648859 6.243817 41 H 4.115247 4.381569 4.989540 10.819221 4.448711 42 H 7.014207 6.012406 8.301161 14.995924 6.952497 43 H 6.635121 5.943194 7.431674 14.705210 6.862552 44 H 3.262829 3.973287 4.035728 10.906576 4.128595 45 H 2.517039 4.195413 2.730798 9.136805 3.752598 46 H 5.578998 6.864230 2.969669 9.615374 6.578059 47 H 6.621087 7.852120 3.465564 10.532021 7.696649 48 H 6.030038 6.830246 4.170470 11.310910 6.892789 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337448 1.550170 0.000000 14 C 4.755681 2.547985 1.560060 0.000000 15 C 5.825996 3.914212 2.550752 1.534577 0.000000 16 C 5.433958 2.956611 2.519085 1.506594 2.483368 17 C 7.215279 4.762296 4.811550 3.914158 4.678277 18 C 6.676629 4.354652 4.269941 3.670101 4.345208 19 C 10.405513 8.932880 8.939958 8.923902 9.256562 20 C 7.401370 5.332700 5.288854 4.937123 5.476653 21 C 8.389613 6.364608 6.525122 6.143608 6.766524 22 C 9.275380 7.444734 7.595377 7.343219 7.880840 23 C 9.276411 7.635801 7.630925 7.538009 7.919849 24 C 8.393913 6.804110 6.610715 6.600952 6.860500 25 C 7.410556 5.606973 5.353560 5.237967 5.549776 26 C 3.204839 2.506216 1.524007 2.531159 3.007446 27 C 3.585773 3.567370 2.536667 3.624139 3.676925 28 C 4.216057 4.697441 3.806866 4.769542 4.686279 29 C 4.522007 5.053058 4.347782 5.121566 5.140121 30 C 4.220701 4.367318 3.843092 4.414620 4.682507 31 C 3.565553 3.090522 2.553927 3.112108 3.645290 32 H 3.131690 4.459109 5.181268 6.615919 7.564976 33 H 1.081526 2.858230 3.533788 4.812064 5.838686 34 H 4.330554 2.639192 1.931184 2.516927 3.080899 35 H 4.882058 2.764149 2.165461 1.093078 2.160176 36 H 8.138576 5.719220 5.869586 4.950119 5.679300 37 H 8.625067 6.510604 6.806993 6.303878 7.043736 38 H 10.114069 8.304112 8.555275 8.274770 8.862238 39 H 8.648637 7.269371 6.960590 7.081611 7.203313 40 H 6.857427 5.126956 4.641901 4.613476 4.772121 41 H 3.893014 3.818176 2.738815 3.875535 3.820469 42 H 5.345596 6.097971 5.430693 6.173530 6.109566 43 H 4.877134 5.043948 4.688095 5.085036 5.399725 44 H 2.739815 1.091309 2.188557 2.812827 4.236296 45 H 3.312783 1.091497 2.178737 2.764244 4.187535 46 H 5.995613 4.196730 2.768768 2.164384 1.091919 47 H 6.786048 4.711300 3.502286 2.170087 1.092080 48 H 5.787708 4.240021 2.811285 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737538 6.609164 5.702665 0.000000 20 C 3.595658 2.535438 1.474314 4.228442 0.000000 21 C 4.715908 3.024817 2.502026 3.721409 1.400894 22 C 5.973023 4.402657 3.774264 2.455102 2.421011 23 C 6.315639 5.195995 4.264348 1.438329 2.790114 24 C 5.539662 4.938895 3.764967 2.455422 2.420930 25 C 4.155422 3.758404 2.487088 3.722705 1.400266 26 C 3.861098 6.236582 5.760363 10.324592 6.780059 27 C 4.887742 7.254509 6.588927 10.604579 7.422733 28 C 6.137823 8.539377 7.938890 11.952575 8.804185 29 C 6.574855 8.973960 8.562235 12.974733 9.576886 30 C 5.853880 8.177502 7.947017 12.754525 9.093686 31 C 4.505686 6.812046 6.585292 11.493612 7.752668 32 H 6.794392 8.027904 7.129954 8.996433 7.234715 33 H 5.689543 7.596744 7.198253 11.304618 8.074379 34 H 2.498510 4.254639 3.238596 7.131611 3.837380 35 H 2.120639 4.258130 4.328280 9.804373 5.703437 36 H 3.489110 1.079825 2.209507 6.601058 2.936012 37 H 4.817917 2.735733 2.724553 4.588809 2.160536 38 H 6.862123 5.069348 4.649797 2.672808 3.405717 39 H 6.185190 5.879160 4.636419 2.673509 3.405666 40 H 3.775449 4.026354 2.685159 4.598349 2.150295 41 H 4.926458 7.183797 6.342025 9.873596 6.990620 42 H 7.640132 10.040747 9.640469 14.000261 10.650485 43 H 6.487055 8.716793 8.629861 13.627486 9.850512 44 H 3.345125 5.071557 4.942259 9.817366 6.063225 45 H 2.569442 3.921457 3.503313 8.052683 4.427185 46 H 2.756641 4.792204 4.175587 8.556140 5.070441 47 H 2.695588 4.495189 4.396653 9.427669 5.582067 48 H 3.437607 5.711950 5.399999 10.231247 6.522193 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791004 2.428474 1.398923 0.000000 25 C 2.416862 2.791649 2.407601 1.387000 0.000000 26 C 8.039703 9.088897 9.052716 7.960446 6.744958 27 C 8.742986 9.662100 9.429792 8.224141 7.130914 28 C 10.124848 11.048130 10.798520 9.574726 8.501730 29 C 10.856423 11.878745 11.758060 10.592749 9.439705 30 C 10.305051 11.424556 11.465027 10.395859 9.157462 31 C 8.941648 10.082136 10.177900 9.157433 7.889932 32 H 8.031680 8.485592 8.196373 7.411174 6.896070 33 H 9.086065 10.059242 10.122970 9.227810 8.162462 34 H 5.161041 6.046583 5.877834 4.761860 3.580762 35 H 6.797582 8.069327 8.395015 7.546212 6.170059 36 H 2.925181 4.245388 5.260726 5.278622 4.282395 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408798 3.875633 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397181 3.875420 3.392465 2.145666 1.083807 41 H 8.332250 9.136735 8.770685 7.509936 6.517895 42 H 11.935845 12.948639 12.801989 11.617392 10.484464 43 H 11.011488 12.183027 12.309367 11.289498 10.019136 44 H 7.008734 8.169538 8.490036 7.733589 6.498941 45 H 5.361591 6.453549 6.740601 6.028595 4.845813 46 H 6.427419 7.413046 7.282420 6.126839 4.895356 47 H 6.781926 7.935299 8.076658 7.110695 5.798475 48 H 7.826849 8.927769 8.917587 7.806784 6.524807 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540767 5.471675 6.257568 7.030360 7.084589 33 H 3.038475 3.522507 3.890516 3.874891 3.430498 34 H 3.200153 3.616440 5.002470 5.883954 5.639436 35 H 2.741854 4.021311 4.968900 5.020346 4.064575 36 H 7.287544 8.328405 9.606745 10.007806 9.164815 37 H 8.326339 9.168261 10.531922 11.147214 10.472170 38 H 10.062382 10.680531 12.066682 12.865782 12.364973 39 H 8.198383 8.280113 9.582931 10.695530 10.638761 40 H 5.936244 6.206517 7.557948 8.548032 8.358896 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874755 3.381178 2.166664 1.083613 44 H 2.743356 3.986071 4.912564 4.963866 4.030673 45 H 3.457080 4.471201 5.688121 6.112648 5.416165 46 H 3.348597 3.696523 4.803843 5.520231 5.293097 47 H 4.008415 4.732350 5.658981 5.992658 5.437893 48 H 2.668314 3.178570 3.940606 4.284063 3.914598 31 32 33 34 35 31 C 0.000000 32 H 6.387116 0.000000 33 H 2.975611 4.164453 0.000000 34 H 4.435081 4.943909 4.908531 0.000000 35 H 2.795157 7.125468 4.727477 3.521261 0.000000 36 H 7.803593 8.848399 8.522555 5.294941 5.201028 37 H 9.090488 8.495979 9.251899 5.689618 6.804109 38 H 11.009103 9.252768 10.899762 7.070266 8.938496 39 H 9.472665 7.447892 9.512729 5.041715 8.089525 40 H 7.147444 6.504805 7.574882 2.790661 5.628684 41 H 3.371744 5.127958 4.106721 3.184373 4.515704 42 H 3.388299 7.790174 4.636816 6.936790 6.027324 43 H 2.134360 7.878993 3.949430 6.557289 4.532514 44 H 2.796472 5.164340 2.700430 3.627727 2.583757 45 H 4.097985 4.600116 3.801254 2.521767 3.093846 46 H 4.290355 7.312748 6.170757 2.632706 3.062786 47 H 4.443581 8.541671 6.760767 3.904561 2.515627 48 H 3.114256 7.776426 5.645512 3.731964 2.484139 36 37 38 39 40 36 H 0.000000 37 H 2.306171 0.000000 38 H 4.709966 2.464869 0.000000 39 H 6.292953 4.959580 4.301173 0.000000 40 H 4.751904 4.297531 4.959421 2.479880 0.000000 41 H 8.260562 8.870298 10.178176 7.461132 5.545969 42 H 11.070019 12.230315 13.939957 11.681319 9.573513 43 H 9.652068 11.092737 13.090110 11.586784 9.265024 44 H 5.958053 7.007026 8.971824 8.262573 6.071556 45 H 4.827697 5.469961 7.274755 6.601233 4.537728 46 H 5.805246 6.863069 8.440585 6.354952 4.010064 47 H 5.388754 6.970698 8.869162 7.527284 5.132156 48 H 6.710783 8.106391 9.919716 8.072595 5.681672 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479965 5.961036 4.502696 0.000000 45 H 4.552117 7.167961 6.064813 1.778415 0.000000 46 H 3.525009 6.483666 6.129865 4.755636 4.375155 47 H 4.897468 6.913622 6.022617 4.918733 4.847410 48 H 3.518086 5.187040 4.626093 4.443802 4.750877 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775862 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361366 0.0722604 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9197251629 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000010 -0.000008 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 580. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1358 255. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 580. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3387 3276. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000222 -0.000003434 -0.000001577 2 9 -0.000001044 -0.000001402 -0.000000280 3 9 0.000001320 0.000003444 0.000001131 4 8 0.000000516 0.000000934 0.000000405 5 7 -0.000002614 0.000001004 0.000001002 6 7 -0.000002079 0.000001471 0.000001670 7 7 -0.000003578 0.000002455 0.000002356 8 7 0.000000739 -0.000001070 -0.000000776 9 7 0.000001215 0.000001189 0.000000158 10 6 -0.000002784 0.000002563 0.000001831 11 6 -0.000002628 0.000001452 0.000001336 12 6 -0.000001546 -0.000000431 0.000000291 13 6 -0.000000103 -0.000000013 0.000000176 14 6 0.000000855 -0.000001104 -0.000000653 15 6 0.000002097 -0.000000949 -0.000001072 16 6 0.000000176 -0.000001680 -0.000000982 17 6 0.000000046 -0.000003045 -0.000001360 18 6 0.000000344 -0.000001776 -0.000000844 19 6 0.000000983 0.000000810 -0.000000124 20 6 0.000000552 -0.000001122 -0.000000653 21 6 0.000000093 -0.000001744 -0.000000761 22 6 0.000000330 -0.000001173 -0.000000650 23 6 0.000000923 0.000000052 -0.000000141 24 6 0.000001313 0.000000740 -0.000000145 25 6 0.000001429 -0.000000025 -0.000000343 26 6 0.000000109 0.000000545 0.000000101 27 6 0.000000716 0.000001727 0.000000604 28 6 0.000000759 0.000002225 0.000000722 29 6 0.000000291 0.000001519 0.000000554 30 6 -0.000000319 0.000000225 0.000000247 31 6 -0.000000437 -0.000000224 -0.000000050 32 1 -0.000003201 0.000003285 0.000002518 33 1 -0.000002801 0.000001011 0.000001398 34 1 0.000000555 0.000000692 0.000000011 35 1 0.000000194 -0.000001944 -0.000000951 36 1 -0.000000054 -0.000003861 -0.000001673 37 1 -0.000000496 -0.000002653 -0.000001068 38 1 -0.000000170 -0.000001610 -0.000000700 39 1 0.000001955 0.000001649 0.000000141 40 1 0.000001652 0.000000574 -0.000000290 41 1 0.000001041 0.000002415 0.000000745 42 1 0.000000360 0.000001877 0.000000746 43 1 -0.000000776 -0.000000384 0.000000080 44 1 -0.000002096 -0.000001005 0.000000178 45 1 -0.000001726 -0.000000654 0.000000255 46 1 0.000002646 -0.000000145 -0.000000902 47 1 0.000002685 -0.000001784 -0.000001640 48 1 0.000002336 -0.000000626 -0.000001022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003861 RMS 0.000001443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000354 RMS 0.000000071 Search for a local minimum. Step number 97 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 97 DE= -3.23D-11 DEPred=-8.60D-12 R= 3.76D+00 Trust test= 3.76D+00 RLast= 6.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00142 0.00276 0.00340 0.00416 0.00682 Eigenvalues --- 0.00836 0.01012 0.01310 0.01410 0.01647 Eigenvalues --- 0.01711 0.01820 0.01918 0.02100 0.02103 Eigenvalues --- 0.02152 0.02161 0.02195 0.02198 0.02204 Eigenvalues --- 0.02211 0.02213 0.02224 0.02234 0.02242 Eigenvalues --- 0.02268 0.02273 0.02286 0.02317 0.02459 Eigenvalues --- 0.02489 0.02695 0.03084 0.03759 0.04578 Eigenvalues --- 0.04890 0.05176 0.05401 0.05556 0.05627 Eigenvalues --- 0.05668 0.06004 0.06623 0.06895 0.07299 Eigenvalues --- 0.07974 0.08424 0.08677 0.09488 0.12676 Eigenvalues --- 0.14887 0.15545 0.15938 0.15977 0.15988 Eigenvalues --- 0.16001 0.16004 0.16004 0.16008 0.16012 Eigenvalues --- 0.16023 0.16097 0.16246 0.17195 0.17649 Eigenvalues --- 0.18912 0.19759 0.21932 0.22032 0.22142 Eigenvalues --- 0.22905 0.22966 0.23436 0.23732 0.24146 Eigenvalues --- 0.24620 0.24672 0.24934 0.24969 0.24986 Eigenvalues --- 0.25170 0.25720 0.25932 0.26313 0.27862 Eigenvalues --- 0.29354 0.29641 0.29866 0.30938 0.31357 Eigenvalues --- 0.33284 0.34071 0.34325 0.34555 0.34646 Eigenvalues --- 0.34720 0.34927 0.34971 0.35437 0.35488 Eigenvalues --- 0.35497 0.35539 0.35556 0.35593 0.35667 Eigenvalues --- 0.35710 0.35818 0.36107 0.36273 0.37823 Eigenvalues --- 0.38743 0.39739 0.40384 0.42450 0.42575 Eigenvalues --- 0.43207 0.43830 0.45839 0.46127 0.46680 Eigenvalues --- 0.46903 0.46950 0.47302 0.47507 0.47783 Eigenvalues --- 0.48054 0.49293 0.50466 0.52119 0.52660 Eigenvalues --- 0.53479 0.54056 0.54278 0.56570 0.60014 Eigenvalues --- 0.64899 0.67960 1.30705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-1.08185217D-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= 1.42317873D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004686 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 -0.00000 0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 0.00000 0.00000 0.00000 0.00000 3.24509 R3 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R4 2.53827 -0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 -0.00000 0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 -0.00000 0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 0.00000 0.00000 0.00000 0.00000 2.54744 R8 2.54279 0.00000 0.00000 0.00000 0.00000 2.54279 R9 2.73856 0.00000 0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R11 2.56916 -0.00000 0.00000 0.00000 0.00000 2.56916 R12 2.49454 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 0.00000 0.00000 0.00000 0.00000 2.45928 R14 2.61010 0.00000 0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 0.00000 0.00000 -0.00000 -0.00000 2.18792 R16 2.04213 0.00000 0.00000 -0.00000 -0.00000 2.04213 R17 2.04379 -0.00000 0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 -0.00000 0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.94809 -0.00000 0.00000 0.00000 0.00000 2.94809 R22 2.87996 0.00000 0.00000 0.00000 0.00000 2.87996 R23 2.89993 0.00000 0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 -0.00000 0.00000 -0.00000 -0.00000 2.84705 R25 2.06562 -0.00000 0.00000 -0.00000 -0.00000 2.06562 R26 2.06343 0.00000 0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58320 -0.00000 0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R31 2.78605 -0.00000 0.00000 0.00000 0.00000 2.78605 R32 2.71805 -0.00000 0.00000 -0.00000 -0.00000 2.71805 R33 2.64731 -0.00000 0.00000 -0.00000 -0.00000 2.64731 R34 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R35 2.61895 -0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R37 2.64540 -0.00000 0.00000 -0.00000 -0.00000 2.64540 R38 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 R39 2.64358 -0.00000 0.00000 0.00000 0.00000 2.64358 R40 2.62105 -0.00000 0.00000 -0.00000 -0.00000 2.62105 R41 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63477 -0.00000 0.00000 0.00000 0.00000 2.63477 R44 2.63587 0.00000 0.00000 -0.00000 -0.00000 2.63587 R45 2.62003 0.00000 0.00000 -0.00000 -0.00000 2.62003 R46 2.04525 -0.00000 0.00000 -0.00000 -0.00000 2.04525 R47 2.61831 -0.00000 0.00000 0.00000 0.00000 2.61831 R48 2.62919 0.00000 0.00000 -0.00000 -0.00000 2.62919 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61670 -0.00000 0.00000 0.00000 0.00000 2.61670 R51 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 A1 1.56220 0.00000 0.00000 0.00000 0.00000 1.56221 A2 1.87019 -0.00000 0.00000 0.00000 0.00000 1.87019 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11010 0.00000 0.00000 0.00000 0.00000 2.11010 A5 2.25696 0.00000 0.00000 -0.00000 -0.00000 2.25696 A6 1.79034 -0.00000 0.00000 -0.00000 -0.00000 1.79034 A7 1.78701 0.00000 0.00000 0.00000 0.00000 1.78701 A8 1.95474 -0.00000 0.00000 -0.00000 -0.00000 1.95473 A9 2.00678 -0.00000 0.00000 -0.00000 -0.00000 2.00678 A10 2.12408 -0.00000 0.00000 -0.00000 -0.00000 2.12408 A11 2.15231 0.00000 0.00000 0.00000 0.00000 2.15231 A12 1.92665 -0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.14307 0.00000 0.00000 -0.00000 -0.00000 2.14307 A14 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94488 0.00000 0.00000 0.00000 0.00000 1.94488 A16 1.90357 -0.00000 0.00000 -0.00000 -0.00000 1.90357 A17 1.85871 -0.00000 0.00000 0.00000 0.00000 1.85871 A18 1.93203 -0.00000 0.00000 -0.00000 -0.00000 1.93203 A19 1.91832 -0.00000 0.00000 0.00000 0.00000 1.91832 A20 1.90455 0.00000 0.00000 -0.00000 -0.00000 1.90455 A21 1.91323 0.00000 0.00000 0.00000 0.00000 1.91323 A22 1.93146 0.00000 0.00000 -0.00000 -0.00000 1.93146 A23 1.86668 -0.00000 0.00000 0.00000 0.00000 1.86668 A24 1.92012 -0.00000 0.00000 0.00000 0.00000 1.92012 A25 1.90626 0.00000 0.00000 -0.00000 -0.00000 1.90626 A26 1.92525 0.00000 0.00000 -0.00000 -0.00000 1.92525 A27 1.93770 0.00000 0.00000 -0.00000 -0.00000 1.93770 A28 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92766 A29 1.88702 -0.00000 0.00000 0.00000 0.00000 1.88702 A30 1.91087 0.00000 0.00000 0.00000 0.00000 1.91087 A31 1.91011 -0.00000 0.00000 0.00000 0.00000 1.91011 A32 1.88964 0.00000 0.00000 0.00000 0.00000 1.88964 A33 1.91705 -0.00000 0.00000 0.00000 0.00000 1.91705 A34 1.92474 0.00000 0.00000 -0.00000 -0.00000 1.92474 A35 1.92856 0.00000 0.00000 -0.00000 -0.00000 1.92856 A36 1.90015 0.00000 0.00000 0.00000 0.00000 1.90015 A37 1.89871 -0.00000 0.00000 -0.00000 -0.00000 1.89871 A38 1.89408 -0.00000 0.00000 0.00000 0.00000 1.89408 A39 1.98777 -0.00000 0.00000 0.00000 0.00000 1.98777 A40 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-0.00000 0.00000 -0.00000 -0.00000 3.13044 D122 0.00140 0.00000 0.00000 -0.00000 -0.00000 0.00140 D123 -0.01003 -0.00000 0.00000 -0.00000 -0.00000 -0.01003 D124 -3.13907 0.00000 0.00000 0.00000 0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000295 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-4.311021D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963037 7.943687 6.660947 2 9 0 -2.017632 10.800360 2.891124 3 9 0 2.343942 9.541049 -0.062668 4 8 0 1.107478 8.410682 4.434448 5 7 0 1.136131 11.165392 5.059627 6 7 0 2.178840 10.894613 5.869977 7 7 0 2.712372 12.542427 4.419273 8 7 0 -0.481836 7.355684 6.489840 9 7 0 3.710776 4.229971 12.044738 10 6 0 3.096903 11.744561 5.450726 11 6 0 1.473306 12.143718 4.199512 12 6 0 -0.086405 10.390977 5.135925 13 6 0 -0.045351 9.171868 4.179309 14 6 0 -1.329313 8.305105 4.363561 15 6 0 -1.300508 7.076303 3.444789 16 6 0 -1.461608 7.858342 5.796295 17 6 0 -2.194831 7.254306 8.033348 18 6 0 -0.875552 7.013312 7.768705 19 6 0 2.937346 4.702938 11.324594 20 6 0 0.107873 6.426480 8.697201 21 6 0 -0.142369 6.376833 10.074669 22 6 0 0.779908 5.809696 10.939798 23 6 0 1.975693 5.289812 10.430396 24 6 0 2.242041 5.342041 9.058056 25 6 0 1.310260 5.908255 8.200761 26 6 0 0.057533 9.665801 2.741240 27 6 0 1.171742 9.358338 1.961519 28 6 0 1.260278 9.850209 0.668267 29 6 0 0.278760 10.647975 0.102635 30 6 0 -0.837668 10.960965 0.871633 31 6 0 -0.925919 10.468044 2.162610 32 1 0 4.074854 11.795223 5.907723 33 1 0 0.791906 12.527194 3.452293 34 1 0 0.984182 7.984369 5.301530 35 1 0 -2.195662 8.924055 4.116257 36 1 0 -2.751480 7.048924 8.935557 37 1 0 -1.056031 6.799318 10.478838 38 1 0 0.585282 5.774334 12.005628 39 1 0 3.171083 4.938309 8.671744 40 1 0 1.505817 5.946495 7.135429 41 1 0 1.964105 8.743484 2.368319 42 1 0 0.391097 11.011746 -0.911545 43 1 0 -1.638650 11.580986 0.486643 44 1 0 -0.933332 11.037674 4.900443 45 1 0 -0.173312 10.049984 6.169142 46 1 0 -0.411183 6.478178 3.653678 47 1 0 -2.187117 6.460150 3.608851 48 1 0 -1.280074 7.382838 2.396576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823478 0.000000 3 F 8.713357 5.416095 0.000000 4 O 4.663097 4.225958 4.799023 0.000000 5 N 5.454062 3.844721 5.507740 2.824906 0.000000 6 N 5.981011 5.147119 6.087337 3.062429 1.348047 7 N 7.640928 5.267161 5.406644 4.432519 2.188793 8 N 2.555657 5.212986 7.462989 2.804207 4.379179 9 N 9.344339 12.640148 13.291541 9.064879 10.174509 10 C 7.254940 5.796685 5.984975 4.013152 2.081591 11 C 6.586354 3.962719 5.069327 3.758268 1.345588 12 C 4.073074 2.989376 5.801236 2.416401 1.449184 13 C 4.022418 2.863791 4.882559 1.404818 2.478910 14 C 2.842122 2.977945 5.883185 2.440107 3.839813 15 C 3.722907 3.832677 5.626654 2.925472 5.026486 16 C 1.734703 4.171888 7.186179 2.959715 4.269368 17 C 1.717227 6.248869 9.559033 5.019415 5.935900 18 C 2.539747 6.279879 8.836572 4.123387 5.350303 19 C 8.189418 11.526222 12.386653 8.035540 9.179189 20 C 3.984812 7.573581 9.562209 4.807009 6.061893 21 C 4.697307 8.642195 10.906860 6.124602 7.050922 22 C 6.072241 9.874923 11.722774 7.013701 7.961581 23 C 6.755949 10.156447 11.327533 6.815058 8.004527 24 C 6.293451 9.271953 10.041397 5.664057 7.149957 25 C 4.977457 7.949831 9.085700 4.526409 6.126543 26 C 5.239621 2.369810 3.620101 2.354710 2.964298 27 C 6.417341 3.621561 2.346225 2.649067 3.586778 28 C 7.575185 4.072907 1.343195 4.034811 4.585756 29 C 7.799608 3.615564 2.348954 4.945387 5.057131 30 C 6.865662 2.344451 3.607177 4.793869 4.634324 31 C 5.545923 1.353885 4.062410 3.678136 3.623679 32 H 8.058138 6.870809 6.612331 4.736135 3.122827 33 H 6.738220 3.345202 4.866295 4.243805 2.134601 34 H 4.174951 4.769775 5.748636 0.974051 3.193824 35 H 2.832921 2.247924 6.200975 3.357905 4.124849 36 H 2.453407 7.151711 10.636826 6.083249 6.861608 37 H 4.418432 8.631710 11.410533 6.619057 7.296302 38 H 6.772168 10.728946 12.764199 8.034039 8.809873 39 H 7.120606 9.731494 9.907539 5.854103 7.480974 40 H 4.917781 7.347709 8.089244 3.677798 5.628722 41 H 6.583545 4.512016 2.586519 2.261295 3.714070 42 H 8.832091 4.506323 2.587884 5.988186 6.019433 43 H 7.287385 2.556273 4.508229 5.759966 5.365101 44 H 4.097784 2.295515 6.132935 3.359039 2.079502 45 H 3.530003 3.835360 6.740255 2.708671 2.046900 46 H 4.207535 4.673695 5.548253 2.578857 5.132333 47 H 3.481124 4.402418 6.595642 3.916701 5.940373 48 H 4.618634 3.531010 4.882545 3.302996 5.218965 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470733 6.433702 0.000000 9 N 9.213684 11.324374 7.629218 0.000000 10 C 1.319479 1.359539 5.757550 10.016332 0.000000 11 C 2.201929 1.320056 5.656276 11.365792 2.088283 12 C 2.433889 3.602149 3.347007 10.005413 3.473434 13 C 3.282260 4.361569 2.971128 10.019771 4.255468 14 C 4.613240 5.856042 2.478040 10.050358 5.709920 15 C 5.706741 6.850645 3.165536 10.352474 6.719646 16 C 4.741016 6.423313 1.301393 8.886039 6.000179 17 C 6.087775 8.068853 2.308039 7.753325 7.405051 18 C 5.291406 7.393443 1.381205 6.860456 6.598345 19 C 8.286436 10.449481 6.488660 1.157800 9.171273 20 C 5.678584 7.904991 2.466499 5.386239 6.910564 21 C 6.593768 8.840113 3.731539 4.830830 7.790137 22 C 7.315495 9.569813 4.876904 3.508051 8.409578 23 C 7.228588 9.448635 5.082839 2.596128 8.229096 24 C 6.403038 8.578174 4.250882 3.509153 7.398371 25 C 5.572320 7.763878 2.869479 4.832729 6.694570 26 C 3.974785 4.258983 4.436166 11.377589 4.571688 27 C 4.318614 4.307262 5.220214 11.593884 4.644875 28 C 5.384451 4.840109 6.568739 12.923471 5.462020 29 C 6.077282 5.305165 7.225931 13.985111 6.143818 30 C 5.838421 5.262086 6.684977 13.814228 6.087936 31 C 4.854488 4.757389 5.348730 12.572547 5.350168 32 H 2.099379 2.151779 6.388411 9.748258 1.080648 33 H 3.230186 2.150226 6.131365 12.296090 3.149486 34 H 3.196852 4.953878 1.989105 8.185394 4.315657 35 H 5.108317 6.105180 3.321278 10.944463 6.143884 36 H 6.963847 8.968226 3.350659 7.705470 8.270226 37 H 6.962574 9.159830 4.068335 5.637024 8.184388 38 H 8.148797 10.386740 5.836379 3.486445 9.215129 39 H 6.656726 8.724478 4.893692 3.488568 7.530307 40 H 5.151525 7.234611 2.520588 5.648860 6.243986 41 H 4.115225 4.381584 4.989545 10.819231 4.448700 42 H 7.014184 6.012397 8.301163 14.995933 6.952474 43 H 6.635105 5.943176 7.431674 14.705215 6.862531 44 H 3.262833 3.973282 4.035726 10.906581 4.128595 45 H 2.517046 4.195413 2.730804 9.136812 3.752602 46 H 5.578987 6.864243 2.969651 9.615346 6.578057 47 H 6.621083 7.852125 3.465554 10.532001 7.696648 48 H 6.030022 6.830248 4.170459 11.310888 6.892778 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337457 1.550170 0.000000 14 C 4.755685 2.547986 1.560060 0.000000 15 C 5.826006 3.914211 2.550751 1.534577 0.000000 16 C 5.433957 2.956605 2.519083 1.506594 2.483369 17 C 7.215252 4.762270 4.811541 3.914158 4.678287 18 C 6.676626 4.354641 4.269937 3.670100 4.345205 19 C 10.405547 8.932888 8.939962 8.923899 9.256544 20 C 7.401380 5.332698 5.288854 4.937121 5.476645 21 C 8.389567 6.364564 6.525098 6.143600 6.766525 22 C 9.275348 7.444700 7.595358 7.343212 7.880836 23 C 9.276439 7.635807 7.630928 7.538006 7.919833 24 C 8.393998 6.804155 6.610742 6.600955 6.860473 25 C 7.410639 5.607022 5.353591 5.237971 5.549750 26 C 3.204847 2.506216 1.524007 2.531159 3.007450 27 C 3.585790 3.567370 2.536667 3.624139 3.676927 28 C 4.216071 4.697441 3.806866 4.769542 4.686283 29 C 4.522012 5.053058 4.347782 5.121565 5.140128 30 C 4.220697 4.367318 3.843092 4.414620 4.682515 31 C 3.565549 3.090522 2.553927 3.112108 3.645298 32 H 3.131690 4.459109 5.181263 6.615919 7.564969 33 H 1.081526 2.858229 3.533803 4.812070 5.838704 34 H 4.330574 2.639194 1.931185 2.516927 3.080890 35 H 4.882058 2.764154 2.165462 1.093078 2.160175 36 H 8.138542 5.719191 5.869576 4.950120 5.679314 37 H 8.624969 6.510523 6.806948 6.303863 7.043745 38 H 10.114004 8.304057 8.555244 8.274760 8.862240 39 H 8.648769 7.269445 6.960635 7.081618 7.203277 40 H 6.857568 5.127047 4.641961 4.613486 4.772081 41 H 3.893038 3.818176 2.738816 3.875535 3.820468 42 H 5.345600 6.097971 5.430693 6.173529 6.109572 43 H 4.877124 5.043948 4.688095 5.085035 5.399735 44 H 2.739808 1.091309 2.188556 2.812824 4.236296 45 H 3.312781 1.091497 2.178737 2.764248 4.187535 46 H 5.995629 4.196729 2.768770 2.164384 1.091919 47 H 6.786054 4.711300 3.502286 2.170086 1.092080 48 H 5.787717 4.240021 2.811282 2.173023 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737536 6.609162 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228441 0.000000 21 C 4.715903 3.024823 2.502026 3.721409 1.400894 22 C 5.973019 4.402660 3.774264 2.455101 2.421011 23 C 6.315637 5.195993 4.264346 1.438328 2.790113 24 C 5.539664 4.938889 3.764965 2.455422 2.420930 25 C 4.155425 3.758397 2.487087 3.722704 1.400266 26 C 3.861096 6.236574 5.760361 10.324597 6.780060 27 C 4.887743 7.254507 6.588928 10.604588 7.422736 28 C 6.137823 8.539374 7.938890 11.952584 8.804188 29 C 6.574853 8.973953 8.562233 12.974741 9.576888 30 C 5.853876 8.177491 7.947012 12.754530 9.093685 31 C 4.505682 6.812034 6.585287 11.493616 7.752666 32 H 6.794399 8.027898 7.129968 8.996495 7.234744 33 H 5.689539 7.596710 7.198245 11.304646 8.074384 34 H 2.498513 4.254638 3.238598 7.131616 3.837384 35 H 2.120639 4.258130 4.328280 9.804373 5.703438 36 H 3.489110 1.079825 2.209506 6.601053 2.936009 37 H 4.817908 2.735745 2.724553 4.588810 2.160535 38 H 6.862118 5.069354 4.649798 2.672808 3.405716 39 H 6.185194 5.879152 4.636419 2.673508 3.405666 40 H 3.775455 4.026342 2.685156 4.598349 2.150295 41 H 4.926460 7.183798 6.342028 9.873605 6.990626 42 H 7.640130 10.040741 9.640467 14.000269 10.650487 43 H 6.487051 8.716780 8.629855 13.627490 9.850509 44 H 3.345112 5.071522 4.942242 9.817370 6.063216 45 H 2.569439 3.921430 3.503301 8.052688 4.427181 46 H 2.756639 4.792211 4.175579 8.556114 5.070426 47 H 2.695592 4.495210 4.396655 9.427651 5.582062 48 H 3.437608 5.711961 5.399996 10.231226 6.522184 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428475 1.398923 0.000000 25 C 2.416863 2.791650 2.407601 1.387000 0.000000 26 C 8.039680 9.088879 9.052720 7.960474 6.744988 27 C 8.742966 9.662084 9.429799 8.224172 7.130947 28 C 10.124828 11.048114 10.798527 9.574758 8.501763 29 C 10.856401 11.878728 11.758066 10.592779 9.439734 30 C 10.305027 11.424537 11.465030 10.395885 9.157488 31 C 8.941623 10.082116 10.177903 9.157458 7.889958 32 H 8.031647 8.485574 8.196427 7.411299 6.896186 33 H 9.086015 10.059207 10.122992 9.227887 8.162536 34 H 5.161022 6.046569 5.877839 4.761890 3.580799 35 H 6.797575 8.069322 8.395015 7.546219 6.170067 36 H 2.925192 4.245394 5.260721 5.278609 4.282381 37 H 1.084724 2.136002 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156237 3.408799 3.875634 39 H 3.875115 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392466 2.145667 1.083807 41 H 8.332233 9.136722 8.770694 7.509970 6.517931 42 H 11.935824 12.948622 12.801995 11.617421 10.484493 43 H 11.011462 12.183006 12.309369 11.289523 10.019160 44 H 7.008685 8.169501 8.490036 7.733626 6.498981 45 H 5.361542 6.453512 6.740604 6.028639 4.845862 46 H 6.427415 7.413036 7.282396 6.126803 4.895319 47 H 6.781942 7.935307 8.076642 7.110657 5.798438 48 H 7.826846 8.927761 8.917568 7.806757 6.524783 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540751 5.471653 6.257540 7.030330 7.084565 33 H 3.038498 3.522545 3.890555 3.874918 3.430508 34 H 3.200153 3.616440 5.002470 5.883954 5.639437 35 H 2.741851 4.021306 4.968895 5.020340 4.064570 36 H 7.287535 8.328401 9.606741 10.007798 9.164803 37 H 8.326295 9.168221 10.531881 11.147170 10.472124 38 H 10.062352 10.680502 12.066653 12.865751 12.364941 39 H 8.198430 8.280165 9.582983 10.695580 10.638806 40 H 5.936301 6.206579 7.558006 8.548086 8.358946 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166664 1.083613 44 H 2.743357 3.986074 4.912567 4.963869 4.030676 45 H 3.457080 4.471200 5.688120 6.112648 5.416166 46 H 3.348608 3.696535 4.803858 5.520247 5.293112 47 H 4.008417 4.732350 5.658982 5.992660 5.437896 48 H 2.668316 3.178566 3.940605 4.284069 3.914610 31 32 33 34 35 31 C 0.000000 32 H 6.387096 0.000000 33 H 2.975618 4.164453 0.000000 34 H 4.435081 4.943918 4.908555 0.000000 35 H 2.795153 7.125470 4.727475 3.521263 0.000000 36 H 7.803580 8.848387 8.522512 5.294940 5.201029 37 H 9.090441 8.495889 9.251799 5.689582 6.804095 38 H 11.009070 9.252710 10.899695 7.070241 8.938488 39 H 9.472709 7.448078 9.512851 5.041761 8.089536 40 H 7.147494 6.504985 7.575009 2.790738 5.628696 41 H 3.371744 5.127939 4.106764 3.184373 4.515700 42 H 3.388299 7.790142 4.636842 6.936790 6.027318 43 H 2.134360 7.878968 3.949429 6.557289 4.532509 44 H 2.796474 5.164341 2.700418 3.627728 2.583759 45 H 4.097986 4.600121 3.801248 2.521768 3.093857 46 H 4.290368 7.312742 6.170783 2.632692 3.062786 47 H 4.443585 8.541668 6.760778 3.904555 2.515624 48 H 3.114268 7.776409 5.645533 3.731950 2.484140 36 37 38 39 40 36 H 0.000000 37 H 2.306202 0.000000 38 H 4.709979 2.464871 0.000000 39 H 6.292937 4.959581 4.301173 0.000000 40 H 4.751883 4.297530 4.959422 2.479881 0.000000 41 H 8.260562 8.870261 10.178150 7.461188 5.546036 42 H 11.070012 12.230272 13.939926 11.681369 9.573565 43 H 9.652053 11.092689 13.090076 11.586827 9.265070 44 H 5.958014 7.006940 8.971766 8.262638 6.071632 45 H 4.827666 5.469872 7.274697 6.601304 4.537820 46 H 5.805256 6.863074 8.440581 6.354905 4.010008 47 H 5.388781 6.970733 8.869183 7.527230 5.132091 48 H 6.710797 8.106395 9.919713 8.072561 5.681636 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479967 5.961039 4.502698 0.000000 45 H 4.552115 7.167961 6.064815 1.778415 0.000000 46 H 3.525017 6.483683 6.129880 4.755635 4.375150 47 H 4.897467 6.913624 6.022621 4.918731 4.847413 48 H 3.518075 5.187047 4.626108 4.443806 4.750878 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361371 0.0722602 0.0650453 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9196299975 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000025 0.000015 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2241. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1278 224. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1106. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3228 384. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 A.U. after 4 cycles NFock= 4 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 -0.000000017 -0.000003401 -0.000001429 2 9 -0.000001047 -0.000001408 -0.000000294 3 9 0.000001316 0.000003437 0.000001148 4 8 0.000000629 0.000001016 0.000000289 5 7 -0.000002430 0.000000822 0.000001282 6 7 -0.000002371 0.000001688 0.000001440 7 7 -0.000003093 0.000002423 0.000002255 8 7 0.000000634 -0.000000945 -0.000000791 9 7 0.000001183 0.000001231 0.000000117 10 6 -0.000002937 0.000002592 0.000001940 11 6 -0.000002857 0.000001234 0.000001464 12 6 -0.000001399 -0.000000170 0.000000327 13 6 -0.000000230 -0.000000125 0.000000056 14 6 0.000000798 -0.000001069 -0.000000741 15 6 0.000002031 -0.000000921 -0.000001095 16 6 0.000000648 -0.000001938 -0.000000821 17 6 0.000000027 -0.000003081 -0.000001360 18 6 0.000000417 -0.000001745 -0.000000991 19 6 0.000001073 0.000000730 -0.000000009 20 6 0.000000574 -0.000001120 -0.000000738 21 6 0.000000048 -0.000001803 -0.000000716 22 6 0.000000091 -0.000001123 -0.000000643 23 6 0.000001077 -0.000000016 -0.000000220 24 6 0.000001399 0.000000781 -0.000000113 25 6 0.000001342 0.000000127 -0.000000400 26 6 0.000000113 0.000000511 0.000000137 27 6 0.000000677 0.000001729 0.000000643 28 6 0.000000738 0.000002269 0.000000641 29 6 0.000000336 0.000001475 0.000000588 30 6 -0.000000337 0.000000221 0.000000284 31 6 -0.000000445 -0.000000197 -0.000000076 32 1 -0.000003206 0.000003301 0.000002497 33 1 -0.000002881 0.000001079 0.000001265 34 1 0.000000491 0.000000636 0.000000131 35 1 0.000000213 -0.000001882 -0.000000938 36 1 -0.000000128 -0.000003819 -0.000001717 37 1 -0.000000501 -0.000002773 -0.000001056 38 1 -0.000000220 -0.000001673 -0.000000664 39 1 0.000001999 0.000001709 0.000000120 40 1 0.000001719 0.000000608 -0.000000251 41 1 0.000001071 0.000002390 0.000000744 42 1 0.000000349 0.000001880 0.000000748 43 1 -0.000000764 -0.000000380 0.000000069 44 1 -0.000002117 -0.000001004 0.000000215 45 1 -0.000001702 -0.000000727 0.000000209 46 1 0.000002671 -0.000000161 -0.000000877 47 1 0.000002693 -0.000001785 -0.000001638 48 1 0.000002321 -0.000000621 -0.000001028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003819 RMS 0.000001445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000270 RMS 0.000000065 Search for a local minimum. Step number 98 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 98 DE= 3.23D-11 DEPred=-4.31D-11 R=-7.49D-01 Trust test=-7.49D-01 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00167 0.00229 0.00297 0.00344 0.00687 Eigenvalues --- 0.00862 0.01003 0.01306 0.01459 0.01645 Eigenvalues --- 0.01709 0.01822 0.01917 0.02096 0.02102 Eigenvalues --- 0.02151 0.02161 0.02193 0.02199 0.02205 Eigenvalues --- 0.02209 0.02213 0.02225 0.02234 0.02242 Eigenvalues --- 0.02268 0.02274 0.02288 0.02319 0.02464 Eigenvalues --- 0.02489 0.02696 0.03078 0.03823 0.04587 Eigenvalues --- 0.04902 0.05160 0.05414 0.05550 0.05635 Eigenvalues --- 0.05667 0.06030 0.06625 0.06887 0.07408 Eigenvalues --- 0.07954 0.08418 0.08731 0.09513 0.12724 Eigenvalues --- 0.14769 0.15537 0.15952 0.15982 0.15987 Eigenvalues --- 0.16001 0.16004 0.16004 0.16010 0.16014 Eigenvalues --- 0.16041 0.16085 0.16263 0.17191 0.17630 Eigenvalues --- 0.18880 0.20129 0.21982 0.22026 0.22088 Eigenvalues --- 0.22771 0.22966 0.23376 0.23739 0.24184 Eigenvalues --- 0.24630 0.24675 0.24945 0.24971 0.24991 Eigenvalues --- 0.25142 0.25716 0.25967 0.26509 0.27829 Eigenvalues --- 0.29372 0.29586 0.29786 0.30995 0.31487 Eigenvalues --- 0.33306 0.34288 0.34332 0.34585 0.34641 Eigenvalues --- 0.34730 0.34927 0.35003 0.35443 0.35484 Eigenvalues --- 0.35495 0.35537 0.35555 0.35597 0.35651 Eigenvalues --- 0.35725 0.35855 0.36108 0.36337 0.38012 Eigenvalues --- 0.38771 0.39819 0.40455 0.42520 0.42573 Eigenvalues --- 0.43176 0.43827 0.45839 0.46140 0.46711 Eigenvalues --- 0.46927 0.47068 0.47295 0.47579 0.47782 Eigenvalues --- 0.48065 0.49316 0.50480 0.52323 0.52514 Eigenvalues --- 0.53406 0.53929 0.54350 0.56573 0.60077 Eigenvalues --- 0.64980 0.68490 1.30938 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-1.00388661D-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: 0.52770 0.47230 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002416 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 0.00000 0.00000 3.27811 R2 3.24509 -0.00000 -0.00000 0.00000 -0.00000 3.24509 R3 2.55847 0.00000 -0.00000 0.00000 0.00000 2.55847 R4 2.53827 -0.00000 -0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 0.00000 0.00000 0.00000 0.00000 2.65472 R6 1.84069 0.00000 0.00000 -0.00000 0.00000 1.84069 R7 2.54744 -0.00000 -0.00000 0.00000 0.00000 2.54744 R8 2.54279 0.00000 -0.00000 0.00000 0.00000 2.54279 R9 2.73856 -0.00000 0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 -0.00000 -0.00000 0.00000 0.00000 2.49345 R11 2.56916 -0.00000 -0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 0.00000 0.00000 -0.00000 0.00000 2.49454 R13 2.45928 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0.00000 0.00000 -0.00000 0.00000 -0.00022 D98 -3.13421 -0.00000 0.00000 -0.00000 0.00000 -3.13421 D99 3.13807 0.00000 0.00000 -0.00000 0.00000 3.13807 D100 0.00408 -0.00000 0.00000 -0.00000 0.00000 0.00408 D101 -3.11013 -0.00000 0.00000 0.00000 0.00000 -3.11013 D102 0.02546 -0.00000 0.00000 -0.00000 0.00000 0.02546 D103 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D104 3.13583 0.00000 0.00000 0.00000 0.00000 3.13583 D105 -0.02050 0.00000 -0.00000 0.00000 -0.00000 -0.02050 D106 3.10838 0.00000 -0.00000 -0.00000 -0.00000 3.10838 D107 -3.13041 0.00000 -0.00000 -0.00000 -0.00000 -3.13041 D108 -0.00154 -0.00000 -0.00000 -0.00000 -0.00000 -0.00154 D109 3.14065 0.00000 -0.00000 -0.00000 -0.00000 3.14065 D110 0.00121 0.00000 -0.00000 0.00000 0.00000 0.00121 D111 0.00507 0.00000 0.00000 0.00000 0.00000 0.00507 D112 -3.13437 0.00000 0.00000 0.00000 0.00000 -3.13437 D113 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14079 D114 -0.00006 -0.00000 0.00000 -0.00000 -0.00000 -0.00006 D115 -0.00135 -0.00000 -0.00000 -0.00000 -0.00000 -0.00135 D116 3.13938 -0.00000 -0.00000 -0.00000 -0.00000 3.13938 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D119 -3.14066 -0.00000 -0.00000 0.00000 0.00000 -3.14066 D120 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 D121 3.13044 -0.00000 0.00000 -0.00000 0.00000 3.13044 D122 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D123 -0.01003 -0.00000 0.00000 -0.00000 0.00000 -0.01003 D124 -3.13907 0.00000 -0.00000 0.00000 0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.166280D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963047 7.943664 6.660943 2 9 0 -2.017629 10.800371 2.891127 3 9 0 2.343933 9.541035 -0.062672 4 8 0 1.107471 8.410677 4.434446 5 7 0 1.136141 11.165384 5.059629 6 7 0 2.178845 10.894602 5.869984 7 7 0 2.712397 12.542400 4.419271 8 7 0 -0.481839 7.355693 6.489843 9 7 0 3.710789 4.230000 12.044741 10 6 0 3.096917 11.744539 5.450730 11 6 0 1.473329 12.143701 4.199508 12 6 0 -0.086400 10.390978 5.135926 13 6 0 -0.045354 9.171869 4.179310 14 6 0 -1.329320 8.305113 4.363564 15 6 0 -1.300527 7.076315 3.444787 16 6 0 -1.461614 7.858344 5.796297 17 6 0 -2.194839 7.254284 8.033342 18 6 0 -0.875557 7.013308 7.768704 19 6 0 2.937356 4.702961 11.324597 20 6 0 0.107872 6.426482 8.697200 21 6 0 -0.142385 6.376803 10.074665 22 6 0 0.779895 5.809674 10.939794 23 6 0 1.975700 5.289829 10.430397 24 6 0 2.242063 5.342090 9.058062 25 6 0 1.310279 5.908297 8.200766 26 6 0 0.057530 9.665801 2.741239 27 6 0 1.171736 9.358331 1.961517 28 6 0 1.260273 9.850202 0.668265 29 6 0 0.278758 10.647973 0.102635 30 6 0 -0.837667 10.960970 0.871635 31 6 0 -0.925918 10.468048 2.162612 32 1 0 4.074867 11.795194 5.907731 33 1 0 0.791935 12.527179 3.452283 34 1 0 0.984176 7.984367 5.301530 35 1 0 -2.195666 8.924070 4.116266 36 1 0 -2.751491 7.048891 8.935547 37 1 0 -1.056063 6.799257 10.478831 38 1 0 0.585256 5.774286 12.005621 39 1 0 3.171120 4.938389 8.671754 40 1 0 1.505849 5.946560 7.135437 41 1 0 1.964096 8.743473 2.368315 42 1 0 0.391096 11.011744 -0.911545 43 1 0 -1.638646 11.580996 0.486646 44 1 0 -0.933324 11.037681 4.900444 45 1 0 -0.173311 10.049985 6.169142 46 1 0 -0.411202 6.478186 3.653666 47 1 0 -2.187137 6.460163 3.608854 48 1 0 -1.280101 7.382852 2.396575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823495 0.000000 3 F 8.713360 5.416095 0.000000 4 O 4.663101 4.225958 4.799023 0.000000 5 N 5.454084 3.844724 5.507744 2.824905 0.000000 6 N 5.981028 5.147122 6.087348 3.062432 1.348047 7 N 7.640951 5.267166 5.406641 4.432511 2.188793 8 N 2.555657 5.212985 7.462986 2.804203 4.379169 9 N 9.344339 12.640143 13.291533 9.064873 10.174486 10 C 7.254959 5.796689 5.984983 4.013149 2.081592 11 C 6.586380 3.962724 5.069320 3.758259 1.345588 12 C 4.073097 2.989376 5.801236 2.416401 1.449184 13 C 4.022428 2.863792 4.882559 1.404818 2.478910 14 C 2.842122 2.977944 5.883185 2.440107 3.839812 15 C 3.722892 3.832671 5.626652 2.925476 5.026486 16 C 1.734703 4.171892 7.186178 2.959714 4.269371 17 C 1.717227 6.248881 9.559034 5.019417 5.935917 18 C 2.539747 6.279883 8.836570 4.123386 5.350304 19 C 8.189419 11.526217 12.386646 8.035534 9.179167 20 C 3.984812 7.573582 9.562205 4.807005 6.061885 21 C 4.697306 8.642205 10.906866 6.124610 7.050937 22 C 6.072240 9.874930 11.722778 7.013706 7.961588 23 C 6.755949 10.156444 11.327527 6.815053 8.004509 24 C 6.293453 9.271941 10.041380 5.664040 7.149915 25 C 4.977459 7.949820 9.085683 4.526390 6.126503 26 C 5.239629 2.369810 3.620101 2.354711 2.964301 27 C 6.417345 3.621561 2.346225 2.649067 3.586781 28 C 7.575190 4.072907 1.343195 4.034811 4.585759 29 C 7.799615 3.615565 2.348954 4.945387 5.057134 30 C 6.865673 2.344451 3.607177 4.793869 4.634328 31 C 5.545935 1.353885 4.062410 3.678136 3.623683 32 H 8.058154 6.870814 6.612343 4.736133 3.122827 33 H 6.738248 3.345207 4.866278 4.243794 2.134601 34 H 4.174953 4.769775 5.748636 0.974052 3.193819 35 H 2.832923 2.247925 6.200978 3.357905 4.124847 36 H 2.453406 7.151725 10.636827 6.083253 6.861628 37 H 4.418430 8.631731 11.410548 6.619074 7.296340 38 H 6.772167 10.728958 12.764209 8.034050 8.809893 39 H 7.120607 9.731475 9.907511 5.854076 7.480913 40 H 4.917784 7.347689 8.089215 3.677761 5.628658 41 H 6.583546 4.512016 2.586519 2.261295 3.714072 42 H 8.832098 4.506323 2.587884 5.988186 6.019437 43 H 7.287397 2.556273 4.508229 5.759966 5.365105 44 H 4.097813 2.295515 6.132934 3.359039 2.079503 45 H 3.530026 3.835359 6.740256 2.708672 2.046900 46 H 4.207523 4.673687 5.548242 2.578858 5.132331 47 H 3.481100 4.402416 6.595641 3.916702 5.940373 48 H 4.618620 3.531000 4.882548 3.303005 5.218968 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470720 6.433688 0.000000 9 N 9.213652 11.324336 7.629219 0.000000 10 C 1.319479 1.359539 5.757536 10.016292 0.000000 11 C 2.201929 1.320056 5.656265 11.365763 2.088283 12 C 2.433889 3.602149 3.347002 10.005400 3.473434 13 C 3.282263 4.361565 2.971124 10.019765 4.255468 14 C 4.613239 5.856039 2.478041 10.050360 5.709918 15 C 5.706744 6.850640 3.165544 10.352489 6.719646 16 C 4.741016 6.423313 1.301393 8.886039 6.000178 17 C 6.087786 8.068869 2.308039 7.753326 7.405063 18 C 5.291403 7.393441 1.381205 6.860457 6.598340 19 C 8.286407 10.449446 6.488661 1.157800 9.171236 20 C 5.678571 7.904978 2.466499 5.386240 6.910549 21 C 6.593781 8.840127 3.731541 4.830830 7.790149 22 C 7.315499 9.569817 4.876906 3.508051 8.409580 23 C 7.228562 9.448606 5.082840 2.596128 8.229064 24 C 6.402985 8.578115 4.250881 3.509153 7.398308 25 C 5.572270 7.763824 2.869477 4.832729 6.694512 26 C 3.974792 4.258983 4.436164 11.377582 4.571692 27 C 4.318624 4.307259 5.220211 11.593877 4.644881 28 C 5.384462 4.840108 6.568737 12.923464 5.462028 29 C 6.077292 5.305167 7.225929 13.985104 6.143826 30 C 5.838429 5.262091 6.684976 13.814222 6.087943 31 C 4.854494 4.757393 5.348729 12.572541 5.350174 32 H 2.099379 2.151779 6.388395 9.748210 1.080648 33 H 3.230186 2.150226 6.131357 12.296065 3.149486 34 H 3.196849 4.953867 1.989100 8.185389 4.315650 35 H 5.108314 6.105179 3.321277 10.944461 6.143881 36 H 6.963862 8.968248 3.350659 7.705472 8.270244 37 H 6.962610 9.159872 4.068338 5.637024 8.184427 38 H 8.148815 10.386761 5.836381 3.486446 9.215148 39 H 6.656650 8.724392 4.893690 3.488568 7.530217 40 H 5.151447 7.234530 2.520585 5.648859 6.243900 41 H 4.115235 4.381578 4.989541 10.819224 4.448704 42 H 7.014194 6.012400 8.301161 14.995925 6.952482 43 H 6.635112 5.943182 7.431673 14.705209 6.862539 44 H 3.262832 3.973284 4.035723 10.906571 4.128596 45 H 2.517043 4.195413 2.730796 9.136800 3.752602 46 H 5.578991 6.864234 2.969664 9.615368 6.578055 47 H 6.621084 7.852122 3.465561 10.532016 7.696646 48 H 6.030030 6.830247 4.170468 11.310905 6.892783 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337452 1.550170 0.000000 14 C 4.755682 2.547985 1.560060 0.000000 15 C 5.826001 3.914211 2.550751 1.534577 0.000000 16 C 5.433958 2.956609 2.519085 1.506594 2.483368 17 C 7.215271 4.762288 4.811547 3.914158 4.678280 18 C 6.676627 4.354646 4.269939 3.670101 4.345208 19 C 10.405521 8.932876 8.939956 8.923900 9.256558 20 C 7.401371 5.332696 5.288853 4.937122 5.476652 21 C 8.389583 6.364580 6.525107 6.143603 6.766527 22 C 9.275355 7.444710 7.595363 7.343215 7.880842 23 C 9.276417 7.635798 7.630923 7.538008 7.919845 24 C 8.393950 6.804129 6.610727 6.600954 6.860491 25 C 7.410595 5.606995 5.353574 5.237970 5.549767 26 C 3.204843 2.506216 1.524008 2.531158 3.007447 27 C 3.585784 3.567371 2.536667 3.624139 3.676925 28 C 4.216066 4.697442 3.806866 4.769542 4.686280 29 C 4.522010 5.053059 4.347782 5.121565 5.140123 30 C 4.220699 4.367318 3.843092 4.414620 4.682510 31 C 3.565550 3.090522 2.553928 3.112108 3.645293 32 H 3.131690 4.459109 5.181264 6.615917 7.564971 33 H 1.081526 2.858230 3.533797 4.812068 5.838696 34 H 4.330564 2.639192 1.931184 2.516927 3.080896 35 H 4.882056 2.764150 2.165461 1.093078 2.160176 36 H 8.138566 5.719211 5.869583 4.950120 5.679304 37 H 8.625010 6.510556 6.806966 6.303868 7.043742 38 H 10.114025 8.304076 8.555255 8.274764 8.862243 39 H 8.648699 7.269405 6.960612 7.081616 7.203301 40 H 6.857498 5.127002 4.641932 4.613484 4.772106 41 H 3.893028 3.818177 2.738816 3.875534 3.820467 42 H 5.345599 6.097972 5.430693 6.173529 6.109568 43 H 4.877127 5.043948 4.688095 5.085035 5.399729 44 H 2.739811 1.091309 2.188556 2.812824 4.236295 45 H 3.312782 1.091497 2.178737 2.764245 4.187535 46 H 5.995620 4.196728 2.768767 2.164384 1.091919 47 H 6.786051 4.711300 3.502286 2.170087 1.092080 48 H 5.787713 4.240022 2.811285 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737537 6.609162 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228441 0.000000 21 C 4.715905 3.024820 2.502026 3.721408 1.400894 22 C 5.973021 4.402659 3.774264 2.455102 2.421011 23 C 6.315638 5.195994 4.264347 1.438328 2.790114 24 C 5.539663 4.938891 3.764966 2.455422 2.420930 25 C 4.155424 3.758399 2.487088 3.722704 1.400266 26 C 3.861097 6.236580 5.760362 10.324592 6.780058 27 C 4.887743 7.254509 6.588927 10.604581 7.422733 28 C 6.137823 8.539376 7.938890 11.952577 8.804186 29 C 6.574854 8.973958 8.562234 12.974734 9.576886 30 C 5.853878 8.177499 7.947014 12.754524 9.093684 31 C 4.505685 6.812042 6.585290 11.493611 7.752666 32 H 6.794396 8.027907 7.129961 8.996451 7.234725 33 H 5.689543 7.596732 7.198249 11.304624 8.074379 34 H 2.498512 4.254639 3.238597 7.131610 3.837381 35 H 2.120639 4.258130 4.328280 9.804372 5.703437 36 H 3.489110 1.079825 2.209506 6.601054 2.936010 37 H 4.817911 2.735741 2.724553 4.588809 2.160536 38 H 6.862119 5.069351 4.649797 2.672808 3.405716 39 H 6.185193 5.879155 4.636419 2.673508 3.405666 40 H 3.775453 4.026347 2.685157 4.598349 2.150295 41 H 4.926459 7.183798 6.342026 9.873598 6.990622 42 H 7.640131 10.040746 9.640468 14.000262 10.650485 43 H 6.487054 8.716789 8.629858 13.627484 9.850509 44 H 3.345119 5.071544 4.942249 9.817360 6.063217 45 H 2.569441 3.921449 3.503306 8.052677 4.427179 46 H 2.756640 4.792207 4.175586 8.556134 5.070438 47 H 2.695589 4.495195 4.396653 9.427665 5.582066 48 H 3.437608 5.711954 5.399999 10.231242 6.522192 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428474 1.398923 0.000000 25 C 2.416863 2.791650 2.407601 1.387000 0.000000 26 C 8.039689 9.088885 9.052715 7.960459 6.744972 27 C 8.742973 9.662089 9.429793 8.224156 7.130930 28 C 10.124836 11.048119 10.798522 9.574742 8.501746 29 C 10.856410 11.878733 11.758061 10.592763 9.439719 30 C 10.305036 11.424543 11.465026 10.395871 9.157475 31 C 8.941633 10.082122 10.177899 9.157445 7.889945 32 H 8.031656 8.485573 8.196389 7.411228 6.896123 33 H 9.086033 10.059216 10.122974 9.227845 8.162498 34 H 5.161028 6.046573 5.877834 4.761874 3.580780 35 H 6.797577 8.069323 8.395014 7.546216 6.170064 36 H 2.925188 4.245391 5.260723 5.278614 4.282386 37 H 1.084724 2.136002 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875114 3.408974 2.155312 1.084138 2.150646 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332239 9.136726 8.770688 7.509952 6.517913 42 H 11.935832 12.948627 12.801990 11.617406 10.484479 43 H 11.011472 12.183013 12.309365 11.289509 10.019148 44 H 7.008703 8.169512 8.490030 7.733603 6.498958 45 H 5.361560 6.453523 6.740595 6.028612 4.845835 46 H 6.427423 7.413048 7.282416 6.126828 4.895344 47 H 6.781936 7.935307 8.076654 7.110680 5.798459 48 H 7.826850 8.927769 8.917583 7.806776 6.524800 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540756 5.471661 6.257551 7.030341 7.084574 33 H 3.038489 3.522531 3.890540 3.874907 3.430504 34 H 3.200153 3.616440 5.002471 5.883955 5.639437 35 H 2.741852 4.021308 4.968897 5.020344 4.064573 36 H 7.287542 8.328404 9.606745 10.007804 9.164811 37 H 8.326313 9.168238 10.531898 11.147188 10.472143 38 H 10.062363 10.680513 12.066664 12.865762 12.364952 39 H 8.198406 8.280139 9.582958 10.695556 10.638783 40 H 5.936274 6.206549 7.557978 8.548061 8.358922 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166665 1.083613 44 H 2.743357 3.986073 4.912566 4.963868 4.030675 45 H 3.457080 4.471201 5.688121 6.112648 5.416166 46 H 3.348600 3.696525 4.803846 5.520235 5.293101 47 H 4.008416 4.732349 5.658981 5.992660 5.437895 48 H 2.668315 3.178569 3.940605 4.284066 3.914603 31 32 33 34 35 31 C 0.000000 32 H 6.387103 0.000000 33 H 2.975616 4.164453 0.000000 34 H 4.435081 4.943911 4.908545 0.000000 35 H 2.795155 7.125467 4.727475 3.521262 0.000000 36 H 7.803590 8.848402 8.522540 5.294941 5.201030 37 H 9.090460 8.495927 9.251840 5.689596 6.804099 38 H 11.009082 9.252728 10.899718 7.070250 8.938490 39 H 9.472687 7.447977 9.512787 5.041737 8.089531 40 H 7.147471 6.504893 7.574948 2.790701 5.628692 41 H 3.371744 5.127945 4.106748 3.184373 4.515702 42 H 3.388299 7.790154 4.636832 6.936790 6.027321 43 H 2.134360 7.878977 3.949429 6.557289 4.532512 44 H 2.796473 5.164341 2.700424 3.627726 2.583755 45 H 4.097985 4.600120 3.801251 2.521766 3.093850 46 H 4.290359 7.312742 6.170770 2.632701 3.062786 47 H 4.443584 8.541668 6.760774 3.904558 2.515627 48 H 3.114261 7.776417 5.645525 3.731961 2.484139 36 37 38 39 40 36 H 0.000000 37 H 2.306191 0.000000 38 H 4.709974 2.464870 0.000000 39 H 6.292943 4.959580 4.301173 0.000000 40 H 4.751891 4.297530 4.959422 2.479881 0.000000 41 H 8.260563 8.870276 10.178159 7.461160 5.546004 42 H 11.070017 12.230290 13.939937 11.681344 9.573541 43 H 9.652063 11.092709 13.090088 11.586805 9.265049 44 H 5.958040 7.006975 8.971786 8.262602 6.071595 45 H 4.827688 5.469909 7.274717 6.601265 4.537774 46 H 5.805250 6.863076 8.440590 6.354936 4.010042 47 H 5.388761 6.970717 8.869176 7.527262 5.132126 48 H 6.710788 8.106395 9.919718 8.072585 5.681660 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479967 5.961038 4.502697 0.000000 45 H 4.552116 7.167961 6.064814 1.778415 0.000000 46 H 3.525009 6.483670 6.129869 4.755634 4.375152 47 H 4.897466 6.913623 6.022620 4.918731 4.847411 48 H 3.518082 5.187043 4.626099 4.443803 4.750878 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361367 0.0722603 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9197581772 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000000 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2558. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2963 889. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 3.19D-15 for 1278 224. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 -0.000000013 -0.000003348 -0.000001548 2 9 -0.000001026 -0.000001427 -0.000000327 3 9 0.000001338 0.000003435 0.000001125 4 8 0.000000516 0.000001008 0.000000277 5 7 -0.000002175 0.000000894 0.000001059 6 7 -0.000002383 0.000001582 0.000001392 7 7 -0.000003307 0.000002533 0.000002049 8 7 0.000000624 -0.000001085 -0.000000576 9 7 0.000001226 0.000001207 0.000000170 10 6 -0.000002955 0.000002462 0.000002186 11 6 -0.000002861 0.000001383 0.000001536 12 6 -0.000001601 -0.000000285 0.000000374 13 6 -0.000000019 0.000000066 0.000000025 14 6 0.000000639 -0.000001264 -0.000000772 15 6 0.000002186 -0.000000929 -0.000001105 16 6 0.000000481 -0.000001733 -0.000000913 17 6 0.000000196 -0.000003071 -0.000001425 18 6 0.000000474 -0.000001782 -0.000000953 19 6 0.000001109 0.000000696 0.000000008 20 6 0.000000586 -0.000001129 -0.000000752 21 6 0.000000079 -0.000001769 -0.000000854 22 6 0.000000203 -0.000001156 -0.000000591 23 6 0.000000908 0.000000086 -0.000000280 24 6 0.000001422 0.000000734 -0.000000145 25 6 0.000001222 0.000000132 -0.000000315 26 6 0.000000076 0.000000505 0.000000222 27 6 0.000000673 0.000001775 0.000000589 28 6 0.000000787 0.000002208 0.000000778 29 6 0.000000262 0.000001492 0.000000578 30 6 -0.000000350 0.000000247 0.000000214 31 6 -0.000000429 -0.000000210 0.000000061 32 1 -0.000003158 0.000003320 0.000002490 33 1 -0.000002824 0.000000988 0.000001360 34 1 0.000000557 0.000000645 0.000000116 35 1 0.000000171 -0.000001928 -0.000000934 36 1 -0.000000101 -0.000003834 -0.000001700 37 1 -0.000000497 -0.000002720 -0.000001062 38 1 -0.000000181 -0.000001648 -0.000000680 39 1 0.000001966 0.000001679 0.000000143 40 1 0.000001678 0.000000587 -0.000000241 41 1 0.000001075 0.000002388 0.000000734 42 1 0.000000349 0.000001882 0.000000736 43 1 -0.000000750 -0.000000385 0.000000057 44 1 -0.000002068 -0.000001007 0.000000200 45 1 -0.000001687 -0.000000673 0.000000212 46 1 0.000002615 -0.000000161 -0.000000896 47 1 0.000002652 -0.000001787 -0.000001633 48 1 0.000002315 -0.000000602 -0.000000991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003834 RMS 0.000001442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000102 RMS 0.000000016 Search for a local minimum. Step number 99 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 99 DE= -2.91D-11 DEPred=-3.17D-11 R= 9.19D-01 Trust test= 9.19D-01 RLast= 7.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00150 0.00287 0.00324 0.00347 0.00693 Eigenvalues --- 0.00849 0.01007 0.01311 0.01418 0.01644 Eigenvalues --- 0.01711 0.01820 0.01918 0.02100 0.02103 Eigenvalues --- 0.02151 0.02161 0.02194 0.02198 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02234 0.02242 Eigenvalues --- 0.02268 0.02273 0.02289 0.02318 0.02463 Eigenvalues --- 0.02489 0.02698 0.03072 0.03760 0.04582 Eigenvalues --- 0.04881 0.05184 0.05406 0.05554 0.05604 Eigenvalues --- 0.05667 0.06012 0.06650 0.06888 0.07349 Eigenvalues --- 0.07954 0.08458 0.08712 0.09497 0.12647 Eigenvalues --- 0.14903 0.15548 0.15947 0.15975 0.15987 Eigenvalues --- 0.16001 0.16004 0.16004 0.16009 0.16011 Eigenvalues --- 0.16020 0.16093 0.16237 0.17157 0.17670 Eigenvalues --- 0.18908 0.19649 0.21934 0.22019 0.22097 Eigenvalues --- 0.22854 0.22965 0.23398 0.23720 0.24105 Eigenvalues --- 0.24613 0.24679 0.24931 0.24968 0.24990 Eigenvalues --- 0.25188 0.25712 0.25957 0.26294 0.27890 Eigenvalues --- 0.29355 0.29641 0.29905 0.30965 0.31652 Eigenvalues --- 0.33282 0.34310 0.34400 0.34566 0.34653 Eigenvalues --- 0.34721 0.34908 0.34964 0.35432 0.35490 Eigenvalues --- 0.35496 0.35536 0.35558 0.35592 0.35664 Eigenvalues --- 0.35714 0.35833 0.36111 0.36343 0.38038 Eigenvalues --- 0.38760 0.39770 0.40394 0.42482 0.42578 Eigenvalues --- 0.43251 0.43861 0.45839 0.46113 0.46648 Eigenvalues --- 0.46833 0.46958 0.47176 0.47530 0.47773 Eigenvalues --- 0.48051 0.49241 0.50480 0.52253 0.52533 Eigenvalues --- 0.53474 0.54042 0.54305 0.56550 0.60066 Eigenvalues --- 0.64966 0.68146 1.30646 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-1.72653106D-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= 1.49859630D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 0.00000 0.00000 0.00000 0.00000 3.24509 R3 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 -0.00000 0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 0.00000 0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 -0.00000 0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 -0.00000 0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 -0.00000 0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R12 2.49454 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 0.00000 0.00000 0.00000 0.00000 2.45928 R14 2.61010 -0.00000 0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R17 2.04379 -0.00000 0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 -0.00000 0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 -0.00000 0.00000 -0.00000 -0.00000 2.06227 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.94809 0.00000 0.00000 0.00000 0.00000 2.94809 R22 2.87996 -0.00000 0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 0.00000 0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 0.00000 0.00000 -0.00000 -0.00000 2.84705 R25 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 R26 2.06343 -0.00000 0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R28 2.06416 -0.00000 0.00000 -0.00000 -0.00000 2.06416 R29 2.58320 -0.00000 0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R31 2.78605 -0.00000 0.00000 -0.00000 -0.00000 2.78605 R32 2.71805 0.00000 0.00000 0.00000 0.00000 2.71805 R33 2.64731 -0.00000 0.00000 -0.00000 -0.00000 2.64731 R34 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R35 2.61895 -0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R37 2.64540 0.00000 0.00000 0.00000 0.00000 2.64540 R38 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R39 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R40 2.62105 -0.00000 0.00000 -0.00000 -0.00000 2.62105 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63477 -0.00000 0.00000 -0.00000 -0.00000 2.63477 R44 2.63587 0.00000 0.00000 -0.00000 -0.00000 2.63587 R45 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R46 2.04525 -0.00000 0.00000 -0.00000 -0.00000 2.04525 R47 2.61831 0.00000 0.00000 0.00000 0.00000 2.61831 R48 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61669 0.00000 0.00000 0.00000 0.00000 2.61669 R51 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 A1 1.56221 -0.00000 0.00000 -0.00000 -0.00000 1.56220 A2 1.87019 -0.00000 0.00000 0.00000 0.00000 1.87019 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11010 -0.00000 0.00000 -0.00000 -0.00000 2.11010 A5 2.25696 -0.00000 0.00000 -0.00000 -0.00000 2.25696 A6 1.79034 0.00000 0.00000 0.00000 0.00000 1.79034 A7 1.78701 -0.00000 0.00000 0.00000 0.00000 1.78701 A8 1.95473 0.00000 0.00000 -0.00000 -0.00000 1.95473 A9 2.00678 -0.00000 0.00000 -0.00000 -0.00000 2.00678 A10 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A11 2.15231 0.00000 0.00000 -0.00000 -0.00000 2.15231 A12 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A13 2.14307 0.00000 0.00000 0.00000 0.00000 2.14307 A14 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94488 0.00000 0.00000 0.00000 0.00000 1.94488 A16 1.90357 -0.00000 0.00000 -0.00000 -0.00000 1.90357 A17 1.85871 -0.00000 0.00000 -0.00000 -0.00000 1.85871 A18 1.93203 0.00000 0.00000 0.00000 0.00000 1.93203 A19 1.91832 -0.00000 0.00000 -0.00000 -0.00000 1.91832 A20 1.90455 0.00000 0.00000 0.00000 0.00000 1.90455 A21 1.91323 -0.00000 0.00000 -0.00000 -0.00000 1.91323 A22 1.93146 0.00000 0.00000 -0.00000 -0.00000 1.93146 A23 1.86668 -0.00000 0.00000 0.00000 0.00000 1.86668 A24 1.92012 -0.00000 0.00000 0.00000 0.00000 1.92012 A25 1.90626 0.00000 0.00000 0.00000 0.00000 1.90626 A26 1.92525 -0.00000 0.00000 -0.00000 -0.00000 1.92525 A27 1.93770 0.00000 0.00000 0.00000 0.00000 1.93770 A28 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92767 A29 1.88702 -0.00000 0.00000 -0.00000 -0.00000 1.88702 A30 1.91087 0.00000 0.00000 0.00000 0.00000 1.91087 A31 1.91011 -0.00000 0.00000 0.00000 0.00000 1.91011 A32 1.88964 -0.00000 0.00000 -0.00000 -0.00000 1.88964 A33 1.91705 0.00000 0.00000 0.00000 0.00000 1.91705 A34 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A35 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A36 1.90015 0.00000 0.00000 -0.00000 -0.00000 1.90015 A37 1.89871 0.00000 0.00000 0.00000 0.00000 1.89871 A38 1.89408 0.00000 0.00000 0.00000 0.00000 1.89408 A39 1.98777 0.00000 0.00000 0.00000 0.00000 1.98777 A40 2.13580 -0.00000 0.00000 0.00000 0.00000 2.13580 A41 2.15943 0.00000 0.00000 -0.00000 -0.00000 2.15943 A42 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A43 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A44 2.24687 -0.00000 0.00000 0.00000 0.00000 2.24687 A45 1.99397 -0.00000 0.00000 -0.00000 -0.00000 1.99397 A46 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A47 2.20435 -0.00000 0.00000 -0.00000 -0.00000 2.20435 A48 2.11087 -0.00000 0.00000 -0.00000 -0.00000 2.11087 A49 2.09071 0.00000 0.00000 0.00000 0.00000 2.09071 A50 2.08160 -0.00000 0.00000 -0.00000 -0.00000 2.08160 A51 2.10532 0.00000 0.00000 0.00000 0.00000 2.10532 A52 2.09789 0.00000 0.00000 0.00000 0.00000 2.09789 A53 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A54 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A55 2.10323 0.00000 0.00000 0.00000 0.00000 2.10323 A56 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A57 2.09026 -0.00000 0.00000 -0.00000 -0.00000 2.09026 A58 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A59 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A60 2.08711 0.00000 0.00000 -0.00000 -0.00000 2.08711 A61 2.09303 -0.00000 0.00000 0.00000 0.00000 2.09303 A62 2.10304 -0.00000 0.00000 -0.00000 -0.00000 2.10304 A63 2.10460 0.00000 0.00000 0.00000 0.00000 2.10460 A64 2.08331 0.00000 0.00000 0.00000 0.00000 2.08331 A65 2.09525 -0.00000 0.00000 -0.00000 -0.00000 2.09525 A66 2.10619 -0.00000 0.00000 -0.00000 -0.00000 2.10619 A67 2.12969 -0.00000 0.00000 -0.00000 -0.00000 2.12969 A68 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 A69 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A70 2.09456 0.00000 0.00000 0.00000 0.00000 2.09456 A71 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A72 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 A73 2.07361 -0.00000 0.00000 -0.00000 -0.00000 2.07361 A74 2.14102 -0.00000 0.00000 -0.00000 -0.00000 2.14102 A75 2.06273 0.00000 0.00000 0.00000 0.00000 2.06273 A76 2.09680 0.00000 0.00000 0.00000 0.00000 2.09680 A77 2.12366 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0.00000 -0.00021 D121 3.13044 0.00000 0.00000 0.00000 0.00000 3.13044 D122 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D123 -0.01003 0.00000 0.00000 0.00000 0.00000 -0.01003 D124 -3.13907 -0.00000 0.00000 -0.00000 -0.00000 -3.13907 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 0.000002 0.000004 YES Predicted change in Energy=-1.765268D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963046 7.943668 6.660944 2 9 0 -2.017629 10.800370 2.891127 3 9 0 2.343933 9.541035 -0.062673 4 8 0 1.107472 8.410677 4.434446 5 7 0 1.136141 11.165385 5.059628 6 7 0 2.178845 10.894603 5.869984 7 7 0 2.712395 12.542403 4.419271 8 7 0 -0.481839 7.355692 6.489843 9 7 0 3.710788 4.229997 12.044741 10 6 0 3.096916 11.744541 5.450730 11 6 0 1.473327 12.143703 4.199509 12 6 0 -0.086400 10.390978 5.135926 13 6 0 -0.045353 9.171869 4.179309 14 6 0 -1.329319 8.305112 4.363564 15 6 0 -1.300526 7.076314 3.444787 16 6 0 -1.461613 7.858344 5.796297 17 6 0 -2.194838 7.254287 8.033343 18 6 0 -0.875556 7.013309 7.768704 19 6 0 2.937355 4.702959 11.324597 20 6 0 0.107872 6.426482 8.697200 21 6 0 -0.142385 6.376804 10.074665 22 6 0 0.779894 5.809673 10.939794 23 6 0 1.975699 5.289827 10.430397 24 6 0 2.242062 5.342088 9.058062 25 6 0 1.310278 5.908295 8.200766 26 6 0 0.057530 9.665801 2.741239 27 6 0 1.171736 9.358331 1.961517 28 6 0 1.260273 9.850202 0.668265 29 6 0 0.278758 10.647973 0.102635 30 6 0 -0.837667 10.960969 0.871634 31 6 0 -0.925918 10.468048 2.162611 32 1 0 4.074866 11.795198 5.907731 33 1 0 0.791932 12.527180 3.452284 34 1 0 0.984176 7.984366 5.301529 35 1 0 -2.195665 8.924069 4.116265 36 1 0 -2.751490 7.048896 8.935548 37 1 0 -1.056063 6.799258 10.478831 38 1 0 0.585256 5.774286 12.005621 39 1 0 3.171119 4.938385 8.671753 40 1 0 1.505848 5.946558 7.135437 41 1 0 1.964096 8.743473 2.368315 42 1 0 0.391095 11.011743 -0.911546 43 1 0 -1.638647 11.580995 0.486646 44 1 0 -0.933324 11.037680 4.900444 45 1 0 -0.173310 10.049984 6.169142 46 1 0 -0.411201 6.478185 3.653668 47 1 0 -2.187136 6.460162 3.608854 48 1 0 -1.280099 7.382851 2.396576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823493 0.000000 3 F 8.713359 5.416095 0.000000 4 O 4.663101 4.225958 4.799023 0.000000 5 N 5.454081 3.844723 5.507744 2.824905 0.000000 6 N 5.981026 5.147122 6.087349 3.062433 1.348047 7 N 7.640948 5.267165 5.406644 4.432512 2.188793 8 N 2.555657 5.212986 7.462987 2.804204 4.379170 9 N 9.344340 12.640143 13.291534 9.064874 10.174488 10 C 7.254957 5.796689 5.984984 4.013150 2.081592 11 C 6.586377 3.962724 5.069322 3.758260 1.345588 12 C 4.073094 2.989376 5.801237 2.416401 1.449184 13 C 4.022427 2.863791 4.882559 1.404818 2.478910 14 C 2.842122 2.977945 5.883185 2.440107 3.839813 15 C 3.722894 3.832672 5.626651 2.925475 5.026486 16 C 1.734703 4.171892 7.186178 2.959714 4.269370 17 C 1.717227 6.248879 9.559034 5.019417 5.935915 18 C 2.539747 6.279883 8.836570 4.123387 5.350304 19 C 8.189419 11.526218 12.386647 8.035535 9.179169 20 C 3.984812 7.573582 9.562206 4.807006 6.061886 21 C 4.697306 8.642204 10.906867 6.124610 7.050938 22 C 6.072240 9.874930 11.722779 7.013707 7.961590 23 C 6.755949 10.156444 11.327528 6.815054 8.004511 24 C 6.293453 9.271942 10.041381 5.664041 7.149918 25 C 4.977459 7.949820 9.085684 4.526391 6.126505 26 C 5.239628 2.369810 3.620101 2.354711 2.964301 27 C 6.417344 3.621561 2.346225 2.649067 3.586782 28 C 7.575189 4.072907 1.343195 4.034811 4.585760 29 C 7.799614 3.615565 2.348954 4.945387 5.057134 30 C 6.865671 2.344451 3.607177 4.793869 4.634328 31 C 5.545933 1.353885 4.062410 3.678136 3.623682 32 H 8.058152 6.870813 6.612345 4.736135 3.122827 33 H 6.738245 3.345206 4.866281 4.243796 2.134601 34 H 4.174952 4.769775 5.748636 0.974052 3.193820 35 H 2.832922 2.247925 6.200977 3.357905 4.124847 36 H 2.453406 7.151723 10.636826 6.083252 6.861626 37 H 4.418430 8.631730 11.410548 6.619074 7.296340 38 H 6.772167 10.728958 12.764210 8.034050 8.809894 39 H 7.120608 9.731475 9.907513 5.854077 7.480916 40 H 4.917784 7.347690 8.089217 3.677763 5.628660 41 H 6.583546 4.512016 2.586519 2.261295 3.714073 42 H 8.832097 4.506323 2.587884 5.988186 6.019437 43 H 7.287396 2.556273 4.508229 5.759966 5.365104 44 H 4.097809 2.295515 6.132935 3.359039 2.079503 45 H 3.530024 3.835359 6.740256 2.708671 2.046900 46 H 4.207525 4.673688 5.548242 2.578858 5.132332 47 H 3.481103 4.402416 6.595640 3.916702 5.940373 48 H 4.618621 3.531001 4.882547 3.303005 5.218968 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470722 6.433690 0.000000 9 N 9.213656 11.324340 7.629219 0.000000 10 C 1.319479 1.359539 5.757538 10.016296 0.000000 11 C 2.201929 1.320056 5.656267 11.365766 2.088283 12 C 2.433889 3.602149 3.347002 10.005401 3.473434 13 C 3.282263 4.361566 2.971125 10.019766 4.255469 14 C 4.613240 5.856039 2.478040 10.050360 5.709918 15 C 5.706745 6.850641 3.165543 10.352487 6.719647 16 C 4.741016 6.423313 1.301393 8.886039 6.000178 17 C 6.087785 8.068867 2.308038 7.753326 7.405061 18 C 5.291404 7.393442 1.381205 6.860457 6.598341 19 C 8.286410 10.449450 6.488661 1.157800 9.171240 20 C 5.678573 7.904980 2.466499 5.386240 6.910551 21 C 6.593782 8.840128 3.731541 4.830830 7.790151 22 C 7.315501 9.569819 4.876906 3.508051 8.409582 23 C 7.228565 9.448609 5.082839 2.596128 8.229067 24 C 6.402989 8.578119 4.250881 3.509153 7.398312 25 C 5.572273 7.763828 2.869477 4.832729 6.694516 26 C 3.974792 4.258983 4.436164 11.377583 4.571693 27 C 4.318624 4.307261 5.220212 11.593878 4.644882 28 C 5.384462 4.840110 6.568737 12.923465 5.462029 29 C 6.077292 5.305168 7.225929 13.985105 6.143827 30 C 5.838428 5.262091 6.684976 13.814222 6.087943 31 C 4.854494 4.757393 5.348729 12.572542 5.350174 32 H 2.099379 2.151779 6.388398 9.748216 1.080648 33 H 3.230186 2.150226 6.131358 12.296068 3.149486 34 H 3.196850 4.953869 1.989100 8.185390 4.315651 35 H 5.108314 6.105179 3.321277 10.944461 6.143882 36 H 6.963860 8.968245 3.350659 7.705472 8.270242 37 H 6.962611 9.159872 4.068338 5.637024 8.184428 38 H 8.148817 10.386762 5.836381 3.486446 9.215149 39 H 6.656654 8.724398 4.893690 3.488568 7.530223 40 H 5.151451 7.234534 2.520585 5.648859 6.243904 41 H 4.115236 4.381580 4.989542 10.819225 4.448705 42 H 7.014194 6.012401 8.301161 14.995927 6.952483 43 H 6.635111 5.943182 7.431673 14.705209 6.862539 44 H 3.262832 3.973284 4.035724 10.906571 4.128596 45 H 2.517043 4.195413 2.730797 9.136801 3.752601 46 H 5.578991 6.864236 2.969663 9.615366 6.578056 47 H 6.621084 7.852123 3.465560 10.532014 7.696647 48 H 6.030030 6.830248 4.170467 11.310903 6.892784 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337453 1.550170 0.000000 14 C 4.755683 2.547985 1.560060 0.000000 15 C 5.826002 3.914211 2.550751 1.534577 0.000000 16 C 5.433958 2.956608 2.519084 1.506594 2.483369 17 C 7.215269 4.762286 4.811546 3.914158 4.678281 18 C 6.676627 4.354646 4.269938 3.670100 4.345207 19 C 10.405523 8.932877 8.939957 8.923900 9.256557 20 C 7.401372 5.332696 5.288853 4.937122 5.476651 21 C 8.389583 6.364579 6.525107 6.143603 6.766526 22 C 9.275356 7.444710 7.595364 7.343215 7.880841 23 C 9.276420 7.635799 7.630924 7.538007 7.919844 24 C 8.393953 6.804130 6.610727 6.600954 6.860490 25 C 7.410597 5.606996 5.353575 5.237970 5.549766 26 C 3.204844 2.506216 1.524008 2.531158 3.007447 27 C 3.585785 3.567371 2.536667 3.624139 3.676925 28 C 4.216067 4.697442 3.806866 4.769542 4.686280 29 C 4.522011 5.053059 4.347782 5.121565 5.140123 30 C 4.220699 4.367319 3.843092 4.414620 4.682510 31 C 3.565550 3.090522 2.553928 3.112108 3.645294 32 H 3.131690 4.459109 5.181264 6.615918 7.564972 33 H 1.081526 2.858230 3.533798 4.812068 5.838697 34 H 4.330565 2.639192 1.931184 2.516926 3.080895 35 H 4.882056 2.764150 2.165461 1.093078 2.160176 36 H 8.138563 5.719209 5.869582 4.950120 5.679305 37 H 8.625009 6.510556 6.806966 6.303868 7.043742 38 H 10.114026 8.304076 8.555255 8.274764 8.862242 39 H 8.648703 7.269406 6.960612 7.081616 7.203299 40 H 6.857502 5.127004 4.641933 4.613483 4.772104 41 H 3.893031 3.818177 2.738816 3.875534 3.820467 42 H 5.345600 6.097972 5.430693 6.173529 6.109568 43 H 4.877127 5.043948 4.688095 5.085035 5.399729 44 H 2.739811 1.091309 2.188556 2.812824 4.236295 45 H 3.312782 1.091497 2.178737 2.764245 4.187534 46 H 5.995621 4.196728 2.768768 2.164384 1.091919 47 H 6.786051 4.711300 3.502286 2.170087 1.092080 48 H 5.787714 4.240022 2.811285 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737537 6.609162 5.702664 0.000000 20 C 3.595657 2.535437 1.474314 4.228441 0.000000 21 C 4.715905 3.024820 2.502026 3.721408 1.400894 22 C 5.973020 4.402658 3.774264 2.455102 2.421011 23 C 6.315638 5.195994 4.264347 1.438328 2.790114 24 C 5.539663 4.938891 3.764966 2.455422 2.420930 25 C 4.155424 3.758399 2.487088 3.722705 1.400266 26 C 3.861097 6.236579 5.760362 10.324592 6.780058 27 C 4.887742 7.254508 6.588927 10.604582 7.422734 28 C 6.137823 8.539376 7.938890 11.952578 8.804186 29 C 6.574854 8.973957 8.562234 12.974735 9.576886 30 C 5.853878 8.177498 7.947014 12.754525 9.093684 31 C 4.505684 6.812041 6.585289 11.493611 7.752666 32 H 6.794397 8.027906 7.129962 8.996456 7.234728 33 H 5.689542 7.596729 7.198248 11.304626 8.074379 34 H 2.498512 4.254639 3.238597 7.131611 3.837381 35 H 2.120639 4.258130 4.328280 9.804372 5.703437 36 H 3.489110 1.079825 2.209506 6.601054 2.936010 37 H 4.817910 2.735740 2.724553 4.588809 2.160536 38 H 6.862119 5.069351 4.649797 2.672808 3.405716 39 H 6.185193 5.879155 4.636419 2.673509 3.405666 40 H 3.775453 4.026347 2.685157 4.598349 2.150295 41 H 4.926459 7.183798 6.342026 9.873600 6.990623 42 H 7.640131 10.040745 9.640468 14.000263 10.650485 43 H 6.487053 8.716787 8.629857 13.627485 9.850509 44 H 3.345118 5.071541 4.942248 9.817361 6.063216 45 H 2.569441 3.921447 3.503305 8.052678 4.427179 46 H 2.756640 4.792207 4.175585 8.556132 5.070437 47 H 2.695589 4.495196 4.396654 9.427664 5.582066 48 H 3.437608 5.711954 5.399998 10.231241 6.522191 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428474 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039689 9.088885 9.052716 7.960460 6.744973 27 C 8.742973 9.662089 9.429794 8.224157 7.130931 28 C 10.124836 11.048120 10.798522 9.574743 8.501747 29 C 10.856410 11.878733 11.758062 10.592764 9.439720 30 C 10.305035 11.424543 11.465026 10.395872 9.157475 31 C 8.941632 10.082122 10.177899 9.157445 7.889945 32 H 8.031658 8.485576 8.196393 7.411233 6.896128 33 H 9.086033 10.059217 10.122976 9.227848 8.162500 34 H 5.161029 6.046573 5.877835 4.761875 3.580781 35 H 6.797577 8.069323 8.395014 7.546216 6.170064 36 H 2.925187 4.245391 5.260723 5.278614 4.282386 37 H 1.084724 2.136002 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875114 3.408974 2.155312 1.084138 2.150646 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332239 9.136726 8.770689 7.509953 6.517914 42 H 11.935832 12.948627 12.801991 11.617407 10.484479 43 H 11.011472 12.183013 12.309365 11.289510 10.019148 44 H 7.008702 8.169512 8.490030 7.733604 6.498959 45 H 5.361559 6.453523 6.740596 6.028613 4.845835 46 H 6.427421 7.413046 7.282414 6.126826 4.895342 47 H 6.781936 7.935306 8.076653 7.110678 5.798458 48 H 7.826850 8.927768 8.917581 7.806775 6.524799 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540757 5.471662 6.257552 7.030342 7.084574 33 H 3.038490 3.522533 3.890543 3.874909 3.430505 34 H 3.200153 3.616440 5.002471 5.883955 5.639437 35 H 2.741852 4.021308 4.968897 5.020343 4.064572 36 H 7.287541 8.328404 9.606744 10.007803 9.164810 37 H 8.326313 9.168238 10.531898 11.147188 10.472142 38 H 10.062363 10.680513 12.066664 12.865763 12.364952 39 H 8.198408 8.280140 9.582959 10.695557 10.638784 40 H 5.936275 6.206551 7.557979 8.548061 8.358923 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166665 1.083613 44 H 2.743357 3.986074 4.912567 4.963869 4.030675 45 H 3.457080 4.471201 5.688121 6.112648 5.416166 46 H 3.348601 3.696526 4.803847 5.520236 5.293102 47 H 4.008416 4.732349 5.658981 5.992659 5.437895 48 H 2.668315 3.178568 3.940605 4.284066 3.914604 31 32 33 34 35 31 C 0.000000 32 H 6.387103 0.000000 33 H 2.975616 4.164453 0.000000 34 H 4.435081 4.943913 4.908546 0.000000 35 H 2.795155 7.125468 4.727475 3.521262 0.000000 36 H 7.803588 8.848400 8.522536 5.294941 5.201030 37 H 9.090460 8.495928 9.251840 5.689596 6.804099 38 H 11.009082 9.252730 10.899718 7.070250 8.938490 39 H 9.472687 7.447983 9.512791 5.041738 8.089531 40 H 7.147472 6.504898 7.574950 2.790702 5.628692 41 H 3.371744 5.127947 4.106750 3.184373 4.515701 42 H 3.388299 7.790154 4.636834 6.936790 6.027320 43 H 2.134360 7.878977 3.949429 6.557289 4.532511 44 H 2.796473 5.164341 2.700424 3.627726 2.583756 45 H 4.097985 4.600119 3.801251 2.521766 3.093851 46 H 4.290360 7.312743 6.170772 2.632699 3.062786 47 H 4.443584 8.541669 6.760774 3.904557 2.515626 48 H 3.114262 7.776417 5.645526 3.731959 2.484139 36 37 38 39 40 36 H 0.000000 37 H 2.306190 0.000000 38 H 4.709973 2.464870 0.000000 39 H 6.292943 4.959580 4.301173 0.000000 40 H 4.751892 4.297530 4.959421 2.479880 0.000000 41 H 8.260563 8.870276 10.178160 7.461162 5.546005 42 H 11.070016 12.230289 13.939937 11.681345 9.573542 43 H 9.652062 11.092708 13.090088 11.586806 9.265049 44 H 5.958036 7.006974 8.971786 8.262603 6.071595 45 H 4.827686 5.469908 7.274717 6.601265 4.537775 46 H 5.805250 6.863074 8.440588 6.354933 4.010040 47 H 5.388763 6.970717 8.869175 7.527260 5.132125 48 H 6.710789 8.106394 9.919717 8.072583 5.681658 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479967 5.961039 4.502698 0.000000 45 H 4.552116 7.167961 6.064814 1.778415 0.000000 46 H 3.525010 6.483672 6.129871 4.755634 4.375152 47 H 4.897466 6.913623 6.022620 4.918731 4.847411 48 H 3.518080 5.187043 4.626100 4.443803 4.750878 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361367 0.0722603 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9197201802 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000003 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2396. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1438 954. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2396. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2397 623. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 A.U. after 1 cycles NFock= 1 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 -0.000000009 -0.000003508 -0.000001516 2 9 -0.000001032 -0.000001408 -0.000000314 3 9 0.000001358 0.000003425 0.000001130 4 8 0.000000541 0.000000980 0.000000278 5 7 -0.000002346 0.000000778 0.000001276 6 7 -0.000002493 0.000001733 0.000001429 7 7 -0.000002967 0.000002348 0.000002164 8 7 0.000000670 -0.000000801 -0.000000705 9 7 0.000001197 0.000001289 0.000000098 10 6 -0.000002952 0.000002546 0.000001955 11 6 -0.000002818 0.000001358 0.000001545 12 6 -0.000001498 -0.000000215 0.000000360 13 6 -0.000000140 -0.000000000 0.000000014 14 6 0.000000659 -0.000001157 -0.000000755 15 6 0.000002136 -0.000000893 -0.000001074 16 6 0.000000589 -0.000001836 -0.000000896 17 6 -0.000000024 -0.000003161 -0.000001395 18 6 0.000000427 -0.000001722 -0.000001026 19 6 0.000001247 0.000000570 0.000000165 20 6 0.000000595 -0.000001166 -0.000000605 21 6 0.000000018 -0.000001791 -0.000000821 22 6 0.000000102 -0.000001126 -0.000000573 23 6 0.000000886 0.000000106 -0.000000284 24 6 0.000001490 0.000000761 -0.000000218 25 6 0.000001264 0.000000150 -0.000000397 26 6 0.000000061 0.000000529 0.000000212 27 6 0.000000672 0.000001754 0.000000582 28 6 0.000000733 0.000002249 0.000000731 29 6 0.000000281 0.000001490 0.000000606 30 6 -0.000000320 0.000000241 0.000000230 31 6 -0.000000415 -0.000000218 0.000000010 32 1 -0.000003221 0.000003289 0.000002463 33 1 -0.000002895 0.000001037 0.000001258 34 1 0.000000560 0.000000640 0.000000137 35 1 0.000000201 -0.000001936 -0.000000926 36 1 -0.000000083 -0.000003863 -0.000001726 37 1 -0.000000482 -0.000002756 -0.000001078 38 1 -0.000000177 -0.000001674 -0.000000659 39 1 0.000002002 0.000001700 0.000000152 40 1 0.000001683 0.000000610 -0.000000250 41 1 0.000001084 0.000002371 0.000000741 42 1 0.000000356 0.000001886 0.000000746 43 1 -0.000000746 -0.000000375 0.000000065 44 1 -0.000002088 -0.000000995 0.000000180 45 1 -0.000001713 -0.000000678 0.000000235 46 1 0.000002639 -0.000000178 -0.000000908 47 1 0.000002665 -0.000001787 -0.000001631 48 1 0.000002305 -0.000000598 -0.000001002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003863 RMS 0.000001445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000780 RMS 0.000000121 Search for a local minimum. Step number 100 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 100 Trust test= 0.00D+00 RLast= 7.81D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00102 0.00252 0.00298 0.00374 0.00698 Eigenvalues --- 0.00968 0.01009 0.01297 0.01497 0.01648 Eigenvalues --- 0.01725 0.01830 0.01920 0.02087 0.02102 Eigenvalues --- 0.02151 0.02161 0.02194 0.02199 0.02206 Eigenvalues --- 0.02208 0.02213 0.02228 0.02234 0.02243 Eigenvalues --- 0.02268 0.02273 0.02289 0.02319 0.02463 Eigenvalues --- 0.02491 0.02728 0.03079 0.03808 0.04604 Eigenvalues --- 0.04864 0.05113 0.05417 0.05536 0.05667 Eigenvalues --- 0.05679 0.06048 0.06617 0.06890 0.07566 Eigenvalues --- 0.07941 0.08435 0.08788 0.09527 0.12764 Eigenvalues --- 0.14431 0.15544 0.15951 0.15982 0.15987 Eigenvalues --- 0.16001 0.16004 0.16005 0.16010 0.16014 Eigenvalues --- 0.16039 0.16090 0.16255 0.17132 0.17582 Eigenvalues --- 0.18826 0.20209 0.21888 0.21975 0.22092 Eigenvalues --- 0.22566 0.22964 0.23379 0.23756 0.24172 Eigenvalues --- 0.24625 0.24654 0.24950 0.24987 0.25023 Eigenvalues --- 0.25144 0.25793 0.25981 0.26654 0.28003 Eigenvalues --- 0.29368 0.29563 0.29755 0.31033 0.32007 Eigenvalues --- 0.33319 0.34209 0.34338 0.34583 0.34657 Eigenvalues --- 0.34737 0.34948 0.35007 0.35444 0.35487 Eigenvalues --- 0.35496 0.35542 0.35562 0.35596 0.35655 Eigenvalues --- 0.35725 0.35869 0.36114 0.36309 0.38053 Eigenvalues --- 0.38823 0.40013 0.40634 0.42575 0.42675 Eigenvalues --- 0.43279 0.43885 0.45838 0.46152 0.46775 Eigenvalues --- 0.46981 0.47100 0.47291 0.47563 0.47777 Eigenvalues --- 0.48067 0.49431 0.50604 0.52387 0.52520 Eigenvalues --- 0.53490 0.54131 0.54431 0.56627 0.60081 Eigenvalues --- 0.65054 0.68485 1.30958 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-2.84426517D-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: -0.00722 1.00722 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 0.00000 0.00000 3.27811 R2 3.24509 0.00000 -0.00000 0.00000 0.00000 3.24509 R3 2.55847 0.00000 0.00000 -0.00000 0.00000 2.55847 R4 2.53827 0.00000 0.00000 -0.00000 0.00000 2.53827 R5 2.65472 0.00000 0.00000 -0.00000 0.00000 2.65472 R6 1.84069 0.00000 0.00000 0.00000 0.00000 1.84069 R7 2.54744 -0.00000 0.00000 -0.00000 0.00000 2.54744 R8 2.54279 0.00000 0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 -0.00000 -0.00000 0.00000 -0.00000 2.73856 R10 2.49345 -0.00000 0.00000 -0.00000 0.00000 2.49345 R11 2.56916 -0.00000 -0.00000 0.00000 -0.00000 2.56916 R12 2.49454 0.00000 0.00000 -0.00000 0.00000 2.49454 R13 2.45928 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000007 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-3.718972D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963047 7.943665 6.660943 2 9 0 -2.017629 10.800371 2.891127 3 9 0 2.343933 9.541034 -0.062673 4 8 0 1.107472 8.410677 4.434446 5 7 0 1.136141 11.165384 5.059629 6 7 0 2.178845 10.894601 5.869984 7 7 0 2.712397 12.542401 4.419272 8 7 0 -0.481839 7.355692 6.489843 9 7 0 3.710789 4.230000 12.044742 10 6 0 3.096917 11.744539 5.450731 11 6 0 1.473328 12.143701 4.199509 12 6 0 -0.086400 10.390978 5.135926 13 6 0 -0.045354 9.171869 4.179309 14 6 0 -1.329320 8.305112 4.363564 15 6 0 -1.300527 7.076314 3.444787 16 6 0 -1.461613 7.858344 5.796297 17 6 0 -2.194839 7.254285 8.033342 18 6 0 -0.875557 7.013308 7.768704 19 6 0 2.937356 4.702962 11.324597 20 6 0 0.107872 6.426482 8.697200 21 6 0 -0.142385 6.376803 10.074664 22 6 0 0.779894 5.809673 10.939794 23 6 0 1.975699 5.289829 10.430397 24 6 0 2.242063 5.342090 9.058062 25 6 0 1.310279 5.908297 8.200766 26 6 0 0.057530 9.665801 2.741239 27 6 0 1.171736 9.358331 1.961517 28 6 0 1.260272 9.850202 0.668265 29 6 0 0.278758 10.647973 0.102635 30 6 0 -0.837667 10.960970 0.871635 31 6 0 -0.925918 10.468049 2.162612 32 1 0 4.074867 11.795195 5.907732 33 1 0 0.791934 12.527180 3.452285 34 1 0 0.984176 7.984366 5.301529 35 1 0 -2.195666 8.924070 4.116265 36 1 0 -2.751491 7.048892 8.935547 37 1 0 -1.056064 6.799256 10.478830 38 1 0 0.585256 5.774286 12.005621 39 1 0 3.171120 4.938389 8.671754 40 1 0 1.505849 5.946560 7.135437 41 1 0 1.964095 8.743472 2.368315 42 1 0 0.391095 11.011744 -0.911546 43 1 0 -1.638646 11.580996 0.486646 44 1 0 -0.933323 11.037680 4.900444 45 1 0 -0.173310 10.049984 6.169142 46 1 0 -0.411202 6.478186 3.653666 47 1 0 -2.187137 6.460163 3.608854 48 1 0 -1.280100 7.382852 2.396575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823494 0.000000 3 F 8.713359 5.416095 0.000000 4 O 4.663101 4.225958 4.799023 0.000000 5 N 5.454083 3.844724 5.507744 2.824905 0.000000 6 N 5.981028 5.147122 6.087349 3.062433 1.348047 7 N 7.640950 5.267166 5.406644 4.432512 2.188793 8 N 2.555657 5.212985 7.462986 2.804204 4.379169 9 N 9.344340 12.640142 13.291534 9.064873 10.174486 10 C 7.254958 5.796689 5.984985 4.013149 2.081592 11 C 6.586379 3.962724 5.069322 3.758260 1.345588 12 C 4.073096 2.989376 5.801237 2.416401 1.449184 13 C 4.022427 2.863792 4.882559 1.404818 2.478910 14 C 2.842122 2.977945 5.883185 2.440107 3.839812 15 C 3.722893 3.832672 5.626651 2.925476 5.026486 16 C 1.734703 4.171892 7.186178 2.959714 4.269370 17 C 1.717227 6.248880 9.559034 5.019417 5.935916 18 C 2.539747 6.279883 8.836570 4.123387 5.350304 19 C 8.189419 11.526217 12.386647 8.035534 9.179167 20 C 3.984812 7.573582 9.562206 4.807005 6.061885 21 C 4.697306 8.642204 10.906867 6.124610 7.050937 22 C 6.072240 9.874930 11.722779 7.013707 7.961588 23 C 6.755949 10.156443 11.327527 6.815053 8.004509 24 C 6.293453 9.271941 10.041380 5.664040 7.149915 25 C 4.977459 7.949819 9.085684 4.526390 6.126503 26 C 5.239629 2.369810 3.620101 2.354711 2.964301 27 C 6.417345 3.621561 2.346225 2.649067 3.586782 28 C 7.575190 4.072907 1.343195 4.034811 4.585760 29 C 7.799614 3.615565 2.348954 4.945387 5.057135 30 C 6.865672 2.344451 3.607177 4.793869 4.634328 31 C 5.545934 1.353885 4.062410 3.678136 3.623683 32 H 8.058153 6.870814 6.612345 4.736134 3.122827 33 H 6.738247 3.345207 4.866281 4.243795 2.134601 34 H 4.174952 4.769775 5.748636 0.974052 3.193820 35 H 2.832923 2.247925 6.200978 3.357905 4.124847 36 H 2.453406 7.151724 10.636826 6.083252 6.861627 37 H 4.418430 8.631730 11.410548 6.619074 7.296340 38 H 6.772167 10.728958 12.764210 8.034050 8.809893 39 H 7.120608 9.731474 9.907512 5.854076 7.480913 40 H 4.917784 7.347689 8.089216 3.677761 5.628657 41 H 6.583546 4.512016 2.586519 2.261295 3.714073 42 H 8.832098 4.506323 2.587884 5.988186 6.019437 43 H 7.287396 2.556273 4.508229 5.759966 5.365105 44 H 4.097812 2.295515 6.132934 3.359039 2.079503 45 H 3.530025 3.835359 6.740256 2.708671 2.046900 46 H 4.207524 4.673688 5.548242 2.578858 5.132332 47 H 3.481100 4.402416 6.595640 3.916702 5.940373 48 H 4.618620 3.531001 4.882547 3.303005 5.218968 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470721 6.433689 0.000000 9 N 9.213652 11.324336 7.629219 0.000000 10 C 1.319479 1.359539 5.757537 10.016292 0.000000 11 C 2.201929 1.320056 5.656266 11.365763 2.088283 12 C 2.433889 3.602149 3.347002 10.005400 3.473434 13 C 3.282263 4.361566 2.971125 10.019765 4.255469 14 C 4.613239 5.856039 2.478041 10.050360 5.709918 15 C 5.706744 6.850641 3.165544 10.352489 6.719647 16 C 4.741016 6.423313 1.301393 8.886039 6.000178 17 C 6.087786 8.068868 2.308038 7.753326 7.405062 18 C 5.291403 7.393441 1.381205 6.860457 6.598340 19 C 8.286407 10.449446 6.488661 1.157800 9.171236 20 C 5.678571 7.904978 2.466499 5.386240 6.910549 21 C 6.593781 8.840127 3.731541 4.830830 7.790150 22 C 7.315499 9.569817 4.876906 3.508051 8.409580 23 C 7.228562 9.448606 5.082839 2.596128 8.229064 24 C 6.402985 8.578115 4.250881 3.509153 7.398308 25 C 5.572270 7.763825 2.869477 4.832729 6.694513 26 C 3.974792 4.258983 4.436164 11.377583 4.571693 27 C 4.318624 4.307261 5.220212 11.593877 4.644882 28 C 5.384462 4.840110 6.568737 12.923464 5.462029 29 C 6.077292 5.305169 7.225929 13.985104 6.143827 30 C 5.838429 5.262092 6.684976 13.814222 6.087944 31 C 4.854494 4.757393 5.348729 12.572541 5.350174 32 H 2.099379 2.151779 6.388396 9.748211 1.080648 33 H 3.230186 2.150226 6.131357 12.296065 3.149486 34 H 3.196849 4.953868 1.989100 8.185389 4.315650 35 H 5.108314 6.105179 3.321277 10.944461 6.143881 36 H 6.963862 8.968247 3.350659 7.705472 8.270243 37 H 6.962611 9.159872 4.068338 5.637024 8.184428 38 H 8.148816 10.386761 5.836381 3.486446 9.215148 39 H 6.656650 8.724393 4.893690 3.488568 7.530217 40 H 5.151447 7.234530 2.520585 5.648859 6.243900 41 H 4.115236 4.381580 4.989541 10.819224 4.448705 42 H 7.014194 6.012401 8.301161 14.995926 6.952483 43 H 6.635112 5.943183 7.431673 14.705209 6.862539 44 H 3.262832 3.973284 4.035723 10.906570 4.128596 45 H 2.517043 4.195413 2.730796 9.136799 3.752601 46 H 5.578991 6.864235 2.969664 9.615367 6.578056 47 H 6.621084 7.852123 3.465561 10.532016 7.696647 48 H 6.030030 6.830248 4.170468 11.310905 6.892784 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337453 1.550170 0.000000 14 C 4.755683 2.547985 1.560060 0.000000 15 C 5.826001 3.914211 2.550751 1.534577 0.000000 16 C 5.433958 2.956609 2.519085 1.506594 2.483368 17 C 7.215270 4.762287 4.811547 3.914158 4.678280 18 C 6.676627 4.354646 4.269938 3.670100 4.345208 19 C 10.405521 8.932876 8.939956 8.923900 9.256558 20 C 7.401371 5.332695 5.288853 4.937122 5.476652 21 C 8.389582 6.364579 6.525107 6.143603 6.766527 22 C 9.275354 7.444710 7.595363 7.343215 7.880842 23 C 9.276417 7.635798 7.630923 7.538008 7.919845 24 C 8.393950 6.804128 6.610727 6.600954 6.860491 25 C 7.410595 5.606995 5.353574 5.237970 5.549767 26 C 3.204844 2.506216 1.524008 2.531158 3.007447 27 C 3.585785 3.567371 2.536667 3.624139 3.676925 28 C 4.216067 4.697442 3.806866 4.769542 4.686280 29 C 4.522011 5.053059 4.347782 5.121565 5.140123 30 C 4.220699 4.367318 3.843092 4.414620 4.682510 31 C 3.565550 3.090522 2.553928 3.112108 3.645294 32 H 3.131690 4.459109 5.181264 6.615917 7.564971 33 H 1.081526 2.858230 3.533798 4.812068 5.838697 34 H 4.330564 2.639192 1.931184 2.516927 3.080896 35 H 4.882056 2.764150 2.165461 1.093078 2.160176 36 H 8.138565 5.719210 5.869583 4.950120 5.679304 37 H 8.625010 6.510556 6.806966 6.303868 7.043742 38 H 10.114025 8.304076 8.555255 8.274764 8.862242 39 H 8.648699 7.269404 6.960612 7.081616 7.203301 40 H 6.857499 5.127002 4.641932 4.613484 4.772106 41 H 3.893030 3.818177 2.738816 3.875534 3.820467 42 H 5.345600 6.097972 5.430693 6.173529 6.109568 43 H 4.877128 5.043948 4.688095 5.085035 5.399729 44 H 2.739811 1.091309 2.188556 2.812824 4.236295 45 H 3.312782 1.091497 2.178737 2.764245 4.187534 46 H 5.995621 4.196728 2.768768 2.164384 1.091919 47 H 6.786051 4.711300 3.502286 2.170087 1.092080 48 H 5.787714 4.240022 2.811285 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737537 6.609162 5.702664 0.000000 20 C 3.595657 2.535437 1.474314 4.228441 0.000000 21 C 4.715905 3.024820 2.502026 3.721408 1.400894 22 C 5.973020 4.402658 3.774264 2.455102 2.421011 23 C 6.315638 5.195994 4.264347 1.438328 2.790114 24 C 5.539663 4.938891 3.764966 2.455422 2.420930 25 C 4.155424 3.758399 2.487088 3.722705 1.400266 26 C 3.861097 6.236580 5.760362 10.324592 6.780058 27 C 4.887742 7.254509 6.588927 10.604581 7.422733 28 C 6.137823 8.539376 7.938890 11.952577 8.804186 29 C 6.574854 8.973958 8.562234 12.974735 9.576886 30 C 5.853878 8.177498 7.947014 12.754524 9.093684 31 C 4.505685 6.812042 6.585290 11.493611 7.752666 32 H 6.794397 8.027907 7.129961 8.996451 7.234726 33 H 5.689542 7.596731 7.198248 11.304624 8.074378 34 H 2.498512 4.254639 3.238597 7.131611 3.837381 35 H 2.120639 4.258130 4.328280 9.804372 5.703437 36 H 3.489110 1.079825 2.209506 6.601054 2.936010 37 H 4.817910 2.735740 2.724553 4.588809 2.160536 38 H 6.862119 5.069351 4.649797 2.672808 3.405716 39 H 6.185193 5.879155 4.636419 2.673509 3.405666 40 H 3.775453 4.026347 2.685157 4.598349 2.150295 41 H 4.926459 7.183798 6.342026 9.873599 6.990622 42 H 7.640131 10.040745 9.640468 14.000263 10.650485 43 H 6.487053 8.716788 8.629857 13.627484 9.850509 44 H 3.345119 5.071543 4.942249 9.817360 6.063216 45 H 2.569441 3.921448 3.503306 8.052677 4.427178 46 H 2.756640 4.792207 4.175585 8.556134 5.070438 47 H 2.695589 4.495195 4.396654 9.427665 5.582066 48 H 3.437608 5.711954 5.399999 10.231242 6.522192 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428474 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039689 9.088885 9.052716 7.960459 6.744972 27 C 8.742973 9.662089 9.429794 8.224156 7.130930 28 C 10.124836 11.048120 10.798522 9.574742 8.501747 29 C 10.856410 11.878733 11.758061 10.592764 9.439720 30 C 10.305035 11.424543 11.465026 10.395871 9.157475 31 C 8.941632 10.082122 10.177899 9.157445 7.889945 32 H 8.031657 8.485574 8.196389 7.411229 6.896124 33 H 9.086033 10.059216 10.122974 9.227845 8.162498 34 H 5.161029 6.046573 5.877835 4.761874 3.580780 35 H 6.797577 8.069322 8.395014 7.546216 6.170064 36 H 2.925187 4.245391 5.260723 5.278614 4.282386 37 H 1.084724 2.136002 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875114 3.408974 2.155312 1.084138 2.150646 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332239 9.136726 8.770688 7.509953 6.517913 42 H 11.935832 12.948627 12.801990 11.617406 10.484479 43 H 11.011472 12.183013 12.309365 11.289509 10.019148 44 H 7.008703 8.169511 8.490029 7.733603 6.498958 45 H 5.361559 6.453522 6.740595 6.028611 4.845834 46 H 6.427422 7.413047 7.282415 6.126828 4.895343 47 H 6.781936 7.935307 8.076654 7.110680 5.798460 48 H 7.826850 8.927769 8.917583 7.806776 6.524800 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540757 5.471662 6.257552 7.030342 7.084574 33 H 3.038490 3.522533 3.890542 3.874909 3.430505 34 H 3.200153 3.616440 5.002471 5.883955 5.639437 35 H 2.741852 4.021308 4.968897 5.020343 4.064572 36 H 7.287541 8.328404 9.606744 10.007804 9.164811 37 H 8.326313 9.168238 10.531898 11.147188 10.472142 38 H 10.062363 10.680513 12.066664 12.865763 12.364952 39 H 8.198407 8.280139 9.582958 10.695556 10.638783 40 H 5.936274 6.206550 7.557979 8.548061 8.358923 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166665 1.083613 44 H 2.743357 3.986073 4.912567 4.963868 4.030675 45 H 3.457080 4.471201 5.688121 6.112648 5.416166 46 H 3.348600 3.696525 4.803846 5.520235 5.293102 47 H 4.008416 4.732349 5.658981 5.992659 5.437895 48 H 2.668315 3.178568 3.940605 4.284066 3.914603 31 32 33 34 35 31 C 0.000000 32 H 6.387104 0.000000 33 H 2.975617 4.164453 0.000000 34 H 4.435081 4.943912 4.908545 0.000000 35 H 2.795155 7.125467 4.727475 3.521262 0.000000 36 H 7.803589 8.848401 8.522538 5.294941 5.201030 37 H 9.090460 8.495928 9.251840 5.689597 6.804099 38 H 11.009082 9.252728 10.899718 7.070250 8.938489 39 H 9.472687 7.447977 9.512788 5.041738 8.089531 40 H 7.147471 6.504893 7.574948 2.790701 5.628692 41 H 3.371744 5.127947 4.106750 3.184373 4.515701 42 H 3.388299 7.790155 4.636834 6.936790 6.027321 43 H 2.134360 7.878977 3.949430 6.557289 4.532511 44 H 2.796473 5.164341 2.700424 3.627726 2.583756 45 H 4.097985 4.600119 3.801251 2.521766 3.093850 46 H 4.290359 7.312743 6.170771 2.632700 3.062786 47 H 4.443584 8.541668 6.760774 3.904558 2.515627 48 H 3.114261 7.776417 5.645526 3.731960 2.484139 36 37 38 39 40 36 H 0.000000 37 H 2.306190 0.000000 38 H 4.709973 2.464870 0.000000 39 H 6.292943 4.959580 4.301173 0.000000 40 H 4.751892 4.297530 4.959422 2.479880 0.000000 41 H 8.260563 8.870276 10.178160 7.461160 5.546004 42 H 11.070017 12.230290 13.939937 11.681344 9.573541 43 H 9.652063 11.092708 13.090088 11.586806 9.265049 44 H 5.958038 7.006975 8.971786 8.262602 6.071594 45 H 4.827687 5.469908 7.274717 6.601264 4.537773 46 H 5.805249 6.863075 8.440589 6.354936 4.010042 47 H 5.388762 6.970716 8.869176 7.527262 5.132127 48 H 6.710788 8.106394 9.919718 8.072585 5.681660 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479967 5.961039 4.502697 0.000000 45 H 4.552116 7.167961 6.064814 1.778415 0.000000 46 H 3.525009 6.483671 6.129870 4.755634 4.375152 47 H 4.897466 6.913623 6.022620 4.918731 4.847411 48 H 3.518081 5.187043 4.626099 4.443803 4.750878 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361367 0.0722603 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9197414283 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 3.76D-15 for 1106 588. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3115. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1278 224. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 A.U. after 1 cycles NFock= 1 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 -0.000003332 -0.000001527 2 9 -0.000001037 -0.000001438 -0.000000329 3 9 0.000001355 0.000003449 0.000001135 4 8 0.000000532 0.000001022 0.000000304 5 7 -0.000002248 0.000000864 0.000001045 6 7 -0.000002325 0.000001606 0.000001476 7 7 -0.000003318 0.000002525 0.000002060 8 7 0.000000638 -0.000001111 -0.000000684 9 7 0.000001231 0.000001150 0.000000180 10 6 -0.000002959 0.000002519 0.000002124 11 6 -0.000002799 0.000001372 0.000001516 12 6 -0.000001600 -0.000000313 0.000000373 13 6 -0.000000046 0.000000027 0.000000016 14 6 0.000000635 -0.000001230 -0.000000760 15 6 0.000002174 -0.000000929 -0.000001089 16 6 0.000000433 -0.000001734 -0.000000984 17 6 0.000000120 -0.000003026 -0.000001385 18 6 0.000000438 -0.000001791 -0.000000896 19 6 0.000000962 0.000000813 -0.000000134 20 6 0.000000584 -0.000001119 -0.000000731 21 6 0.000000083 -0.000001736 -0.000000797 22 6 0.000000302 -0.000001182 -0.000000603 23 6 0.000000976 0.000000039 -0.000000212 24 6 0.000001414 0.000000680 -0.000000046 25 6 0.000001265 0.000000096 -0.000000331 26 6 0.000000094 0.000000526 0.000000211 27 6 0.000000674 0.000001797 0.000000600 28 6 0.000000776 0.000002215 0.000000763 29 6 0.000000261 0.000001481 0.000000584 30 6 -0.000000358 0.000000226 0.000000206 31 6 -0.000000422 -0.000000216 0.000000051 32 1 -0.000003189 0.000003321 0.000002481 33 1 -0.000002829 0.000000978 0.000001351 34 1 0.000000569 0.000000646 0.000000110 35 1 0.000000186 -0.000001944 -0.000000935 36 1 -0.000000089 -0.000003822 -0.000001698 37 1 -0.000000491 -0.000002710 -0.000001065 38 1 -0.000000188 -0.000001643 -0.000000700 39 1 0.000001945 0.000001682 0.000000139 40 1 0.000001675 0.000000591 -0.000000263 41 1 0.000001079 0.000002393 0.000000739 42 1 0.000000351 0.000001881 0.000000734 43 1 -0.000000755 -0.000000390 0.000000057 44 1 -0.000002078 -0.000001011 0.000000199 45 1 -0.000001692 -0.000000671 0.000000229 46 1 0.000002626 -0.000000162 -0.000000890 47 1 0.000002663 -0.000001785 -0.000001635 48 1 0.000002318 -0.000000605 -0.000000992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003822 RMS 0.000001442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000258 RMS 0.000000051 Search for a local minimum. Step number 101 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 101 DE= -2.91D-11 DEPred=-3.72D-12 R= 7.83D+00 Trust test= 7.83D+00 RLast= 4.82D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 1 Eigenvalues --- 0.00110 0.00280 0.00340 0.00426 0.00693 Eigenvalues --- 0.00864 0.01031 0.01318 0.01393 0.01639 Eigenvalues --- 0.01701 0.01822 0.01922 0.02100 0.02117 Eigenvalues --- 0.02153 0.02161 0.02189 0.02198 0.02199 Eigenvalues --- 0.02212 0.02222 0.02223 0.02234 0.02241 Eigenvalues --- 0.02267 0.02273 0.02291 0.02322 0.02455 Eigenvalues --- 0.02488 0.02708 0.03083 0.03712 0.04572 Eigenvalues --- 0.04865 0.05242 0.05368 0.05514 0.05620 Eigenvalues --- 0.05667 0.05998 0.06645 0.06951 0.07240 Eigenvalues --- 0.07877 0.08478 0.08688 0.09469 0.12425 Eigenvalues --- 0.14862 0.15573 0.15893 0.15970 0.15987 Eigenvalues --- 0.15992 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16017 0.16089 0.16211 0.17114 0.17833 Eigenvalues --- 0.18814 0.19143 0.21873 0.22016 0.22110 Eigenvalues --- 0.22823 0.22978 0.23483 0.23688 0.23956 Eigenvalues --- 0.24591 0.24682 0.24891 0.24974 0.25004 Eigenvalues --- 0.25151 0.25631 0.25932 0.26225 0.27832 Eigenvalues --- 0.29368 0.29616 0.30159 0.31054 0.31730 Eigenvalues --- 0.33132 0.34132 0.34363 0.34516 0.34645 Eigenvalues --- 0.34744 0.34858 0.34954 0.35410 0.35490 Eigenvalues --- 0.35499 0.35532 0.35563 0.35584 0.35671 Eigenvalues --- 0.35700 0.35824 0.36106 0.36276 0.37780 Eigenvalues --- 0.38365 0.39611 0.40343 0.42381 0.42581 Eigenvalues --- 0.43215 0.43971 0.45840 0.45896 0.46293 Eigenvalues --- 0.46837 0.46941 0.47159 0.47506 0.47800 Eigenvalues --- 0.48046 0.49154 0.50394 0.52260 0.52494 Eigenvalues --- 0.53510 0.54092 0.54316 0.56576 0.60026 Eigenvalues --- 0.64987 0.67993 1.30203 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-6.74560748D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.67990 0.32010 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000732 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 -0.00000 -0.00000 0.00000 0.00000 3.27811 R2 3.24509 0.00000 -0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 -0.00000 -0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 -0.00000 -0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 0.00000 -0.00000 0.00000 0.00000 2.65472 R6 1.84069 -0.00000 -0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 0.00000 -0.00000 0.00000 0.00000 2.54744 R8 2.54279 -0.00000 0.00000 0.00000 0.00000 2.54279 R9 2.73856 0.00000 0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 0.00000 -0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 0.00000 0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 -0.00000 -0.00000 0.00000 0.00000 2.49454 R13 2.45928 0.00000 0.00000 -0.00000 -0.00000 2.45928 R14 2.61010 0.00000 -0.00000 0.00000 0.00000 2.61010 R15 2.18792 0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 0.00000 -0.00000 -0.00000 -0.00000 2.04213 R17 2.04379 -0.00000 -0.00000 0.00000 0.00000 2.04379 R18 2.92940 0.00000 0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 -0.00000 -0.00000 0.00000 0.00000 2.06227 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.94809 0.00000 0.00000 0.00000 0.00000 2.94809 R22 2.87996 -0.00000 -0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 -0.00000 -0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 -0.00000 -0.00000 0.00000 0.00000 2.84705 R25 2.06562 -0.00000 -0.00000 -0.00000 -0.00000 2.06562 R26 2.06343 -0.00000 -0.00000 0.00000 0.00000 2.06343 R27 2.06373 -0.00000 -0.00000 0.00000 0.00000 2.06373 R28 2.06416 -0.00000 -0.00000 -0.00000 -0.00000 2.06416 R29 2.58320 0.00000 0.00000 0.00000 0.00000 2.58320 R30 2.04057 0.00000 -0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 -0.00000 0.00000 0.00000 0.00000 2.78605 R32 2.71805 -0.00000 -0.00000 -0.00000 -0.00000 2.71805 R33 2.64731 0.00000 0.00000 0.00000 0.00000 2.64731 R34 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R35 2.61895 0.00000 -0.00000 0.00000 0.00000 2.61895 R36 2.04983 0.00000 -0.00000 -0.00000 -0.00000 2.04983 R37 2.64540 -0.00000 0.00000 -0.00000 -0.00000 2.64540 R38 2.04852 -0.00000 -0.00000 -0.00000 -0.00000 2.04852 R39 2.64358 -0.00000 -0.00000 -0.00000 -0.00000 2.64358 R40 2.62105 -0.00000 0.00000 0.00000 0.00000 2.62105 R41 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63477 -0.00000 0.00000 -0.00000 -0.00000 2.63477 R44 2.63587 -0.00000 -0.00000 0.00000 0.00000 2.63587 R45 2.62003 -0.00000 -0.00000 0.00000 0.00000 2.62003 R46 2.04525 -0.00000 0.00000 0.00000 0.00000 2.04525 R47 2.61831 0.00000 0.00000 -0.00000 -0.00000 2.61831 R48 2.62919 0.00000 -0.00000 0.00000 0.00000 2.62919 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 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D97 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D98 -3.13421 0.00000 0.00000 0.00000 0.00000 -3.13421 D99 3.13807 -0.00000 -0.00000 -0.00000 -0.00000 3.13807 D100 0.00408 0.00000 0.00000 0.00000 0.00000 0.00408 D101 -3.11013 0.00000 -0.00000 0.00000 0.00000 -3.11013 D102 0.02546 -0.00000 -0.00000 0.00000 0.00000 0.02546 D103 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D104 3.13583 -0.00000 0.00000 -0.00000 -0.00000 3.13583 D105 -0.02050 -0.00000 0.00000 -0.00000 -0.00000 -0.02050 D106 3.10838 0.00000 0.00000 -0.00000 -0.00000 3.10838 D107 -3.13041 -0.00000 -0.00000 0.00000 0.00000 -3.13041 D108 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D109 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14065 D110 0.00121 -0.00000 -0.00000 -0.00000 -0.00000 0.00121 D111 0.00507 -0.00000 -0.00000 0.00000 0.00000 0.00507 D112 -3.13437 0.00000 -0.00000 0.00000 0.00000 -3.13437 D113 -3.14079 0.00000 -0.00000 0.00000 0.00000 -3.14078 D114 -0.00006 0.00000 -0.00000 0.00000 0.00000 -0.00006 D115 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D116 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D117 0.00006 0.00000 -0.00000 0.00000 0.00000 0.00006 D118 3.14050 0.00000 -0.00000 -0.00000 -0.00000 3.14050 D119 -3.14066 0.00000 -0.00000 0.00000 0.00000 -3.14065 D120 -0.00021 0.00000 -0.00000 0.00000 0.00000 -0.00021 D121 3.13044 0.00000 0.00000 -0.00000 -0.00000 3.13044 D122 0.00140 -0.00000 -0.00000 -0.00000 -0.00000 0.00140 D123 -0.01003 0.00000 0.00000 -0.00000 -0.00000 -0.01003 D124 -3.13907 -0.00000 -0.00000 0.00000 0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-6.130663D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963046 7.943671 6.660948 2 9 0 -2.017633 10.800365 2.891121 3 9 0 2.343938 9.541036 -0.062667 4 8 0 1.107471 8.410684 4.434451 5 7 0 1.136138 11.165390 5.059627 6 7 0 2.178838 10.894612 5.869989 7 7 0 2.712401 12.542395 4.419263 8 7 0 -0.481839 7.355696 6.489846 9 7 0 3.710788 4.229985 12.044735 10 6 0 3.096915 11.744543 5.450732 11 6 0 1.473332 12.143698 4.199499 12 6 0 -0.086404 10.390985 5.135923 13 6 0 -0.045355 9.171873 4.179311 14 6 0 -1.329321 8.305115 4.363567 15 6 0 -1.300526 7.076316 3.444791 16 6 0 -1.461613 7.858348 5.796300 17 6 0 -2.194838 7.254289 8.033346 18 6 0 -0.875556 7.013311 7.768707 19 6 0 2.937355 4.702950 11.324592 20 6 0 0.107873 6.426483 8.697202 21 6 0 -0.142386 6.376796 10.074665 22 6 0 0.779893 5.809663 10.939793 23 6 0 1.975700 5.289822 10.430395 24 6 0 2.242065 5.342091 9.058060 25 6 0 1.310281 5.908302 8.200767 26 6 0 0.057529 9.665801 2.741240 27 6 0 1.171738 9.358333 1.961520 28 6 0 1.260275 9.850201 0.668267 29 6 0 0.278760 10.647968 0.102633 30 6 0 -0.837668 10.960963 0.871630 31 6 0 -0.925921 10.468044 2.162608 32 1 0 4.074862 11.795200 5.907736 33 1 0 0.791943 12.527170 3.452267 34 1 0 0.984175 7.984375 5.301535 35 1 0 -2.195667 8.924071 4.116268 36 1 0 -2.751489 7.048896 8.935551 37 1 0 -1.056065 6.799246 10.478833 38 1 0 0.585254 5.774269 12.005619 39 1 0 3.171123 4.938393 8.671751 40 1 0 1.505852 5.946571 7.135438 41 1 0 1.964098 8.743478 2.368321 42 1 0 0.391098 11.011737 -0.911547 43 1 0 -1.638648 11.580986 0.486639 44 1 0 -0.933326 11.037687 4.900437 45 1 0 -0.173317 10.049995 6.169141 46 1 0 -0.411200 6.478189 3.653671 47 1 0 -2.187135 6.460163 3.608861 48 1 0 -1.280101 7.382852 2.396580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823495 0.000000 3 F 8.713361 5.416095 0.000000 4 O 4.663100 4.225958 4.799023 0.000000 5 N 5.454083 3.844728 5.507740 2.824902 0.000000 6 N 5.981023 5.147126 6.087350 3.062433 1.348047 7 N 7.640950 5.267173 5.406627 4.432502 2.188793 8 N 2.555656 5.212987 7.462986 2.804203 4.379171 9 N 9.344340 12.640149 13.291528 9.064873 10.174497 10 C 7.254955 5.796695 5.984979 4.013144 2.081592 11 C 6.586381 3.962731 5.069306 3.758251 1.345588 12 C 4.073097 2.989377 5.801234 2.416401 1.449184 13 C 4.022427 2.863791 4.882559 1.404818 2.478909 14 C 2.842122 2.977943 5.883186 2.440107 3.839812 15 C 3.722894 3.832667 5.626654 2.925477 5.026485 16 C 1.734703 4.171893 7.186178 2.959713 4.269370 17 C 1.717227 6.248883 9.559034 5.019416 5.935918 18 C 2.539747 6.279886 8.836569 4.123386 5.350307 19 C 8.189419 11.526223 12.386642 8.035534 9.179177 20 C 3.984812 7.573585 9.562203 4.807005 6.061891 21 C 4.697306 8.642212 10.906866 6.124611 7.050948 22 C 6.072240 9.874937 11.722777 7.013708 7.961600 23 C 6.755950 10.156449 11.327523 6.815053 8.004518 24 C 6.293453 9.271943 10.041373 5.664038 7.149919 25 C 4.977458 7.949820 9.085678 4.526387 6.126505 26 C 5.239630 2.369810 3.620100 2.354710 2.964301 27 C 6.417346 3.621561 2.346225 2.649067 3.586779 28 C 7.575191 4.072908 1.343195 4.034811 4.585757 29 C 7.799616 3.615565 2.348954 4.945386 5.057134 30 C 6.865674 2.344451 3.607177 4.793869 4.634330 31 C 5.545936 1.353885 4.062410 3.678136 3.623685 32 H 8.058148 6.870820 6.612342 4.736130 3.122827 33 H 6.738252 3.345214 4.866256 4.243784 2.134601 34 H 4.174950 4.769775 5.748636 0.974052 3.193817 35 H 2.832923 2.247923 6.200981 3.357905 4.124847 36 H 2.453406 7.151727 10.636827 6.083251 6.861630 37 H 4.418431 8.631741 11.410551 6.619077 7.296353 38 H 6.772167 10.728968 12.764209 8.034052 8.809908 39 H 7.120607 9.731474 9.907503 5.854073 7.480915 40 H 4.917784 7.347686 8.089207 3.677756 5.628654 41 H 6.583547 4.512016 2.586519 2.261295 3.714068 42 H 8.832100 4.506323 2.587884 5.988185 6.019436 43 H 7.287399 2.556273 4.508229 5.759966 5.365108 44 H 4.097817 2.295516 6.132930 3.359039 2.079503 45 H 3.530024 3.835358 6.740255 2.708673 2.046900 46 H 4.207525 4.673683 5.548242 2.578858 5.132330 47 H 3.481101 4.402412 6.595644 3.916702 5.940372 48 H 4.618621 3.530994 4.882552 3.303007 5.218968 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470721 6.433687 0.000000 9 N 9.213664 11.324344 7.629219 0.000000 10 C 1.319479 1.359539 5.757535 10.016302 0.000000 11 C 2.201929 1.320056 5.656266 11.365773 2.088283 12 C 2.433889 3.602149 3.347007 10.005412 3.473433 13 C 3.282264 4.361562 2.971126 10.019769 4.255467 14 C 4.613239 5.856036 2.478041 10.050359 5.709916 15 C 5.706745 6.850635 3.165543 10.352483 6.719644 16 C 4.741014 6.423311 1.301393 8.886039 6.000175 17 C 6.087783 8.068870 2.308038 7.753326 7.405060 18 C 5.291403 7.393442 1.381205 6.860457 6.598339 19 C 8.286417 10.449453 6.488661 1.157800 9.171244 20 C 5.678574 7.904980 2.466498 5.386240 6.910550 21 C 6.593788 8.840136 3.731542 4.830830 7.790156 22 C 7.315508 9.569827 4.876906 3.508051 8.409589 23 C 7.228571 9.448611 5.082839 2.596128 8.229070 24 C 6.402990 8.578114 4.250880 3.509153 7.398308 25 C 5.572271 7.763821 2.869476 4.832729 6.694510 26 C 3.974796 4.258979 4.436164 11.377584 4.571693 27 C 4.318626 4.307249 5.220211 11.593875 4.644878 28 C 5.384465 4.840098 6.568736 12.923462 5.462027 29 C 6.077296 5.305163 7.225929 13.985103 6.143828 30 C 5.838433 5.262093 6.684977 13.814224 6.087948 31 C 4.854499 4.757395 5.348730 12.572545 5.350178 32 H 2.099379 2.151779 6.388393 9.748219 1.080648 33 H 3.230186 2.150226 6.131358 12.296074 3.149486 34 H 3.196848 4.953859 1.989099 8.185390 4.315645 35 H 5.108313 6.105179 3.321277 10.944462 6.143881 36 H 6.963859 8.968249 3.350659 7.705473 8.270241 37 H 6.962619 9.159885 4.068340 5.637024 8.184437 38 H 8.148827 10.386775 5.836382 3.486446 9.215159 39 H 6.656654 8.724387 4.893689 3.488567 7.530215 40 H 5.151444 7.234519 2.520583 5.648859 6.243892 41 H 4.115236 4.381563 4.989540 10.819220 4.448698 42 H 7.014198 6.012396 8.301161 14.995925 6.952485 43 H 6.635117 5.943187 7.431674 14.705212 6.862545 44 H 3.262831 3.973286 4.035731 10.906585 4.128596 45 H 2.517042 4.195414 2.730803 9.136815 3.752601 46 H 5.578991 6.864227 2.969662 9.615360 6.578052 47 H 6.621084 7.852118 3.465558 10.532007 7.696644 48 H 6.030032 6.830242 4.170466 11.310899 6.892783 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337448 1.550170 0.000000 14 C 4.755680 2.547985 1.560060 0.000000 15 C 5.825996 3.914211 2.550751 1.534577 0.000000 16 C 5.433958 2.956611 2.519085 1.506594 2.483368 17 C 7.215273 4.762291 4.811547 3.914158 4.678280 18 C 6.676630 4.354652 4.269940 3.670101 4.345206 19 C 10.405529 8.932888 8.939959 8.923900 9.256552 20 C 7.401375 5.332703 5.288854 4.937122 5.476649 21 C 8.389594 6.364591 6.525111 6.143604 6.766524 22 C 9.275366 7.444722 7.595368 7.343215 7.880838 23 C 9.276424 7.635808 7.630926 7.538007 7.919841 24 C 8.393951 6.804135 6.610727 6.600952 6.860486 25 C 7.410593 5.607000 5.353574 5.237968 5.549763 26 C 3.204839 2.506216 1.524008 2.531159 3.007446 27 C 3.585772 3.567369 2.536667 3.624140 3.676926 28 C 4.216055 4.697440 3.806866 4.769543 4.686281 29 C 4.522004 5.053058 4.347782 5.121566 5.140123 30 C 4.220698 4.367318 3.843092 4.414620 4.682508 31 C 3.565551 3.090522 2.553927 3.112108 3.645291 32 H 3.131690 4.459109 5.181263 6.615915 7.564969 33 H 1.081526 2.858230 3.533791 4.812065 5.838690 34 H 4.330557 2.639193 1.931184 2.516927 3.080897 35 H 4.882057 2.764150 2.165461 1.093078 2.160176 36 H 8.138569 5.719214 5.869584 4.950120 5.679304 37 H 8.625025 6.510570 6.806972 6.303871 7.043740 38 H 10.114041 8.304090 8.555261 8.274765 8.862238 39 H 8.648696 7.269409 6.960610 7.081614 7.203295 40 H 6.857490 5.127002 4.641929 4.613481 4.772102 41 H 3.893014 3.818175 2.738816 3.875536 3.820470 42 H 5.345592 6.097970 5.430693 6.173530 6.109568 43 H 4.877130 5.043948 4.688095 5.085035 5.399726 44 H 2.739813 1.091309 2.188556 2.812826 4.236296 45 H 3.312783 1.091497 2.178737 2.764244 4.187535 46 H 5.995613 4.196729 2.768767 2.164384 1.091919 47 H 6.786047 4.711300 3.502286 2.170087 1.092080 48 H 5.787708 4.240021 2.811285 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737537 6.609163 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715906 3.024820 2.502026 3.721409 1.400894 22 C 5.973021 4.402659 3.774264 2.455102 2.421011 23 C 6.315638 5.195994 4.264347 1.438328 2.790114 24 C 5.539663 4.938891 3.764966 2.455422 2.420930 25 C 4.155423 3.758400 2.487087 3.722704 1.400266 26 C 3.861097 6.236580 5.760363 10.324593 6.780059 27 C 4.887743 7.254509 6.588927 10.604580 7.422732 28 C 6.137824 8.539377 7.938889 11.952575 8.804184 29 C 6.574855 8.973959 8.562234 12.974734 9.576886 30 C 5.853879 8.177500 7.947016 12.754526 9.093686 31 C 4.505685 6.812044 6.585291 11.493614 7.752668 32 H 6.794393 8.027903 7.129958 8.996458 7.234725 33 H 5.689543 7.596737 7.198253 11.304632 8.074384 34 H 2.498510 4.254637 3.238595 7.131611 3.837380 35 H 2.120639 4.258131 4.328280 9.804373 5.703437 36 H 3.489110 1.079825 2.209507 6.601055 2.936011 37 H 4.817912 2.735740 2.724553 4.588809 2.160536 38 H 6.862120 5.069351 4.649797 2.672808 3.405716 39 H 6.185192 5.879155 4.636419 2.673508 3.405666 40 H 3.775451 4.026347 2.685157 4.598349 2.150295 41 H 4.926459 7.183797 6.342025 9.873595 6.990620 42 H 7.640132 10.040747 9.640469 14.000262 10.650485 43 H 6.487054 8.716791 8.629860 13.627487 9.850511 44 H 3.345124 5.071551 4.942258 9.817374 6.063227 45 H 2.569442 3.921451 3.503313 8.052692 4.427189 46 H 2.756640 4.792207 4.175584 8.556128 5.070435 47 H 2.695588 4.495194 4.396650 9.427657 5.582061 48 H 3.437607 5.711953 5.399997 10.231237 6.522189 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428474 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039692 9.088888 9.052717 7.960458 6.744970 27 C 8.742975 9.662090 9.429792 8.224152 7.130926 28 C 10.124837 11.048120 10.798520 9.574737 8.501742 29 C 10.856413 11.878736 11.758061 10.592760 9.439716 30 C 10.305040 11.424548 11.465028 10.395870 9.157473 31 C 8.941638 10.082127 10.177902 9.157444 7.889943 32 H 8.031661 8.485580 8.196393 7.411227 6.896119 33 H 9.086046 10.059229 10.122982 9.227845 8.162496 34 H 5.161029 6.046574 5.877835 4.761873 3.580778 35 H 6.797579 8.069324 8.395015 7.546215 6.170062 36 H 2.925187 4.245391 5.260724 5.278615 4.282388 37 H 1.084724 2.136002 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875633 39 H 3.875114 3.408974 2.155312 1.084138 2.150646 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332239 9.136725 8.770685 7.509947 6.517908 42 H 11.935835 12.948629 12.801989 11.617402 10.484475 43 H 11.011478 12.183019 12.309368 11.289508 10.019146 44 H 7.008718 8.169528 8.490042 7.733612 6.498965 45 H 5.361574 6.453538 6.740609 6.028622 4.845843 46 H 6.427418 7.413042 7.282410 6.126822 4.895339 47 H 6.781930 7.935299 8.076647 7.110673 5.798454 48 H 7.826848 8.927765 8.917578 7.806772 6.524796 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540758 5.471660 6.257552 7.030345 7.084579 33 H 3.038480 3.522513 3.890521 3.874894 3.430499 34 H 3.200153 3.616440 5.002470 5.883954 5.639437 35 H 2.741853 4.021310 4.968900 5.020345 4.064574 36 H 7.287542 8.328404 9.606745 10.007805 9.164813 37 H 8.326319 9.168241 10.531902 11.147194 10.472150 38 H 10.062368 10.680515 12.066666 12.865767 12.364959 39 H 8.198403 8.280133 9.582951 10.695550 10.638780 40 H 5.936269 6.206543 7.557971 8.548054 8.358917 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166665 1.083613 44 H 2.743355 3.986070 4.912563 4.963865 4.030673 45 H 3.457080 4.471201 5.688120 6.112647 5.416165 46 H 3.348598 3.696524 4.803845 5.520233 5.293098 47 H 4.008416 4.732351 5.658983 5.992660 5.437894 48 H 2.668314 3.178571 3.940607 4.284066 3.914600 31 32 33 34 35 31 C 0.000000 32 H 6.387108 0.000000 33 H 2.975613 4.164453 0.000000 34 H 4.435081 4.943907 4.908537 0.000000 35 H 2.795156 7.125466 4.727476 3.521262 0.000000 36 H 7.803591 8.848397 8.522547 5.294939 5.201030 37 H 9.090468 8.495934 9.251858 5.689598 6.804103 38 H 11.009089 9.252738 10.899735 7.070251 8.938492 39 H 9.472684 7.447974 9.512783 5.041736 8.089530 40 H 7.147466 6.504884 7.574939 2.790697 5.628689 41 H 3.371744 5.127942 4.106728 3.184373 4.515704 42 H 3.388299 7.790158 4.636819 6.936790 6.027323 43 H 2.134360 7.878984 3.949429 6.557289 4.532512 44 H 2.796472 5.164342 2.700427 3.627728 2.583757 45 H 4.097985 4.600119 3.801253 2.521768 3.093848 46 H 4.290355 7.312739 6.170760 2.632702 3.062786 47 H 4.443582 8.541665 6.760769 3.904558 2.515627 48 H 3.114257 7.776417 5.645516 3.731962 2.484139 36 37 38 39 40 36 H 0.000000 37 H 2.306189 0.000000 38 H 4.709973 2.464869 0.000000 39 H 6.292944 4.959580 4.301173 0.000000 40 H 4.751893 4.297530 4.959421 2.479880 0.000000 41 H 8.260562 8.870278 10.178160 7.461153 5.545996 42 H 11.070019 12.230295 13.939941 11.681338 9.573534 43 H 9.652066 11.092718 13.090096 11.586802 9.265044 44 H 5.958047 7.006993 8.971804 8.262608 6.071596 45 H 4.827691 5.469924 7.274734 6.601273 4.537778 46 H 5.805249 6.863072 8.440584 6.354929 4.010038 47 H 5.388760 6.970711 8.869168 7.527255 5.132122 48 H 6.710787 8.106393 9.919714 8.072580 5.681656 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479964 5.961035 4.502696 0.000000 45 H 4.552116 7.167960 6.064813 1.778415 0.000000 46 H 3.525010 6.483668 6.129866 4.755635 4.375154 47 H 4.897469 6.913624 6.022618 4.918733 4.847411 48 H 3.518086 5.187043 4.626095 4.443802 4.750878 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361368 0.0722603 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9198016435 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000008 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2385. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 3492 3324. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2385. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2767 371. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 -0.000000001 -0.000003387 -0.000001517 2 9 -0.000001016 -0.000001416 -0.000000327 3 9 0.000001341 0.000003418 0.000001110 4 8 0.000000538 0.000001022 0.000000285 5 7 -0.000002176 0.000000758 0.000001223 6 7 -0.000002401 0.000001581 0.000001325 7 7 -0.000003187 0.000002516 0.000002253 8 7 0.000000637 -0.000001015 -0.000000709 9 7 0.000001187 0.000001263 0.000000141 10 6 -0.000002964 0.000002556 0.000002029 11 6 -0.000002821 0.000001414 0.000001505 12 6 -0.000001578 -0.000000241 0.000000356 13 6 -0.000000099 -0.000000067 0.000000004 14 6 0.000000670 -0.000001169 -0.000000725 15 6 0.000002155 -0.000000923 -0.000001089 16 6 0.000000560 -0.000001770 -0.000000868 17 6 0.000000049 -0.000003074 -0.000001402 18 6 0.000000425 -0.000001741 -0.000001051 19 6 0.000001181 0.000000622 0.000000060 20 6 0.000000588 -0.000001165 -0.000000627 21 6 0.000000050 -0.000001755 -0.000000767 22 6 0.000000153 -0.000001156 -0.000000598 23 6 0.000000883 0.000000111 -0.000000275 24 6 0.000001460 0.000000731 -0.000000174 25 6 0.000001304 0.000000078 -0.000000397 26 6 0.000000037 0.000000539 0.000000200 27 6 0.000000696 0.000001757 0.000000573 28 6 0.000000774 0.000002239 0.000000766 29 6 0.000000262 0.000001497 0.000000581 30 6 -0.000000329 0.000000253 0.000000233 31 6 -0.000000425 -0.000000192 0.000000017 32 1 -0.000003204 0.000003312 0.000002485 33 1 -0.000002893 0.000001027 0.000001300 34 1 0.000000547 0.000000604 0.000000123 35 1 0.000000195 -0.000001947 -0.000000923 36 1 -0.000000071 -0.000003825 -0.000001690 37 1 -0.000000494 -0.000002714 -0.000001077 38 1 -0.000000185 -0.000001650 -0.000000669 39 1 0.000001982 0.000001689 0.000000138 40 1 0.000001682 0.000000607 -0.000000251 41 1 0.000001076 0.000002371 0.000000736 42 1 0.000000344 0.000001876 0.000000739 43 1 -0.000000750 -0.000000385 0.000000060 44 1 -0.000002101 -0.000001016 0.000000211 45 1 -0.000001690 -0.000000669 0.000000221 46 1 0.000002628 -0.000000169 -0.000000892 47 1 0.000002665 -0.000001789 -0.000001644 48 1 0.000002312 -0.000000610 -0.000001008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003825 RMS 0.000001443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000037 Search for a local minimum. Step number 102 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 102 Trust test= 0.00D+00 RLast= 2.49D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 -1 Eigenvalues --- 0.00149 0.00275 0.00284 0.00350 0.00671 Eigenvalues --- 0.00853 0.01009 0.01291 0.01407 0.01649 Eigenvalues --- 0.01722 0.01825 0.01922 0.02099 0.02102 Eigenvalues --- 0.02151 0.02161 0.02193 0.02199 0.02205 Eigenvalues --- 0.02211 0.02212 0.02227 0.02234 0.02243 Eigenvalues --- 0.02268 0.02273 0.02287 0.02317 0.02453 Eigenvalues --- 0.02490 0.02737 0.03089 0.03781 0.04580 Eigenvalues --- 0.04871 0.05166 0.05417 0.05561 0.05614 Eigenvalues --- 0.05668 0.06022 0.06579 0.06890 0.07376 Eigenvalues --- 0.07975 0.08366 0.08752 0.09517 0.12714 Eigenvalues --- 0.14792 0.15474 0.15949 0.15981 0.15986 Eigenvalues --- 0.16001 0.16004 0.16004 0.16010 0.16014 Eigenvalues --- 0.16033 0.16089 0.16274 0.17142 0.17598 Eigenvalues --- 0.18898 0.20002 0.21872 0.21929 0.22045 Eigenvalues --- 0.22861 0.22977 0.23406 0.23725 0.24185 Eigenvalues --- 0.24588 0.24669 0.24929 0.24948 0.24996 Eigenvalues --- 0.25175 0.25746 0.25917 0.26387 0.27445 Eigenvalues --- 0.29342 0.29551 0.29931 0.31064 0.31459 Eigenvalues --- 0.33275 0.33782 0.34310 0.34564 0.34644 Eigenvalues --- 0.34723 0.34898 0.35015 0.35440 0.35486 Eigenvalues --- 0.35499 0.35534 0.35555 0.35595 0.35664 Eigenvalues --- 0.35711 0.35842 0.36116 0.36205 0.37869 Eigenvalues --- 0.38512 0.39624 0.40572 0.42574 0.42619 Eigenvalues --- 0.43082 0.43593 0.45837 0.45971 0.46722 Eigenvalues --- 0.46942 0.47057 0.47321 0.47534 0.47775 Eigenvalues --- 0.48065 0.49276 0.50444 0.52055 0.52487 Eigenvalues --- 0.53356 0.53886 0.54353 0.56504 0.60059 Eigenvalues --- 0.65046 0.68270 1.30937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-2.50928318D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49395895D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002464 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 0.00000 0.00000 3.27811 R2 3.24509 -0.00000 0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 0.00000 0.00000 0.00000 0.00000 2.65472 R6 1.84069 0.00000 0.00000 0.00000 0.00000 1.84069 R7 2.54744 -0.00000 0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 0.00000 0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 -0.00000 0.00000 0.00000 0.00000 2.49345 R11 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 -0.00000 0.00000 -0.00000 -0.00000 2.45928 R14 2.61010 -0.00000 0.00000 0.00000 0.00000 2.61010 R15 2.18792 -0.00000 0.00000 -0.00000 -0.00000 2.18792 R16 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 R17 2.04379 0.00000 0.00000 0.00000 0.00000 2.04379 R18 2.92940 0.00000 0.00000 0.00000 0.00000 2.92940 R19 2.06227 0.00000 0.00000 -0.00000 -0.00000 2.06227 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.94809 -0.00000 0.00000 -0.00000 -0.00000 2.94808 R22 2.87996 0.00000 0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 0.00000 0.00000 0.00000 0.00000 2.89993 R24 2.84705 0.00000 0.00000 0.00000 0.00000 2.84705 R25 2.06562 -0.00000 0.00000 0.00000 0.00000 2.06562 R26 2.06343 0.00000 0.00000 0.00000 0.00000 2.06343 R27 2.06373 -0.00000 0.00000 0.00000 0.00000 2.06373 R28 2.06416 0.00000 0.00000 -0.00000 -0.00000 2.06416 R29 2.58320 0.00000 0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 0.00000 0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 0.00000 0.00000 0.00000 0.00000 2.78605 R32 2.71805 0.00000 0.00000 0.00000 0.00000 2.71805 R33 2.64731 0.00000 0.00000 0.00000 0.00000 2.64731 R34 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R35 2.61895 -0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04983 0.00000 0.00000 -0.00000 -0.00000 2.04983 R37 2.64540 0.00000 0.00000 0.00000 0.00000 2.64540 R38 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R39 2.64358 0.00000 0.00000 -0.00000 -0.00000 2.64358 R40 2.62105 0.00000 0.00000 0.00000 0.00000 2.62105 R41 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63477 0.00000 0.00000 0.00000 0.00000 2.63477 R44 2.63587 0.00000 0.00000 -0.00000 -0.00000 2.63587 R45 2.62003 0.00000 0.00000 -0.00000 -0.00000 2.62003 R46 2.04525 0.00000 0.00000 0.00000 0.00000 2.04525 R47 2.61831 0.00000 0.00000 0.00000 0.00000 2.61831 R48 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R49 2.04712 -0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61669 -0.00000 0.00000 0.00000 0.00000 2.61670 R51 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 A1 1.56221 -0.00000 0.00000 -0.00000 -0.00000 1.56220 A2 1.87019 0.00000 0.00000 -0.00000 -0.00000 1.87019 A3 1.91396 -0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11010 -0.00000 0.00000 0.00000 0.00000 2.11010 A5 2.25696 0.00000 0.00000 -0.00000 -0.00000 2.25696 A6 1.79034 0.00000 0.00000 -0.00000 -0.00000 1.79034 A7 1.78701 -0.00000 0.00000 -0.00000 -0.00000 1.78701 A8 1.95473 -0.00000 0.00000 0.00000 0.00000 1.95474 A9 2.00678 0.00000 0.00000 0.00000 0.00000 2.00678 A10 2.12408 -0.00000 0.00000 0.00000 0.00000 2.12408 A11 2.15231 -0.00000 0.00000 -0.00000 -0.00000 2.15231 A12 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A13 2.14307 0.00000 0.00000 -0.00000 -0.00000 2.14307 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94488 0.00000 0.00000 0.00000 0.00000 1.94488 A16 1.90357 -0.00000 0.00000 -0.00000 -0.00000 1.90357 A17 1.85871 -0.00000 0.00000 -0.00000 -0.00000 1.85871 A18 1.93203 -0.00000 0.00000 0.00000 0.00000 1.93203 A19 1.91832 -0.00000 0.00000 -0.00000 -0.00000 1.91832 A20 1.90455 0.00000 0.00000 0.00000 0.00000 1.90455 A21 1.91323 0.00000 0.00000 0.00000 0.00000 1.91323 A22 1.93146 -0.00000 0.00000 -0.00000 -0.00000 1.93146 A23 1.86668 -0.00000 0.00000 -0.00000 -0.00000 1.86668 A24 1.92012 -0.00000 0.00000 -0.00000 -0.00000 1.92012 A25 1.90626 0.00000 0.00000 0.00000 0.00000 1.90626 A26 1.92525 0.00000 0.00000 0.00000 0.00000 1.92525 A27 1.93770 -0.00000 0.00000 0.00000 0.00000 1.93770 A28 1.92767 -0.00000 0.00000 0.00000 0.00000 1.92767 A29 1.88702 0.00000 0.00000 -0.00000 -0.00000 1.88702 A30 1.91087 0.00000 0.00000 -0.00000 -0.00000 1.91087 A31 1.91011 -0.00000 0.00000 -0.00000 -0.00000 1.91011 A32 1.88964 -0.00000 0.00000 -0.00000 -0.00000 1.88964 A33 1.91705 -0.00000 0.00000 0.00000 0.00000 1.91705 A34 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A35 1.92856 0.00000 0.00000 -0.00000 -0.00000 1.92856 A36 1.90015 -0.00000 0.00000 -0.00000 -0.00000 1.90015 A37 1.89871 -0.00000 0.00000 0.00000 0.00000 1.89871 A38 1.89408 -0.00000 0.00000 -0.00000 -0.00000 1.89408 A39 1.98777 0.00000 0.00000 -0.00000 -0.00000 1.98777 A40 2.13580 -0.00000 0.00000 -0.00000 -0.00000 2.13580 A41 2.15943 0.00000 0.00000 0.00000 0.00000 2.15943 A42 1.92602 -0.00000 0.00000 0.00000 0.00000 1.92602 A43 2.11004 0.00000 0.00000 -0.00000 -0.00000 2.11004 A44 2.24687 -0.00000 0.00000 0.00000 0.00000 2.24687 A45 1.99397 0.00000 0.00000 -0.00000 -0.00000 1.99397 A46 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A47 2.20435 -0.00000 0.00000 -0.00000 -0.00000 2.20435 A48 2.11087 -0.00000 0.00000 -0.00000 -0.00000 2.11087 A49 2.09071 0.00000 0.00000 0.00000 0.00000 2.09072 A50 2.08159 0.00000 0.00000 -0.00000 -0.00000 2.08159 A51 2.10532 -0.00000 0.00000 0.00000 0.00000 2.10532 A52 2.09789 -0.00000 0.00000 -0.00000 -0.00000 2.09789 A53 2.07982 0.00000 0.00000 -0.00000 -0.00000 2.07982 A54 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A55 2.10323 0.00000 0.00000 -0.00000 -0.00000 2.10323 A56 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A57 2.09026 -0.00000 0.00000 -0.00000 -0.00000 2.09026 A58 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A59 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A60 2.08712 -0.00000 0.00000 -0.00000 -0.00000 2.08711 A61 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A62 2.10304 0.00000 0.00000 -0.00000 -0.00000 2.10304 A63 2.10460 -0.00000 0.00000 0.00000 0.00000 2.10460 A64 2.08331 0.00000 0.00000 0.00000 0.00000 2.08331 A65 2.09525 0.00000 0.00000 -0.00000 -0.00000 2.09525 A66 2.10619 -0.00000 0.00000 -0.00000 -0.00000 2.10619 A67 2.12969 0.00000 0.00000 0.00000 0.00000 2.12969 A68 2.04686 -0.00000 0.00000 -0.00000 -0.00000 2.04686 A69 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A70 2.09456 -0.00000 0.00000 0.00000 0.00000 2.09456 A71 2.10063 0.00000 0.00000 -0.00000 -0.00000 2.10063 A72 2.06855 0.00000 0.00000 -0.00000 -0.00000 2.06855 A73 2.07361 -0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.14102 -0.00000 0.00000 0.00000 0.00000 2.14102 A75 2.06273 0.00000 0.00000 -0.00000 -0.00000 2.06273 A76 2.09680 0.00000 0.00000 0.00000 0.00000 2.09680 A77 2.12366 -0.00000 0.00000 -0.00000 -0.00000 2.12366 A78 2.07872 0.00000 0.00000 0.00000 0.00000 2.07872 A79 2.12408 -0.00000 0.00000 -0.00000 -0.00000 2.12408 A80 2.08038 -0.00000 0.00000 0.00000 0.00000 2.08038 A81 2.07886 0.00000 0.00000 0.00000 0.00000 2.07886 A82 2.05521 -0.00000 0.00000 -0.00000 -0.00000 2.05521 A83 2.14905 0.00000 0.00000 0.00000 0.00000 2.14905 A84 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 A85 3.14239 -0.00000 0.00000 -0.00000 -0.00000 3.14239 D1 -0.00043 -0.00000 0.00000 0.00000 0.00000 -0.00043 D2 3.12118 0.00000 0.00000 -0.00000 -0.00000 3.12118 D3 0.00725 0.00000 0.00000 -0.00000 -0.00000 0.00725 D4 -3.11190 -0.00000 0.00000 -0.00000 -0.00000 -3.11190 D5 1.22209 -0.00000 0.00000 -0.00001 -0.00001 1.22209 D6 -0.89882 0.00000 0.00000 -0.00001 -0.00001 -0.89883 D7 -2.99642 0.00000 0.00000 -0.00001 -0.00001 -2.99643 D8 0.00661 0.00000 0.00000 -0.00000 -0.00000 0.00661 D9 3.08372 0.00000 0.00000 0.00000 0.00000 3.08373 D10 -0.00806 -0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00021 D121 3.13044 0.00000 0.00000 0.00000 0.00000 3.13044 D122 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D123 -0.01003 -0.00000 0.00000 0.00000 0.00000 -0.01003 D124 -3.13907 0.00000 0.00000 -0.00000 -0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-6.844710D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963059 7.943633 6.660932 2 9 0 -2.017625 10.800383 2.891135 3 9 0 2.343922 9.541028 -0.062679 4 8 0 1.107465 8.410665 4.434438 5 7 0 1.136155 11.165369 5.059631 6 7 0 2.178856 10.894578 5.869986 7 7 0 2.712419 12.542377 4.419277 8 7 0 -0.481841 7.355699 6.489843 9 7 0 3.710802 4.230044 12.044753 10 6 0 3.096934 11.744511 5.450735 11 6 0 1.473348 12.143686 4.199514 12 6 0 -0.086393 10.390971 5.135928 13 6 0 -0.045356 9.171865 4.179308 14 6 0 -1.329328 8.305116 4.363564 15 6 0 -1.300548 7.076323 3.444780 16 6 0 -1.461619 7.858341 5.796294 17 6 0 -2.194849 7.254255 8.033331 18 6 0 -0.875561 7.013300 7.768700 19 6 0 2.937366 4.702995 11.324605 20 6 0 0.107871 6.426484 8.697199 21 6 0 -0.142398 6.376785 10.074660 22 6 0 0.779885 5.809666 10.939793 23 6 0 1.975706 5.289852 10.430402 24 6 0 2.242082 5.342133 9.058070 25 6 0 1.310294 5.908329 8.200771 26 6 0 0.057527 9.665801 2.741239 27 6 0 1.171729 9.358326 1.961513 28 6 0 1.260266 9.850200 0.668262 29 6 0 0.278755 10.647980 0.102637 30 6 0 -0.837666 10.960982 0.871640 31 6 0 -0.925918 10.468057 2.162616 32 1 0 4.074884 11.795159 5.907735 33 1 0 0.791956 12.527170 3.452290 34 1 0 0.984171 7.984358 5.301524 35 1 0 -2.195670 8.924081 4.116272 36 1 0 -2.751503 7.048850 8.935532 37 1 0 -1.056089 6.799215 10.478822 38 1 0 0.585237 5.774262 12.005617 39 1 0 3.171151 4.938456 8.671766 40 1 0 1.505874 5.946609 7.135444 41 1 0 1.964085 8.743461 2.368306 42 1 0 0.391092 11.011753 -0.911542 43 1 0 -1.638642 11.581014 0.486656 44 1 0 -0.933311 11.037681 4.900449 45 1 0 -0.173303 10.049976 6.169143 46 1 0 -0.411225 6.478187 3.653651 47 1 0 -2.187161 6.460176 3.608849 48 1 0 -1.280125 7.382865 2.396570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823509 0.000000 3 F 8.713362 5.416095 0.000000 4 O 4.663106 4.225958 4.799022 0.000000 5 N 5.454109 3.844726 5.507744 2.824904 0.000000 6 N 5.981051 5.147124 6.087352 3.062434 1.348047 7 N 7.640976 5.267170 5.406645 4.432511 2.188793 8 N 2.555657 5.212982 7.462985 2.804200 4.379156 9 N 9.344340 12.640133 13.291532 9.064869 10.174452 10 C 7.254982 5.796692 5.984989 4.013150 2.081591 11 C 6.586405 3.962727 5.069321 3.758259 1.345588 12 C 4.073121 2.989376 5.801236 2.416402 1.449184 13 C 4.022438 2.863792 4.882559 1.404818 2.478911 14 C 2.842121 2.977945 5.883185 2.440107 3.839812 15 C 3.722876 3.832669 5.626651 2.925477 5.026486 16 C 1.734704 4.171895 7.186178 2.959714 4.269372 17 C 1.717227 6.248889 9.559035 5.019421 5.935932 18 C 2.539747 6.279884 8.836570 4.123387 5.350302 19 C 8.189419 11.526209 12.386645 8.035530 9.179136 20 C 3.984813 7.573579 9.562205 4.807004 6.061872 21 C 4.697305 8.642206 10.906873 6.124617 7.050940 22 C 6.072239 9.874929 11.722784 7.013711 7.961582 23 C 6.755950 10.156436 11.327526 6.815049 8.004482 24 C 6.293454 9.271930 10.041372 5.664028 7.149871 25 C 4.977460 7.949809 9.085675 4.526377 6.126463 26 C 5.239637 2.369810 3.620101 2.354710 2.964302 27 C 6.417349 3.621561 2.346225 2.649066 3.586782 28 C 7.575194 4.072907 1.343195 4.034810 4.585760 29 C 7.799621 3.615565 2.348955 4.945386 5.057135 30 C 6.865682 2.344451 3.607177 4.793869 4.634329 31 C 5.545945 1.353885 4.062410 3.678136 3.623684 32 H 8.058176 6.870816 6.612350 4.736136 3.122826 33 H 6.738274 3.345210 4.866276 4.243793 2.134601 34 H 4.174958 4.769775 5.748636 0.974052 3.193813 35 H 2.832924 2.247926 6.200980 3.357905 4.124846 36 H 2.453405 7.151735 10.636828 6.083257 6.861649 37 H 4.418429 8.631738 11.410560 6.619087 7.296360 38 H 6.772166 10.728959 12.764218 8.034058 8.809896 39 H 7.120609 9.731458 9.907498 5.854057 7.480854 40 H 4.917787 7.347675 8.089200 3.677735 5.628601 41 H 6.583549 4.512016 2.586519 2.261294 3.714073 42 H 8.832104 4.506323 2.587885 5.988185 6.019438 43 H 7.287408 2.556273 4.508229 5.759966 5.365106 44 H 4.097842 2.295515 6.132933 3.359040 2.079503 45 H 3.530053 3.835358 6.740256 2.708673 2.046900 46 H 4.207508 4.673685 5.548238 2.578860 5.132333 47 H 3.481074 4.402414 6.595641 3.916703 5.940373 48 H 4.618605 3.530995 4.882550 3.303009 5.218969 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470705 6.433675 0.000000 9 N 9.213611 11.324290 7.629220 0.000000 10 C 1.319479 1.359539 5.757521 10.016243 0.000000 11 C 2.201929 1.320056 5.656253 11.365725 2.088283 12 C 2.433889 3.602150 3.346991 10.005378 3.473434 13 C 3.282264 4.361567 2.971120 10.019758 4.255470 14 C 4.613239 5.856040 2.478042 10.050363 5.709918 15 C 5.706746 6.850642 3.165556 10.352510 6.719649 16 C 4.741016 6.423314 1.301393 8.886040 6.000178 17 C 6.087800 8.068885 2.308038 7.753326 7.405077 18 C 5.291399 7.393438 1.381205 6.860457 6.598336 19 C 8.286368 10.449405 6.488662 1.157800 9.171192 20 C 5.678554 7.904962 2.466499 5.386240 6.910531 21 C 6.593782 8.840128 3.731542 4.830830 7.790150 22 C 7.315490 9.569808 4.876907 3.508050 8.409570 23 C 7.228529 9.448571 5.082840 2.596128 8.229026 24 C 6.402931 8.578061 4.250881 3.509153 7.398248 25 C 5.572220 7.763778 2.869477 4.832730 6.694460 26 C 3.974795 4.258985 4.436161 11.377577 4.571696 27 C 4.318627 4.307262 5.220209 11.593873 4.644885 28 C 5.384465 4.840111 6.568735 12.923461 5.462033 29 C 6.077295 5.305171 7.225928 13.985099 6.143831 30 C 5.838431 5.262095 6.684974 13.814215 6.087947 31 C 4.854497 4.757396 5.348726 12.572534 5.350177 32 H 2.099379 2.151779 6.388380 9.748154 1.080648 33 H 3.230186 2.150227 6.131346 12.296031 3.149486 34 H 3.196843 4.953861 1.989097 8.185385 4.315644 35 H 5.108312 6.105180 3.321276 10.944460 6.143881 36 H 6.963881 8.968269 3.350659 7.705472 8.270264 37 H 6.962632 9.159894 4.068340 5.637023 8.184450 38 H 8.148818 10.386763 5.836382 3.486445 9.215149 39 H 6.656577 8.724317 4.893690 3.488569 7.530135 40 H 5.151378 7.234465 2.520584 5.648860 6.243828 41 H 4.115239 4.381580 4.989540 10.819222 4.448709 42 H 7.014197 6.012404 8.301160 14.995921 6.952488 43 H 6.635114 5.943186 7.431671 14.705201 6.862543 44 H 3.262831 3.973284 4.035714 10.906548 4.128595 45 H 2.517042 4.195413 2.730782 9.136776 3.752601 46 H 5.578994 6.864236 2.969680 9.615396 6.578058 47 H 6.621085 7.852124 3.465574 10.532043 7.696648 48 H 6.030033 6.830250 4.170478 11.310927 6.892788 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337453 1.550170 0.000000 14 C 4.755683 2.547985 1.560059 0.000000 15 C 5.826002 3.914211 2.550752 1.534577 0.000000 16 C 5.433960 2.956611 2.519085 1.506594 2.483368 17 C 7.215287 4.762303 4.811553 3.914158 4.678273 18 C 6.676625 4.354646 4.269939 3.670102 4.345212 19 C 10.405487 8.932856 8.939950 8.923903 9.256578 20 C 7.401358 5.332687 5.288850 4.937124 5.476663 21 C 8.389585 6.364582 6.525111 6.143605 6.766534 22 C 9.275347 7.444706 7.595365 7.343217 7.880853 23 C 9.276389 7.635780 7.630918 7.538010 7.919863 24 C 8.393905 6.804099 6.610714 6.600956 6.860515 25 C 7.410555 5.606967 5.353561 5.237972 5.549789 26 C 3.204845 2.506216 1.524008 2.531159 3.007446 27 C 3.585785 3.567371 2.536667 3.624139 3.676924 28 C 4.216067 4.697442 3.806866 4.769542 4.686279 29 C 4.522012 5.053059 4.347782 5.121566 5.140122 30 C 4.220701 4.367318 3.843092 4.414621 4.682508 31 C 3.565552 3.090522 2.553928 3.112109 3.645292 32 H 3.131690 4.459109 5.181266 6.615918 7.564974 33 H 1.081526 2.858230 3.533797 4.812068 5.838696 34 H 4.330558 2.639189 1.931183 2.516929 3.080903 35 H 4.882057 2.764148 2.165461 1.093078 2.160176 36 H 8.138587 5.719229 5.869591 4.950120 5.679295 37 H 8.625030 6.510572 6.806977 6.303871 7.043742 38 H 10.114028 8.304079 8.555260 8.274766 8.862250 39 H 8.648637 7.269365 6.960593 7.081618 7.203329 40 H 6.857443 5.126962 4.641911 4.613485 4.772134 41 H 3.893029 3.818177 2.738815 3.875534 3.820467 42 H 5.345601 6.097971 5.430693 6.173530 6.109566 43 H 4.877130 5.043948 4.688095 5.085037 5.399727 44 H 2.739811 1.091309 2.188556 2.812825 4.236295 45 H 3.312782 1.091497 2.178737 2.764244 4.187535 46 H 5.995620 4.196730 2.768767 2.164384 1.091919 47 H 6.786052 4.711300 3.502286 2.170087 1.092080 48 H 5.787714 4.240021 2.811286 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737537 6.609163 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715905 3.024819 2.502026 3.721408 1.400894 22 C 5.973021 4.402658 3.774264 2.455102 2.421011 23 C 6.315639 5.195994 4.264347 1.438328 2.790114 24 C 5.539664 4.938892 3.764966 2.455422 2.420930 25 C 4.155424 3.758401 2.487088 3.722705 1.400266 26 C 3.861098 6.236585 5.760362 10.324586 6.780056 27 C 4.887742 7.254512 6.588927 10.604578 7.422732 28 C 6.137823 8.539379 7.938890 11.952574 8.804185 29 C 6.574856 8.973962 8.562235 12.974730 9.576885 30 C 5.853880 8.177505 7.947015 12.754518 9.093683 31 C 4.505687 6.812048 6.585291 11.493604 7.752664 32 H 6.794396 8.027921 7.129956 8.996400 7.234706 33 H 5.689545 7.596748 7.198248 11.304594 8.074367 34 H 2.498513 4.254643 3.238597 7.131607 3.837379 35 H 2.120639 4.258130 4.328279 9.804370 5.703436 36 H 3.489110 1.079825 2.209507 6.601055 2.936011 37 H 4.817911 2.735738 2.724553 4.588809 2.160536 38 H 6.862120 5.069350 4.649797 2.672808 3.405717 39 H 6.185193 5.879156 4.636419 2.673509 3.405666 40 H 3.775454 4.026349 2.685158 4.598349 2.150295 41 H 4.926458 7.183799 6.342026 9.873597 6.990621 42 H 7.640132 10.040749 9.640469 14.000258 10.650484 43 H 6.487056 8.716795 8.629859 13.627477 9.850508 44 H 3.345124 5.071562 4.942250 9.817340 6.063209 45 H 2.569443 3.921466 3.503305 8.052655 4.427168 46 H 2.756641 4.792201 4.175593 8.556161 5.070454 47 H 2.695588 4.495182 4.396658 9.427691 5.582079 48 H 3.437607 5.711947 5.400003 10.231263 6.522202 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428474 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039693 9.088887 9.052711 7.960448 6.744962 27 C 8.742979 9.662093 9.429791 8.224146 7.130920 28 C 10.124841 11.048123 10.798519 9.574733 8.501738 29 C 10.856414 11.878736 11.758058 10.592754 9.439711 30 C 10.305039 11.424544 11.465021 10.395861 9.157466 31 C 8.941636 10.082123 10.177893 9.157434 7.889935 32 H 8.031656 8.485561 8.196346 7.411161 6.896067 33 H 9.086035 10.059210 10.122949 9.227805 8.162463 34 H 5.161035 6.046577 5.877831 4.761862 3.580766 35 H 6.797575 8.069321 8.395013 7.546215 6.170063 36 H 2.925186 4.245390 5.260724 5.278616 4.282389 37 H 1.084723 2.136001 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875633 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332245 9.136731 8.770686 7.509943 6.517903 42 H 11.935836 12.948630 12.801987 11.617397 10.484471 43 H 11.011475 12.183013 12.309359 11.289499 10.019139 44 H 7.008705 8.169508 8.490012 7.733576 6.498933 45 H 5.361562 6.453518 6.740575 6.028579 4.845803 46 H 6.427434 7.413064 7.282440 6.126858 4.895372 47 H 6.781941 7.935317 8.076677 7.110712 5.798489 48 H 7.826857 8.927780 8.917601 7.806799 6.524820 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540761 5.471666 6.257557 7.030347 7.084578 33 H 3.038489 3.522530 3.890539 3.874907 3.430505 34 H 3.200153 3.616440 5.002471 5.883955 5.639437 35 H 2.741853 4.021310 4.968900 5.020346 4.064576 36 H 7.287547 8.328408 9.606748 10.007809 9.164818 37 H 8.326323 9.168249 10.531909 11.147198 10.472151 38 H 10.062368 10.680521 12.066671 12.865768 12.364956 39 H 8.198390 8.280123 9.582943 10.695541 10.638768 40 H 5.936257 6.206532 7.557963 8.548046 8.358909 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874755 3.381178 2.166664 1.083613 44 H 2.743356 3.986072 4.912565 4.963867 4.030674 45 H 3.457080 4.471201 5.688121 6.112648 5.416165 46 H 3.348597 3.696522 4.803843 5.520231 5.293098 47 H 4.008416 4.732349 5.658981 5.992659 5.437894 48 H 2.668314 3.178570 3.940606 4.284065 3.914600 31 32 33 34 35 31 C 0.000000 32 H 6.387107 0.000000 33 H 2.975617 4.164453 0.000000 34 H 4.435081 4.943906 4.908539 0.000000 35 H 2.795157 7.125467 4.727476 3.521263 0.000000 36 H 7.803597 8.848421 8.522561 5.294946 5.201029 37 H 9.090469 8.495951 9.251859 5.689608 6.804098 38 H 11.009086 9.252729 10.899720 7.070257 8.938488 39 H 9.472671 7.447884 9.512733 5.041719 8.089530 40 H 7.147456 6.504816 7.574899 2.790674 5.628692 41 H 3.371744 5.127952 4.106746 3.184373 4.515703 42 H 3.388299 7.790160 4.636832 6.936790 6.027324 43 H 2.134360 7.878981 3.949431 6.557289 4.532515 44 H 2.796472 5.164341 2.700424 3.627724 2.583755 45 H 4.097985 4.600119 3.801251 2.521762 3.093846 46 H 4.290356 7.312746 6.170768 2.632710 3.062786 47 H 4.443583 8.541670 6.760774 3.904565 2.515627 48 H 3.114258 7.776422 5.645523 3.731968 2.484139 36 37 38 39 40 36 H 0.000000 37 H 2.306185 0.000000 38 H 4.709971 2.464869 0.000000 39 H 6.292945 4.959580 4.301173 0.000000 40 H 4.751895 4.297531 4.959421 2.479880 0.000000 41 H 8.260565 8.870288 10.178169 7.461144 5.545984 42 H 11.070022 12.230299 13.939943 11.681330 9.573527 43 H 9.652072 11.092717 13.090091 11.586791 9.265036 44 H 5.958061 7.006991 8.971788 8.262565 6.071560 45 H 4.827710 5.469926 7.274719 6.601222 4.537730 46 H 5.805241 6.863080 8.440603 6.354972 4.010078 47 H 5.388745 6.970711 8.869182 7.527302 5.132166 48 H 6.710778 8.106396 9.919726 8.072613 5.681686 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479966 5.961037 4.502697 0.000000 45 H 4.552117 7.167961 6.064813 1.778415 0.000000 46 H 3.525007 6.483666 6.129866 4.755635 4.375155 47 H 4.897466 6.913623 6.022619 4.918732 4.847411 48 H 3.518084 5.187041 4.626095 4.443801 4.750878 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775862 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361364 0.0722605 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9198336472 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000024 -0.000012 0.000012 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 925. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1630 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2810. Iteration 1 A^-1*A deviation from orthogonality is 3.20D-15 for 1278 224. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000238 -0.000003333 -0.000001532 2 9 -0.000001082 -0.000001415 -0.000000285 3 9 0.000001316 0.000003470 0.000001148 4 8 0.000000476 0.000000981 0.000000390 5 7 -0.000002568 0.000000983 0.000000888 6 7 -0.000002249 0.000001606 0.000001662 7 7 -0.000003536 0.000002436 0.000002201 8 7 0.000000716 -0.000001191 -0.000000744 9 7 0.000001199 0.000001150 0.000000119 10 6 -0.000002738 0.000002523 0.000001996 11 6 -0.000002738 0.000001348 0.000001378 12 6 -0.000001487 -0.000000347 0.000000331 13 6 0.000000004 0.000000093 0.000000108 14 6 0.000000751 -0.000001232 -0.000000717 15 6 0.000002126 -0.000000928 -0.000001091 16 6 0.000000125 -0.000001660 -0.000001050 17 6 0.000000102 -0.000003008 -0.000001368 18 6 0.000000404 -0.000001820 -0.000000723 19 6 0.000001156 0.000000748 0.000000082 20 6 0.000000592 -0.000001113 -0.000000716 21 6 0.000000084 -0.000001760 -0.000000889 22 6 0.000000164 -0.000001098 -0.000000604 23 6 0.000000901 0.000000047 -0.000000224 24 6 0.000001335 0.000000754 -0.000000269 25 6 0.000001278 0.000000107 -0.000000307 26 6 0.000000165 0.000000542 0.000000116 27 6 0.000000619 0.000001788 0.000000663 28 6 0.000000794 0.000002176 0.000000729 29 6 0.000000280 0.000001507 0.000000557 30 6 -0.000000367 0.000000216 0.000000231 31 6 -0.000000335 -0.000000314 0.000000037 32 1 -0.000003183 0.000003305 0.000002518 33 1 -0.000002749 0.000000959 0.000001395 34 1 0.000000572 0.000000724 0.000000019 35 1 0.000000186 -0.000001959 -0.000000953 36 1 -0.000000061 -0.000003857 -0.000001697 37 1 -0.000000482 -0.000002692 -0.000001055 38 1 -0.000000165 -0.000001650 -0.000000671 39 1 0.000001990 0.000001637 0.000000152 40 1 0.000001667 0.000000575 -0.000000267 41 1 0.000001056 0.000002438 0.000000742 42 1 0.000000362 0.000001879 0.000000732 43 1 -0.000000789 -0.000000386 0.000000063 44 1 -0.000002060 -0.000001008 0.000000189 45 1 -0.000001723 -0.000000673 0.000000255 46 1 0.000002634 -0.000000149 -0.000000905 47 1 0.000002680 -0.000001781 -0.000001634 48 1 0.000002340 -0.000000620 -0.000000999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003857 RMS 0.000001443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000301 RMS 0.000000070 Search for a local minimum. Step number 103 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 103 DE= -1.96D-11 DEPred=-6.84D-12 R= 2.86D+00 Trust test= 2.86D+00 RLast= 6.86D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 1 Eigenvalues --- 0.00142 0.00279 0.00331 0.00389 0.00693 Eigenvalues --- 0.00862 0.01047 0.01307 0.01407 0.01645 Eigenvalues --- 0.01714 0.01825 0.01926 0.02101 0.02112 Eigenvalues --- 0.02152 0.02161 0.02195 0.02199 0.02205 Eigenvalues --- 0.02212 0.02218 0.02225 0.02234 0.02242 Eigenvalues --- 0.02268 0.02275 0.02287 0.02325 0.02465 Eigenvalues --- 0.02490 0.02740 0.03100 0.03772 0.04576 Eigenvalues --- 0.04899 0.05220 0.05396 0.05561 0.05598 Eigenvalues --- 0.05668 0.06000 0.06632 0.06940 0.07266 Eigenvalues --- 0.07981 0.08450 0.08695 0.09486 0.12687 Eigenvalues --- 0.14933 0.15542 0.15947 0.15979 0.15987 Eigenvalues --- 0.16001 0.16004 0.16005 0.16010 0.16012 Eigenvalues --- 0.16026 0.16090 0.16243 0.17229 0.17766 Eigenvalues --- 0.18867 0.19812 0.21924 0.22024 0.22111 Eigenvalues --- 0.22880 0.22969 0.23437 0.23763 0.24161 Eigenvalues --- 0.24618 0.24651 0.24936 0.24979 0.24990 Eigenvalues --- 0.25176 0.25745 0.25944 0.26377 0.27880 Eigenvalues --- 0.29300 0.29629 0.29720 0.30905 0.31474 Eigenvalues --- 0.33303 0.34314 0.34422 0.34596 0.34640 Eigenvalues --- 0.34717 0.34908 0.34980 0.35439 0.35489 Eigenvalues --- 0.35496 0.35540 0.35560 0.35592 0.35675 Eigenvalues --- 0.35710 0.35836 0.36110 0.36364 0.37851 Eigenvalues --- 0.38723 0.39713 0.40454 0.42548 0.42585 Eigenvalues --- 0.43228 0.43816 0.45839 0.46105 0.46706 Eigenvalues --- 0.46931 0.46971 0.47254 0.47516 0.47775 Eigenvalues --- 0.48056 0.49283 0.50431 0.52014 0.52690 Eigenvalues --- 0.53498 0.54010 0.54297 0.56552 0.60068 Eigenvalues --- 0.64981 0.68235 1.30777 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-1.08500318D-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= 1.42422685D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005557 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 -0.00000 0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 0.00000 0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R4 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 -0.00000 0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 -0.00000 0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 0.00000 0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 -0.00000 0.00000 0.00000 0.00000 2.54279 R9 2.73856 -0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 0.00000 0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R12 2.49454 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 0.00000 0.00000 0.00000 0.00000 2.45928 R14 2.61010 0.00000 0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 -0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 0.00000 0.00000 -0.00000 -0.00000 2.04213 R17 2.04379 -0.00000 0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 -0.00000 0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 -0.00000 0.00000 -0.00000 -0.00000 2.06227 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.94808 0.00000 0.00000 0.00000 0.00000 2.94809 R22 2.87996 -0.00000 0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 0.00000 0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 -0.00000 0.00000 -0.00000 -0.00000 2.84705 R25 2.06562 -0.00000 0.00000 -0.00000 -0.00000 2.06562 R26 2.06343 -0.00000 0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R28 2.06416 0.00000 0.00000 -0.00000 -0.00000 2.06416 R29 2.58320 -0.00000 0.00000 0.00000 0.00000 2.58320 R30 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 -0.00000 0.00000 0.00000 0.00000 2.78605 R32 2.71805 0.00000 0.00000 0.00000 0.00000 2.71805 R33 2.64731 -0.00000 0.00000 0.00000 0.00000 2.64731 R34 2.64612 -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 0.000262 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-4.336048D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963023 7.943737 6.660968 2 9 0 -2.017642 10.800344 2.891109 3 9 0 2.343949 9.541047 -0.062663 4 8 0 1.107481 8.410699 4.434456 5 7 0 1.136123 11.165406 5.059620 6 7 0 2.178821 10.894645 5.869990 7 7 0 2.712372 12.542430 4.419260 8 7 0 -0.481835 7.355684 6.489844 9 7 0 3.710766 4.229918 12.044721 10 6 0 3.096889 11.744586 5.450735 11 6 0 1.473310 12.143716 4.199491 12 6 0 -0.086413 10.390991 5.135919 13 6 0 -0.045352 9.171877 4.179310 14 6 0 -1.329310 8.305106 4.363566 15 6 0 -1.300495 7.076299 3.444802 16 6 0 -1.461604 7.858356 5.796303 17 6 0 -2.194818 7.254351 8.033366 18 6 0 -0.875547 7.013328 7.768714 19 6 0 2.937339 4.702897 11.324581 20 6 0 0.107875 6.426481 8.697204 21 6 0 -0.142373 6.376809 10.074671 22 6 0 0.779900 5.809659 10.939794 23 6 0 1.975689 5.289786 10.430388 24 6 0 2.242044 5.342040 9.058051 25 6 0 1.310266 5.908268 8.200762 26 6 0 0.057532 9.665801 2.741238 27 6 0 1.171746 9.358341 1.961522 28 6 0 1.260281 9.850204 0.668267 29 6 0 0.278758 10.647958 0.102628 30 6 0 -0.837674 10.960945 0.871621 31 6 0 -0.925924 10.468032 2.162601 32 1 0 4.074834 11.795257 5.907745 33 1 0 0.791919 12.527176 3.452254 34 1 0 0.984184 7.984383 5.301537 35 1 0 -2.195662 8.924050 4.116255 36 1 0 -2.751465 7.048988 8.935581 37 1 0 -1.056039 6.799282 10.478844 38 1 0 0.585269 5.774276 12.005622 39 1 0 3.171089 4.938317 8.671736 40 1 0 1.505828 5.946526 7.135431 41 1 0 1.964111 8.743495 2.368328 42 1 0 0.391095 11.011723 -0.911554 43 1 0 -1.638660 11.580958 0.486625 44 1 0 -0.933341 11.037686 4.900431 45 1 0 -0.173322 10.050004 6.169137 46 1 0 -0.411168 6.478179 3.653699 47 1 0 -2.187103 6.460143 3.608866 48 1 0 -1.280058 7.382826 2.396588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823462 0.000000 3 F 8.713355 5.416095 0.000000 4 O 4.663090 4.225957 4.799023 0.000000 5 N 5.454032 3.844730 5.507738 2.824900 0.000000 6 N 5.980975 5.147128 6.087353 3.062436 1.348046 7 N 7.640899 5.267176 5.406633 4.432505 2.188793 8 N 2.555657 5.212991 7.462990 2.804211 4.379191 9 N 9.344341 12.640165 13.291539 9.064886 10.174547 10 C 7.254906 5.796698 5.984986 4.013150 2.081591 11 C 6.586330 3.962733 5.069306 3.758252 1.345588 12 C 4.073048 2.989379 5.801234 2.416400 1.449184 13 C 4.022407 2.863791 4.882559 1.404818 2.478909 14 C 2.842123 2.977942 5.883186 2.440107 3.839814 15 C 3.722925 3.832674 5.626657 2.925472 5.026485 16 C 1.734703 4.171885 7.186179 2.959714 4.269364 17 C 1.717227 6.248861 9.559031 5.019410 5.935882 18 C 2.539747 6.279880 8.836571 4.123387 5.350305 19 C 8.189420 11.526237 12.386651 8.035546 9.179223 20 C 3.984813 7.573588 9.562208 4.807011 6.061908 21 C 4.697307 8.642213 10.906866 6.124611 7.050954 22 C 6.072241 9.874943 11.722779 7.013710 7.961618 23 C 6.755950 10.156460 11.327531 6.815063 8.004557 24 C 6.293453 9.271957 10.041387 5.664056 7.149972 25 C 4.977459 7.949830 9.085691 4.526405 6.126549 26 C 5.239612 2.369810 3.620101 2.354710 2.964300 27 C 6.417336 3.621561 2.346225 2.649067 3.586776 28 C 7.575181 4.072908 1.343195 4.034811 4.585755 29 C 7.799601 3.615564 2.348955 4.945386 5.057134 30 C 6.865653 2.344451 3.607177 4.793869 4.634331 31 C 5.545912 1.353885 4.062410 3.678135 3.623685 32 H 8.058100 6.870823 6.612352 4.736137 3.122826 33 H 6.738201 3.345215 4.866252 4.243781 2.134600 34 H 4.174942 4.769775 5.748635 0.974051 3.193825 35 H 2.832918 2.247922 6.200976 3.357906 4.124853 36 H 2.453405 7.151700 10.636823 6.083243 6.861583 37 H 4.418432 8.631737 11.410546 6.619071 7.296342 38 H 6.772168 10.728972 12.764209 8.034051 8.809919 39 H 7.120608 9.731492 9.907522 5.854097 7.480983 40 H 4.917784 7.347698 8.089226 3.677784 5.628711 41 H 6.583542 4.512016 2.586519 2.261295 3.714065 42 H 8.832086 4.506323 2.587884 5.988185 6.019436 43 H 7.287375 2.556273 4.508229 5.759966 5.365109 44 H 4.097758 2.295520 6.132932 3.359039 2.079504 45 H 3.529970 3.835361 6.740254 2.708670 2.046899 46 H 4.207551 4.673694 5.548259 2.578858 5.132332 47 H 3.481154 4.402413 6.595644 3.916701 5.940373 48 H 4.618650 3.531007 4.882547 3.302994 5.218964 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470745 6.433709 0.000000 9 N 9.213726 11.324411 7.629219 0.000000 10 C 1.319479 1.359540 5.757559 10.016373 0.000000 11 C 2.201929 1.320056 5.656285 11.365828 2.088283 12 C 2.433888 3.602150 3.347023 10.005445 3.473434 13 C 3.282266 4.361564 2.971134 10.019783 4.255471 14 C 4.613243 5.856040 2.478038 10.050357 5.709921 15 C 5.706745 6.850639 3.165523 10.352450 6.719647 16 C 4.741010 6.423307 1.301393 8.886039 6.000172 17 C 6.087747 8.068832 2.308038 7.753327 7.405023 18 C 5.291402 7.393441 1.381205 6.860457 6.598339 19 C 8.286474 10.449514 6.488661 1.157800 9.171309 20 C 5.678595 7.905001 2.466499 5.386240 6.910572 21 C 6.593794 8.840142 3.731543 4.830830 7.790163 22 C 7.315530 9.569849 4.876907 3.508051 8.409611 23 C 7.228619 9.448661 5.082839 2.596128 8.229124 24 C 6.403058 8.578181 4.250879 3.509153 7.398384 25 C 5.572329 7.763875 2.869474 4.832730 6.694571 26 C 3.974798 4.258982 4.436170 11.377598 4.571697 27 C 4.318628 4.307253 5.220216 11.593888 4.644884 28 C 5.384468 4.840103 6.568740 12.923474 5.462033 29 C 6.077299 5.305169 7.225932 13.985117 6.143835 30 C 5.838436 5.262097 6.684980 13.814239 6.087953 31 C 4.854501 4.757399 5.348734 12.572559 5.350182 32 H 2.099379 2.151779 6.388418 9.748301 1.080648 33 H 3.230186 2.150227 6.131373 12.296123 3.149486 34 H 3.196861 4.953871 1.989107 8.185401 4.315659 35 H 5.108320 6.105185 3.321280 10.944466 6.143888 36 H 6.963810 8.968198 3.350659 7.705475 8.270190 37 H 6.962604 9.159870 4.068343 5.637024 8.184420 38 H 8.148838 10.386788 5.836383 3.486446 9.215171 39 H 6.656742 8.724477 4.893687 3.488568 7.530315 40 H 5.151519 7.234589 2.520579 5.648860 6.243971 41 H 4.115239 4.381567 4.989546 10.819231 4.448704 42 H 7.014201 6.012402 8.301164 14.995938 6.952491 43 H 6.635119 5.943192 7.431677 14.705228 6.862550 44 H 3.262829 3.973286 4.035744 10.906617 4.128595 45 H 2.517039 4.195412 2.730823 9.136850 3.752598 46 H 5.578993 6.864235 2.969634 9.615314 6.578058 47 H 6.621086 7.852121 3.465540 10.531971 7.696648 48 H 6.030028 6.830243 4.170448 11.310863 6.892781 11 12 13 14 15 11 C 0.000000 12 C 2.526198 0.000000 13 C 3.337449 1.550170 0.000000 14 C 4.755683 2.547987 1.560061 0.000000 15 C 5.825999 3.914212 2.550752 1.534576 0.000000 16 C 5.433952 2.956603 2.519082 1.506594 2.483370 17 C 7.215237 4.762257 4.811534 3.914157 4.678294 18 C 6.676628 4.354647 4.269939 3.670099 4.345200 19 C 10.405579 8.932919 8.939973 8.923897 9.256521 20 C 7.401392 5.332714 5.288860 4.937120 5.476632 21 C 8.389600 6.364595 6.525112 6.143604 6.766512 22 C 9.275385 7.444735 7.595373 7.343215 7.880820 23 C 9.276466 7.635835 7.630938 7.538005 7.919812 24 C 8.394007 6.804171 6.610744 6.600949 6.860452 25 C 7.410639 5.607030 5.353589 5.237965 5.549732 26 C 3.204839 2.506216 1.524007 2.531159 3.007451 27 C 3.585772 3.567369 2.536667 3.624140 3.676929 28 C 4.216055 4.697440 3.806866 4.769543 4.686285 29 C 4.522005 5.053058 4.347781 5.121565 5.140128 30 C 4.220701 4.367319 3.843091 4.414619 4.682515 31 C 3.565552 3.090523 2.553927 3.112107 3.645297 32 H 3.131690 4.459109 5.181268 6.615921 7.564973 33 H 1.081526 2.858230 3.533789 4.812065 5.838691 34 H 4.330566 2.639199 1.931185 2.516924 3.080882 35 H 4.882062 2.764157 2.165463 1.093078 2.160175 36 H 8.138521 5.719172 5.869567 4.950120 5.679323 37 H 8.625013 6.510561 6.806968 6.303872 7.043737 38 H 10.114053 8.304098 8.555263 8.274765 8.862223 39 H 8.648769 7.269455 6.960632 7.081609 7.203254 40 H 6.857548 5.127042 4.641950 4.613475 4.772063 41 H 3.893013 3.818174 2.738816 3.875537 3.820470 42 H 5.345595 6.097971 5.430693 6.173529 6.109573 43 H 4.877133 5.043949 4.688095 5.085034 5.399734 44 H 2.739815 1.091309 2.188557 2.812829 4.236300 45 H 3.312783 1.091497 2.178737 2.764248 4.187534 46 H 5.995620 4.196730 2.768772 2.164384 1.091919 47 H 6.786049 4.711301 3.502286 2.170086 1.092080 48 H 5.787708 4.240021 2.811281 2.173023 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737537 6.609164 5.702664 0.000000 20 C 3.595658 2.535438 1.474314 4.228442 0.000000 21 C 4.715907 3.024820 2.502026 3.721409 1.400894 22 C 5.973022 4.402659 3.774264 2.455102 2.421011 23 C 6.315638 5.195995 4.264347 1.438328 2.790114 24 C 5.539662 4.938893 3.764966 2.455422 2.420930 25 C 4.155422 3.758401 2.487087 3.722705 1.400266 26 C 3.861095 6.236569 5.760361 10.324605 6.780063 27 C 4.887743 7.254503 6.588928 10.604591 7.422737 28 C 6.137823 8.539370 7.938890 11.952586 8.804189 29 C 6.574852 8.973949 8.562233 12.974746 9.576889 30 C 5.853874 8.177486 7.947013 12.754539 9.093689 31 C 4.505680 6.812028 6.585288 11.493627 7.752671 32 H 6.794391 8.027866 7.129959 8.996531 7.234749 33 H 5.689535 7.596701 7.198249 11.304676 8.074397 34 H 2.498510 4.254632 3.238597 7.131622 3.837386 35 H 2.120638 4.258128 4.328281 9.804376 5.703440 36 H 3.489110 1.079825 2.209507 6.601057 2.936012 37 H 4.817915 2.735738 2.724554 4.588809 2.160536 38 H 6.862122 5.069351 4.649798 2.672808 3.405717 39 H 6.185190 5.879157 4.636419 2.673509 3.405666 40 H 3.775449 4.026349 2.685156 4.598349 2.150295 41 H 4.926460 7.183795 6.342027 9.873605 6.990625 42 H 7.640129 10.040737 9.640467 14.000273 10.650488 43 H 6.487049 8.716774 8.629856 13.627501 9.850514 44 H 3.345114 5.071512 4.942251 9.817403 6.063235 45 H 2.569435 3.921412 3.503308 8.052724 4.427201 46 H 2.756639 4.792217 4.175570 8.556083 5.070407 47 H 2.695595 4.495223 4.396650 9.427623 5.582047 48 H 3.437608 5.711967 5.399991 10.231203 6.522171 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428475 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039693 9.088892 9.052727 7.960473 6.744983 27 C 8.742975 9.662093 9.429801 8.224167 7.130940 28 C 10.124837 11.048123 10.798529 9.574751 8.501755 29 C 10.856413 11.878739 11.758070 10.592774 9.439727 30 C 10.305041 11.424553 11.465038 10.395884 9.157484 31 C 8.941639 10.082132 10.177912 9.157458 7.889955 32 H 8.031668 8.485605 8.196454 7.411312 6.896188 33 H 9.086051 10.059246 10.123017 9.227892 8.162534 34 H 5.161030 6.046577 5.877844 4.761889 3.580795 35 H 6.797584 8.069330 8.395018 7.546216 6.170063 36 H 2.925186 4.245391 5.260725 5.278618 4.282390 37 H 1.084723 2.136001 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875633 39 H 3.875115 3.408974 2.155312 1.084138 2.150647 40 H 3.397181 3.875420 3.392465 2.145666 1.083807 41 H 8.332239 9.136727 8.770693 7.509963 6.517923 42 H 11.935835 12.948633 12.801999 11.617416 10.484486 43 H 11.011479 12.183024 12.309379 11.289522 10.019156 44 H 7.008720 8.169539 8.490067 7.733644 6.498991 45 H 5.361577 6.453551 6.740637 6.028660 4.845876 46 H 6.427395 7.413012 7.282368 6.126775 4.895296 47 H 6.781924 7.935285 8.076617 7.110634 5.798419 48 H 7.826835 8.927746 8.917548 7.806734 6.524764 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824152 2.432289 1.385550 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384696 32 H 5.540764 5.471668 6.257560 7.030353 7.084586 33 H 3.038476 3.522508 3.890517 3.874892 3.430498 34 H 3.200153 3.616439 5.002470 5.883954 5.639436 35 H 2.741851 4.021307 4.968895 5.020340 4.064569 36 H 7.287528 8.328397 9.606737 10.007792 9.164795 37 H 8.326314 9.168237 10.531898 11.147190 10.472147 38 H 10.062370 10.680515 12.066666 12.865768 12.364962 39 H 8.198423 8.280153 9.582970 10.695568 10.638798 40 H 5.936287 6.206563 7.557989 8.548069 8.358931 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166664 1.083613 44 H 2.743357 3.986072 4.912565 4.963868 4.030676 45 H 3.457079 4.471200 5.688120 6.112647 5.416166 46 H 3.348611 3.696540 4.803862 5.520250 5.293114 47 H 4.008417 4.732352 5.658983 5.992660 5.437894 48 H 2.668315 3.178566 3.940605 4.284069 3.914609 31 32 33 34 35 31 C 0.000000 32 H 6.387113 0.000000 33 H 2.975612 4.164453 0.000000 34 H 4.435081 4.943922 4.908541 0.000000 35 H 2.795152 7.125474 4.727478 3.521262 0.000000 36 H 7.803571 8.848346 8.522499 5.294933 5.201027 37 H 9.090464 8.495915 9.251847 5.689594 6.804110 38 H 11.009092 9.252750 10.899746 7.070252 8.938499 39 H 9.472702 7.448089 9.512844 5.041757 8.089529 40 H 7.147480 6.504972 7.574986 2.790725 5.628686 41 H 3.371744 5.127950 4.106723 3.184372 4.515702 42 H 3.388299 7.790167 4.636817 6.936789 6.027317 43 H 2.134360 7.878989 3.949430 6.557289 4.532508 44 H 2.796475 5.164340 2.700429 3.627732 2.583765 45 H 4.097986 4.600115 3.801253 2.521773 3.093858 46 H 4.290369 7.312746 6.170766 2.632684 3.062786 47 H 4.443582 8.541670 6.760768 3.904549 2.515622 48 H 3.114266 7.776415 5.645516 3.731942 2.484141 36 37 38 39 40 36 H 0.000000 37 H 2.306183 0.000000 38 H 4.709972 2.464869 0.000000 39 H 6.292948 4.959580 4.301173 0.000000 40 H 4.751896 4.297530 4.959421 2.479881 0.000000 41 H 8.260559 8.870273 10.178158 7.461175 5.546020 42 H 11.070006 12.230291 13.939943 11.681356 9.573548 43 H 9.652044 11.092714 13.090100 11.586820 9.265056 44 H 5.957997 7.006983 8.971811 8.262649 6.071629 45 H 4.827643 5.469914 7.274742 6.601320 4.537819 46 H 5.805265 6.863058 8.440556 6.354875 4.009987 47 H 5.388798 6.970719 8.869159 7.527206 5.132076 48 H 6.710806 8.106390 9.919698 8.072534 5.681616 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479965 5.961038 4.502700 0.000000 45 H 4.552114 7.167961 6.064815 1.778415 0.000000 46 H 3.525023 6.483686 6.129882 4.755639 4.375150 47 H 4.897470 6.913623 6.022618 4.918735 4.847412 48 H 3.518075 5.187047 4.626107 4.443809 4.750877 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361374 0.0722600 0.0650453 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9195674797 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000067 0.000028 -0.000024 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2746. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1278 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2746. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2066 1014. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000064 -0.000003486 -0.000001512 2 9 -0.000000974 -0.000001359 -0.000000272 3 9 0.000001401 0.000003408 0.000001077 4 8 0.000000681 0.000000909 0.000000359 5 7 -0.000002648 0.000001061 0.000001319 6 7 -0.000002198 0.000001575 0.000001489 7 7 -0.000003135 0.000002485 0.000002504 8 7 0.000000643 -0.000000811 -0.000000760 9 7 0.000001122 0.000001314 0.000000064 10 6 -0.000002830 0.000002632 0.000001727 11 6 -0.000002995 0.000000974 0.000001434 12 6 -0.000001213 -0.000000379 0.000000175 13 6 -0.000000573 -0.000000173 0.000000117 14 6 0.000001146 -0.000000767 -0.000000651 15 6 0.000001900 -0.000000920 -0.000001004 16 6 0.000000583 -0.000002100 -0.000000791 17 6 -0.000000038 -0.000003173 -0.000001349 18 6 0.000000388 -0.000001699 -0.000001048 19 6 0.000001238 0.000000577 0.000000124 20 6 0.000000539 -0.000001130 -0.000000580 21 6 0.000000069 -0.000001767 -0.000000825 22 6 0.000000161 -0.000001160 -0.000000693 23 6 0.000000924 0.000000079 -0.000000194 24 6 0.000001310 0.000000834 -0.000000224 25 6 0.000001393 0.000000016 -0.000000388 26 6 0.000000100 0.000000532 0.000000010 27 6 0.000000804 0.000001646 0.000000633 28 6 0.000000534 0.000002337 0.000000742 29 6 0.000000463 0.000001491 0.000000461 30 6 -0.000000311 0.000000191 0.000000381 31 6 -0.000000560 -0.000000136 -0.000000139 32 1 -0.000003194 0.000003294 0.000002516 33 1 -0.000002848 0.000001172 0.000001269 34 1 0.000000475 0.000000620 0.000000099 35 1 0.000000237 -0.000001840 -0.000000950 36 1 -0.000000080 -0.000003834 -0.000001673 37 1 -0.000000514 -0.000002713 -0.000001073 38 1 -0.000000187 -0.000001664 -0.000000652 39 1 0.000002004 0.000001702 0.000000158 40 1 0.000001698 0.000000627 -0.000000284 41 1 0.000001036 0.000002410 0.000000728 42 1 0.000000346 0.000001876 0.000000768 43 1 -0.000000777 -0.000000381 0.000000095 44 1 -0.000002220 -0.000000973 0.000000123 45 1 -0.000001733 -0.000000693 0.000000269 46 1 0.000002726 -0.000000150 -0.000000876 47 1 0.000002702 -0.000001805 -0.000001642 48 1 0.000002338 -0.000000648 -0.000001061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003834 RMS 0.000001451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000451 RMS 0.000000084 Search for a local minimum. Step number 104 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 104 DE= 4.64D-11 DEPred=-4.34D-11 R=-1.07D+00 Trust test=-1.07D+00 RLast= 1.85D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 1 Eigenvalues --- 0.00177 0.00224 0.00289 0.00344 0.00685 Eigenvalues --- 0.00855 0.01008 0.01303 0.01450 0.01647 Eigenvalues --- 0.01736 0.01829 0.01928 0.02099 0.02104 Eigenvalues --- 0.02151 0.02161 0.02194 0.02199 0.02205 Eigenvalues --- 0.02211 0.02213 0.02228 0.02234 0.02243 Eigenvalues --- 0.02268 0.02273 0.02287 0.02325 0.02459 Eigenvalues --- 0.02490 0.02768 0.03092 0.03794 0.04589 Eigenvalues --- 0.04875 0.05158 0.05415 0.05558 0.05605 Eigenvalues --- 0.05667 0.06028 0.06622 0.06893 0.07372 Eigenvalues --- 0.07940 0.08431 0.08776 0.09522 0.12671 Eigenvalues --- 0.14745 0.15522 0.15950 0.15979 0.15986 Eigenvalues --- 0.16001 0.16004 0.16005 0.16010 0.16014 Eigenvalues --- 0.16034 0.16084 0.16257 0.17147 0.17657 Eigenvalues --- 0.18899 0.19878 0.21991 0.22021 0.22076 Eigenvalues --- 0.22806 0.22966 0.23386 0.23740 0.24169 Eigenvalues --- 0.24590 0.24679 0.24929 0.24963 0.24997 Eigenvalues --- 0.25159 0.25753 0.25969 0.26386 0.27696 Eigenvalues --- 0.29346 0.29619 0.29825 0.30972 0.31487 Eigenvalues --- 0.33313 0.34277 0.34409 0.34609 0.34636 Eigenvalues --- 0.34731 0.34961 0.34996 0.35441 0.35489 Eigenvalues --- 0.35504 0.35537 0.35556 0.35596 0.35681 Eigenvalues --- 0.35722 0.35859 0.36114 0.36399 0.37906 Eigenvalues --- 0.38618 0.39807 0.40522 0.42563 0.42582 Eigenvalues --- 0.43169 0.43825 0.45840 0.46090 0.46727 Eigenvalues --- 0.46890 0.47040 0.47374 0.47520 0.47788 Eigenvalues --- 0.48068 0.49167 0.50418 0.52141 0.52619 Eigenvalues --- 0.53380 0.53856 0.54357 0.56546 0.60132 Eigenvalues --- 0.65039 0.68844 1.30897 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-1.29696174D-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: 0.50673 0.49327 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002504 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 -0.00000 0.00000 3.27811 R2 3.24509 -0.00000 0.00000 0.00000 0.00000 3.24509 R3 2.55847 -0.00000 -0.00000 0.00000 0.00000 2.55847 R4 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 0.00000 0.00000 0.00000 0.00000 2.65472 R6 1.84069 0.00000 0.00000 -0.00000 0.00000 1.84069 R7 2.54744 0.00000 0.00000 0.00000 0.00000 2.54744 R8 2.54279 -0.00000 -0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 -0.00000 -0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R11 2.56916 -0.00000 -0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 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2.78605 R32 2.71805 0.00000 -0.00000 0.00000 0.00000 2.71805 R33 2.64731 -0.00000 -0.00000 -0.00000 -0.00000 2.64731 R34 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R35 2.61895 -0.00000 -0.00000 0.00000 0.00000 2.61895 R36 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R37 2.64540 0.00000 -0.00000 -0.00000 -0.00000 2.64540 R38 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R39 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R40 2.62105 -0.00000 -0.00000 -0.00000 -0.00000 2.62105 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63477 0.00000 0.00000 -0.00000 -0.00000 2.63477 R44 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R45 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R46 2.04525 -0.00000 -0.00000 -0.00000 -0.00000 2.04525 R47 2.61831 -0.00000 -0.00000 -0.00000 -0.00000 2.61831 R48 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R49 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61670 -0.00000 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-0.00000 0.00000 -0.00022 D98 -3.13421 -0.00000 -0.00000 0.00000 -0.00000 -3.13421 D99 3.13807 0.00000 0.00000 -0.00000 0.00000 3.13807 D100 0.00408 -0.00000 -0.00000 -0.00000 -0.00000 0.00408 D101 -3.11013 0.00000 0.00000 0.00000 0.00000 -3.11013 D102 0.02546 0.00000 0.00000 -0.00000 -0.00000 0.02546 D103 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D104 3.13583 0.00000 0.00000 -0.00000 -0.00000 3.13583 D105 -0.02050 0.00000 -0.00000 0.00000 0.00000 -0.02050 D106 3.10838 -0.00000 -0.00000 -0.00000 -0.00000 3.10838 D107 -3.13041 0.00000 -0.00000 0.00000 0.00000 -3.13041 D108 -0.00154 -0.00000 -0.00000 -0.00000 -0.00000 -0.00154 D109 3.14065 0.00000 0.00000 -0.00000 0.00000 3.14065 D110 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D111 0.00507 0.00000 0.00000 0.00000 0.00000 0.00507 D112 -3.13437 0.00000 0.00000 0.00000 0.00000 -3.13437 D113 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00006 -0.00000 -0.00000 0.00000 -0.00000 -0.00006 D115 -0.00135 -0.00000 -0.00000 -0.00000 -0.00000 -0.00135 D116 3.13938 -0.00000 0.00000 -0.00000 -0.00000 3.13938 D117 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D118 3.14050 -0.00000 0.00000 0.00000 0.00000 3.14050 D119 -3.14066 -0.00000 -0.00000 0.00000 -0.00000 -3.14066 D120 -0.00021 -0.00000 -0.00000 0.00000 0.00000 -0.00021 D121 3.13044 -0.00000 0.00000 -0.00000 -0.00000 3.13044 D122 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D123 -0.01003 -0.00000 -0.00000 -0.00000 -0.00000 -0.01003 D124 -3.13907 0.00000 0.00000 0.00000 0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.671313D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963042 7.943681 6.660950 2 9 0 -2.017633 10.800363 2.891120 3 9 0 2.343939 9.541036 -0.062668 4 8 0 1.107474 8.410686 4.434451 5 7 0 1.136135 11.165393 5.059627 6 7 0 2.178836 10.894617 5.869989 7 7 0 2.712392 12.542406 4.419266 8 7 0 -0.481838 7.355693 6.489845 9 7 0 3.710783 4.229974 12.044734 10 6 0 3.096909 11.744553 5.450733 11 6 0 1.473325 12.143704 4.199501 12 6 0 -0.086405 10.390985 5.135923 13 6 0 -0.045354 9.171873 4.179311 14 6 0 -1.329318 8.305113 4.363566 15 6 0 -1.300520 7.076313 3.444792 16 6 0 -1.461611 7.858349 5.796300 17 6 0 -2.194834 7.254299 8.033349 18 6 0 -0.875554 7.013313 7.768707 19 6 0 2.937352 4.702942 11.324591 20 6 0 0.107873 6.426482 8.697201 21 6 0 -0.142382 6.376803 10.074666 22 6 0 0.779896 5.809667 10.939793 23 6 0 1.975697 5.289816 10.430394 24 6 0 2.242059 5.342077 9.058058 25 6 0 1.310276 5.908290 8.200765 26 6 0 0.057530 9.665801 2.741239 27 6 0 1.171739 9.358333 1.961520 28 6 0 1.260276 9.850200 0.668266 29 6 0 0.278759 10.647966 0.102632 30 6 0 -0.837668 10.960961 0.871629 31 6 0 -0.925920 10.468043 2.162608 32 1 0 4.074856 11.795213 5.907737 33 1 0 0.791934 12.527176 3.452270 34 1 0 0.984177 7.984374 5.301534 35 1 0 -2.195665 8.924068 4.116265 36 1 0 -2.751485 7.048912 8.935556 37 1 0 -1.056057 6.799262 10.478835 38 1 0 0.585260 5.774280 12.005621 39 1 0 3.171113 4.938371 8.671748 40 1 0 1.505844 5.946553 7.135435 41 1 0 1.964100 8.743479 2.368321 42 1 0 0.391097 11.011734 -0.911549 43 1 0 -1.638649 11.580982 0.486638 44 1 0 -0.933329 11.037685 4.900437 45 1 0 -0.173317 10.049994 6.169140 46 1 0 -0.411193 6.478188 3.653675 47 1 0 -2.187128 6.460159 3.608861 48 1 0 -1.280093 7.382847 2.396580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823489 0.000000 3 F 8.713359 5.416095 0.000000 4 O 4.663098 4.225958 4.799023 0.000000 5 N 5.454073 3.844726 5.507743 2.824903 0.000000 6 N 5.981016 5.147124 6.087353 3.062434 1.348047 7 N 7.640940 5.267170 5.406637 4.432506 2.188793 8 N 2.555656 5.212988 7.462986 2.804204 4.379175 9 N 9.344340 12.640150 13.291532 9.064875 10.174506 10 C 7.254947 5.796693 5.984985 4.013147 2.081592 11 C 6.586370 3.962728 5.069313 3.758254 1.345588 12 C 4.073087 2.989377 5.801236 2.416401 1.449184 13 C 4.022424 2.863791 4.882559 1.404818 2.478910 14 C 2.842122 2.977944 5.883185 2.440107 3.839812 15 C 3.722899 3.832670 5.626653 2.925476 5.026485 16 C 1.734703 4.171892 7.186178 2.959714 4.269370 17 C 1.717227 6.248879 9.559033 5.019415 5.935911 18 C 2.539747 6.279884 8.836569 4.123386 5.350306 19 C 8.189419 11.526225 12.386645 8.035536 9.179185 20 C 3.984812 7.573585 9.562204 4.807006 6.061893 21 C 4.697306 8.642209 10.906865 6.124609 7.050944 22 C 6.072240 9.874936 11.722777 7.013706 7.961599 23 C 6.755949 10.156450 11.327525 6.815055 8.004524 24 C 6.293452 9.271946 10.041378 5.664043 7.149932 25 C 4.977458 7.949823 9.085683 4.526393 6.126517 26 C 5.239626 2.369810 3.620100 2.354711 2.964302 27 C 6.417344 3.621561 2.346225 2.649067 3.586781 28 C 7.575189 4.072907 1.343195 4.034811 4.585760 29 C 7.799613 3.615565 2.348954 4.945387 5.057136 30 C 6.865670 2.344451 3.607177 4.793869 4.634330 31 C 5.545931 1.353885 4.062410 3.678136 3.623684 32 H 8.058141 6.870817 6.612347 4.736133 3.122827 33 H 6.738241 3.345211 4.866266 4.243788 2.134601 34 H 4.174949 4.769775 5.748636 0.974051 3.193821 35 H 2.832922 2.247924 6.200978 3.357905 4.124847 36 H 2.453406 7.151722 10.636826 6.083250 6.861620 37 H 4.418431 8.631735 11.410547 6.619072 7.296343 38 H 6.772167 10.728965 12.764208 8.034049 8.809903 39 H 7.120607 9.731479 9.907511 5.854080 7.480933 40 H 4.917784 7.347692 8.089215 3.677766 5.628672 41 H 6.583545 4.512016 2.586519 2.261295 3.714071 42 H 8.832097 4.506323 2.587884 5.988186 6.019438 43 H 7.287394 2.556273 4.508229 5.759966 5.365107 44 H 4.097804 2.295516 6.132933 3.359039 2.079503 45 H 3.530014 3.835358 6.740256 2.708672 2.046900 46 H 4.207530 4.673686 5.548243 2.578858 5.132331 47 H 3.481110 4.402415 6.595642 3.916702 5.940373 48 H 4.618626 3.530999 4.882549 3.303005 5.218968 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470726 6.433692 0.000000 9 N 9.213675 11.324357 7.629219 0.000000 10 C 1.319479 1.359539 5.757541 10.016316 0.000000 11 C 2.201929 1.320056 5.656270 11.365782 2.088283 12 C 2.433889 3.602149 3.347009 10.005416 3.473433 13 C 3.282264 4.361563 2.971127 10.019771 4.255468 14 C 4.613240 5.856037 2.478040 10.050359 5.709917 15 C 5.706746 6.850638 3.165539 10.352477 6.719646 16 C 4.741014 6.423311 1.301393 8.886039 6.000176 17 C 6.087777 8.068863 2.308039 7.753326 7.405054 18 C 5.291404 7.393442 1.381205 6.860457 6.598340 19 C 8.286428 10.449465 6.488661 1.157800 9.171257 20 C 5.678579 7.904985 2.466499 5.386240 6.910555 21 C 6.593786 8.840132 3.731541 4.830830 7.790154 22 C 7.315509 9.569827 4.876906 3.508051 8.409590 23 C 7.228580 9.448621 5.082839 2.596128 8.229081 24 C 6.403006 8.578132 4.250880 3.509153 7.398328 25 C 5.572287 7.763837 2.869476 4.832730 6.694527 26 C 3.974795 4.258981 4.436165 11.377587 4.571694 27 C 4.318627 4.307255 5.220212 11.593878 4.644882 28 C 5.384466 4.840105 6.568737 12.923465 5.462031 29 C 6.077296 5.305167 7.225929 13.985106 6.143830 30 C 5.838433 5.262093 6.684977 13.814226 6.087947 31 C 4.854498 4.757395 5.348730 12.572547 5.350177 32 H 2.099379 2.151779 6.388400 9.748236 1.080648 33 H 3.230186 2.150226 6.131361 12.296083 3.149486 34 H 3.196853 4.953866 1.989100 8.185392 4.315651 35 H 5.108314 6.105179 3.321278 10.944463 6.143881 36 H 6.963851 8.968239 3.350659 7.705472 8.270233 37 H 6.962609 9.159874 4.068339 5.637024 8.184426 38 H 8.148823 10.386771 5.836382 3.486446 9.215156 39 H 6.656677 8.724413 4.893689 3.488568 7.530243 40 H 5.151467 7.234543 2.520583 5.648859 6.243917 41 H 4.115238 4.381571 4.989541 10.819223 4.448703 42 H 7.014198 6.012400 8.301161 14.995928 6.952487 43 H 6.635115 5.943186 7.431674 14.705214 6.862544 44 H 3.262831 3.973285 4.035731 10.906588 4.128596 45 H 2.517042 4.195413 2.730805 9.136819 3.752601 46 H 5.578992 6.864231 2.969657 9.615353 6.578054 47 H 6.621085 7.852120 3.465554 10.532000 7.696646 48 H 6.030032 6.830245 4.170463 11.310894 6.892784 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337450 1.550170 0.000000 14 C 4.755681 2.547985 1.560060 0.000000 15 C 5.825998 3.914211 2.550751 1.534577 0.000000 16 C 5.433957 2.956609 2.519084 1.506594 2.483368 17 C 7.215266 4.762284 4.811545 3.914158 4.678282 18 C 6.676629 4.354649 4.269939 3.670100 4.345205 19 C 10.405538 8.932891 8.939961 8.923899 9.256548 20 C 7.401378 5.332704 5.288855 4.937121 5.476646 21 C 8.389590 6.364587 6.525109 6.143603 6.766522 22 C 9.275365 7.444720 7.595366 7.343215 7.880835 23 C 9.276432 7.635811 7.630928 7.538007 7.919836 24 C 8.393965 6.804142 6.610731 6.600952 6.860480 25 C 7.410606 5.607007 5.353578 5.237968 5.549757 26 C 3.204841 2.506216 1.524008 2.531158 3.007447 27 C 3.585778 3.567370 2.536667 3.624139 3.676925 28 C 4.216061 4.697441 3.806866 4.769542 4.686281 29 C 4.522007 5.053059 4.347782 5.121565 5.140123 30 C 4.220699 4.367319 3.843092 4.414620 4.682509 31 C 3.565550 3.090522 2.553927 3.112108 3.645293 32 H 3.131690 4.459109 5.181264 6.615917 7.564971 33 H 1.081526 2.858230 3.533793 4.812066 5.838692 34 H 4.330562 2.639194 1.931184 2.516925 3.080893 35 H 4.882056 2.764150 2.165461 1.093078 2.160176 36 H 8.138559 5.719206 5.869581 4.950120 5.679307 37 H 8.625014 6.510561 6.806968 6.303869 7.043740 38 H 10.114036 8.304086 8.555258 8.274764 8.862236 39 H 8.648717 7.269421 6.960617 7.081614 7.203288 40 H 6.857510 5.127014 4.641936 4.613481 4.772094 41 H 3.893021 3.818176 2.738816 3.875535 3.820469 42 H 5.345597 6.097971 5.430693 6.173529 6.109568 43 H 4.877130 5.043948 4.688095 5.085035 5.399728 44 H 2.739813 1.091309 2.188556 2.812825 4.236296 45 H 3.312783 1.091497 2.178737 2.764244 4.187534 46 H 5.995616 4.196728 2.768767 2.164384 1.091919 47 H 6.786049 4.711300 3.502285 2.170087 1.092080 48 H 5.787710 4.240022 2.811285 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737537 6.609163 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715905 3.024820 2.502026 3.721409 1.400894 22 C 5.973021 4.402659 3.774264 2.455102 2.421011 23 C 6.315638 5.195994 4.264347 1.438328 2.790114 24 C 5.539663 4.938891 3.764966 2.455422 2.420930 25 C 4.155423 3.758399 2.487087 3.722705 1.400266 26 C 3.861097 6.236578 5.760362 10.324595 6.780059 27 C 4.887743 7.254508 6.588927 10.604582 7.422733 28 C 6.137823 8.539375 7.938889 11.952578 8.804185 29 C 6.574854 8.973957 8.562234 12.974737 9.576886 30 C 5.853878 8.177498 7.947015 12.754528 9.093686 31 C 4.505684 6.812041 6.585290 11.493616 7.752668 32 H 6.794394 8.027898 7.129960 8.996473 7.234731 33 H 5.689542 7.596729 7.198251 11.304640 8.074386 34 H 2.498510 4.254636 3.238595 7.131613 3.837381 35 H 2.120639 4.258130 4.328280 9.804373 5.703438 36 H 3.489110 1.079825 2.209506 6.601055 2.936011 37 H 4.817912 2.735740 2.724553 4.588809 2.160536 38 H 6.862120 5.069351 4.649797 2.672808 3.405716 39 H 6.185192 5.879155 4.636419 2.673509 3.405666 40 H 3.775452 4.026347 2.685157 4.598349 2.150295 41 H 4.926459 7.183797 6.342025 9.873598 6.990621 42 H 7.640131 10.040745 9.640468 14.000264 10.650485 43 H 6.487053 8.716787 8.629858 13.627489 9.850511 44 H 3.345120 5.071542 4.942254 9.817377 6.063226 45 H 2.569440 3.921443 3.503310 8.052695 4.427189 46 H 2.756640 4.792209 4.175582 8.556121 5.070430 47 H 2.695589 4.495199 4.396650 9.427651 5.582058 48 H 3.437607 5.711956 5.399996 10.231232 6.522186 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428475 1.398923 0.000000 25 C 2.416863 2.791650 2.407601 1.387000 0.000000 26 C 8.039690 9.088887 9.052718 7.960462 6.744974 27 C 8.742973 9.662089 9.429794 8.224157 7.130931 28 C 10.124836 11.048119 10.798522 9.574742 8.501747 29 C 10.856411 11.878735 11.758063 10.592764 9.439720 30 C 10.305038 11.424547 11.465029 10.395874 9.157476 31 C 8.941636 10.082126 10.177903 9.157448 7.889947 32 H 8.031659 8.485582 8.196407 7.411250 6.896139 33 H 9.086042 10.059228 10.122988 9.227858 8.162507 34 H 5.161028 6.046573 5.877836 4.761877 3.580783 35 H 6.797579 8.069324 8.395015 7.546216 6.170063 36 H 2.925187 4.245391 5.260723 5.278614 4.282387 37 H 1.084724 2.136002 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332237 9.136724 8.770687 7.509952 6.517913 42 H 11.935833 12.948629 12.801991 11.617407 10.484479 43 H 11.011475 12.183017 12.309369 11.289512 10.019150 44 H 7.008713 8.169524 8.490044 7.733618 6.498970 45 H 5.361569 6.453535 6.740611 6.028629 4.845850 46 H 6.427415 7.413038 7.282403 6.126814 4.895331 47 H 6.781930 7.935297 8.076641 7.110665 5.798446 48 H 7.826846 8.927763 8.917573 7.806765 6.524790 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540759 5.471664 6.257555 7.030347 7.084579 33 H 3.038483 3.522521 3.890530 3.874900 3.430502 34 H 3.200153 3.616440 5.002470 5.883954 5.639437 35 H 2.741852 4.021309 4.968898 5.020343 4.064572 36 H 7.287540 8.328403 9.606744 10.007803 9.164810 37 H 8.326314 9.168237 10.531898 11.147190 10.472145 38 H 10.062365 10.680513 12.066664 12.865765 12.364956 39 H 8.198410 8.280140 9.582958 10.695557 10.638786 40 H 5.936276 6.206550 7.557978 8.548060 8.358923 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166665 1.083613 44 H 2.743356 3.986072 4.912565 4.963867 4.030674 45 H 3.457080 4.471201 5.688121 6.112648 5.416165 46 H 3.348600 3.696526 4.803847 5.520235 5.293101 47 H 4.008416 4.732350 5.658982 5.992660 5.437894 48 H 2.668315 3.178570 3.940606 4.284066 3.914602 31 32 33 34 35 31 C 0.000000 32 H 6.387107 0.000000 33 H 2.975614 4.164453 0.000000 34 H 4.435081 4.943913 4.908542 0.000000 35 H 2.795154 7.125467 4.727475 3.521261 0.000000 36 H 7.803587 8.848389 8.522536 5.294938 5.201030 37 H 9.090463 8.495924 9.251847 5.689594 6.804102 38 H 11.009086 9.252735 10.899730 7.070249 8.938492 39 H 9.472690 7.448006 9.512802 5.041742 8.089531 40 H 7.147472 6.504912 7.574956 2.790706 5.628690 41 H 3.371744 5.127947 4.106736 3.184373 4.515702 42 H 3.388299 7.790160 4.636825 6.936790 6.027321 43 H 2.134360 7.878982 3.949430 6.557289 4.532511 44 H 2.796473 5.164341 2.700427 3.627728 2.583756 45 H 4.097985 4.600119 3.801253 2.521769 3.093849 46 H 4.290358 7.312742 6.170765 2.632697 3.062786 47 H 4.443583 8.541667 6.760771 3.904555 2.515627 48 H 3.114260 7.776418 5.645520 3.731958 2.484139 36 37 38 39 40 36 H 0.000000 37 H 2.306190 0.000000 38 H 4.709973 2.464870 0.000000 39 H 6.292943 4.959580 4.301173 0.000000 40 H 4.751892 4.297530 4.959422 2.479881 0.000000 41 H 8.260562 8.870274 10.178158 7.461161 5.546005 42 H 11.070016 12.230291 13.939939 11.681345 9.573540 43 H 9.652061 11.092712 13.090093 11.586808 9.265049 44 H 5.958035 7.006983 8.971799 8.262618 6.071606 45 H 4.827681 5.469914 7.274728 6.601284 4.537789 46 H 5.805252 6.863071 8.440581 6.354920 4.010027 47 H 5.388767 6.970714 8.869168 7.527244 5.132111 48 H 6.710791 8.106393 9.919712 8.072572 5.681649 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529593 0.000000 44 H 4.479966 5.961037 4.502697 0.000000 45 H 4.552116 7.167961 6.064813 1.778415 0.000000 46 H 3.525010 6.483671 6.129869 4.755634 4.375152 47 H 4.897468 6.913623 6.022619 4.918732 4.847410 48 H 3.518083 5.187043 4.626098 4.443803 4.750878 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361368 0.0722602 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9196506364 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000039 -0.000013 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 587. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2652 24. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 587. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2413 612. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 -0.000000094 -0.000003273 -0.000001518 2 9 -0.000001067 -0.000001428 -0.000000318 3 9 0.000001352 0.000003444 0.000001138 4 8 0.000000514 0.000001029 0.000000281 5 7 -0.000002090 0.000000783 0.000001083 6 7 -0.000002371 0.000001615 0.000001418 7 7 -0.000003230 0.000002556 0.000002012 8 7 0.000000577 -0.000001235 -0.000000571 9 7 0.000001276 0.000001151 0.000000225 10 6 -0.000003051 0.000002458 0.000002236 11 6 -0.000002857 0.000001453 0.000001505 12 6 -0.000001672 -0.000000280 0.000000375 13 6 0.000000029 0.000000019 0.000000014 14 6 0.000000575 -0.000001278 -0.000000822 15 6 0.000002194 -0.000000949 -0.000001133 16 6 0.000000607 -0.000001736 -0.000000878 17 6 0.000000221 -0.000003008 -0.000001402 18 6 0.000000502 -0.000001758 -0.000001046 19 6 0.000000825 0.000000876 -0.000000264 20 6 0.000000586 -0.000001127 -0.000000783 21 6 0.000000076 -0.000001751 -0.000000801 22 6 0.000000370 -0.000001233 -0.000000595 23 6 0.000001014 0.000000021 -0.000000183 24 6 0.000001433 0.000000675 0.000000037 25 6 0.000001225 0.000000126 -0.000000332 26 6 0.000000055 0.000000501 0.000000253 27 6 0.000000681 0.000001809 0.000000571 28 6 0.000000785 0.000002226 0.000000778 29 6 0.000000244 0.000001475 0.000000610 30 6 -0.000000346 0.000000246 0.000000154 31 6 -0.000000382 -0.000000218 0.000000050 32 1 -0.000003179 0.000003334 0.000002492 33 1 -0.000002843 0.000000970 0.000001336 34 1 0.000000559 0.000000637 0.000000113 35 1 0.000000168 -0.000001929 -0.000000924 36 1 -0.000000099 -0.000003790 -0.000001682 37 1 -0.000000498 -0.000002703 -0.000001064 38 1 -0.000000195 -0.000001633 -0.000000715 39 1 0.000001928 0.000001683 0.000000134 40 1 0.000001673 0.000000590 -0.000000231 41 1 0.000001089 0.000002390 0.000000738 42 1 0.000000343 0.000001878 0.000000736 43 1 -0.000000752 -0.000000401 0.000000053 44 1 -0.000002072 -0.000001008 0.000000215 45 1 -0.000001678 -0.000000669 0.000000203 46 1 0.000002615 -0.000000163 -0.000000886 47 1 0.000002655 -0.000001779 -0.000001632 48 1 0.000002308 -0.000000598 -0.000000980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003790 RMS 0.000001442 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 0.000000067 Search for a local minimum. Step number 105 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 105 DE= -1.00D-11 DEPred=-3.67D-11 R= 2.73D-01 Trust test= 2.73D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 Eigenvalues --- 0.00094 0.00283 0.00336 0.00432 0.00685 Eigenvalues --- 0.00869 0.01066 0.01311 0.01382 0.01643 Eigenvalues --- 0.01717 0.01824 0.01926 0.02101 0.02119 Eigenvalues --- 0.02153 0.02161 0.02194 0.02199 0.02206 Eigenvalues --- 0.02212 0.02221 0.02226 0.02234 0.02242 Eigenvalues --- 0.02267 0.02276 0.02294 0.02327 0.02465 Eigenvalues --- 0.02491 0.02748 0.03110 0.03718 0.04576 Eigenvalues --- 0.04898 0.05240 0.05405 0.05565 0.05650 Eigenvalues --- 0.05674 0.05999 0.06653 0.06963 0.07248 Eigenvalues --- 0.08045 0.08471 0.08714 0.09505 0.12677 Eigenvalues --- 0.15250 0.15613 0.15948 0.15980 0.15988 Eigenvalues --- 0.16001 0.16004 0.16005 0.16011 0.16013 Eigenvalues --- 0.16032 0.16107 0.16275 0.17341 0.18034 Eigenvalues --- 0.18929 0.19635 0.21933 0.22039 0.22124 Eigenvalues --- 0.22965 0.23085 0.23540 0.23834 0.24242 Eigenvalues --- 0.24648 0.24726 0.24957 0.24977 0.24991 Eigenvalues --- 0.25240 0.25747 0.25939 0.26276 0.27906 Eigenvalues --- 0.29326 0.29616 0.30217 0.31102 0.31656 Eigenvalues --- 0.33332 0.34336 0.34497 0.34643 0.34689 Eigenvalues --- 0.34756 0.34965 0.34977 0.35442 0.35482 Eigenvalues --- 0.35496 0.35538 0.35555 0.35598 0.35696 Eigenvalues --- 0.35732 0.35848 0.36120 0.36416 0.38081 Eigenvalues --- 0.38545 0.39631 0.40433 0.42501 0.42581 Eigenvalues --- 0.43204 0.43766 0.45840 0.46117 0.46733 Eigenvalues --- 0.46967 0.47024 0.47342 0.47663 0.47842 Eigenvalues --- 0.48076 0.49487 0.50449 0.51916 0.52617 Eigenvalues --- 0.53468 0.54014 0.54298 0.56601 0.60135 Eigenvalues --- 0.65088 0.68719 1.30835 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-8.59695004D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.54993 0.45007 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001093 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 -0.00000 0.00000 -0.00000 3.27811 R2 3.24509 0.00000 -0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 0.00000 -0.00000 0.00000 -0.00000 2.55847 R4 2.53827 -0.00000 -0.00000 0.00000 -0.00000 2.53827 R5 2.65472 -0.00000 -0.00000 0.00000 -0.00000 2.65472 R6 1.84069 0.00000 -0.00000 0.00000 0.00000 1.84069 R7 2.54744 -0.00000 -0.00000 0.00000 -0.00000 2.54744 R8 2.54279 0.00000 0.00000 -0.00000 0.00000 2.54279 R9 2.73856 0.00000 0.00000 -0.00000 0.00000 2.73856 R10 2.49345 -0.00000 -0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 0.00000 0.00000 -0.00000 0.00000 2.56916 R12 2.49454 0.00000 -0.00000 0.00000 0.00000 2.49454 R13 2.45928 0.00000 0.00000 -0.00000 0.00000 2.45928 R14 2.61010 -0.00000 0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 0.00000 0.00000 -0.00000 0.00000 2.18792 R16 2.04213 0.00000 -0.00000 0.00000 -0.00000 2.04213 R17 2.04379 -0.00000 -0.00000 0.00000 0.00000 2.04379 R18 2.92940 0.00000 0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 -0.00000 -0.00000 0.00000 0.00000 2.06227 R20 2.06263 -0.00000 -0.00000 0.00000 0.00000 2.06263 R21 2.94809 0.00000 0.00000 -0.00000 0.00000 2.94809 R22 2.87996 -0.00000 -0.00000 0.00000 -0.00000 2.87996 R23 2.89993 0.00000 -0.00000 0.00000 -0.00000 2.89993 R24 2.84705 0.00000 -0.00000 0.00000 -0.00000 2.84705 R25 2.06562 0.00000 -0.00000 0.00000 -0.00000 2.06562 R26 2.06343 -0.00000 -0.00000 0.00000 -0.00000 2.06343 R27 2.06373 0.00000 0.00000 -0.00000 0.00000 2.06373 R28 2.06416 -0.00000 -0.00000 0.00000 0.00000 2.06416 R29 2.58320 -0.00000 0.00000 0.00000 0.00000 2.58320 R30 2.04057 0.00000 -0.00000 0.00000 0.00000 2.04057 R31 2.78605 -0.00000 0.00000 -0.00000 0.00000 2.78605 R32 2.71805 -0.00000 -0.00000 -0.00000 -0.00000 2.71805 R33 2.64731 0.00000 0.00000 0.00000 0.00000 2.64731 R34 2.64612 -0.00000 -0.00000 0.00000 -0.00000 2.64612 R35 2.61895 0.00000 -0.00000 -0.00000 -0.00000 2.61895 R36 2.04983 0.00000 -0.00000 0.00000 -0.00000 2.04983 R37 2.64540 -0.00000 0.00000 -0.00000 -0.00000 2.64540 R38 2.04852 -0.00000 -0.00000 0.00000 -0.00000 2.04852 R39 2.64358 -0.00000 -0.00000 -0.00000 -0.00000 2.64358 R40 2.62105 0.00000 0.00000 -0.00000 0.00000 2.62105 R41 2.04872 -0.00000 -0.00000 0.00000 -0.00000 2.04872 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63477 -0.00000 0.00000 0.00000 0.00000 2.63477 R44 2.63587 0.00000 -0.00000 0.00000 0.00000 2.63587 R45 2.62003 -0.00000 -0.00000 0.00000 -0.00000 2.62003 R46 2.04525 0.00000 0.00000 -0.00000 0.00000 2.04525 R47 2.61831 0.00000 0.00000 -0.00000 0.00000 2.61831 R48 2.62919 -0.00000 -0.00000 0.00000 -0.00000 2.62919 R49 2.04712 -0.00000 0.00000 -0.00000 0.00000 2.04712 R50 2.61669 0.00000 0.00000 -0.00000 0.00000 2.61669 R51 2.04773 -0.00000 -0.00000 0.00000 -0.00000 2.04773 A1 1.56221 -0.00000 -0.00000 -0.00000 -0.00000 1.56221 A2 1.87019 0.00000 0.00000 -0.00000 0.00000 1.87019 A3 1.91396 0.00000 0.00000 -0.00000 0.00000 1.91396 A4 2.11010 -0.00000 -0.00000 0.00000 -0.00000 2.11010 A5 2.25696 -0.00000 0.00000 -0.00000 0.00000 2.25696 A6 1.79034 -0.00000 0.00000 0.00000 0.00000 1.79034 A7 1.78701 -0.00000 -0.00000 0.00000 -0.00000 1.78701 A8 1.95473 0.00000 -0.00000 -0.00000 -0.00000 1.95473 A9 2.00678 0.00000 0.00000 0.00000 0.00000 2.00678 A10 2.12408 0.00000 0.00000 -0.00000 0.00000 2.12408 A11 2.15231 -0.00000 -0.00000 0.00000 -0.00000 2.15231 A12 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A13 2.14307 -0.00000 -0.00000 0.00000 -0.00000 2.14307 A14 2.21343 0.00000 0.00000 -0.00000 0.00000 2.21343 A15 1.94488 0.00000 -0.00000 0.00000 0.00000 1.94488 A16 1.90357 -0.00000 0.00000 0.00000 0.00000 1.90357 A17 1.85871 -0.00000 -0.00000 -0.00000 -0.00000 1.85871 A18 1.93203 -0.00000 0.00000 -0.00000 0.00000 1.93203 A19 1.91832 -0.00000 0.00000 -0.00000 -0.00000 1.91832 A20 1.90455 0.00000 0.00000 -0.00000 0.00000 1.90455 A21 1.91323 0.00000 -0.00000 0.00000 -0.00000 1.91323 A22 1.93146 0.00000 -0.00000 0.00000 -0.00000 1.93146 A23 1.86668 -0.00000 0.00000 0.00000 0.00000 1.86668 A24 1.92012 -0.00000 0.00000 -0.00000 -0.00000 1.92012 A25 1.90626 0.00000 -0.00000 0.00000 0.00000 1.90626 A26 1.92525 0.00000 0.00000 0.00000 0.00000 1.92525 A27 1.93770 0.00000 -0.00000 0.00000 0.00000 1.93770 A28 1.92767 -0.00000 -0.00000 0.00000 -0.00000 1.92766 A29 1.88702 -0.00000 0.00000 -0.00000 0.00000 1.88702 A30 1.91087 0.00000 0.00000 -0.00000 0.00000 1.91087 A31 1.91011 -0.00000 0.00000 0.00000 0.00000 1.91011 A32 1.88964 0.00000 0.00000 0.00000 0.00000 1.88964 A33 1.91705 -0.00000 0.00000 -0.00000 0.00000 1.91705 A34 1.92474 -0.00000 -0.00000 0.00000 -0.00000 1.92474 A35 1.92856 -0.00000 -0.00000 0.00000 -0.00000 1.92856 A36 1.90015 0.00000 -0.00000 -0.00000 -0.00000 1.90015 A37 1.89871 0.00000 0.00000 -0.00000 0.00000 1.89871 A38 1.89408 0.00000 -0.00000 0.00000 0.00000 1.89408 A39 1.98777 0.00000 0.00000 0.00000 0.00000 1.98777 A40 2.13580 -0.00000 0.00000 -0.00000 0.00000 2.13580 A41 2.15943 -0.00000 -0.00000 -0.00000 -0.00000 2.15943 A42 1.92602 0.00000 0.00000 -0.00000 0.00000 1.92602 A43 2.11004 -0.00000 -0.00000 -0.00000 -0.00000 2.11004 A44 2.24687 -0.00000 0.00000 0.00000 0.00000 2.24687 A45 1.99397 0.00000 -0.00000 0.00000 -0.00000 1.99397 A46 2.08477 0.00000 -0.00000 0.00000 -0.00000 2.08477 A47 2.20435 -0.00000 0.00000 -0.00000 0.00000 2.20435 A48 2.11087 0.00000 0.00000 -0.00000 0.00000 2.11087 A49 2.09071 0.00000 -0.00000 0.00000 0.00000 2.09071 A50 2.08160 -0.00000 -0.00000 -0.00000 -0.00000 2.08159 A51 2.10532 -0.00000 0.00000 0.00000 0.00000 2.10532 A52 2.09789 0.00000 0.00000 0.00000 0.00000 2.09789 A53 2.07982 0.00000 -0.00000 -0.00000 -0.00000 2.07982 A54 2.08665 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.674104D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963033 7.943707 6.660959 2 9 0 -2.017635 10.800357 2.891115 3 9 0 2.343943 9.541036 -0.062667 4 8 0 1.107476 8.410691 4.434454 5 7 0 1.136130 11.165400 5.059624 6 7 0 2.178829 10.894631 5.869990 7 7 0 2.712383 12.542418 4.419264 8 7 0 -0.481837 7.355689 6.489844 9 7 0 3.710776 4.229948 12.044727 10 6 0 3.096900 11.744569 5.450735 11 6 0 1.473318 12.143709 4.199496 12 6 0 -0.086408 10.390988 5.135920 13 6 0 -0.045353 9.171874 4.179310 14 6 0 -1.329315 8.305112 4.363567 15 6 0 -1.300512 7.076308 3.444798 16 6 0 -1.461608 7.858353 5.796302 17 6 0 -2.194827 7.254324 8.033358 18 6 0 -0.875551 7.013321 7.768711 19 6 0 2.937346 4.702921 11.324585 20 6 0 0.107874 6.426482 8.697203 21 6 0 -0.142379 6.376802 10.074668 22 6 0 0.779897 5.809659 10.939793 23 6 0 1.975694 5.289802 10.430391 24 6 0 2.242055 5.342065 9.058055 25 6 0 1.310274 5.908285 8.200764 26 6 0 0.057531 9.665800 2.741238 27 6 0 1.171742 9.358334 1.961520 28 6 0 1.260279 9.850199 0.668266 29 6 0 0.278760 10.647961 0.102629 30 6 0 -0.837669 10.960953 0.871625 31 6 0 -0.925921 10.468038 2.162604 32 1 0 4.074845 11.795235 5.907743 33 1 0 0.791928 12.527176 3.452262 34 1 0 0.984178 7.984376 5.301535 35 1 0 -2.195663 8.924062 4.116262 36 1 0 -2.751475 7.048948 8.935569 37 1 0 -1.056052 6.799263 10.478838 38 1 0 0.585261 5.774269 12.005620 39 1 0 3.171106 4.938355 8.671743 40 1 0 1.505841 5.946549 7.135434 41 1 0 1.964104 8.743483 2.368323 42 1 0 0.391098 11.011727 -0.911552 43 1 0 -1.638652 11.580972 0.486631 44 1 0 -0.933334 11.037685 4.900434 45 1 0 -0.173319 10.049999 6.169138 46 1 0 -0.411184 6.478185 3.653685 47 1 0 -2.187120 6.460153 3.608865 48 1 0 -1.280082 7.382839 2.396584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823479 0.000000 3 F 8.713358 5.416095 0.000000 4 O 4.663094 4.225958 4.799023 0.000000 5 N 5.454055 3.844727 5.507743 2.824903 0.000000 6 N 5.980997 5.147125 6.087356 3.062437 1.348047 7 N 7.640922 5.267171 5.406639 4.432508 2.188793 8 N 2.555657 5.212990 7.462987 2.804207 4.379183 9 N 9.344340 12.640157 13.291533 9.064879 10.174524 10 C 7.254928 5.796694 5.984990 4.013151 2.081592 11 C 6.586352 3.962728 5.069313 3.758254 1.345588 12 C 4.073069 2.989377 5.801236 2.416401 1.449184 13 C 4.022417 2.863791 4.882559 1.404818 2.478910 14 C 2.842123 2.977944 5.883186 2.440107 3.839813 15 C 3.722910 3.832672 5.626655 2.925475 5.026486 16 C 1.734703 4.171890 7.186178 2.959713 4.269367 17 C 1.717227 6.248873 9.559032 5.019412 5.935897 18 C 2.539747 6.279884 8.836569 4.123385 5.350305 19 C 8.189419 11.526231 12.386646 8.035540 9.179202 20 C 3.984812 7.573588 9.562205 4.807007 6.061900 21 C 4.697306 8.642214 10.906866 6.124611 7.050952 22 C 6.072240 9.874942 11.722778 7.013709 7.961611 23 C 6.755950 10.156455 11.327526 6.815058 8.004539 24 C 6.293453 9.271950 10.041379 5.664046 7.149947 25 C 4.977459 7.949825 9.085683 4.526395 6.126528 26 C 5.239621 2.369810 3.620101 2.354711 2.964302 27 C 6.417340 3.621561 2.346225 2.649067 3.586781 28 C 7.575186 4.072907 1.343195 4.034811 4.585760 29 C 7.799609 3.615565 2.348954 4.945387 5.057136 30 C 6.865664 2.344451 3.607177 4.793869 4.634331 31 C 5.545924 1.353885 4.062410 3.678136 3.623685 32 H 8.058122 6.870819 6.612354 4.736138 3.122827 33 H 6.738223 3.345211 4.866262 4.243786 2.134601 34 H 4.174945 4.769775 5.748636 0.974052 3.193825 35 H 2.832920 2.247924 6.200978 3.357905 4.124848 36 H 2.453406 7.151714 10.636824 6.083246 6.861603 37 H 4.418430 8.631740 11.410548 6.619073 7.296348 38 H 6.772167 10.728971 12.764209 8.034051 8.809915 39 H 7.120608 9.731483 9.907511 5.854084 7.480950 40 H 4.917785 7.347692 8.089215 3.677768 5.628683 41 H 6.583544 4.512016 2.586519 2.261295 3.714071 42 H 8.832093 4.506323 2.587884 5.988186 6.019438 43 H 7.287387 2.556273 4.508229 5.759966 5.365108 44 H 4.097783 2.295517 6.132933 3.359039 2.079503 45 H 3.529994 3.835359 6.740256 2.708671 2.046899 46 H 4.207539 4.673689 5.548248 2.578858 5.132332 47 H 3.481128 4.402415 6.595644 3.916702 5.940373 48 H 4.618636 3.531002 4.882550 3.303003 5.218968 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470735 6.433700 0.000000 9 N 9.213698 11.324381 7.629219 0.000000 10 C 1.319479 1.359539 5.757549 10.016341 0.000000 11 C 2.201929 1.320056 5.656277 11.365803 2.088283 12 C 2.433889 3.602149 3.347015 10.005429 3.473434 13 C 3.282267 4.361565 2.971130 10.019776 4.255471 14 C 4.613241 5.856039 2.478039 10.050358 5.709919 15 C 5.706747 6.850640 3.165532 10.352466 6.719649 16 C 4.741012 6.423309 1.301393 8.886039 6.000174 17 C 6.087763 8.068849 2.308039 7.753326 7.405040 18 C 5.291403 7.393441 1.381205 6.860457 6.598340 19 C 8.286449 10.449487 6.488661 1.157800 9.171280 20 C 5.678586 7.904991 2.466499 5.386240 6.910563 21 C 6.593793 8.840140 3.731543 4.830830 7.790161 22 C 7.315521 9.569840 4.876907 3.508051 8.409603 23 C 7.228598 9.448639 5.082839 2.596128 8.229100 24 C 6.403026 8.578150 4.250879 3.509153 7.398349 25 C 5.572302 7.763850 2.869475 4.832729 6.694543 26 C 3.974798 4.258984 4.436167 11.377591 4.571697 27 C 4.318631 4.307258 5.220213 11.593881 4.644887 28 C 5.384469 4.840107 6.568738 12.923467 5.462035 29 C 6.077299 5.305170 7.225931 13.985110 6.143834 30 C 5.838435 5.262095 6.684979 13.814231 6.087950 31 C 4.854500 4.757397 5.348732 12.572552 5.350180 32 H 2.099379 2.151779 6.388408 9.748265 1.080648 33 H 3.230186 2.150226 6.131367 12.296101 3.149486 34 H 3.196861 4.953871 1.989102 8.185396 4.315658 35 H 5.108315 6.105180 3.321278 10.944464 6.143883 36 H 6.963831 8.968220 3.350659 7.705473 8.270212 37 H 6.962612 9.159878 4.068342 5.637024 8.184429 38 H 8.148835 10.386784 5.836383 3.486446 9.215168 39 H 6.656700 8.724435 4.893687 3.488568 7.530269 40 H 5.151483 7.234556 2.520580 5.648859 6.243934 41 H 4.115242 4.381574 4.989542 10.819225 4.448709 42 H 7.014201 6.012403 8.301163 14.995931 6.952491 43 H 6.635117 5.943188 7.431676 14.705220 6.862546 44 H 3.262830 3.973286 4.035737 10.906602 4.128596 45 H 2.517040 4.195413 2.730813 9.136833 3.752599 46 H 5.578994 6.864234 2.969647 9.615337 6.578058 47 H 6.621086 7.852122 3.465547 10.531987 7.696648 48 H 6.030033 6.830247 4.170457 11.310881 6.892786 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337450 1.550170 0.000000 14 C 4.755681 2.547985 1.560060 0.000000 15 C 5.825999 3.914211 2.550751 1.534577 0.000000 16 C 5.433955 2.956606 2.519083 1.506594 2.483369 17 C 7.215253 4.762272 4.811540 3.914158 4.678287 18 C 6.676628 4.354649 4.269939 3.670100 4.345203 19 C 10.405557 8.932904 8.939966 8.923898 9.256536 20 C 7.401384 5.332709 5.288857 4.937121 5.476640 21 C 8.389597 6.364593 6.525112 6.143604 6.766517 22 C 9.275377 7.444729 7.595370 7.343215 7.880828 23 C 9.276447 7.635822 7.630932 7.538006 7.919826 24 C 8.393981 6.804153 6.610735 6.600950 6.860469 25 C 7.410617 5.607015 5.353581 5.237966 5.549747 26 C 3.204841 2.506216 1.524008 2.531159 3.007448 27 C 3.585778 3.567370 2.536667 3.624140 3.676927 28 C 4.216060 4.697441 3.806866 4.769542 4.686283 29 C 4.522008 5.053059 4.347782 5.121566 5.140126 30 C 4.220700 4.367319 3.843092 4.414620 4.682511 31 C 3.565551 3.090523 2.553927 3.112108 3.645295 32 H 3.131690 4.459109 5.181267 6.615919 7.564974 33 H 1.081526 2.858230 3.533792 4.812065 5.838692 34 H 4.330566 2.639197 1.931185 2.516923 3.080887 35 H 4.882057 2.764151 2.165461 1.093078 2.160176 36 H 8.138541 5.719190 5.869575 4.950120 5.679314 37 H 8.625019 6.510565 6.806970 6.303871 7.043738 38 H 10.114048 8.304095 8.555262 8.274765 8.862230 39 H 8.648734 7.269432 6.960621 7.081611 7.203274 40 H 6.857520 5.127021 4.641938 4.613477 4.772082 41 H 3.893020 3.818176 2.738816 3.875535 3.820469 42 H 5.345597 6.097972 5.430693 6.173530 6.109570 43 H 4.877130 5.043948 4.688095 5.085035 5.399730 44 H 2.739814 1.091309 2.188556 2.812825 4.236296 45 H 3.312783 1.091497 2.178737 2.764244 4.187533 46 H 5.995617 4.196728 2.768768 2.164384 1.091919 47 H 6.786049 4.711300 3.502286 2.170086 1.092080 48 H 5.787711 4.240022 2.811284 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737536 6.609163 5.702664 0.000000 20 C 3.595657 2.535437 1.474314 4.228441 0.000000 21 C 4.715906 3.024819 2.502026 3.721408 1.400894 22 C 5.973021 4.402658 3.774264 2.455102 2.421011 23 C 6.315638 5.195994 4.264347 1.438328 2.790114 24 C 5.539662 4.938892 3.764966 2.455422 2.420930 25 C 4.155422 3.758401 2.487088 3.722704 1.400266 26 C 3.861096 6.236575 5.760362 10.324599 6.780061 27 C 4.887742 7.254505 6.588927 10.604585 7.422734 28 C 6.137823 8.539373 7.938889 11.952580 8.804186 29 C 6.574854 8.973954 8.562234 12.974740 9.576887 30 C 5.853877 8.177494 7.947014 12.754533 9.093688 31 C 4.505683 6.812036 6.585290 11.493621 7.752670 32 H 6.794393 8.027882 7.129960 8.996500 7.234739 33 H 5.689539 7.596717 7.198251 11.304656 8.074391 34 H 2.498509 4.254633 3.238595 7.131616 3.837382 35 H 2.120639 4.258130 4.328281 9.804374 5.703439 36 H 3.489110 1.079825 2.209507 6.601056 2.936011 37 H 4.817913 2.735738 2.724553 4.588809 2.160536 38 H 6.862121 5.069350 4.649797 2.672808 3.405716 39 H 6.185191 5.879156 4.636419 2.673509 3.405666 40 H 3.775450 4.026349 2.685157 4.598349 2.150295 41 H 4.926459 7.183795 6.342025 9.873600 6.990622 42 H 7.640131 10.040742 9.640468 14.000267 10.650486 43 H 6.487052 8.716783 8.629858 13.627494 9.850513 44 H 3.345117 5.071528 4.942253 9.817389 6.063230 45 H 2.569437 3.921429 3.503309 8.052709 4.427195 46 H 2.756640 4.792213 4.175577 8.556105 5.070421 47 H 2.695590 4.495208 4.396649 9.427638 5.582052 48 H 3.437608 5.711960 5.399994 10.231220 6.522180 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428474 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039693 9.088891 9.052722 7.960465 6.744976 27 C 8.742975 9.662091 9.429796 8.224159 7.130932 28 C 10.124837 11.048122 10.798524 9.574743 8.501747 29 C 10.856413 11.878738 11.758066 10.592766 9.439721 30 C 10.305041 11.424551 11.465033 10.395876 9.157478 31 C 8.941639 10.082130 10.177907 9.157451 7.889949 32 H 8.031666 8.485596 8.196428 7.411274 6.896157 33 H 9.086049 10.059239 10.123001 9.227870 8.162516 34 H 5.161029 6.046576 5.877840 4.761880 3.580785 35 H 6.797581 8.069327 8.395016 7.546215 6.170062 36 H 2.925185 4.245390 5.260724 5.278617 4.282389 37 H 1.084724 2.136001 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875633 39 H 3.875114 3.408974 2.155312 1.084138 2.150646 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332238 9.136726 8.770688 7.509954 6.517914 42 H 11.935835 12.948631 12.801994 11.617408 10.484480 43 H 11.011479 12.183022 12.309374 11.289515 10.019151 44 H 7.008719 8.169533 8.490055 7.733628 6.498977 45 H 5.361576 6.453545 6.740623 6.028641 4.845859 46 H 6.427406 7.413027 7.282389 6.126799 4.895317 47 H 6.781925 7.935289 8.076630 7.110652 5.798435 48 H 7.826841 8.927755 8.917563 7.806753 6.524780 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540763 5.471670 6.257561 7.030352 7.084583 33 H 3.038481 3.522517 3.890526 3.874897 3.430500 34 H 3.200153 3.616440 5.002470 5.883954 5.639436 35 H 2.741852 4.021308 4.968897 5.020343 4.064572 36 H 7.287535 8.328400 9.606741 10.007799 9.164804 37 H 8.326317 9.168239 10.531900 11.147193 10.472149 38 H 10.062369 10.680516 12.066667 12.865768 12.364961 39 H 8.198412 8.280142 9.582959 10.695558 10.638788 40 H 5.936277 6.206551 7.557978 8.548060 8.358923 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166665 1.083613 44 H 2.743357 3.986073 4.912566 4.963868 4.030675 45 H 3.457080 4.471201 5.688121 6.112648 5.416166 46 H 3.348603 3.696530 4.803852 5.520240 5.293105 47 H 4.008417 4.732351 5.658983 5.992661 5.437895 48 H 2.668316 3.178569 3.940607 4.284068 3.914606 31 32 33 34 35 31 C 0.000000 32 H 6.387111 0.000000 33 H 2.975613 4.164453 0.000000 34 H 4.435081 4.943922 4.908543 0.000000 35 H 2.795154 7.125469 4.727475 3.521260 0.000000 36 H 7.803581 8.848368 8.522519 5.294934 5.201029 37 H 9.090467 8.495925 9.251853 5.689595 6.804106 38 H 11.009092 9.252747 10.899742 7.070252 8.938496 39 H 9.472693 7.448036 9.512816 5.041746 8.089529 40 H 7.147473 6.504931 7.574963 2.790709 5.628687 41 H 3.371744 5.127954 4.106733 3.184373 4.515702 42 H 3.388299 7.790165 4.636823 6.936790 6.027320 43 H 2.134360 7.878986 3.949429 6.557289 4.532510 44 H 2.796474 5.164341 2.700428 3.627731 2.583757 45 H 4.097986 4.600117 3.801253 2.521772 3.093851 46 H 4.290362 7.312747 6.170765 2.632690 3.062786 47 H 4.443584 8.541671 6.760770 3.904550 2.515626 48 H 3.114263 7.776421 5.645519 3.731951 2.484140 36 37 38 39 40 36 H 0.000000 37 H 2.306184 0.000000 38 H 4.709971 2.464869 0.000000 39 H 6.292946 4.959580 4.301173 0.000000 40 H 4.751896 4.297530 4.959421 2.479880 0.000000 41 H 8.260560 8.870275 10.178159 7.461162 5.546006 42 H 11.070012 12.230294 13.939943 11.681346 9.573540 43 H 9.652055 11.092717 13.090099 11.586811 9.265049 44 H 5.958018 7.006988 8.971808 8.262628 6.071611 45 H 4.827663 5.469919 7.274739 6.601296 4.537797 46 H 5.805259 6.863065 8.440570 6.354902 4.010012 47 H 5.388779 6.970712 8.869161 7.527229 5.132098 48 H 6.710797 8.106391 9.919706 8.072558 5.681636 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479966 5.961038 4.502698 0.000000 45 H 4.552116 7.167961 6.064814 1.778415 0.000000 46 H 3.525014 6.483676 6.129873 4.755635 4.375150 47 H 4.897468 6.913625 6.022620 4.918732 4.847410 48 H 3.518081 5.187045 4.626102 4.443805 4.750877 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361370 0.0722601 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9195360519 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000020 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2938. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2374 722. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2938. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2824 1732. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000009 -0.000003411 -0.000001532 2 9 -0.000001000 -0.000001419 -0.000000314 3 9 0.000001354 0.000003415 0.000001122 4 8 0.000000537 0.000001002 0.000000273 5 7 -0.000002320 0.000000845 0.000001120 6 7 -0.000002391 0.000001559 0.000001421 7 7 -0.000003209 0.000002487 0.000002218 8 7 0.000000612 -0.000000927 -0.000000688 9 7 0.000001224 0.000001230 0.000000165 10 6 -0.000002918 0.000002574 0.000001961 11 6 -0.000002826 0.000001355 0.000001526 12 6 -0.000001515 -0.000000254 0.000000368 13 6 -0.000000134 -0.000000020 0.000000059 14 6 0.000000672 -0.000001159 -0.000000752 15 6 0.000002146 -0.000000927 -0.000001084 16 6 0.000000583 -0.000001801 -0.000000914 17 6 0.000000051 -0.000003124 -0.000001407 18 6 0.000000435 -0.000001748 -0.000000981 19 6 0.000001131 0.000000663 0.000000025 20 6 0.000000569 -0.000001144 -0.000000650 21 6 0.000000043 -0.000001793 -0.000000794 22 6 0.000000196 -0.000001138 -0.000000586 23 6 0.000000899 0.000000099 -0.000000261 24 6 0.000001446 0.000000728 -0.000000161 25 6 0.000001305 0.000000116 -0.000000363 26 6 0.000000073 0.000000546 0.000000227 27 6 0.000000705 0.000001756 0.000000575 28 6 0.000000739 0.000002249 0.000000728 29 6 0.000000266 0.000001480 0.000000608 30 6 -0.000000321 0.000000237 0.000000229 31 6 -0.000000461 -0.000000182 0.000000001 32 1 -0.000003194 0.000003288 0.000002484 33 1 -0.000002863 0.000001015 0.000001331 34 1 0.000000558 0.000000642 0.000000128 35 1 0.000000201 -0.000001929 -0.000000928 36 1 -0.000000085 -0.000003848 -0.000001707 37 1 -0.000000485 -0.000002730 -0.000001080 38 1 -0.000000182 -0.000001652 -0.000000686 39 1 0.000001970 0.000001693 0.000000149 40 1 0.000001669 0.000000596 -0.000000259 41 1 0.000001077 0.000002369 0.000000738 42 1 0.000000354 0.000001884 0.000000741 43 1 -0.000000743 -0.000000380 0.000000071 44 1 -0.000002075 -0.000001007 0.000000190 45 1 -0.000001710 -0.000000678 0.000000223 46 1 0.000002633 -0.000000169 -0.000000898 47 1 0.000002661 -0.000001791 -0.000001635 48 1 0.000002313 -0.000000600 -0.000001000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003848 RMS 0.000001443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000041 Search for a local minimum. Step number 106 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 106 DE= -4.55D-11 DEPred=-1.67D-11 R= 2.72D+00 Trust test= 2.72D+00 RLast= 4.73D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 Eigenvalues --- 0.00166 0.00253 0.00296 0.00345 0.00686 Eigenvalues --- 0.00857 0.01009 0.01299 0.01466 0.01646 Eigenvalues --- 0.01744 0.01835 0.01928 0.02100 0.02107 Eigenvalues --- 0.02152 0.02161 0.02192 0.02196 0.02202 Eigenvalues --- 0.02211 0.02214 0.02227 0.02234 0.02243 Eigenvalues --- 0.02268 0.02272 0.02286 0.02324 0.02452 Eigenvalues --- 0.02490 0.02790 0.03100 0.03851 0.04585 Eigenvalues --- 0.04825 0.05205 0.05374 0.05552 0.05630 Eigenvalues --- 0.05665 0.06025 0.06620 0.06973 0.07419 Eigenvalues --- 0.07997 0.08412 0.08798 0.09561 0.12610 Eigenvalues --- 0.14536 0.15622 0.15938 0.15958 0.15987 Eigenvalues --- 0.15996 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16015 0.16079 0.16197 0.16901 0.17649 Eigenvalues --- 0.18880 0.19918 0.21893 0.22023 0.22159 Eigenvalues --- 0.22804 0.22951 0.23321 0.23670 0.24055 Eigenvalues --- 0.24536 0.24670 0.24880 0.24971 0.24998 Eigenvalues --- 0.25165 0.25685 0.25953 0.26457 0.27487 Eigenvalues --- 0.29326 0.29565 0.29964 0.31071 0.31422 Eigenvalues --- 0.33234 0.34206 0.34449 0.34550 0.34632 Eigenvalues --- 0.34668 0.34895 0.35008 0.35427 0.35483 Eigenvalues --- 0.35492 0.35532 0.35555 0.35593 0.35673 Eigenvalues --- 0.35715 0.35854 0.36093 0.36349 0.37988 Eigenvalues --- 0.38143 0.39883 0.40442 0.42531 0.42579 Eigenvalues --- 0.43162 0.43904 0.45808 0.45842 0.46298 Eigenvalues --- 0.46733 0.46988 0.47202 0.47468 0.47780 Eigenvalues --- 0.48060 0.48918 0.50350 0.52049 0.52576 Eigenvalues --- 0.53454 0.53779 0.54329 0.56650 0.60144 Eigenvalues --- 0.65081 0.68963 1.30644 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-3.97195687D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.58611 0.41389 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000510 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 0.00000 0.00000 3.27811 R2 3.24509 -0.00000 0.00000 0.00000 0.00000 3.24509 R3 2.55847 -0.00000 0.00000 -0.00000 0.00000 2.55847 R4 2.53827 0.00000 0.00000 -0.00000 0.00000 2.53827 R5 2.65472 0.00000 0.00000 -0.00000 0.00000 2.65472 R6 1.84069 0.00000 -0.00000 0.00000 0.00000 1.84069 R7 2.54744 -0.00000 0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 -0.00000 -0.00000 0.00000 -0.00000 2.54279 R9 2.73856 -0.00000 -0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 0.00000 0.00000 -0.00000 0.00000 2.49345 R11 2.56916 -0.00000 -0.00000 0.00000 -0.00000 2.56916 R12 2.49454 0.00000 -0.00000 0.00000 0.00000 2.49454 R13 2.45928 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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 0.000005 0.000004 NO Predicted change in Energy=-4.819207D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963036 7.943697 6.660956 2 9 0 -2.017634 10.800360 2.891117 3 9 0 2.343941 9.541036 -0.062668 4 8 0 1.107475 8.410688 4.434452 5 7 0 1.136132 11.165396 5.059625 6 7 0 2.178832 10.894624 5.869990 7 7 0 2.712388 12.542412 4.419266 8 7 0 -0.481837 7.355690 6.489844 9 7 0 3.710780 4.229961 12.044730 10 6 0 3.096904 11.744561 5.450735 11 6 0 1.473322 12.143706 4.199499 12 6 0 -0.086407 10.390986 5.135921 13 6 0 -0.045353 9.171873 4.179310 14 6 0 -1.329316 8.305112 4.363566 15 6 0 -1.300516 7.076310 3.444795 16 6 0 -1.461610 7.858351 5.796301 17 6 0 -2.194829 7.254314 8.033354 18 6 0 -0.875552 7.013318 7.768709 19 6 0 2.937349 4.702931 11.324588 20 6 0 0.107874 6.426482 8.697202 21 6 0 -0.142381 6.376801 10.074667 22 6 0 0.779896 5.809662 10.939793 23 6 0 1.975696 5.289809 10.430392 24 6 0 2.242058 5.342072 9.058056 25 6 0 1.310276 5.908288 8.200764 26 6 0 0.057531 9.665800 2.741238 27 6 0 1.171740 9.358334 1.961520 28 6 0 1.260277 9.850200 0.668266 29 6 0 0.278760 10.647964 0.102630 30 6 0 -0.837669 10.960957 0.871627 31 6 0 -0.925921 10.468040 2.162605 32 1 0 4.074850 11.795224 5.907742 33 1 0 0.791932 12.527175 3.452266 34 1 0 0.984177 7.984374 5.301534 35 1 0 -2.195664 8.924065 4.116263 36 1 0 -2.751479 7.048934 8.935564 37 1 0 -1.056055 6.799260 10.478836 38 1 0 0.585259 5.774272 12.005620 39 1 0 3.171110 4.938365 8.671745 40 1 0 1.505844 5.946553 7.135435 41 1 0 1.964102 8.743481 2.368322 42 1 0 0.391097 11.011731 -0.911551 43 1 0 -1.638651 11.580977 0.486634 44 1 0 -0.933332 11.037685 4.900435 45 1 0 -0.173318 10.049996 6.169139 46 1 0 -0.411189 6.478186 3.653680 47 1 0 -2.187124 6.460156 3.608863 48 1 0 -1.280088 7.382842 2.396582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823483 0.000000 3 F 8.713358 5.416095 0.000000 4 O 4.663096 4.225958 4.799023 0.000000 5 N 5.454061 3.844727 5.507743 2.824903 0.000000 6 N 5.981004 5.147125 6.087355 3.062436 1.348047 7 N 7.640929 5.267171 5.406639 4.432507 2.188793 8 N 2.555657 5.212989 7.462987 2.804206 4.379179 9 N 9.344340 12.640154 13.291533 9.064877 10.174515 10 C 7.254935 5.796694 5.984988 4.013149 2.081592 11 C 6.586359 3.962729 5.069313 3.758254 1.345588 12 C 4.073076 2.989377 5.801236 2.416401 1.449184 13 C 4.022419 2.863791 4.882559 1.404818 2.478910 14 C 2.842123 2.977944 5.883186 2.440107 3.839812 15 C 3.722906 3.832671 5.626654 2.925475 5.026486 16 C 1.734703 4.171891 7.186178 2.959713 4.269368 17 C 1.717227 6.248875 9.559033 5.019413 5.935902 18 C 2.539747 6.279884 8.836569 4.123386 5.350305 19 C 8.189419 11.526228 12.386645 8.035538 9.179193 20 C 3.984812 7.573586 9.562205 4.807006 6.061896 21 C 4.697306 8.642212 10.906866 6.124610 7.050948 22 C 6.072240 9.874939 11.722778 7.013708 7.961605 23 C 6.755950 10.156453 11.327526 6.815056 8.004532 24 C 6.293453 9.271948 10.041379 5.664044 7.149938 25 C 4.977459 7.949824 9.085683 4.526394 6.126521 26 C 5.239623 2.369810 3.620101 2.354711 2.964302 27 C 6.417342 3.621561 2.346225 2.649067 3.586781 28 C 7.575187 4.072907 1.343195 4.034811 4.585760 29 C 7.799611 3.615565 2.348954 4.945387 5.057136 30 C 6.865666 2.344451 3.607177 4.793869 4.634331 31 C 5.545927 1.353885 4.062410 3.678136 3.623685 32 H 8.058129 6.870818 6.612352 4.736136 3.122827 33 H 6.738230 3.345212 4.866263 4.243787 2.134601 34 H 4.174946 4.769775 5.748636 0.974052 3.193823 35 H 2.832921 2.247924 6.200978 3.357905 4.124847 36 H 2.453406 7.151717 10.636825 6.083248 6.861609 37 H 4.418430 8.631739 11.410548 6.619074 7.296346 38 H 6.772167 10.728969 12.764209 8.034051 8.809910 39 H 7.120608 9.731481 9.907510 5.854082 7.480940 40 H 4.917785 7.347691 8.089214 3.677766 5.628675 41 H 6.583544 4.512016 2.586519 2.261295 3.714071 42 H 8.832095 4.506323 2.587884 5.988186 6.019438 43 H 7.287390 2.556273 4.508229 5.759966 5.365108 44 H 4.097791 2.295516 6.132933 3.359039 2.079503 45 H 3.530001 3.835359 6.740256 2.708671 2.046900 46 H 4.207536 4.673688 5.548246 2.578858 5.132331 47 H 3.481121 4.402415 6.595644 3.916702 5.940373 48 H 4.618632 3.531001 4.882550 3.303004 5.218968 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470731 6.433696 0.000000 9 N 9.213686 11.324368 7.629219 0.000000 10 C 1.319479 1.359539 5.757545 10.016328 0.000000 11 C 2.201929 1.320056 5.656273 11.365792 2.088283 12 C 2.433889 3.602149 3.347012 10.005423 3.473433 13 C 3.282266 4.361564 2.971129 10.019774 4.255470 14 C 4.613241 5.856038 2.478040 10.050358 5.709919 15 C 5.706747 6.850640 3.165535 10.352472 6.719648 16 C 4.741012 6.423310 1.301393 8.886039 6.000174 17 C 6.087767 8.068853 2.308039 7.753326 7.405044 18 C 5.291402 7.393440 1.381205 6.860457 6.598338 19 C 8.286438 10.449475 6.488661 1.157800 9.171268 20 C 5.678581 7.904987 2.466499 5.386240 6.910558 21 C 6.593789 8.840136 3.731542 4.830830 7.790157 22 C 7.315515 9.569833 4.876907 3.508051 8.409596 23 C 7.228588 9.448630 5.082839 2.596128 8.229090 24 C 6.403015 8.578140 4.250879 3.509153 7.398337 25 C 5.572292 7.763842 2.869475 4.832729 6.694533 26 C 3.974797 4.258983 4.436166 11.377589 4.571696 27 C 4.318630 4.307257 5.220213 11.593880 4.644885 28 C 5.384468 4.840107 6.568738 12.923466 5.462034 29 C 6.077298 5.305170 7.225930 13.985108 6.143833 30 C 5.838434 5.262095 6.684978 13.814229 6.087950 31 C 4.854499 4.757397 5.348732 12.572550 5.350179 32 H 2.099379 2.151779 6.388404 9.748249 1.080648 33 H 3.230186 2.150226 6.131364 12.296092 3.149486 34 H 3.196857 4.953869 1.989101 8.185394 4.315655 35 H 5.108315 6.105180 3.321278 10.944463 6.143883 36 H 6.963838 8.968226 3.350659 7.705473 8.270219 37 H 6.962611 9.159876 4.068341 5.637024 8.184428 38 H 8.148830 10.386778 5.836382 3.486446 9.215162 39 H 6.656687 8.724422 4.893688 3.488568 7.530254 40 H 5.151472 7.234547 2.520581 5.648859 6.243923 41 H 4.115241 4.381573 4.989542 10.819225 4.448707 42 H 7.014200 6.012403 8.301162 14.995930 6.952490 43 H 6.635117 5.943188 7.431675 14.705218 6.862546 44 H 3.262831 3.973286 4.035734 10.906595 4.128596 45 H 2.517041 4.195413 2.730809 9.136826 3.752600 46 H 5.578993 6.864233 2.969652 9.615345 6.578057 47 H 6.621086 7.852121 3.465550 10.531994 7.696647 48 H 6.030033 6.830247 4.170460 11.310887 6.892786 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337450 1.550170 0.000000 14 C 4.755681 2.547985 1.560060 0.000000 15 C 5.825999 3.914211 2.550751 1.534577 0.000000 16 C 5.433955 2.956607 2.519084 1.506594 2.483369 17 C 7.215257 4.762276 4.811542 3.914158 4.678286 18 C 6.676628 4.354648 4.269939 3.670100 4.345204 19 C 10.405547 8.932898 8.939964 8.923899 9.256542 20 C 7.401380 5.332706 5.288856 4.937121 5.476643 21 C 8.389594 6.364591 6.525111 6.143604 6.766520 22 C 9.275372 7.444725 7.595369 7.343215 7.880831 23 C 9.276439 7.635817 7.630930 7.538006 7.919831 24 C 8.393972 6.804147 6.610733 6.600951 6.860475 25 C 7.410610 5.607010 5.353579 5.237967 5.549753 26 C 3.204841 2.506216 1.524008 2.531159 3.007448 27 C 3.585778 3.567370 2.536667 3.624140 3.676927 28 C 4.216061 4.697441 3.806866 4.769542 4.686282 29 C 4.522008 5.053059 4.347782 5.121566 5.140125 30 C 4.220700 4.367319 3.843092 4.414620 4.682511 31 C 3.565551 3.090523 2.553927 3.112108 3.645294 32 H 3.131690 4.459109 5.181266 6.615918 7.564973 33 H 1.081526 2.858230 3.533792 4.812066 5.838692 34 H 4.330564 2.639196 1.931184 2.516924 3.080890 35 H 4.882057 2.764150 2.165461 1.093078 2.160176 36 H 8.138547 5.719196 5.869577 4.950120 5.679312 37 H 8.625017 6.510564 6.806970 6.303871 7.043739 38 H 10.114043 8.304091 8.555261 8.274765 8.862233 39 H 8.648724 7.269425 6.960619 7.081613 7.203281 40 H 6.857513 5.127016 4.641937 4.613479 4.772088 41 H 3.893021 3.818176 2.738816 3.875535 3.820469 42 H 5.345597 6.097971 5.430693 6.173530 6.109570 43 H 4.877131 5.043948 4.688095 5.085035 5.399730 44 H 2.739813 1.091309 2.188556 2.812825 4.236296 45 H 3.312783 1.091497 2.178737 2.764244 4.187533 46 H 5.995617 4.196728 2.768768 2.164384 1.091919 47 H 6.786049 4.711300 3.502286 2.170086 1.092080 48 H 5.787711 4.240022 2.811285 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737536 6.609163 5.702664 0.000000 20 C 3.595657 2.535437 1.474314 4.228441 0.000000 21 C 4.715906 3.024819 2.502026 3.721408 1.400894 22 C 5.973021 4.402658 3.774264 2.455102 2.421011 23 C 6.315638 5.195994 4.264347 1.438328 2.790114 24 C 5.539662 4.938892 3.764966 2.455422 2.420930 25 C 4.155423 3.758400 2.487088 3.722704 1.400266 26 C 3.861097 6.236576 5.760362 10.324598 6.780060 27 C 4.887743 7.254506 6.588927 10.604584 7.422734 28 C 6.137823 8.539374 7.938889 11.952579 8.804186 29 C 6.574854 8.973955 8.562234 12.974739 9.576887 30 C 5.853878 8.177495 7.947014 12.754531 9.093687 31 C 4.505684 6.812038 6.585290 11.493618 7.752669 32 H 6.794393 8.027887 7.129958 8.996485 7.234734 33 H 5.689540 7.596721 7.198250 11.304648 8.074388 34 H 2.498509 4.254634 3.238595 7.131615 3.837381 35 H 2.120639 4.258130 4.328281 9.804374 5.703438 36 H 3.489110 1.079825 2.209507 6.601055 2.936011 37 H 4.817913 2.735738 2.724553 4.588809 2.160536 38 H 6.862120 5.069350 4.649797 2.672808 3.405716 39 H 6.185191 5.879156 4.636419 2.673509 3.405666 40 H 3.775451 4.026348 2.685157 4.598349 2.150295 41 H 4.926459 7.183796 6.342025 9.873599 6.990622 42 H 7.640131 10.040743 9.640468 14.000266 10.650486 43 H 6.487053 8.716785 8.629858 13.627492 9.850512 44 H 3.345118 5.071533 4.942253 9.817383 6.063228 45 H 2.569438 3.921434 3.503309 8.052702 4.427191 46 H 2.756640 4.792212 4.175579 8.556113 5.070425 47 H 2.695590 4.495205 4.396650 9.427644 5.582055 48 H 3.437608 5.711959 5.399995 10.231226 6.522183 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428474 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039692 9.088889 9.052720 7.960463 6.744975 27 C 8.742974 9.662091 9.429795 8.224158 7.130931 28 C 10.124837 11.048121 10.798523 9.574743 8.501747 29 C 10.856412 11.878737 11.758064 10.592765 9.439720 30 C 10.305040 11.424549 11.465031 10.395875 9.157477 31 C 8.941638 10.082129 10.177906 9.157450 7.889948 32 H 8.031662 8.485588 8.196416 7.411260 6.896146 33 H 9.086046 10.059234 10.122994 9.227863 8.162511 34 H 5.161029 6.046575 5.877838 4.761879 3.580784 35 H 6.797580 8.069326 8.395016 7.546216 6.170063 36 H 2.925186 4.245390 5.260724 5.278616 4.282389 37 H 1.084724 2.136001 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875633 39 H 3.875114 3.408974 2.155312 1.084138 2.150646 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332238 9.136726 8.770688 7.509953 6.517913 42 H 11.935835 12.948631 12.801993 11.617407 10.484479 43 H 11.011478 12.183020 12.309372 11.289514 10.019150 44 H 7.008716 8.169529 8.490050 7.733622 6.498973 45 H 5.361573 6.453541 6.740617 6.028634 4.845853 46 H 6.427411 7.413032 7.282396 6.126806 4.895324 47 H 6.781928 7.935293 8.076636 7.110659 5.798441 48 H 7.826844 8.927759 8.917568 7.806759 6.524785 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540762 5.471668 6.257560 7.030351 7.084582 33 H 3.038482 3.522518 3.890527 3.874899 3.430501 34 H 3.200153 3.616440 5.002470 5.883954 5.639437 35 H 2.741852 4.021309 4.968898 5.020343 4.064572 36 H 7.287537 8.328401 9.606742 10.007800 9.164806 37 H 8.326316 9.168239 10.531900 11.147192 10.472148 38 H 10.062368 10.680515 12.066666 12.865767 12.364960 39 H 8.198411 8.280141 9.582958 10.695557 10.638787 40 H 5.936276 6.206550 7.557978 8.548060 8.358923 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166665 1.083613 44 H 2.743357 3.986072 4.912565 4.963867 4.030675 45 H 3.457080 4.471201 5.688121 6.112648 5.416166 46 H 3.348602 3.696529 4.803850 5.520238 5.293103 47 H 4.008417 4.732351 5.658983 5.992661 5.437895 48 H 2.668316 3.178570 3.940607 4.284068 3.914605 31 32 33 34 35 31 C 0.000000 32 H 6.387110 0.000000 33 H 2.975614 4.164453 0.000000 34 H 4.435081 4.943918 4.908542 0.000000 35 H 2.795155 7.125469 4.727476 3.521260 0.000000 36 H 7.803584 8.848375 8.522525 5.294936 5.201029 37 H 9.090466 8.495925 9.251851 5.689596 6.804105 38 H 11.009090 9.252741 10.899737 7.070251 8.938494 39 H 9.472691 7.448019 9.512807 5.041744 8.089530 40 H 7.147472 6.504919 7.574958 2.790706 5.628688 41 H 3.371744 5.127952 4.106734 3.184373 4.515702 42 H 3.388299 7.790164 4.636824 6.936790 6.027321 43 H 2.134360 7.878985 3.949430 6.557289 4.532511 44 H 2.796473 5.164341 2.700428 3.627730 2.583757 45 H 4.097985 4.600117 3.801253 2.521770 3.093850 46 H 4.290360 7.312745 6.170765 2.632693 3.062786 47 H 4.443584 8.541669 6.760771 3.904552 2.515626 48 H 3.114262 7.776420 5.645520 3.731954 2.484140 36 37 38 39 40 36 H 0.000000 37 H 2.306185 0.000000 38 H 4.709971 2.464869 0.000000 39 H 6.292946 4.959580 4.301173 0.000000 40 H 4.751895 4.297530 4.959421 2.479880 0.000000 41 H 8.260560 8.870275 10.178159 7.461161 5.546005 42 H 11.070014 12.230293 13.939942 11.681345 9.573539 43 H 9.652057 11.092716 13.090097 11.586809 9.265049 44 H 5.958024 7.006986 8.971804 8.262622 6.071607 45 H 4.827669 5.469917 7.274734 6.601289 4.537792 46 H 5.805257 6.863068 8.440575 6.354911 4.010020 47 H 5.388775 6.970713 8.869164 7.527237 5.132106 48 H 6.710795 8.106392 9.919709 8.072565 5.681643 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479966 5.961038 4.502697 0.000000 45 H 4.552116 7.167961 6.064814 1.778415 0.000000 46 H 3.525013 6.483674 6.129871 4.755635 4.375151 47 H 4.897468 6.913624 6.022620 4.918732 4.847410 48 H 3.518082 5.187045 4.626100 4.443804 4.750877 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361369 0.0722602 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9196175483 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000008 -0.000002 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1113. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2935 901. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1113. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2345 1313. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 A.U. after 2 cycles NFock= 2 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 0.000000060 -0.000003369 -0.000001508 2 9 -0.000000998 -0.000001437 -0.000000332 3 9 0.000001351 0.000003430 0.000001135 4 8 0.000000555 0.000001020 0.000000268 5 7 -0.000002300 0.000000786 0.000001138 6 7 -0.000002445 0.000001589 0.000001409 7 7 -0.000003177 0.000002452 0.000002236 8 7 0.000000606 -0.000001016 -0.000000768 9 7 0.000001196 0.000001211 0.000000138 10 6 -0.000002923 0.000002660 0.000001958 11 6 -0.000002784 0.000001340 0.000001544 12 6 -0.000001487 -0.000000243 0.000000363 13 6 -0.000000149 -0.000000020 0.000000055 14 6 0.000000643 -0.000001210 -0.000000741 15 6 0.000002150 -0.000000907 -0.000001076 16 6 0.000000548 -0.000001787 -0.000000909 17 6 0.000000023 -0.000003035 -0.000001388 18 6 0.000000415 -0.000001755 -0.000000989 19 6 0.000001125 0.000000693 0.000000022 20 6 0.000000584 -0.000001141 -0.000000645 21 6 0.000000063 -0.000001772 -0.000000735 22 6 0.000000223 -0.000001164 -0.000000621 23 6 0.000000894 0.000000087 -0.000000277 24 6 0.000001439 0.000000711 -0.000000094 25 6 0.000001344 0.000000085 -0.000000373 26 6 0.000000049 0.000000538 0.000000232 27 6 0.000000734 0.000001756 0.000000566 28 6 0.000000755 0.000002250 0.000000716 29 6 0.000000254 0.000001482 0.000000605 30 6 -0.000000323 0.000000218 0.000000231 31 6 -0.000000492 -0.000000157 0.000000003 32 1 -0.000003206 0.000003302 0.000002494 33 1 -0.000002876 0.000001013 0.000001301 34 1 0.000000557 0.000000621 0.000000141 35 1 0.000000203 -0.000001938 -0.000000933 36 1 -0.000000077 -0.000003830 -0.000001698 37 1 -0.000000490 -0.000002717 -0.000001081 38 1 -0.000000185 -0.000001650 -0.000000690 39 1 0.000001955 0.000001687 0.000000142 40 1 0.000001667 0.000000603 -0.000000274 41 1 0.000001089 0.000002377 0.000000749 42 1 0.000000352 0.000001877 0.000000742 43 1 -0.000000745 -0.000000393 0.000000067 44 1 -0.000002091 -0.000001007 0.000000186 45 1 -0.000001705 -0.000000676 0.000000232 46 1 0.000002637 -0.000000174 -0.000000895 47 1 0.000002666 -0.000001787 -0.000001638 48 1 0.000002316 -0.000000604 -0.000001008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003830 RMS 0.000001442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000122 RMS 0.000000023 Search for a local minimum. Step number 107 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 107 DE= 4.23D-11 DEPred=-4.82D-12 R=-8.78D+00 Trust test=-8.78D+00 RLast= 1.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 Eigenvalues --- 0.00122 0.00283 0.00315 0.00364 0.00682 Eigenvalues --- 0.00874 0.01031 0.01304 0.01416 0.01646 Eigenvalues --- 0.01733 0.01827 0.01925 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02194 0.02199 0.02204 Eigenvalues --- 0.02212 0.02217 0.02226 0.02234 0.02243 Eigenvalues --- 0.02268 0.02275 0.02290 0.02326 0.02460 Eigenvalues --- 0.02491 0.02748 0.03108 0.03717 0.04576 Eigenvalues --- 0.04843 0.05207 0.05390 0.05560 0.05612 Eigenvalues --- 0.05668 0.06016 0.06470 0.06938 0.07367 Eigenvalues --- 0.07994 0.08300 0.08740 0.09516 0.12690 Eigenvalues --- 0.15181 0.15594 0.15952 0.15982 0.15986 Eigenvalues --- 0.16001 0.16004 0.16005 0.16011 0.16013 Eigenvalues --- 0.16029 0.16093 0.16265 0.17213 0.17835 Eigenvalues --- 0.18953 0.19828 0.21927 0.22029 0.22114 Eigenvalues --- 0.22956 0.23035 0.23457 0.23709 0.24220 Eigenvalues --- 0.24588 0.24676 0.24938 0.24987 0.25000 Eigenvalues --- 0.25178 0.25749 0.25915 0.26364 0.27734 Eigenvalues --- 0.29352 0.29585 0.30061 0.31096 0.31609 Eigenvalues --- 0.33305 0.34303 0.34482 0.34642 0.34658 Eigenvalues --- 0.34791 0.34967 0.35013 0.35443 0.35486 Eigenvalues --- 0.35493 0.35541 0.35558 0.35597 0.35674 Eigenvalues --- 0.35721 0.35847 0.36106 0.36444 0.38046 Eigenvalues --- 0.38703 0.39899 0.40409 0.42485 0.42577 Eigenvalues --- 0.43239 0.43843 0.45839 0.46049 0.46737 Eigenvalues --- 0.46984 0.47004 0.47400 0.47531 0.47804 Eigenvalues --- 0.48075 0.49203 0.50603 0.52120 0.52734 Eigenvalues --- 0.53393 0.53914 0.54374 0.56544 0.60106 Eigenvalues --- 0.65146 0.68770 1.30870 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-6.38580246D-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= 1.21706944D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001362 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 -0.00000 0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 0.00000 0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 0.00000 0.00000 0.00000 0.00000 1.84069 R7 2.54744 -0.00000 0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 0.00000 0.00000 0.00000 0.00000 2.54279 R9 2.73856 -0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R11 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 -0.00000 0.00000 -0.00000 -0.00000 2.45928 R14 2.61010 0.00000 0.00000 0.00000 0.00000 2.61010 R15 2.18792 -0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 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R35 2.61895 -0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R37 2.64540 0.00000 0.00000 0.00000 0.00000 2.64540 R38 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 R39 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R40 2.62105 0.00000 0.00000 0.00000 0.00000 2.62105 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63477 0.00000 0.00000 0.00000 0.00000 2.63477 R44 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R45 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R46 2.04525 0.00000 0.00000 0.00000 0.00000 2.04525 R47 2.61831 -0.00000 0.00000 0.00000 0.00000 2.61831 R48 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R49 2.04712 -0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61669 -0.00000 0.00000 -0.00000 -0.00000 2.61669 R51 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 A1 1.56220 0.00000 0.00000 0.00000 0.00000 1.56221 A2 1.87019 0.00000 0.00000 0.00000 0.00000 1.87019 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11010 0.00000 0.00000 -0.00000 -0.00000 2.11010 A5 2.25696 0.00000 0.00000 0.00000 0.00000 2.25696 A6 1.79034 0.00000 0.00000 0.00000 0.00000 1.79034 A7 1.78701 -0.00000 0.00000 -0.00000 -0.00000 1.78701 A8 1.95473 0.00000 0.00000 -0.00000 -0.00000 1.95473 A9 2.00678 -0.00000 0.00000 0.00000 0.00000 2.00678 A10 2.12408 -0.00000 0.00000 -0.00000 -0.00000 2.12408 A11 2.15231 0.00000 0.00000 -0.00000 -0.00000 2.15231 A12 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.14307 -0.00000 0.00000 -0.00000 -0.00000 2.14307 A14 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94488 0.00000 0.00000 -0.00000 -0.00000 1.94488 A16 1.90357 -0.00000 0.00000 0.00000 0.00000 1.90357 A17 1.85871 -0.00000 0.00000 -0.00000 -0.00000 1.85871 A18 1.93203 -0.00000 0.00000 0.00000 0.00000 1.93203 A19 1.91832 -0.00000 0.00000 -0.00000 -0.00000 1.91832 A20 1.90455 0.00000 0.00000 -0.00000 -0.00000 1.90455 A21 1.91323 0.00000 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0.00000 2.09188 A59 2.10104 0.00000 0.00000 -0.00000 -0.00000 2.10104 A60 2.08711 0.00000 0.00000 -0.00000 -0.00000 2.08711 A61 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A62 2.10304 -0.00000 0.00000 -0.00000 -0.00000 2.10304 A63 2.10460 -0.00000 0.00000 0.00000 0.00000 2.10460 A64 2.08331 -0.00000 0.00000 -0.00000 -0.00000 2.08331 A65 2.09525 0.00000 0.00000 -0.00000 -0.00000 2.09525 A66 2.10619 -0.00000 0.00000 0.00000 0.00000 2.10619 A67 2.12969 0.00000 0.00000 -0.00000 -0.00000 2.12969 A68 2.04686 -0.00000 0.00000 0.00000 0.00000 2.04686 A69 2.08798 -0.00000 0.00000 0.00000 0.00000 2.08798 A70 2.09456 0.00000 0.00000 -0.00000 -0.00000 2.09456 A71 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A72 2.06855 -0.00000 0.00000 0.00000 0.00000 2.06855 A73 2.07361 0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.14102 -0.00000 0.00000 -0.00000 -0.00000 2.14102 A75 2.06273 0.00000 0.00000 0.00000 0.00000 2.06273 A76 2.09680 -0.00000 0.00000 -0.00000 -0.00000 2.09680 A77 2.12366 -0.00000 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-0.00000 -0.00000 0.02546 D103 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D104 3.13583 -0.00000 0.00000 0.00000 0.00000 3.13583 D105 -0.02050 0.00000 0.00000 -0.00000 -0.00000 -0.02050 D106 3.10838 0.00000 0.00000 0.00000 0.00000 3.10838 D107 -3.13041 -0.00000 0.00000 -0.00000 -0.00000 -3.13041 D108 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D109 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14065 D110 0.00121 -0.00000 0.00000 -0.00000 -0.00000 0.00121 D111 0.00507 -0.00000 0.00000 -0.00000 -0.00000 0.00507 D112 -3.13437 -0.00000 0.00000 -0.00000 -0.00000 -3.13437 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D115 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D116 3.13938 0.00000 0.00000 0.00000 0.00000 3.13938 D117 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D119 -3.14066 0.00000 0.00000 -0.00000 -0.00000 -3.14066 D120 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D121 3.13044 0.00000 0.00000 0.00000 0.00000 3.13044 D122 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D123 -0.01003 0.00000 0.00000 0.00000 0.00000 -0.01003 D124 -3.13907 -0.00000 0.00000 -0.00000 -0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.387806D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963027 7.943727 6.660967 2 9 0 -2.017638 10.800352 2.891109 3 9 0 2.343947 9.541032 -0.062665 4 8 0 1.107478 8.410697 4.434458 5 7 0 1.136125 11.165406 5.059622 6 7 0 2.178821 10.894644 5.869994 7 7 0 2.712379 12.542424 4.419262 8 7 0 -0.481836 7.355689 6.489845 9 7 0 3.710772 4.229926 12.044719 10 6 0 3.096892 11.744581 5.450739 11 6 0 1.473316 12.143712 4.199491 12 6 0 -0.086412 10.390993 5.135918 13 6 0 -0.045353 9.171878 4.179311 14 6 0 -1.329313 8.305112 4.363568 15 6 0 -1.300506 7.076306 3.444802 16 6 0 -1.461606 7.858357 5.796305 17 6 0 -2.194821 7.254341 8.033365 18 6 0 -0.875548 7.013327 7.768714 19 6 0 2.937343 4.702904 11.324580 20 6 0 0.107875 6.426482 8.697204 21 6 0 -0.142378 6.376796 10.074669 22 6 0 0.779896 5.809648 10.939791 23 6 0 1.975693 5.289791 10.430388 24 6 0 2.242054 5.342059 9.058052 25 6 0 1.310274 5.908285 8.200763 26 6 0 0.057532 9.665799 2.741238 27 6 0 1.171744 9.358334 1.961522 28 6 0 1.260281 9.850195 0.668266 29 6 0 0.278761 10.647953 0.102626 30 6 0 -0.837670 10.960946 0.871620 31 6 0 -0.925922 10.468034 2.162600 32 1 0 4.074836 11.795251 5.907751 33 1 0 0.791928 12.527173 3.452251 34 1 0 0.984178 7.984381 5.301538 35 1 0 -2.195663 8.924060 4.116261 36 1 0 -2.751469 7.048973 8.935578 37 1 0 -1.056051 6.799257 10.478841 38 1 0 0.585260 5.774254 12.005618 39 1 0 3.171104 4.938349 8.671738 40 1 0 1.505842 5.946553 7.135433 41 1 0 1.964107 8.743485 2.368327 42 1 0 0.391098 11.011717 -0.911556 43 1 0 -1.638653 11.580961 0.486623 44 1 0 -0.933339 11.037689 4.900429 45 1 0 -0.173324 10.050006 6.169137 46 1 0 -0.411178 6.478185 3.653693 47 1 0 -2.187113 6.460150 3.608870 48 1 0 -1.280075 7.382834 2.396588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823474 0.000000 3 F 8.713357 5.416095 0.000000 4 O 4.663091 4.225958 4.799023 0.000000 5 N 5.454042 3.844728 5.507744 2.824902 0.000000 6 N 5.980983 5.147127 6.087362 3.062439 1.348047 7 N 7.640909 5.267174 5.406640 4.432505 2.188793 8 N 2.555657 5.212993 7.462986 2.804207 4.379188 9 N 9.344340 12.640164 13.291531 9.064881 10.174540 10 C 7.254914 5.796697 5.984995 4.013151 2.081592 11 C 6.586341 3.962731 5.069310 3.758250 1.345588 12 C 4.073058 2.989377 5.801236 2.416400 1.449184 13 C 4.022412 2.863791 4.882559 1.404818 2.478910 14 C 2.842123 2.977944 5.883186 2.440107 3.839813 15 C 3.722917 3.832672 5.626654 2.925475 5.026485 16 C 1.734703 4.171890 7.186178 2.959713 4.269365 17 C 1.717227 6.248871 9.559031 5.019409 5.935889 18 C 2.539747 6.279885 8.836568 4.123384 5.350306 19 C 8.189419 11.526237 12.386644 8.035541 9.179217 20 C 3.984813 7.573591 9.562203 4.807007 6.061905 21 C 4.697306 8.642220 10.906866 6.124612 7.050961 22 C 6.072240 9.874949 11.722778 7.013710 7.961623 23 C 6.755950 10.156461 11.327524 6.815059 8.004552 24 C 6.293454 9.271953 10.041376 5.664047 7.149957 25 C 4.977459 7.949827 9.085679 4.526395 6.126534 26 C 5.239617 2.369810 3.620101 2.354711 2.964303 27 C 6.417338 3.621561 2.346225 2.649067 3.586782 28 C 7.575184 4.072908 1.343195 4.034811 4.585761 29 C 7.799607 3.615564 2.348954 4.945387 5.057137 30 C 6.865661 2.344451 3.607177 4.793869 4.634332 31 C 5.545920 1.353885 4.062410 3.678136 3.623686 32 H 8.058107 6.870821 6.612363 4.736139 3.122827 33 H 6.738214 3.345213 4.866254 4.243780 2.134601 34 H 4.174941 4.769775 5.748635 0.974052 3.193827 35 H 2.832919 2.247924 6.200978 3.357906 4.124849 36 H 2.453405 7.151711 10.636823 6.083243 6.861592 37 H 4.418431 8.631749 11.410550 6.619075 7.296357 38 H 6.772167 10.728980 12.764210 8.034053 8.809928 39 H 7.120608 9.731485 9.907506 5.854084 7.480960 40 H 4.917785 7.347691 8.089210 3.677767 5.628686 41 H 6.583542 4.512016 2.586519 2.261295 3.714071 42 H 8.832091 4.506323 2.587884 5.988186 6.019440 43 H 7.287384 2.556273 4.508229 5.759966 5.365109 44 H 4.097772 2.295517 6.132933 3.359039 2.079504 45 H 3.529980 3.835359 6.740256 2.708671 2.046899 46 H 4.207546 4.673689 5.548248 2.578859 5.132331 47 H 3.481140 4.402415 6.595643 3.916702 5.940373 48 H 4.618642 3.531002 4.882548 3.303002 5.218968 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470740 6.433704 0.000000 9 N 9.213716 11.324398 7.629219 0.000000 10 C 1.319479 1.359539 5.757553 10.016360 0.000000 11 C 2.201929 1.320056 5.656281 11.365818 2.088283 12 C 2.433888 3.602150 3.347021 10.005443 3.473434 13 C 3.282268 4.361564 2.971132 10.019781 4.255472 14 C 4.613242 5.856039 2.478039 10.050357 5.709920 15 C 5.706749 6.850640 3.165527 10.352456 6.719650 16 C 4.741010 6.423307 1.301393 8.886039 6.000172 17 C 6.087752 8.068840 2.308039 7.753327 7.405029 18 C 5.291402 7.393441 1.381205 6.860457 6.598338 19 C 8.286465 10.449502 6.488661 1.157800 9.171297 20 C 5.678591 7.904996 2.466499 5.386240 6.910567 21 C 6.593800 8.840149 3.731544 4.830830 7.790168 22 C 7.315533 9.569852 4.876908 3.508051 8.409614 23 C 7.228612 9.448652 5.082839 2.596128 8.229113 24 C 6.403039 8.578160 4.250878 3.509153 7.398361 25 C 5.572310 7.763855 2.869474 4.832729 6.694550 26 C 3.974801 4.258984 4.436168 11.377594 4.571700 27 C 4.318635 4.307258 5.220213 11.593882 4.644891 28 C 5.384475 4.840109 6.568738 12.923467 5.462041 29 C 6.077303 5.305173 7.225931 13.985112 6.143839 30 C 5.838438 5.262099 6.684980 13.814235 6.087955 31 C 4.854502 4.757399 5.348734 12.572557 5.350183 32 H 2.099379 2.151779 6.388412 9.748285 1.080648 33 H 3.230186 2.150226 6.131370 12.296116 3.149486 34 H 3.196865 4.953871 1.989102 8.185398 4.315661 35 H 5.108316 6.105182 3.321279 10.944465 6.143885 36 H 6.963817 8.968208 3.350659 7.705474 8.270198 37 H 6.962618 9.159887 4.068344 5.637024 8.184435 38 H 8.148847 10.386797 5.836384 3.486446 9.215181 39 H 6.656714 8.724445 4.893686 3.488568 7.530282 40 H 5.151489 7.234557 2.520578 5.648859 6.243938 41 H 4.115247 4.381573 4.989542 10.819224 4.448712 42 H 7.014206 6.012406 8.301163 14.995932 6.952496 43 H 6.635120 5.943193 7.431677 14.705225 6.862551 44 H 3.262829 3.973287 4.035743 10.906616 4.128595 45 H 2.517039 4.195413 2.730821 9.136849 3.752598 46 H 5.578996 6.864233 2.969641 9.615324 6.578059 47 H 6.621087 7.852121 3.465541 10.531975 7.696649 48 H 6.030035 6.830246 4.170453 11.310871 6.892787 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337449 1.550170 0.000000 14 C 4.755681 2.547985 1.560060 0.000000 15 C 5.825998 3.914211 2.550751 1.534577 0.000000 16 C 5.433953 2.956605 2.519083 1.506594 2.483369 17 C 7.215246 4.762266 4.811537 3.914158 4.678291 18 C 6.676629 4.354650 4.269939 3.670099 4.345201 19 C 10.405571 8.932916 8.939971 8.923898 9.256527 20 C 7.401389 5.332715 5.288859 4.937120 5.476635 21 C 8.389607 6.364603 6.525116 6.143605 6.766513 22 C 9.275390 7.444740 7.595375 7.343216 7.880822 23 C 9.276459 7.635833 7.630936 7.538005 7.919818 24 C 8.393989 6.804162 6.610738 6.600949 6.860460 25 C 7.410622 5.607021 5.353582 5.237964 5.549740 26 C 3.204840 2.506216 1.524008 2.531159 3.007448 27 C 3.585775 3.567371 2.536667 3.624140 3.676927 28 C 4.216059 4.697442 3.806866 4.769543 4.686282 29 C 4.522008 5.053059 4.347782 5.121566 5.140125 30 C 4.220701 4.367319 3.843092 4.414620 4.682512 31 C 3.565552 3.090523 2.553927 3.112108 3.645295 32 H 3.131690 4.459109 5.181269 6.615920 7.564976 33 H 1.081526 2.858230 3.533789 4.812064 5.838689 34 H 4.330566 2.639200 1.931185 2.516922 3.080884 35 H 4.882059 2.764152 2.165461 1.093078 2.160176 36 H 8.138532 5.719182 5.869571 4.950120 5.679319 37 H 8.625030 6.510575 6.806975 6.303874 7.043736 38 H 10.114063 8.304108 8.555268 8.274767 8.862224 39 H 8.648742 7.269440 6.960622 7.081609 7.203264 40 H 6.857521 5.127024 4.641937 4.613474 4.772074 41 H 3.893017 3.818176 2.738816 3.875535 3.820469 42 H 5.345597 6.097972 5.430693 6.173529 6.109570 43 H 4.877133 5.043949 4.688095 5.085035 5.399730 44 H 2.739815 1.091309 2.188556 2.812826 4.236297 45 H 3.312783 1.091497 2.178737 2.764244 4.187533 46 H 5.995616 4.196729 2.768769 2.164384 1.091919 47 H 6.786048 4.711300 3.502286 2.170086 1.092080 48 H 5.787709 4.240021 2.811284 2.173023 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737537 6.609164 5.702664 0.000000 20 C 3.595658 2.535438 1.474314 4.228442 0.000000 21 C 4.715907 3.024819 2.502026 3.721408 1.400894 22 C 5.973022 4.402658 3.774264 2.455102 2.421011 23 C 6.315638 5.195995 4.264347 1.438328 2.790114 24 C 5.539661 4.938893 3.764966 2.455422 2.420930 25 C 4.155421 3.758402 2.487088 3.722704 1.400266 26 C 3.861096 6.236572 5.760362 10.324602 6.780062 27 C 4.887742 7.254504 6.588926 10.604585 7.422734 28 C 6.137823 8.539372 7.938888 11.952580 8.804186 29 C 6.574853 8.973953 8.562233 12.974741 9.576888 30 C 5.853877 8.177492 7.947015 12.754536 9.093689 31 C 4.505683 6.812034 6.585290 11.493625 7.752672 32 H 6.794390 8.027870 7.129957 8.996517 7.234743 33 H 5.689538 7.596712 7.198252 11.304670 8.074397 34 H 2.498507 4.254630 3.238593 7.131619 3.837382 35 H 2.120639 4.258129 4.328281 9.804376 5.703439 36 H 3.489110 1.079825 2.209507 6.601057 2.936012 37 H 4.817916 2.735736 2.724554 4.588809 2.160536 38 H 6.862122 5.069349 4.649798 2.672808 3.405716 39 H 6.185190 5.879158 4.636419 2.673509 3.405666 40 H 3.775448 4.026351 2.685157 4.598349 2.150295 41 H 4.926458 7.183793 6.342024 9.873599 6.990620 42 H 7.640130 10.040740 9.640467 14.000268 10.650486 43 H 6.487052 8.716781 8.629859 13.627499 9.850515 44 H 3.345117 5.071523 4.942255 9.817403 6.063238 45 H 2.569436 3.921421 3.503311 8.052723 4.427203 46 H 2.756640 4.792215 4.175574 8.556093 5.070413 47 H 2.695592 4.495214 4.396647 9.427627 5.582046 48 H 3.437608 5.711963 5.399992 10.231211 6.522175 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428474 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039696 9.088894 9.052724 7.960465 6.744976 27 C 8.742976 9.662093 9.429796 8.224157 7.130930 28 C 10.124839 11.048123 10.798524 9.574741 8.501745 29 C 10.856416 11.878741 11.758067 10.592765 9.439719 30 C 10.305046 11.424556 11.465036 10.395877 9.157477 31 C 8.941644 10.082136 10.177911 9.157453 7.889949 32 H 8.031672 8.485606 8.196442 7.411287 6.896164 33 H 9.086059 10.059252 10.123012 9.227877 8.162520 34 H 5.161030 6.046577 5.877841 4.761881 3.580785 35 H 6.797584 8.069330 8.395018 7.546215 6.170061 36 H 2.925184 4.245390 5.260725 5.278619 4.282392 37 H 1.084723 2.136001 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875633 39 H 3.875114 3.408974 2.155312 1.084138 2.150646 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332238 9.136725 8.770687 7.509951 6.517911 42 H 11.935838 12.948634 12.801995 11.617407 10.484477 43 H 11.011484 12.183028 12.309377 11.289516 10.019151 44 H 7.008730 8.169546 8.490067 7.733637 6.498984 45 H 5.361587 6.453558 6.740637 6.028652 4.845867 46 H 6.427399 7.413018 7.282378 6.126787 4.895307 47 H 6.781920 7.935282 8.076620 7.110642 5.798427 48 H 7.826837 8.927750 8.917555 7.806744 6.524772 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540767 5.471676 6.257569 7.030359 7.084588 33 H 3.038476 3.522510 3.890519 3.874893 3.430498 34 H 3.200153 3.616439 5.002470 5.883954 5.639436 35 H 2.741852 4.021309 4.968897 5.020343 4.064572 36 H 7.287532 8.328398 9.606739 10.007797 9.164802 37 H 8.326322 9.168242 10.531903 11.147197 10.472156 38 H 10.062374 10.680518 12.066669 12.865772 12.364968 39 H 8.198412 8.280139 9.582956 10.695555 10.638787 40 H 5.936274 6.206547 7.557974 8.548056 8.358920 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166664 1.083613 44 H 2.743357 3.986073 4.912566 4.963868 4.030675 45 H 3.457080 4.471201 5.688121 6.112648 5.416166 46 H 3.348604 3.696531 4.803852 5.520240 5.293106 47 H 4.008417 4.732351 5.658982 5.992660 5.437895 48 H 2.668315 3.178568 3.940606 4.284068 3.914605 31 32 33 34 35 31 C 0.000000 32 H 6.387115 0.000000 33 H 2.975611 4.164453 0.000000 34 H 4.435081 4.943925 4.908541 0.000000 35 H 2.795155 7.125471 4.727477 3.521260 0.000000 36 H 7.803578 8.848352 8.522512 5.294931 5.201028 37 H 9.090474 8.495929 9.251865 5.689597 6.804111 38 H 11.009098 9.252758 10.899758 7.070254 8.938499 39 H 9.472693 7.448051 9.512821 5.041746 8.089528 40 H 7.147470 6.504936 7.574962 2.790707 5.628685 41 H 3.371744 5.127960 4.106725 3.184372 4.515702 42 H 3.388299 7.790173 4.636818 6.936789 6.027320 43 H 2.134360 7.878991 3.949429 6.557289 4.532511 44 H 2.796474 5.164340 2.700431 3.627733 2.583759 45 H 4.097986 4.600115 3.801254 2.521774 3.093851 46 H 4.290363 7.312748 6.170761 2.632687 3.062786 47 H 4.443583 8.541672 6.760768 3.904547 2.515625 48 H 3.114263 7.776423 5.645515 3.731948 2.484140 36 37 38 39 40 36 H 0.000000 37 H 2.306179 0.000000 38 H 4.709969 2.464869 0.000000 39 H 6.292950 4.959580 4.301173 0.000000 40 H 4.751899 4.297531 4.959421 2.479880 0.000000 41 H 8.260558 8.870276 10.178159 7.461159 5.546002 42 H 11.070010 12.230299 13.939947 11.681342 9.573535 43 H 9.652053 11.092724 13.090106 11.586810 9.265046 44 H 5.958010 7.007000 8.971823 8.262637 6.071615 45 H 4.827653 5.469929 7.274753 6.601307 4.537803 46 H 5.805263 6.863060 8.440561 6.354889 4.010002 47 H 5.388787 6.970709 8.869153 7.527217 5.132090 48 H 6.710801 8.106390 9.919701 8.072547 5.681627 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479966 5.961038 4.502698 0.000000 45 H 4.552116 7.167961 6.064814 1.778415 0.000000 46 H 3.525015 6.483676 6.129874 4.755636 4.375150 47 H 4.897468 6.913624 6.022619 4.918733 4.847410 48 H 3.518080 5.187045 4.626102 4.443805 4.750877 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361371 0.0722600 0.0650453 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9194463716 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000027 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 202. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 2280 2082. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 202. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2200 1154. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 -0.000000057 -0.000003447 -0.000001587 2 9 -0.000001038 -0.000001381 -0.000000282 3 9 0.000001356 0.000003416 0.000001091 4 8 0.000000510 0.000000955 0.000000306 5 7 -0.000002309 0.000001007 0.000001113 6 7 -0.000002199 0.000001495 0.000001461 7 7 -0.000003337 0.000002517 0.000002182 8 7 0.000000648 -0.000000918 -0.000000454 9 7 0.000001215 0.000001282 0.000000175 10 6 -0.000002912 0.000002421 0.000002042 11 6 -0.000002971 0.000001388 0.000001443 12 6 -0.000001563 -0.000000349 0.000000323 13 6 -0.000000104 0.000000014 0.000000037 14 6 0.000000834 -0.000001056 -0.000000764 15 6 0.000002107 -0.000000949 -0.000001080 16 6 0.000000488 -0.000001821 -0.000000946 17 6 0.000000189 -0.000003213 -0.000001437 18 6 0.000000493 -0.000001784 -0.000000913 19 6 0.000001247 0.000000552 0.000000093 20 6 0.000000564 -0.000001142 -0.000000681 21 6 0.000000050 -0.000001748 -0.000001021 22 6 0.000000125 -0.000001113 -0.000000559 23 6 0.000000871 0.000000128 -0.000000222 24 6 0.000001401 0.000000780 -0.000000326 25 6 0.000001127 0.000000143 -0.000000320 26 6 0.000000139 0.000000514 0.000000119 27 6 0.000000628 0.000001747 0.000000631 28 6 0.000000695 0.000002234 0.000000817 29 6 0.000000346 0.000001486 0.000000537 30 6 -0.000000341 0.000000261 0.000000250 31 6 -0.000000377 -0.000000261 0.000000027 32 1 -0.000003165 0.000003287 0.000002481 33 1 -0.000002803 0.000001029 0.000001386 34 1 0.000000549 0.000000674 0.000000073 35 1 0.000000180 -0.000001894 -0.000000933 36 1 -0.000000081 -0.000003858 -0.000001711 37 1 -0.000000485 -0.000002723 -0.000001066 38 1 -0.000000160 -0.000001653 -0.000000648 39 1 0.000002014 0.000001676 0.000000165 40 1 0.000001681 0.000000589 -0.000000226 41 1 0.000001039 0.000002395 0.000000718 42 1 0.000000353 0.000001893 0.000000739 43 1 -0.000000763 -0.000000356 0.000000069 44 1 -0.000002087 -0.000000997 0.000000178 45 1 -0.000001701 -0.000000661 0.000000236 46 1 0.000002638 -0.000000147 -0.000000896 47 1 0.000002653 -0.000001802 -0.000001631 48 1 0.000002315 -0.000000610 -0.000000988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003858 RMS 0.000001445 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 0.000000081 Search for a local minimum. Step number 108 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 108 DE= 5.05D-11 DEPred=-2.39D-12 R=-2.11D+01 Trust test=-2.11D+01 RLast= 5.36D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00203 0.00254 0.00296 0.00345 0.00684 Eigenvalues --- 0.00830 0.01012 0.01304 0.01480 0.01649 Eigenvalues --- 0.01765 0.01846 0.01943 0.02101 0.02109 Eigenvalues --- 0.02152 0.02162 0.02194 0.02200 0.02205 Eigenvalues --- 0.02212 0.02215 0.02228 0.02234 0.02244 Eigenvalues --- 0.02268 0.02272 0.02286 0.02326 0.02459 Eigenvalues --- 0.02490 0.02858 0.03103 0.03650 0.04570 Eigenvalues --- 0.04810 0.05176 0.05394 0.05563 0.05608 Eigenvalues --- 0.05666 0.06022 0.06447 0.06939 0.07400 Eigenvalues --- 0.07980 0.08263 0.08742 0.09548 0.12636 Eigenvalues --- 0.14722 0.15631 0.15949 0.15976 0.15987 Eigenvalues --- 0.16001 0.16004 0.16005 0.16011 0.16013 Eigenvalues --- 0.16026 0.16092 0.16227 0.17154 0.17677 Eigenvalues --- 0.18910 0.19928 0.21956 0.22002 0.22086 Eigenvalues --- 0.22719 0.22979 0.23438 0.23722 0.24164 Eigenvalues --- 0.24527 0.24654 0.24930 0.24960 0.25007 Eigenvalues --- 0.25155 0.25757 0.25915 0.26411 0.27844 Eigenvalues --- 0.29360 0.29558 0.29961 0.31129 0.31619 Eigenvalues --- 0.33308 0.34320 0.34496 0.34637 0.34644 Eigenvalues --- 0.34729 0.34954 0.34990 0.35442 0.35492 Eigenvalues --- 0.35502 0.35539 0.35558 0.35593 0.35687 Eigenvalues --- 0.35725 0.35843 0.36108 0.36422 0.37947 Eigenvalues --- 0.38711 0.39728 0.40461 0.42579 0.42652 Eigenvalues --- 0.43271 0.43970 0.45837 0.46078 0.46727 Eigenvalues --- 0.46966 0.46984 0.47268 0.47561 0.47799 Eigenvalues --- 0.48054 0.49238 0.50543 0.52148 0.52568 Eigenvalues --- 0.53421 0.53915 0.54372 0.56612 0.60112 Eigenvalues --- 0.65033 0.68253 1.30737 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-1.56130998D-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= 2.03370829D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006418 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 0.00000 0.00000 3.27812 R2 3.24509 0.00000 0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R4 2.53827 0.00000 0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 -0.00000 0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 -0.00000 0.00000 0.00000 0.00000 1.84069 R7 2.54744 0.00000 0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 -0.00000 0.00000 0.00000 0.00000 2.54279 R9 2.73856 -0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 -0.00000 0.00000 0.00000 0.00000 2.49345 R11 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R12 2.49454 0.00000 0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 0.00000 0.00000 -0.00000 -0.00000 2.45928 R14 2.61010 -0.00000 0.00000 0.00000 0.00000 2.61010 R15 2.18792 -0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 0.00000 0.00000 -0.00000 -0.00000 2.04213 R17 2.04379 -0.00000 0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 -0.00000 0.00000 0.00000 0.00000 2.92940 R19 2.06227 0.00000 0.00000 -0.00000 -0.00000 2.06227 R20 2.06263 0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.94809 -0.00000 0.00000 -0.00000 -0.00000 2.94809 R22 2.87996 0.00000 0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 0.00000 0.00000 0.00000 0.00000 2.89993 R24 2.84705 0.00000 0.00000 0.00000 0.00000 2.84705 R25 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 R26 2.06343 -0.00000 0.00000 0.00000 0.00000 2.06343 R27 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R28 2.06416 -0.00000 0.00000 -0.00000 -0.00000 2.06416 R29 2.58320 -0.00000 0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 -0.00000 0.00000 -0.00000 -0.00000 2.78605 R32 2.71805 0.00000 0.00000 0.00000 0.00000 2.71805 R33 2.64731 -0.00000 0.00000 0.00000 0.00000 2.64731 R34 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R35 2.61895 0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R37 2.64540 0.00000 0.00000 0.00000 0.00000 2.64540 R38 2.04852 0.00000 0.00000 -0.00000 -0.00000 2.04852 R39 2.64358 0.00000 0.00000 -0.00000 -0.00000 2.64358 R40 2.62105 0.00000 0.00000 0.00000 0.00000 2.62105 R41 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63477 -0.00000 0.00000 -0.00000 -0.00000 2.63477 R44 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R45 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R46 2.04525 -0.00000 0.00000 0.00000 0.00000 2.04525 R47 2.61831 -0.00000 0.00000 0.00000 0.00000 2.61831 R48 2.62919 0.00000 0.00000 -0.00000 -0.00000 2.62919 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61669 0.00000 0.00000 0.00000 0.00000 2.61670 R51 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 A1 1.56221 -0.00000 0.00000 -0.00000 -0.00000 1.56220 A2 1.87019 -0.00000 0.00000 -0.00000 -0.00000 1.87019 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11010 -0.00000 0.00000 0.00000 0.00000 2.11010 A5 2.25696 -0.00000 0.00000 -0.00000 -0.00000 2.25696 A6 1.79034 -0.00000 0.00000 -0.00000 -0.00000 1.79034 A7 1.78701 0.00000 0.00000 -0.00000 -0.00000 1.78701 A8 1.95473 0.00000 0.00000 0.00000 0.00000 1.95474 A9 2.00678 -0.00000 0.00000 0.00000 0.00000 2.00678 A10 2.12408 0.00000 0.00000 -0.00000 -0.00000 2.12408 A11 2.15231 0.00000 0.00000 -0.00000 -0.00000 2.15231 A12 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A13 2.14307 0.00000 0.00000 -0.00000 -0.00000 2.14307 A14 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94488 -0.00000 0.00000 -0.00000 -0.00000 1.94488 A16 1.90357 0.00000 0.00000 -0.00000 -0.00000 1.90357 A17 1.85871 0.00000 0.00000 0.00000 0.00000 1.85871 A18 1.93203 0.00000 0.00000 0.00000 0.00000 1.93203 A19 1.91832 -0.00000 0.00000 -0.00000 -0.00000 1.91832 A20 1.90455 -0.00000 0.00000 0.00000 0.00000 1.90455 A21 1.91323 -0.00000 0.00000 0.00000 0.00000 1.91323 A22 1.93146 -0.00000 0.00000 0.00000 0.00000 1.93146 A23 1.86668 0.00000 0.00000 -0.00000 -0.00000 1.86668 A24 1.92012 0.00000 0.00000 0.00000 0.00000 1.92012 A25 1.90626 -0.00000 0.00000 -0.00000 -0.00000 1.90626 A26 1.92525 -0.00000 0.00000 0.00000 0.00000 1.92525 A27 1.93770 -0.00000 0.00000 0.00000 0.00000 1.93770 A28 1.92766 0.00000 0.00000 0.00000 0.00000 1.92767 A29 1.88702 0.00000 0.00000 -0.00000 -0.00000 1.88702 A30 1.91087 0.00000 0.00000 -0.00000 -0.00000 1.91087 A31 1.91011 0.00000 0.00000 -0.00000 -0.00000 1.91011 A32 1.88964 -0.00000 0.00000 -0.00000 -0.00000 1.88964 A33 1.91705 -0.00000 0.00000 -0.00000 -0.00000 1.91705 A34 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A35 1.92856 0.00000 0.00000 -0.00000 -0.00000 1.92856 A36 1.90015 0.00000 0.00000 0.00000 0.00000 1.90015 A37 1.89871 0.00000 0.00000 0.00000 0.00000 1.89871 A38 1.89408 -0.00000 0.00000 -0.00000 -0.00000 1.89408 A39 1.98777 -0.00000 0.00000 -0.00000 -0.00000 1.98777 A40 2.13580 -0.00000 0.00000 -0.00001 -0.00001 2.13580 A41 2.15943 0.00000 0.00000 0.00001 0.00001 2.15944 A42 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A43 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11003 A44 2.24687 -0.00000 0.00000 0.00000 0.00000 2.24687 A45 1.99397 0.00000 0.00000 -0.00000 -0.00000 1.99397 A46 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A47 2.20435 -0.00000 0.00000 0.00000 0.00000 2.20435 A48 2.11088 -0.00000 0.00000 -0.00000 -0.00000 2.11087 A49 2.09071 0.00000 0.00000 0.00000 0.00000 2.09072 A50 2.08159 0.00000 0.00000 -0.00000 -0.00000 2.08159 A51 2.10532 0.00000 0.00000 0.00000 0.00000 2.10532 A52 2.09789 -0.00000 0.00000 -0.00000 -0.00000 2.09789 A53 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A54 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A55 2.10323 0.00000 0.00000 0.00000 0.00000 2.10323 A56 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A57 2.09026 0.00000 0.00000 -0.00000 -0.00000 2.09026 A58 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A59 2.10104 -0.00000 0.00000 0.00000 0.00000 2.10104 A60 2.08711 -0.00000 0.00000 -0.00000 -0.00000 2.08711 A61 2.09303 -0.00000 0.00000 0.00000 0.00000 2.09303 A62 2.10304 0.00000 0.00000 -0.00000 -0.00000 2.10304 A63 2.10460 0.00000 0.00000 0.00000 0.00000 2.10460 A64 2.08331 0.00000 0.00000 0.00000 0.00000 2.08331 A65 2.09525 -0.00000 0.00000 -0.00000 -0.00000 2.09525 A66 2.10619 -0.00000 0.00000 -0.00000 -0.00000 2.10619 A67 2.12969 -0.00000 0.00000 0.00000 0.00000 2.12969 A68 2.04686 0.00000 0.00000 -0.00000 -0.00000 2.04686 A69 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A70 2.09456 -0.00000 0.00000 -0.00000 -0.00000 2.09456 A71 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A72 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 A73 2.07361 -0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.14102 0.00000 0.00000 -0.00000 -0.00000 2.14102 A75 2.06273 -0.00000 0.00000 0.00000 0.00000 2.06273 A76 2.09680 0.00000 0.00000 -0.00000 -0.00000 2.09680 A77 2.12366 0.00000 0.00000 -0.00000 -0.00000 2.12366 A78 2.07872 -0.00000 0.00000 -0.00000 -0.00000 2.07872 A79 2.12408 0.00000 0.00000 -0.00000 -0.00000 2.12408 A80 2.08038 -0.00000 0.00000 0.00000 0.00000 2.08038 A81 2.07886 -0.00000 0.00000 -0.00000 -0.00000 2.07886 A82 2.05521 0.00000 0.00000 -0.00000 -0.00000 2.05521 A83 2.14905 0.00000 0.00000 0.00000 0.00000 2.14905 A84 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 A85 3.14239 -0.00000 0.00000 -0.00000 -0.00000 3.14239 D1 -0.00043 -0.00000 0.00000 0.00000 0.00000 -0.00043 D2 3.12119 -0.00000 0.00000 -0.00001 -0.00001 3.12118 D3 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D4 -3.11190 -0.00000 0.00000 -0.00000 -0.00000 -3.11191 D5 1.22211 0.00000 0.00000 -0.00003 -0.00003 1.22208 D6 -0.89881 -0.00000 0.00000 -0.00003 -0.00003 -0.89884 D7 -2.99640 0.00000 0.00000 -0.00003 -0.00003 -2.99644 D8 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00661 D9 3.08373 -0.00000 0.00000 0.00001 0.00001 3.08374 D10 -0.00806 -0.00000 0.00000 0.00000 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-0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D121 3.13044 -0.00000 0.00000 0.00000 0.00000 3.13044 D122 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D123 -0.01003 -0.00000 0.00000 0.00000 0.00000 -0.01003 D124 -3.13907 0.00000 0.00000 0.00000 0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000306 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-5.915745D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963067 7.943614 6.660926 2 9 0 -2.017624 10.800389 2.891139 3 9 0 2.343916 9.541027 -0.062682 4 8 0 1.107460 8.410656 4.434432 5 7 0 1.136167 11.165357 5.059629 6 7 0 2.178866 10.894562 5.869986 7 7 0 2.712437 12.542361 4.419279 8 7 0 -0.481842 7.355704 6.489844 9 7 0 3.710810 4.230073 12.044762 10 6 0 3.096947 11.744493 5.450737 11 6 0 1.473364 12.143675 4.199514 12 6 0 -0.086386 10.390968 5.135928 13 6 0 -0.045358 9.171862 4.179306 14 6 0 -1.329334 8.305119 4.363564 15 6 0 -1.300564 7.076329 3.444774 16 6 0 -1.461622 7.858339 5.796293 17 6 0 -2.194855 7.254237 8.033325 18 6 0 -0.875564 7.013296 7.768698 19 6 0 2.937372 4.703017 11.324611 20 6 0 0.107870 6.426486 8.697199 21 6 0 -0.142410 6.376767 10.074658 22 6 0 0.779875 5.809654 10.939792 23 6 0 1.975710 5.289866 10.430406 24 6 0 2.242097 5.342168 9.058077 25 6 0 1.310306 5.908358 8.200776 26 6 0 0.057524 9.665800 2.741238 27 6 0 1.171724 9.358324 1.961510 28 6 0 1.260261 9.850200 0.668260 29 6 0 0.278752 10.647984 0.102638 30 6 0 -0.837667 10.960987 0.871643 31 6 0 -0.925919 10.468060 2.162618 32 1 0 4.074896 11.795137 5.907740 33 1 0 0.791974 12.527159 3.452289 34 1 0 0.984170 7.984355 5.301521 35 1 0 -2.195674 8.924090 4.116279 36 1 0 -2.751511 7.048824 8.935523 37 1 0 -1.056112 6.799175 10.478817 38 1 0 0.585219 5.774235 12.005614 39 1 0 3.171176 4.938511 8.671776 40 1 0 1.505895 5.946652 7.135452 41 1 0 1.964079 8.743455 2.368302 42 1 0 0.391089 11.011758 -0.911541 43 1 0 -1.638641 11.581023 0.486661 44 1 0 -0.933300 11.037683 4.900453 45 1 0 -0.173295 10.049971 6.169143 46 1 0 -0.411243 6.478189 3.653638 47 1 0 -2.187180 6.460186 3.608845 48 1 0 -1.280147 7.382878 2.396566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823517 0.000000 3 F 8.713363 5.416095 0.000000 4 O 4.663110 4.225958 4.799020 0.000000 5 N 5.454127 3.844730 5.507738 2.824902 0.000000 6 N 5.981066 5.147127 6.087352 3.062436 1.348046 7 N 7.640994 5.267176 5.406643 4.432512 2.188793 8 N 2.555657 5.212980 7.462985 2.804198 4.379147 9 N 9.344341 12.640127 13.291532 9.064868 10.174430 10 C 7.254999 5.796698 5.984990 4.013153 2.081591 11 C 6.586424 3.962734 5.069315 3.758258 1.345588 12 C 4.073138 2.989378 5.801234 2.416402 1.449184 13 C 4.022444 2.863792 4.882558 1.404818 2.478910 14 C 2.842120 2.977944 5.883186 2.440107 3.839812 15 C 3.722866 3.832663 5.626653 2.925480 5.026486 16 C 1.734704 4.171896 7.186178 2.959713 4.269373 17 C 1.717227 6.248894 9.559036 5.019424 5.935944 18 C 2.539748 6.279885 8.836571 4.123388 5.350302 19 C 8.189420 11.526203 12.386644 8.035529 9.179116 20 C 3.984813 7.573577 9.562205 4.807004 6.061864 21 C 4.697305 8.642210 10.906879 6.124625 7.050948 22 C 6.072240 9.874930 11.722790 7.013717 7.961583 23 C 6.755951 10.156432 11.327525 6.815049 8.004465 24 C 6.293456 9.271921 10.041365 5.664019 7.149838 25 C 4.977461 7.949801 9.085669 4.526366 6.126432 26 C 5.239642 2.369810 3.620101 2.354710 2.964300 27 C 6.417352 3.621560 2.346224 2.649065 3.586777 28 C 7.575197 4.072908 1.343195 4.034809 4.585756 29 C 7.799625 3.615564 2.348955 4.945385 5.057133 30 C 6.865687 2.344451 3.607177 4.793868 4.634330 31 C 5.545951 1.353885 4.062410 3.678135 3.623685 32 H 8.058191 6.870822 6.612355 4.736140 3.122826 33 H 6.738291 3.345215 4.866265 4.243787 2.134600 34 H 4.174963 4.769775 5.748636 0.974052 3.193804 35 H 2.832924 2.247925 6.200984 3.357905 4.124845 36 H 2.453404 7.151741 10.636829 6.083261 6.861664 37 H 4.418428 8.631748 11.410572 6.619101 7.296385 38 H 6.772166 10.728964 12.764228 8.034068 8.809906 39 H 7.120611 9.731445 9.907485 5.854041 7.480807 40 H 4.917789 7.347662 8.089186 3.677713 5.628554 41 H 6.583550 4.512016 2.586519 2.261293 3.714066 42 H 8.832108 4.506323 2.587885 5.988184 6.019436 43 H 7.287414 2.556274 4.508229 5.759965 5.365108 44 H 4.097863 2.295519 6.132931 3.359040 2.079503 45 H 3.530073 3.835360 6.740254 2.708673 2.046900 46 H 4.207500 4.673679 5.548235 2.578862 5.132332 47 H 3.481056 4.402409 6.595644 3.916705 5.940373 48 H 4.618594 3.530985 4.882555 3.303013 5.218968 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470695 6.433667 0.000000 9 N 9.213584 11.324260 7.629221 0.000000 10 C 1.319479 1.359540 5.757512 10.016211 0.000000 11 C 2.201929 1.320056 5.656246 11.365701 2.088283 12 C 2.433888 3.602150 3.346984 10.005364 3.473433 13 C 3.282266 4.361569 2.971117 10.019754 4.255473 14 C 4.613240 5.856042 2.478044 10.050366 5.709921 15 C 5.706750 6.850645 3.165566 10.352528 6.719653 16 C 4.741016 6.423317 1.301393 8.886041 6.000179 17 C 6.087811 8.068897 2.308038 7.753327 7.405087 18 C 5.291397 7.393438 1.381205 6.860458 6.598334 19 C 8.286344 10.449378 6.488662 1.157800 9.171163 20 C 5.678544 7.904953 2.466499 5.386241 6.910520 21 C 6.593790 8.840136 3.731544 4.830829 7.790158 22 C 7.315490 9.569808 4.876908 3.508050 8.409569 23 C 7.228507 9.448549 5.082841 2.596128 8.229002 24 C 6.402890 8.578021 4.250881 3.509154 7.398204 25 C 5.572182 7.763742 2.869476 4.832730 6.694421 26 C 3.974797 4.258988 4.436159 11.377574 4.571700 27 C 4.318627 4.307262 5.220209 11.593872 4.644888 28 C 5.384466 4.840112 6.568735 12.923459 5.462037 29 C 6.077297 5.305174 7.225927 13.985096 6.143836 30 C 5.838434 5.262100 6.684973 13.814211 6.087953 31 C 4.854499 4.757401 5.348724 12.572530 5.350182 32 H 2.099379 2.151779 6.388371 9.748117 1.080648 33 H 3.230186 2.150227 6.131338 12.296009 3.149486 34 H 3.196835 4.953854 1.989097 8.185383 4.315638 35 H 5.108311 6.105181 3.321275 10.944459 6.143882 36 H 6.963895 8.968285 3.350659 7.705474 8.270278 37 H 6.962658 9.159921 4.068343 5.637022 8.184476 38 H 8.148828 10.386774 5.836384 3.486444 9.215160 39 H 6.656520 8.724259 4.893689 3.488570 7.530072 40 H 5.151321 7.234412 2.520583 5.648860 6.243770 41 H 4.115238 4.381578 4.989539 10.819222 4.448710 42 H 7.014199 6.012407 8.301159 14.995919 6.952492 43 H 6.635117 5.943193 7.431670 14.705196 6.862549 44 H 3.262829 3.973284 4.035710 10.906533 4.128594 45 H 2.517040 4.195412 2.730774 9.136760 3.752598 46 H 5.578998 6.864238 2.969694 9.615420 6.578064 47 H 6.621087 7.852126 3.465585 10.532064 7.696652 48 H 6.030037 6.830253 4.170487 11.310947 6.892793 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337454 1.550171 0.000000 14 C 4.755685 2.547986 1.560060 0.000000 15 C 5.826002 3.914213 2.550752 1.534577 0.000000 16 C 5.433963 2.956614 2.519086 1.506595 2.483369 17 C 7.215299 4.762314 4.811557 3.914157 4.678269 18 C 6.676626 4.354647 4.269940 3.670103 4.345218 19 C 10.405465 8.932843 8.939946 8.923906 9.256595 20 C 7.401350 5.332682 5.288849 4.937126 5.476673 21 C 8.389593 6.364590 6.525117 6.143609 6.766540 22 C 9.275349 7.444708 7.595368 7.343220 7.880862 23 C 9.276371 7.635769 7.630914 7.538013 7.919879 24 C 8.393871 6.804077 6.610704 6.600958 6.860534 25 C 7.410524 5.606945 5.353551 5.237973 5.549807 26 C 3.204845 2.506215 1.524007 2.531159 3.007445 27 C 3.585781 3.567369 2.536666 3.624140 3.676926 28 C 4.216063 4.697440 3.806866 4.769543 4.686280 29 C 4.522011 5.053057 4.347782 5.121566 5.140119 30 C 4.220704 4.367318 3.843092 4.414621 4.682504 31 C 3.565555 3.090522 2.553928 3.112108 3.645288 32 H 3.131690 4.459108 5.181269 6.615920 7.564980 33 H 1.081526 2.858228 3.533794 4.812067 5.838691 34 H 4.330551 2.639184 1.931183 2.516933 3.080914 35 H 4.882058 2.764148 2.165461 1.093078 2.160176 36 H 8.138603 5.719243 5.869595 4.950119 5.679289 37 H 8.625055 6.510592 6.806989 6.303875 7.043744 38 H 10.114038 8.304087 8.555267 8.274770 8.862258 39 H 8.648588 7.269334 6.960577 7.081619 7.203352 40 H 6.857396 5.126929 4.641892 4.613486 4.772158 41 H 3.893024 3.818175 2.738815 3.875536 3.820471 42 H 5.345600 6.097970 5.430693 6.173530 6.109564 43 H 4.877134 5.043949 4.688096 5.085036 5.399722 44 H 2.739812 1.091308 2.188557 2.812827 4.236296 45 H 3.312782 1.091497 2.178737 2.764245 4.187537 46 H 5.995620 4.196731 2.768767 2.164384 1.091919 47 H 6.786053 4.711301 3.502286 2.170087 1.092080 48 H 5.787714 4.240021 2.811286 2.173023 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737538 6.609164 5.702665 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715907 3.024818 2.502026 3.721408 1.400895 22 C 5.973022 4.402657 3.774264 2.455101 2.421012 23 C 6.315639 5.195995 4.264348 1.438328 2.790114 24 C 5.539664 4.938893 3.764967 2.455422 2.420930 25 C 4.155424 3.758402 2.487088 3.722705 1.400266 26 C 3.861098 6.236588 5.760363 10.324583 6.780056 27 C 4.887743 7.254514 6.588928 10.604576 7.422732 28 C 6.137824 8.539381 7.938891 11.952573 8.804185 29 C 6.574856 8.973964 8.562236 12.974728 9.576884 30 C 5.853881 8.177508 7.947016 12.754514 9.093682 31 C 4.505687 6.812052 6.585292 11.493600 7.752663 32 H 6.794397 8.027930 7.129953 8.996367 7.234693 33 H 5.689546 7.596759 7.198247 11.304573 8.074360 34 H 2.498515 4.254647 3.238600 7.131605 3.837379 35 H 2.120638 4.258129 4.328278 9.804370 5.703435 36 H 3.489110 1.079825 2.209507 6.601057 2.936012 37 H 4.817914 2.735735 2.724553 4.588808 2.160536 38 H 6.862121 5.069349 4.649797 2.672808 3.405717 39 H 6.185193 5.879158 4.636420 2.673509 3.405666 40 H 3.775454 4.026352 2.685159 4.598348 2.150295 41 H 4.926458 7.183800 6.342027 9.873596 6.990622 42 H 7.640133 10.040751 9.640470 14.000256 10.650484 43 H 6.487057 8.716799 8.629861 13.627473 9.850507 44 H 3.345128 5.071575 4.942252 9.817327 6.063205 45 H 2.569446 3.921480 3.503306 8.052640 4.427162 46 H 2.756643 4.792200 4.175602 8.556184 5.070469 47 H 2.695588 4.495174 4.396662 9.427710 5.582090 48 H 3.437607 5.711943 5.400008 10.231281 6.522212 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428474 1.398923 0.000000 25 C 2.416862 2.791649 2.407601 1.387000 0.000000 26 C 8.039699 9.088891 9.052709 7.960440 6.744953 27 C 8.742985 9.662098 9.429790 8.224139 7.130912 28 C 10.124848 11.048129 10.798518 9.574726 8.501731 29 C 10.856420 11.878740 11.758056 10.592747 9.439703 30 C 10.305044 11.424548 11.465018 10.395853 9.157458 31 C 8.941641 10.082126 10.177890 9.157425 7.889927 32 H 8.031663 8.485559 8.196318 7.411112 6.896024 33 H 9.086042 10.059211 10.122932 9.227774 8.162434 34 H 5.161042 6.046582 5.877829 4.761853 3.580755 35 H 6.797575 8.069321 8.395012 7.546214 6.170061 36 H 2.925184 4.245389 5.260725 5.278619 4.282392 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875633 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332253 9.136737 8.770686 7.509936 6.517895 42 H 11.935842 12.948634 12.801985 11.617390 10.484464 43 H 11.011480 12.183016 12.309357 11.289491 10.019132 44 H 7.008712 8.169509 8.490001 7.733555 6.498914 45 H 5.361569 6.453519 6.740562 6.028554 4.845778 46 H 6.427445 7.413079 7.282461 6.126885 4.895397 47 H 6.781944 7.935325 8.076694 7.110737 5.798513 48 H 7.826864 8.927790 8.917617 7.806819 6.524839 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432288 1.385550 0.000000 30 C 2.444230 2.791772 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540765 5.471671 6.257562 7.030354 7.084585 33 H 3.038484 3.522520 3.890529 3.874901 3.430504 34 H 3.200153 3.616440 5.002471 5.883954 5.639437 35 H 2.741855 4.021313 4.968903 5.020349 4.064578 36 H 7.287551 8.328410 9.606750 10.007812 9.164822 37 H 8.326335 9.168261 10.531921 11.147209 10.472162 38 H 10.062376 10.680529 12.066680 12.865776 12.364963 39 H 8.198376 8.280110 9.582930 10.695528 10.638755 40 H 5.936241 6.206516 7.557949 8.548033 8.358896 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166140 43 H 3.410011 3.874755 3.381178 2.166664 1.083612 44 H 2.743356 3.986071 4.912564 4.963866 4.030674 45 H 3.457079 4.471200 5.688120 6.112647 5.416165 46 H 3.348594 3.696520 4.803839 5.520225 5.293091 47 H 4.008416 4.732352 5.658983 5.992658 5.437892 48 H 2.668314 3.178574 3.940609 4.284062 3.914594 31 32 33 34 35 31 C 0.000000 32 H 6.387113 0.000000 33 H 2.975616 4.164453 0.000000 34 H 4.435081 4.943900 4.908530 0.000000 35 H 2.795159 7.125467 4.727476 3.521265 0.000000 36 H 7.803602 8.848434 8.522575 5.294950 5.201028 37 H 9.090480 8.495977 9.251882 5.689621 6.804098 38 H 11.009092 9.252739 10.899729 7.070265 8.938488 39 H 9.472657 7.447813 9.512688 5.041704 8.089529 40 H 7.147442 6.504754 7.574856 2.790651 5.628690 41 H 3.371744 5.127955 4.106735 3.184373 4.515705 42 H 3.388299 7.790167 4.636826 6.936790 6.027327 43 H 2.134360 7.878988 3.949432 6.557289 4.532517 44 H 2.796473 5.164339 2.700424 3.627721 2.583755 45 H 4.097985 4.600116 3.801250 2.521758 3.093845 46 H 4.290350 7.312753 6.170763 2.632724 3.062786 47 H 4.443580 8.541674 6.760771 3.904574 2.515627 48 H 3.114251 7.776430 5.645517 3.731980 2.484137 36 37 38 39 40 36 H 0.000000 37 H 2.306179 0.000000 38 H 4.709969 2.464869 0.000000 39 H 6.292949 4.959580 4.301173 0.000000 40 H 4.751900 4.297531 4.959421 2.479879 0.000000 41 H 8.260566 8.870301 10.178178 7.461131 5.545968 42 H 11.070024 12.230311 13.939951 11.681317 9.573515 43 H 9.652076 11.092727 13.090097 11.586778 9.265024 44 H 5.958076 7.007009 8.971795 8.262536 6.071531 45 H 4.827726 5.469948 7.274727 6.601188 4.537693 46 H 5.805238 6.863086 8.440616 6.355002 4.010109 47 H 5.388734 6.970705 8.869185 7.527333 5.132199 48 H 6.710772 8.106398 9.919735 8.072637 5.681709 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479964 5.961036 4.502698 0.000000 45 H 4.552114 7.167960 6.064814 1.778414 0.000000 46 H 3.525007 6.483660 6.129859 4.755636 4.375158 47 H 4.897470 6.913622 6.022616 4.918733 4.847412 48 H 3.518092 5.187039 4.626087 4.443800 4.750878 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775862 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361362 0.0722607 0.0650451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9198383699 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000074 -0.000031 0.000028 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 2984 2517. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2200 1154. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 A.U. after 4 cycles NFock= 4 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 0.000000348 -0.000003418 -0.000001570 2 9 -0.000001013 -0.000001393 -0.000000268 3 9 0.000001427 0.000003427 0.000001017 4 8 0.000000694 0.000000736 0.000000578 5 7 -0.000003010 0.000001475 0.000001051 6 7 -0.000001932 0.000001672 0.000001701 7 7 -0.000003439 0.000002522 0.000002535 8 7 0.000000628 -0.000001177 -0.000000810 9 7 0.000000979 0.000001223 -0.000000109 10 6 -0.000002584 0.000002397 0.000001777 11 6 -0.000002964 0.000000793 0.000001310 12 6 -0.000001262 -0.000000808 0.000000097 13 6 -0.000000517 0.000000423 0.000000262 14 6 0.000001262 -0.000001110 -0.000000636 15 6 0.000002082 -0.000000874 -0.000000944 16 6 0.000000088 -0.000001753 -0.000000742 17 6 -0.000000060 -0.000002979 -0.000001158 18 6 0.000000461 -0.000001723 -0.000001150 19 6 0.000001492 0.000000684 0.000000415 20 6 0.000000552 -0.000001142 -0.000000544 21 6 0.000000110 -0.000001729 -0.000000946 22 6 0.000000173 -0.000001144 -0.000000737 23 6 0.000000778 0.000000047 -0.000000191 24 6 0.000001148 0.000000914 -0.000000415 25 6 0.000001460 -0.000000035 -0.000000334 26 6 0.000000197 0.000000462 -0.000000040 27 6 0.000000866 0.000001618 0.000000613 28 6 0.000000380 0.000002304 0.000000926 29 6 0.000000513 0.000001542 0.000000346 30 6 -0.000000255 0.000000160 0.000000350 31 6 -0.000000578 -0.000000191 -0.000000030 32 1 -0.000003152 0.000003349 0.000002542 33 1 -0.000002715 0.000001168 0.000001342 34 1 0.000000496 0.000000716 -0.000000096 35 1 0.000000109 -0.000001923 -0.000001003 36 1 -0.000000043 -0.000003900 -0.000001665 37 1 -0.000000532 -0.000002663 -0.000001029 38 1 -0.000000175 -0.000001658 -0.000000629 39 1 0.000002037 0.000001626 0.000000153 40 1 0.000001671 0.000000602 -0.000000279 41 1 0.000001001 0.000002483 0.000000731 42 1 0.000000336 0.000001858 0.000000797 43 1 -0.000000835 -0.000000383 0.000000085 44 1 -0.000002164 -0.000000962 0.000000079 45 1 -0.000001744 -0.000000645 0.000000293 46 1 0.000002633 -0.000000106 -0.000000933 47 1 0.000002665 -0.000001806 -0.000001644 48 1 0.000002387 -0.000000678 -0.000001098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003900 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000626 RMS 0.000000106 Search for a local minimum. Step number 109 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 109 DE= -4.18D-11 DEPred=-5.92D-11 R= 7.07D-01 Trust test= 7.07D-01 RLast= 2.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00199 0.00260 0.00309 0.00362 0.00694 Eigenvalues --- 0.00866 0.01012 0.01309 0.01461 0.01646 Eigenvalues --- 0.01749 0.01835 0.01936 0.02101 0.02112 Eigenvalues --- 0.02152 0.02162 0.02195 0.02200 0.02205 Eigenvalues --- 0.02212 0.02217 0.02225 0.02234 0.02243 Eigenvalues --- 0.02268 0.02274 0.02286 0.02329 0.02461 Eigenvalues --- 0.02491 0.02813 0.03106 0.03616 0.04562 Eigenvalues --- 0.04835 0.05181 0.05374 0.05560 0.05611 Eigenvalues --- 0.05668 0.06017 0.06735 0.06905 0.07424 Eigenvalues --- 0.07966 0.08229 0.08729 0.09479 0.12636 Eigenvalues --- 0.14934 0.15534 0.15949 0.15976 0.15987 Eigenvalues --- 0.16001 0.16005 0.16005 0.16010 0.16012 Eigenvalues --- 0.16022 0.16089 0.16230 0.17158 0.17710 Eigenvalues --- 0.18944 0.19728 0.21929 0.22009 0.22046 Eigenvalues --- 0.22870 0.22965 0.23443 0.23729 0.24179 Eigenvalues --- 0.24576 0.24647 0.24931 0.24973 0.25006 Eigenvalues --- 0.25175 0.25751 0.25910 0.26314 0.27648 Eigenvalues --- 0.29341 0.29543 0.29913 0.31077 0.31513 Eigenvalues --- 0.33300 0.34312 0.34409 0.34601 0.34641 Eigenvalues --- 0.34731 0.34963 0.34972 0.35440 0.35490 Eigenvalues --- 0.35500 0.35537 0.35561 0.35594 0.35683 Eigenvalues --- 0.35725 0.35845 0.36104 0.36396 0.38067 Eigenvalues --- 0.38686 0.39637 0.40443 0.42562 0.42609 Eigenvalues --- 0.43215 0.43777 0.45837 0.45971 0.46740 Eigenvalues --- 0.46953 0.47000 0.47266 0.47498 0.47794 Eigenvalues --- 0.48060 0.49238 0.50642 0.52240 0.52641 Eigenvalues --- 0.53442 0.54030 0.54364 0.56583 0.60111 Eigenvalues --- 0.65077 0.68315 1.30781 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-1.26237897D-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: 0.64392 0.35608 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003243 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27812 -0.00000 -0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 0.00000 0.00000 0.00000 0.00000 3.24509 R3 2.55847 0.00000 -0.00000 0.00000 0.00000 2.55847 R4 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 0.00000 0.00000 0.00000 0.00000 2.65472 R6 1.84069 -0.00000 -0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 0.00000 0.00000 0.00000 0.00000 2.54744 R8 2.54279 -0.00000 -0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 -0.00000 -0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 0.00000 -0.00000 0.00000 0.00000 2.49345 R11 2.56916 -0.00000 -0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 -0.00000 0.00000 0.00000 0.00000 2.45928 R14 2.61010 -0.00000 -0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 -0.00000 -0.00000 -0.00000 -0.00000 2.18792 R16 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R17 2.04379 -0.00000 0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 -0.00000 -0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.94809 -0.00000 0.00000 -0.00000 -0.00000 2.94808 R22 2.87996 0.00000 0.00000 0.00000 0.00000 2.87996 R23 2.89993 -0.00000 -0.00000 0.00000 -0.00000 2.89993 R24 2.84705 0.00000 -0.00000 0.00000 -0.00000 2.84705 R25 2.06562 0.00000 -0.00000 0.00000 0.00000 2.06562 R26 2.06343 -0.00000 -0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 0.00000 -0.00000 0.00000 -0.00000 2.06373 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58320 0.00000 0.00000 -0.00000 0.00000 2.58320 R30 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R31 2.78605 -0.00000 0.00000 -0.00000 -0.00000 2.78605 R32 2.71805 0.00000 -0.00000 0.00000 0.00000 2.71805 R33 2.64731 -0.00000 -0.00000 -0.00000 -0.00000 2.64731 R34 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R35 2.61895 -0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R37 2.64540 -0.00000 -0.00000 -0.00000 -0.00000 2.64540 R38 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R39 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R40 2.62105 -0.00000 -0.00000 -0.00000 -0.00000 2.62105 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63477 -0.00000 0.00000 -0.00000 -0.00000 2.63477 R44 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R45 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R46 2.04525 -0.00000 -0.00000 -0.00000 -0.00000 2.04525 R47 2.61831 -0.00000 -0.00000 -0.00000 -0.00000 2.61831 R48 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R49 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61670 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.901219D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963053 7.943645 6.660936 2 9 0 -2.017627 10.800376 2.891131 3 9 0 2.343929 9.541035 -0.062675 4 8 0 1.107469 8.410672 4.434442 5 7 0 1.136146 11.165377 5.059631 6 7 0 2.178850 10.894589 5.869985 7 7 0 2.712406 12.542390 4.419276 8 7 0 -0.481839 7.355695 6.489843 9 7 0 3.710795 4.230022 12.044748 10 6 0 3.096925 11.744524 5.450733 11 6 0 1.473336 12.143695 4.199514 12 6 0 -0.086398 10.390974 5.135927 13 6 0 -0.045355 9.171867 4.179308 14 6 0 -1.329323 8.305114 4.363563 15 6 0 -1.300536 7.076318 3.444782 16 6 0 -1.461616 7.858341 5.796295 17 6 0 -2.194844 7.254266 8.033335 18 6 0 -0.875559 7.013303 7.768701 19 6 0 2.937361 4.702979 11.324601 20 6 0 0.107871 6.426483 8.697199 21 6 0 -0.142387 6.376804 10.074663 22 6 0 0.779894 5.809679 10.939794 23 6 0 1.975702 5.289841 10.430400 24 6 0 2.242068 5.342102 9.058065 25 6 0 1.310282 5.908303 8.200767 26 6 0 0.057528 9.665801 2.741239 27 6 0 1.171733 9.358331 1.961515 28 6 0 1.260270 9.850203 0.668264 29 6 0 0.278757 10.647978 0.102636 30 6 0 -0.837667 10.960976 0.871638 31 6 0 -0.925918 10.468053 2.162614 32 1 0 4.074875 11.795175 5.907733 33 1 0 0.791943 12.527178 3.452291 34 1 0 0.984174 7.984363 5.301527 35 1 0 -2.195667 8.924074 4.116268 36 1 0 -2.751497 7.048866 8.935538 37 1 0 -1.056068 6.799253 10.478827 38 1 0 0.585254 5.774292 12.005621 39 1 0 3.171128 4.938406 8.671759 40 1 0 1.505854 5.946568 7.135438 41 1 0 1.964092 8.743469 2.368311 42 1 0 0.391094 11.011751 -0.911543 43 1 0 -1.638645 11.581005 0.486651 44 1 0 -0.933319 11.037680 4.900446 45 1 0 -0.173309 10.049980 6.169143 46 1 0 -0.411211 6.478187 3.653657 47 1 0 -2.187146 6.460168 3.608851 48 1 0 -1.280112 7.382858 2.396571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823502 0.000000 3 F 8.713361 5.416095 0.000000 4 O 4.663104 4.225958 4.799022 0.000000 5 N 5.454096 3.844725 5.507744 2.824904 0.000000 6 N 5.981040 5.147122 6.087348 3.062431 1.348047 7 N 7.640964 5.267168 5.406643 4.432510 2.188793 8 N 2.555657 5.212984 7.462986 2.804202 4.379162 9 N 9.344339 12.640138 13.291534 9.064871 10.174469 10 C 7.254971 5.796690 5.984984 4.013148 2.081592 11 C 6.586392 3.962726 5.069322 3.758260 1.345587 12 C 4.073109 2.989376 5.801236 2.416401 1.449184 13 C 4.022433 2.863792 4.882559 1.404818 2.478910 14 C 2.842122 2.977945 5.883185 2.440107 3.839812 15 C 3.722884 3.832670 5.626651 2.925476 5.026486 16 C 1.734703 4.171894 7.186178 2.959714 4.269371 17 C 1.717227 6.248885 9.559035 5.019420 5.935924 18 C 2.539747 6.279884 8.836570 4.123387 5.350302 19 C 8.189419 11.526213 12.386646 8.035533 9.179151 20 C 3.984812 7.573580 9.562206 4.807005 6.061878 21 C 4.697306 8.642202 10.906867 6.124610 7.050931 22 C 6.072240 9.874926 11.722779 7.013706 7.961578 23 C 6.755949 10.156440 11.327527 6.815051 8.004495 24 C 6.293452 9.271938 10.041379 5.664037 7.149899 25 C 4.977458 7.949818 9.085683 4.526388 6.126490 26 C 5.239633 2.369810 3.620101 2.354711 2.964302 27 C 6.417347 3.621561 2.346225 2.649067 3.586782 28 C 7.575192 4.072907 1.343195 4.034811 4.585760 29 C 7.799618 3.615565 2.348954 4.945386 5.057135 30 C 6.865677 2.344451 3.607177 4.793869 4.634329 31 C 5.545940 1.353885 4.062410 3.678136 3.623683 32 H 8.058165 6.870815 6.612344 4.736132 3.122827 33 H 6.738261 3.345209 4.866281 4.243795 2.134601 34 H 4.174955 4.769775 5.748636 0.974052 3.193816 35 H 2.832924 2.247925 6.200979 3.357905 4.124846 36 H 2.453406 7.151731 10.636828 6.083255 6.861639 37 H 4.418430 8.631728 11.410548 6.619075 7.296337 38 H 6.772167 10.728954 12.764210 8.034050 8.809884 39 H 7.120607 9.731471 9.907511 5.854073 7.480894 40 H 4.917784 7.347688 8.089215 3.677757 5.628644 41 H 6.583548 4.512016 2.586519 2.261295 3.714073 42 H 8.832101 4.506323 2.587884 5.988185 6.019438 43 H 7.287402 2.556273 4.508229 5.759966 5.365106 44 H 4.097829 2.295514 6.132933 3.359039 2.079503 45 H 3.530039 3.835358 6.740257 2.708673 2.046900 46 H 4.207516 4.673686 5.548239 2.578858 5.132331 47 H 3.481086 4.402416 6.595641 3.916702 5.940373 48 H 4.618612 3.530998 4.882549 3.303007 5.218969 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470712 6.433681 0.000000 9 N 9.213631 11.324313 7.629219 0.000000 10 C 1.319479 1.359539 5.757528 10.016267 0.000000 11 C 2.201929 1.320056 5.656259 11.365745 2.088283 12 C 2.433889 3.602149 3.346996 10.005389 3.473433 13 C 3.282262 4.361566 2.971122 10.019762 4.255468 14 C 4.613238 5.856039 2.478041 10.050361 5.709917 15 C 5.706744 6.850641 3.165550 10.352500 6.719646 16 C 4.741015 6.423313 1.301393 8.886040 6.000177 17 C 6.087793 8.068877 2.308039 7.753326 7.405070 18 C 5.291400 7.393439 1.381205 6.860457 6.598337 19 C 8.286387 10.449425 6.488661 1.157800 9.171213 20 C 5.678562 7.904969 2.466499 5.386240 6.910539 21 C 6.593773 8.840119 3.731540 4.830830 7.790141 22 C 7.315487 9.569804 4.876905 3.508051 8.409567 23 C 7.228545 9.448588 5.082840 2.596128 8.229044 24 C 6.402964 8.578095 4.250881 3.509154 7.398285 25 C 5.572252 7.763809 2.869478 4.832730 6.694494 26 C 3.974792 4.258984 4.436162 11.377580 4.571693 27 C 4.318623 4.307261 5.220211 11.593876 4.644881 28 C 5.384462 4.840110 6.568736 12.923463 5.462029 29 C 6.077292 5.305170 7.225928 13.985102 6.143828 30 C 5.838429 5.262093 6.684975 13.814219 6.087944 31 C 4.854495 4.757395 5.348727 12.572538 5.350175 32 H 2.099379 2.151779 6.388386 9.748182 1.080648 33 H 3.230186 2.150226 6.131352 12.296049 3.149486 34 H 3.196844 4.953863 1.989099 8.185388 4.315645 35 H 5.108312 6.105179 3.321276 10.944461 6.143880 36 H 6.963872 8.968259 3.350659 7.705471 8.270255 37 H 6.962607 9.159868 4.068337 5.637024 8.184424 38 H 8.148805 10.386749 5.836380 3.486446 9.215135 39 H 6.656626 8.724368 4.893691 3.488568 7.530190 40 H 5.151428 7.234513 2.520587 5.648860 6.243880 41 H 4.115235 4.381579 4.989541 10.819224 4.448704 42 H 7.014194 6.012402 8.301161 14.995924 6.952484 43 H 6.635112 5.943185 7.431672 14.705205 6.862541 44 H 3.262832 3.973284 4.035719 10.906560 4.128596 45 H 2.517044 4.195413 2.730789 9.136789 3.752602 46 H 5.578990 6.864234 2.969672 9.615383 6.578054 47 H 6.621083 7.852123 3.465567 10.532029 7.696646 48 H 6.030030 6.830249 4.170473 11.310917 6.892784 11 12 13 14 15 11 C 0.000000 12 C 2.526196 0.000000 13 C 3.337453 1.550170 0.000000 14 C 4.755683 2.547984 1.560059 0.000000 15 C 5.826002 3.914211 2.550751 1.534577 0.000000 16 C 5.433959 2.956610 2.519085 1.506594 2.483368 17 C 7.215278 4.762295 4.811550 3.914158 4.678277 18 C 6.676626 4.354646 4.269939 3.670101 4.345210 19 C 10.405503 8.932866 8.939953 8.923901 9.256568 20 C 7.401364 5.332691 5.288851 4.937123 5.476658 21 C 8.389576 6.364575 6.525105 6.143603 6.766531 22 C 9.275344 7.444703 7.595361 7.343215 7.880848 23 C 9.276402 7.635789 7.630920 7.538009 7.919855 24 C 8.393934 6.804118 6.610723 6.600956 6.860502 25 C 7.410582 5.606987 5.353572 5.237972 5.549777 26 C 3.204845 2.506216 1.524008 2.531158 3.007447 27 C 3.585785 3.567371 2.536667 3.624139 3.676925 28 C 4.216068 4.697442 3.806866 4.769542 4.686280 29 C 4.522012 5.053059 4.347782 5.121566 5.140123 30 C 4.220701 4.367318 3.843092 4.414621 4.682509 31 C 3.565552 3.090522 2.553928 3.112108 3.645293 32 H 3.131690 4.459109 5.181263 6.615916 7.564970 33 H 1.081526 2.858230 3.533799 4.812069 5.838698 34 H 4.330561 2.639190 1.931183 2.516928 3.080900 35 H 4.882056 2.764149 2.165460 1.093078 2.160176 36 H 8.138576 5.719221 5.869587 4.950120 5.679299 37 H 8.625006 6.510554 6.806965 6.303867 7.043743 38 H 10.114015 8.304070 8.555253 8.274764 8.862248 39 H 8.648680 7.269393 6.960608 7.081619 7.203313 40 H 6.857485 5.126994 4.641929 4.613487 4.772117 41 H 3.893030 3.818177 2.738816 3.875534 3.820468 42 H 5.345601 6.097971 5.430693 6.173529 6.109567 43 H 4.877129 5.043948 4.688095 5.085036 5.399728 44 H 2.739810 1.091309 2.188556 2.812824 4.236295 45 H 3.312782 1.091497 2.178737 2.764244 4.187534 46 H 5.995620 4.196728 2.768767 2.164384 1.091919 47 H 6.786052 4.711300 3.502286 2.170087 1.092080 48 H 5.787715 4.240022 2.811286 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737537 6.609162 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715904 3.024820 2.502025 3.721409 1.400894 22 C 5.973020 4.402658 3.774264 2.455102 2.421011 23 C 6.315638 5.195993 4.264347 1.438329 2.790114 24 C 5.539664 4.938890 3.764966 2.455422 2.420930 25 C 4.155424 3.758398 2.487088 3.722705 1.400266 26 C 3.861098 6.236583 5.760362 10.324589 6.780057 27 C 4.887743 7.254511 6.588927 10.604580 7.422733 28 C 6.137823 8.539378 7.938890 11.952576 8.804185 29 C 6.574855 8.973960 8.562234 12.974733 9.576885 30 C 5.853879 8.177502 7.947015 12.754521 9.093683 31 C 4.505686 6.812045 6.585290 11.493608 7.752665 32 H 6.794395 8.027914 7.129958 8.996424 7.234714 33 H 5.689545 7.596740 7.198248 11.304609 8.074373 34 H 2.498512 4.254641 3.238597 7.131609 3.837380 35 H 2.120639 4.258130 4.328279 9.804371 5.703436 36 H 3.489110 1.079825 2.209506 6.601054 2.936010 37 H 4.817909 2.735741 2.724552 4.588810 2.160535 38 H 6.862119 5.069352 4.649797 2.672808 3.405716 39 H 6.185194 5.879154 4.636419 2.673509 3.405666 40 H 3.775455 4.026346 2.685157 4.598349 2.150295 41 H 4.926458 7.183799 6.342026 9.873599 6.990622 42 H 7.640132 10.040748 9.640469 14.000261 10.650485 43 H 6.487055 8.716792 8.629858 13.627481 9.850508 44 H 3.345122 5.071554 4.942250 9.817351 6.063213 45 H 2.569442 3.921458 3.503305 8.052666 4.427173 46 H 2.756641 4.792204 4.175590 8.556148 5.070447 47 H 2.695588 4.495188 4.396655 9.427677 5.582072 48 H 3.437607 5.711950 5.400001 10.231253 6.522197 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428475 1.398923 0.000000 25 C 2.416863 2.791650 2.407601 1.387000 0.000000 26 C 8.039688 9.088883 9.052713 7.960457 6.744971 27 C 8.742973 9.662089 9.429792 8.224154 7.130929 28 C 10.124835 11.048119 10.798521 9.574741 8.501746 29 C 10.856409 11.878732 11.758060 10.592762 9.439719 30 C 10.305034 11.424541 11.465023 10.395869 9.157474 31 C 8.941631 10.082120 10.177896 9.157442 7.889943 32 H 8.031647 8.485558 8.196366 7.411202 6.896103 33 H 9.086027 10.059207 10.122961 9.227831 8.162488 34 H 5.161028 6.046573 5.877833 4.761871 3.580777 35 H 6.797574 8.069320 8.395013 7.546216 6.170064 36 H 2.925188 4.245391 5.260722 5.278612 4.282385 37 H 1.084724 2.136002 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332239 9.136726 8.770688 7.509951 6.517912 42 H 11.935831 12.948626 12.801989 11.617405 10.484478 43 H 11.011470 12.183010 12.309362 11.289507 10.019147 44 H 7.008699 8.169505 8.490021 7.733594 6.498952 45 H 5.361555 6.453515 6.740585 6.028601 4.845825 46 H 6.427430 7.413058 7.282428 6.126842 4.895356 47 H 6.781941 7.935313 8.076665 7.110693 5.798471 48 H 7.826854 8.927775 8.917592 7.806787 6.524810 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540757 5.471661 6.257552 7.030343 7.084575 33 H 3.038492 3.522534 3.890543 3.874911 3.430508 34 H 3.200153 3.616440 5.002471 5.883955 5.639437 35 H 2.741853 4.021309 4.968898 5.020345 4.064574 36 H 7.287545 8.328406 9.606747 10.007807 9.164815 37 H 8.326312 9.168238 10.531898 11.147187 10.472141 38 H 10.062361 10.680513 12.066663 12.865761 12.364950 39 H 8.198404 8.280137 9.582957 10.695554 10.638781 40 H 5.936273 6.206548 7.557978 8.548060 8.358922 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874755 3.381178 2.166665 1.083613 44 H 2.743356 3.986072 4.912565 4.963866 4.030673 45 H 3.457080 4.471202 5.688121 6.112648 5.416165 46 H 3.348598 3.696523 4.803844 5.520232 5.293099 47 H 4.008416 4.732350 5.658981 5.992660 5.437895 48 H 2.668315 3.178570 3.940606 4.284066 3.914602 31 32 33 34 35 31 C 0.000000 32 H 6.387104 0.000000 33 H 2.975619 4.164453 0.000000 34 H 4.435081 4.943906 4.908543 0.000000 35 H 2.795156 7.125466 4.727476 3.521262 0.000000 36 H 7.803594 8.848413 8.522550 5.294944 5.201030 37 H 9.090459 8.495924 9.251837 5.689597 6.804095 38 H 11.009079 9.252715 10.899709 7.070250 8.938487 39 H 9.472684 7.447945 9.512772 5.041734 8.089533 40 H 7.147470 6.504870 7.574937 2.790697 5.628694 41 H 3.371744 5.127945 4.106750 3.184374 4.515702 42 H 3.388299 7.790155 4.636836 6.936790 6.027322 43 H 2.134360 7.878978 3.949432 6.557289 4.532513 44 H 2.796472 5.164342 2.700423 3.627725 2.583755 45 H 4.097985 4.600120 3.801250 2.521764 3.093847 46 H 4.290357 7.312741 6.170771 2.632705 3.062786 47 H 4.443584 8.541667 6.760776 3.904561 2.515627 48 H 3.114260 7.776418 5.645527 3.731965 2.484139 36 37 38 39 40 36 H 0.000000 37 H 2.306193 0.000000 38 H 4.709974 2.464870 0.000000 39 H 6.292941 4.959580 4.301173 0.000000 40 H 4.751890 4.297530 4.959422 2.479881 0.000000 41 H 8.260564 8.870277 10.178160 7.461159 5.546002 42 H 11.070020 12.230289 13.939936 11.681343 9.573541 43 H 9.652068 11.092706 13.090084 11.586803 9.265048 44 H 5.958052 7.006973 8.971780 8.262592 6.071588 45 H 4.827699 5.469906 7.274710 6.601252 4.537764 46 H 5.805245 6.863080 8.440599 6.354952 4.010057 47 H 5.388752 6.970717 8.869182 7.527277 5.132140 48 H 6.710783 8.106396 9.919723 8.072599 5.681672 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479966 5.961037 4.502696 0.000000 45 H 4.552117 7.167961 6.064813 1.778415 0.000000 46 H 3.525008 6.483668 6.129867 4.755634 4.375153 47 H 4.897467 6.913624 6.022620 4.918732 4.847410 48 H 3.518084 5.187043 4.626097 4.443802 4.750878 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361366 0.0722604 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9198063534 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000007 0.000014 -0.000016 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1664. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3587 3342. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2408. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3090 1477. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000038 -0.000003396 -0.000001506 2 9 -0.000001042 -0.000001442 -0.000000321 3 9 0.000001302 0.000003443 0.000001153 4 8 0.000000549 0.000001019 0.000000295 5 7 -0.000002238 0.000000731 0.000001169 6 7 -0.000002392 0.000001633 0.000001373 7 7 -0.000003208 0.000002449 0.000002134 8 7 0.000000725 -0.000001037 -0.000000701 9 7 0.000001259 0.000001231 0.000000162 10 6 -0.000003001 0.000002558 0.000002084 11 6 -0.000002726 0.000001459 0.000001515 12 6 -0.000001544 -0.000000200 0.000000394 13 6 -0.000000014 -0.000000012 0.000000005 14 6 0.000000557 -0.000001263 -0.000000759 15 6 0.000002157 -0.000000895 -0.000001087 16 6 0.000000407 -0.000001718 -0.000000950 17 6 0.000000057 -0.000003022 -0.000001398 18 6 0.000000431 -0.000001794 -0.000000955 19 6 0.000001016 0.000000691 0.000000001 20 6 0.000000584 -0.000001133 -0.000000710 21 6 0.000000042 -0.000001774 -0.000000761 22 6 0.000000148 -0.000001147 -0.000000575 23 6 0.000000997 0.000000057 -0.000000313 24 6 0.000001472 0.000000728 -0.000000112 25 6 0.000001298 0.000000122 -0.000000368 26 6 0.000000054 0.000000555 0.000000220 27 6 0.000000658 0.000001772 0.000000588 28 6 0.000000880 0.000002186 0.000000700 29 6 0.000000205 0.000001504 0.000000612 30 6 -0.000000354 0.000000250 0.000000219 31 6 -0.000000413 -0.000000208 0.000000028 32 1 -0.000003207 0.000003308 0.000002472 33 1 -0.000002889 0.000001005 0.000001304 34 1 0.000000560 0.000000639 0.000000135 35 1 0.000000195 -0.000001964 -0.000000940 36 1 -0.000000092 -0.000003842 -0.000001712 37 1 -0.000000491 -0.000002760 -0.000001066 38 1 -0.000000196 -0.000001674 -0.000000672 39 1 0.000001978 0.000001708 0.000000142 40 1 0.000001689 0.000000608 -0.000000254 41 1 0.000001087 0.000002370 0.000000746 42 1 0.000000359 0.000001883 0.000000728 43 1 -0.000000739 -0.000000383 0.000000065 44 1 -0.000002095 -0.000001005 0.000000212 45 1 -0.000001703 -0.000000693 0.000000239 46 1 0.000002639 -0.000000185 -0.000000892 47 1 0.000002680 -0.000001767 -0.000001638 48 1 0.000002319 -0.000000597 -0.000001003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003842 RMS 0.000001444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000042 Search for a local minimum. Step number 110 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 110 DE= -1.59D-11 DEPred=-2.90D-11 R= 5.49D-01 Trust test= 5.49D-01 RLast= 9.51D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00185 0.00227 0.00304 0.00345 0.00699 Eigenvalues --- 0.00875 0.01010 0.01310 0.01501 0.01647 Eigenvalues --- 0.01752 0.01838 0.01934 0.02101 0.02107 Eigenvalues --- 0.02152 0.02162 0.02194 0.02200 0.02206 Eigenvalues --- 0.02211 0.02216 0.02228 0.02234 0.02243 Eigenvalues --- 0.02268 0.02274 0.02289 0.02332 0.02460 Eigenvalues --- 0.02490 0.02816 0.03103 0.03660 0.04574 Eigenvalues --- 0.04857 0.05171 0.05390 0.05567 0.05604 Eigenvalues --- 0.05667 0.06041 0.06694 0.06912 0.07513 Eigenvalues --- 0.07941 0.08238 0.08780 0.09540 0.12697 Eigenvalues --- 0.15079 0.15597 0.15950 0.15982 0.15988 Eigenvalues --- 0.16001 0.16005 0.16005 0.16010 0.16014 Eigenvalues --- 0.16037 0.16087 0.16263 0.17185 0.17735 Eigenvalues --- 0.18940 0.20025 0.21988 0.22055 0.22106 Eigenvalues --- 0.22864 0.22978 0.23404 0.23733 0.24219 Eigenvalues --- 0.24546 0.24665 0.24951 0.24980 0.25002 Eigenvalues --- 0.25159 0.25795 0.25920 0.26484 0.27910 Eigenvalues --- 0.29348 0.29584 0.29806 0.31084 0.31676 Eigenvalues --- 0.33303 0.34329 0.34475 0.34629 0.34666 Eigenvalues --- 0.34760 0.34980 0.34996 0.35447 0.35491 Eigenvalues --- 0.35497 0.35544 0.35570 0.35596 0.35678 Eigenvalues --- 0.35724 0.35858 0.36107 0.36429 0.38207 Eigenvalues --- 0.38745 0.39777 0.40503 0.42581 0.42660 Eigenvalues --- 0.43295 0.43951 0.45839 0.46142 0.46755 Eigenvalues --- 0.46998 0.47166 0.47377 0.47591 0.47801 Eigenvalues --- 0.48076 0.49460 0.50681 0.52471 0.52670 Eigenvalues --- 0.53487 0.54101 0.54440 0.56700 0.60127 Eigenvalues --- 0.65068 0.68603 1.30924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-3.81776679D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.59336 0.40664 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001600 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 -0.00000 0.00000 3.27811 R2 3.24509 -0.00000 -0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 0.00000 -0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 -0.00000 -0.00000 0.00000 -0.00000 2.53827 R5 2.65472 0.00000 -0.00000 0.00000 0.00000 2.65472 R6 1.84069 0.00000 0.00000 -0.00000 0.00000 1.84069 R7 2.54744 -0.00000 -0.00000 0.00000 -0.00000 2.54744 R8 2.54279 0.00000 0.00000 -0.00000 0.00000 2.54279 R9 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 -0.00000 -0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 -0.00000 0.00000 -0.00000 0.00000 2.56916 R12 2.49454 0.00000 -0.00000 0.00000 0.00000 2.49454 R13 2.45928 0.00000 -0.00000 -0.00000 -0.00000 2.45928 R14 2.61010 0.00000 0.00000 -0.00000 0.00000 2.61010 R15 2.18792 0.00000 0.00000 -0.00000 0.00000 2.18792 R16 2.04213 -0.00000 -0.00000 0.00000 -0.00000 2.04213 R17 2.04379 0.00000 0.00000 0.00000 0.00000 2.04379 R18 2.92940 0.00000 0.00000 -0.00000 0.00000 2.92940 R19 2.06227 0.00000 -0.00000 0.00000 -0.00000 2.06227 R20 2.06263 0.00000 -0.00000 0.00000 -0.00000 2.06263 R21 2.94808 0.00000 0.00000 -0.00000 0.00000 2.94809 R22 2.87996 0.00000 -0.00000 0.00000 -0.00000 2.87996 R23 2.89993 -0.00000 0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 -0.00000 0.00000 -0.00000 -0.00000 2.84705 R25 2.06562 -0.00000 -0.00000 0.00000 -0.00000 2.06562 R26 2.06343 0.00000 0.00000 -0.00000 0.00000 2.06343 R27 2.06373 -0.00000 0.00000 -0.00000 0.00000 2.06373 R28 2.06416 0.00000 -0.00000 0.00000 -0.00000 2.06416 R29 2.58320 0.00000 -0.00000 0.00000 0.00000 2.58320 R30 2.04057 -0.00000 -0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 0.00000 0.00000 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-0.00022 0.00000 -0.00000 0.00000 0.00000 -0.00022 D98 -3.13421 -0.00000 0.00000 0.00000 0.00000 -3.13421 D99 3.13807 0.00000 0.00000 0.00000 0.00000 3.13807 D100 0.00408 -0.00000 0.00000 -0.00000 0.00000 0.00408 D101 -3.11013 -0.00000 0.00000 0.00000 0.00000 -3.11013 D102 0.02546 -0.00000 0.00000 -0.00000 0.00000 0.02546 D103 0.00023 0.00000 -0.00000 0.00000 0.00000 0.00023 D104 3.13583 0.00000 0.00000 -0.00000 0.00000 3.13583 D105 -0.02050 -0.00000 -0.00000 -0.00000 -0.00000 -0.02050 D106 3.10838 0.00000 0.00000 -0.00000 -0.00000 3.10838 D107 -3.13041 -0.00000 -0.00000 -0.00000 -0.00000 -3.13041 D108 -0.00154 -0.00000 0.00000 -0.00000 -0.00000 -0.00154 D109 3.14065 0.00000 -0.00000 0.00000 0.00000 3.14065 D110 0.00121 0.00000 -0.00000 0.00000 -0.00000 0.00121 D111 0.00507 -0.00000 -0.00000 0.00000 -0.00000 0.00507 D112 -3.13437 -0.00000 -0.00000 0.00000 -0.00000 -3.13437 D113 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D114 -0.00006 -0.00000 -0.00000 0.00000 -0.00000 -0.00006 D115 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D116 3.13938 -0.00000 0.00000 -0.00000 0.00000 3.13938 D117 0.00006 -0.00000 -0.00000 0.00000 -0.00000 0.00006 D118 3.14050 0.00000 -0.00000 0.00000 0.00000 3.14050 D119 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D120 -0.00021 -0.00000 -0.00000 0.00000 0.00000 -0.00021 D121 3.13044 0.00000 0.00000 0.00000 0.00000 3.13044 D122 0.00140 0.00000 -0.00000 0.00000 0.00000 0.00140 D123 -0.01003 0.00000 0.00000 -0.00000 0.00000 -0.01003 D124 -3.13907 0.00000 0.00000 0.00000 0.00000 -3.13907 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 0.000016 0.000004 NO Predicted change in Energy=-1.334831D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963055 7.943647 6.660938 2 9 0 -2.017627 10.800379 2.891131 3 9 0 2.343924 9.541026 -0.062677 4 8 0 1.107466 8.410671 4.434442 5 7 0 1.136152 11.165375 5.059629 6 7 0 2.178851 10.894589 5.869990 7 7 0 2.712419 12.542377 4.419271 8 7 0 -0.481841 7.355699 6.489845 9 7 0 3.710799 4.230027 12.044747 10 6 0 3.096930 11.744518 5.450736 11 6 0 1.473349 12.143686 4.199506 12 6 0 -0.086395 10.390977 5.135926 13 6 0 -0.045356 9.171868 4.179309 14 6 0 -1.329326 8.305118 4.363566 15 6 0 -1.300543 7.076322 3.444784 16 6 0 -1.461617 7.858345 5.796297 17 6 0 -2.194846 7.254267 8.033337 18 6 0 -0.875560 7.013304 7.768703 19 6 0 2.937364 4.702983 11.324601 20 6 0 0.107871 6.426484 8.697200 21 6 0 -0.142400 6.376777 10.074661 22 6 0 0.779882 5.809654 10.939791 23 6 0 1.975704 5.289844 10.430400 24 6 0 2.242082 5.342133 9.058068 25 6 0 1.310295 5.908333 8.200771 26 6 0 0.057527 9.665801 2.741239 27 6 0 1.171730 9.358327 1.961514 28 6 0 1.260266 9.850198 0.668262 29 6 0 0.278754 10.647974 0.102635 30 6 0 -0.837668 10.960975 0.871637 31 6 0 -0.925919 10.468053 2.162613 32 1 0 4.074878 11.795169 5.907740 33 1 0 0.791960 12.527165 3.452277 34 1 0 0.984171 7.984364 5.301528 35 1 0 -2.195670 8.924080 4.116272 36 1 0 -2.751499 7.048866 8.935539 37 1 0 -1.056092 6.799203 10.478824 38 1 0 0.585232 5.774244 12.005616 39 1 0 3.171152 4.938458 8.671764 40 1 0 1.505877 5.946618 7.135445 41 1 0 1.964087 8.743464 2.368310 42 1 0 0.391091 11.011745 -0.911546 43 1 0 -1.638645 11.581005 0.486650 44 1 0 -0.933314 11.037685 4.900445 45 1 0 -0.173307 10.049983 6.169142 46 1 0 -0.411219 6.478189 3.653658 47 1 0 -2.187155 6.460174 3.608854 48 1 0 -1.280120 7.382863 2.396574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823505 0.000000 3 F 8.713361 5.416095 0.000000 4 O 4.663104 4.225958 4.799022 0.000000 5 N 5.454101 3.844727 5.507744 2.824903 0.000000 6 N 5.981041 5.147125 6.087357 3.062435 1.348047 7 N 7.640969 5.267173 5.406640 4.432505 2.188793 8 N 2.555657 5.212984 7.462985 2.804201 4.379160 9 N 9.344341 12.640138 13.291530 9.064870 10.174464 10 C 7.254973 5.796695 5.984991 4.013147 2.081592 11 C 6.586399 3.962730 5.069314 3.758253 1.345587 12 C 4.073114 2.989376 5.801236 2.416401 1.449184 13 C 4.022434 2.863792 4.882559 1.404818 2.478910 14 C 2.842121 2.977945 5.883185 2.440107 3.839812 15 C 3.722882 3.832668 5.626650 2.925478 5.026486 16 C 1.734704 4.171895 7.186177 2.959713 4.269371 17 C 1.717227 6.248888 9.559034 5.019420 5.935928 18 C 2.539747 6.279886 8.836570 4.123387 5.350304 19 C 8.189420 11.526213 12.386644 8.035531 9.179147 20 C 3.984813 7.573582 9.562204 4.807004 6.061878 21 C 4.697305 8.642212 10.906874 6.124619 7.050950 22 C 6.072239 9.874935 11.722785 7.013713 7.961594 23 C 6.755950 10.156440 11.327525 6.815050 8.004492 24 C 6.293454 9.271931 10.041368 5.664027 7.149877 25 C 4.977460 7.949809 9.085672 4.526375 6.126466 26 C 5.239635 2.369810 3.620101 2.354710 2.964303 27 C 6.417348 3.621561 2.346225 2.649067 3.586782 28 C 7.575193 4.072907 1.343195 4.034811 4.585761 29 C 7.799619 3.615565 2.348954 4.945386 5.057137 30 C 6.865679 2.344451 3.607177 4.793869 4.634331 31 C 5.545942 1.353885 4.062410 3.678136 3.623685 32 H 8.058166 6.870819 6.612355 4.736134 3.122827 33 H 6.738270 3.345213 4.866264 4.243785 2.134601 34 H 4.174955 4.769774 5.748636 0.974052 3.193813 35 H 2.832923 2.247925 6.200980 3.357905 4.124846 36 H 2.453405 7.151733 10.636827 6.083256 6.861643 37 H 4.418428 8.631746 11.410563 6.619091 7.296373 38 H 6.772166 10.728967 12.764221 8.034061 8.809910 39 H 7.120610 9.731458 9.907492 5.854055 7.480858 40 H 4.917788 7.347672 8.089194 3.677731 5.628600 41 H 6.583548 4.512016 2.586519 2.261295 3.714072 42 H 8.832103 4.506323 2.587885 5.988185 6.019439 43 H 7.287405 2.556273 4.508229 5.759966 5.365108 44 H 4.097836 2.295515 6.132932 3.359039 2.079503 45 H 3.530044 3.835358 6.740257 2.708672 2.046900 46 H 4.207513 4.673684 5.548237 2.578860 5.132331 47 H 3.481082 4.402414 6.595640 3.916703 5.940373 48 H 4.618610 3.530995 4.882549 3.303009 5.218969 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470709 6.433677 0.000000 9 N 9.213624 11.324301 7.629220 0.000000 10 C 1.319479 1.359539 5.757524 10.016256 0.000000 11 C 2.201929 1.320056 5.656256 11.365737 2.088283 12 C 2.433889 3.602149 3.346996 10.005388 3.473433 13 C 3.282265 4.361564 2.971122 10.019761 4.255469 14 C 4.613239 5.856038 2.478042 10.050362 5.709918 15 C 5.706747 6.850639 3.165552 10.352502 6.719648 16 C 4.741014 6.423312 1.301393 8.886040 6.000176 17 C 6.087794 8.068880 2.308038 7.753327 7.405071 18 C 5.291399 7.393439 1.381205 6.860457 6.598335 19 C 8.286381 10.449415 6.488662 1.157800 9.171203 20 C 5.678559 7.904966 2.466499 5.386240 6.910534 21 C 6.593791 8.840138 3.731543 4.830830 7.790159 22 C 7.315502 9.569820 4.876907 3.508051 8.409581 23 C 7.228539 9.448580 5.082840 2.596128 8.229035 24 C 6.402938 8.578063 4.250880 3.509153 7.398253 25 C 5.572224 7.763777 2.869476 4.832730 6.694462 26 C 3.974798 4.258984 4.436162 11.377579 4.571697 27 C 4.318631 4.307258 5.220210 11.593874 4.644887 28 C 5.384470 4.840109 6.568735 12.923461 5.462036 29 C 6.077300 5.305171 7.225928 13.985100 6.143835 30 C 5.838435 5.262097 6.684975 13.814217 6.087951 31 C 4.854500 4.757398 5.348727 12.572537 5.350180 32 H 2.099379 2.151779 6.388382 9.748168 1.080648 33 H 3.230186 2.150226 6.131349 12.296042 3.149486 34 H 3.196845 4.953857 1.989098 8.185386 4.315642 35 H 5.108312 6.105180 3.321276 10.944461 6.143881 36 H 6.963873 8.968263 3.350659 7.705474 8.270256 37 H 6.962643 9.159908 4.068342 5.637023 8.184461 38 H 8.148831 10.386778 5.836383 3.486446 9.215164 39 H 6.656583 8.724317 4.893688 3.488568 7.530138 40 H 5.151377 7.234459 2.520582 5.648859 6.243824 41 H 4.115243 4.381574 4.989540 10.819221 4.448708 42 H 7.014202 6.012405 8.301160 14.995922 6.952492 43 H 6.635118 5.943190 7.431672 14.705204 6.862547 44 H 3.262831 3.973286 4.035721 10.906560 4.128596 45 H 2.517041 4.195413 2.730789 9.136788 3.752600 46 H 5.578994 6.864231 2.969675 9.615386 6.578056 47 H 6.621085 7.852121 3.465569 10.532032 7.696647 48 H 6.030035 6.830247 4.170474 11.310919 6.892787 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337450 1.550170 0.000000 14 C 4.755682 2.547985 1.560059 0.000000 15 C 5.825998 3.914211 2.550752 1.534577 0.000000 16 C 5.433959 2.956611 2.519085 1.506594 2.483368 17 C 7.215284 4.762300 4.811552 3.914158 4.678275 18 C 6.676627 4.354649 4.269940 3.670101 4.345210 19 C 10.405497 8.932866 8.939953 8.923902 9.256571 20 C 7.401363 5.332693 5.288852 4.937123 5.476658 21 C 8.389596 6.364593 6.525115 6.143606 6.766529 22 C 9.275360 7.444717 7.595369 7.343218 7.880847 23 C 9.276398 7.635789 7.630920 7.538009 7.919857 24 C 8.393908 6.804104 6.610714 6.600954 6.860508 25 C 7.410556 5.606971 5.353561 5.237970 5.549783 26 C 3.204842 2.506216 1.524008 2.531158 3.007446 27 C 3.585779 3.567371 2.536667 3.624139 3.676924 28 C 4.216062 4.697442 3.806866 4.769542 4.686278 29 C 4.522009 5.053059 4.347782 5.121565 5.140121 30 C 4.220701 4.367318 3.843092 4.414621 4.682507 31 C 3.565552 3.090522 2.553928 3.112108 3.645291 32 H 3.131690 4.459109 5.181266 6.615917 7.564973 33 H 1.081526 2.858230 3.533793 4.812067 5.838691 34 H 4.330555 2.639190 1.931183 2.516928 3.080902 35 H 4.882057 2.764149 2.165461 1.093078 2.160176 36 H 8.138583 5.719226 5.869589 4.950120 5.679297 37 H 8.625045 6.510585 6.806983 6.303873 7.043739 38 H 10.114043 8.304092 8.555266 8.274768 8.862245 39 H 8.648637 7.269369 6.960592 7.081615 7.203321 40 H 6.857437 5.126962 4.641908 4.613482 4.772127 41 H 3.893021 3.818177 2.738816 3.875534 3.820467 42 H 5.345598 6.097971 5.430693 6.173529 6.109565 43 H 4.877132 5.043948 4.688095 5.085036 5.399726 44 H 2.739813 1.091309 2.188556 2.812826 4.236296 45 H 3.312783 1.091497 2.178737 2.764244 4.187535 46 H 5.995615 4.196729 2.768767 2.164384 1.091919 47 H 6.786049 4.711300 3.502286 2.170087 1.092080 48 H 5.787711 4.240021 2.811286 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737537 6.609163 5.702665 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715906 3.024818 2.502026 3.721409 1.400894 22 C 5.973022 4.402657 3.774264 2.455102 2.421011 23 C 6.315638 5.195995 4.264347 1.438329 2.790114 24 C 5.539663 4.938893 3.764966 2.455422 2.420930 25 C 4.155423 3.758402 2.487088 3.722705 1.400266 26 C 3.861098 6.236584 5.760363 10.324589 6.780057 27 C 4.887742 7.254511 6.588927 10.604578 7.422732 28 C 6.137823 8.539378 7.938890 11.952574 8.804185 29 C 6.574855 8.973961 8.562235 12.974731 9.576885 30 C 5.853880 8.177504 7.947016 12.754520 9.093684 31 C 4.505686 6.812047 6.585291 11.493607 7.752665 32 H 6.794394 8.027913 7.129954 8.996412 7.234708 33 H 5.689545 7.596747 7.198250 11.304603 8.074373 34 H 2.498512 4.254641 3.238597 7.131608 3.837379 35 H 2.120639 4.258130 4.328279 9.804371 5.703436 36 H 3.489110 1.079825 2.209507 6.601056 2.936011 37 H 4.817913 2.735736 2.724553 4.588809 2.160536 38 H 6.862121 5.069349 4.649797 2.672808 3.405717 39 H 6.185192 5.879157 4.636419 2.673509 3.405666 40 H 3.775452 4.026351 2.685158 4.598349 2.150295 41 H 4.926458 7.183798 6.342026 9.873596 6.990621 42 H 7.640132 10.040748 9.640469 14.000259 10.650484 43 H 6.487056 8.716794 8.629860 13.627480 9.850509 44 H 3.345125 5.071561 4.942255 9.817351 6.063216 45 H 2.569443 3.921463 3.503309 8.052667 4.427175 46 H 2.756641 4.792202 4.175590 8.556152 5.070448 47 H 2.695588 4.495185 4.396655 9.427680 5.582073 48 H 3.437607 5.711948 5.400001 10.231256 6.522198 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428474 1.398923 0.000000 25 C 2.416862 2.791649 2.407601 1.387000 0.000000 26 C 8.039697 9.088891 9.052713 7.960447 6.744960 27 C 8.742981 9.662095 9.429791 8.224144 7.130918 28 C 10.124844 11.048126 10.798519 9.574730 8.501735 29 C 10.856417 11.878739 11.758059 10.592752 9.439708 30 C 10.305043 11.424549 11.465023 10.395860 9.157464 31 C 8.941640 10.082128 10.177896 9.157434 7.889934 32 H 8.031664 8.485572 8.196355 7.411166 6.896068 33 H 9.086047 10.059223 10.122957 9.227808 8.162463 34 H 5.161036 6.046579 5.877832 4.761861 3.580765 35 H 6.797578 8.069323 8.395013 7.546214 6.170061 36 H 2.925184 4.245389 5.260725 5.278618 4.282391 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875633 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332247 9.136732 8.770686 7.509940 6.517900 42 H 11.935840 12.948633 12.801987 11.617395 10.484468 43 H 11.011480 12.183018 12.309362 11.289499 10.019138 44 H 7.008717 8.169520 8.490022 7.733582 6.498938 45 H 5.361574 6.453531 6.740586 6.028587 4.845809 46 H 6.427428 7.413056 7.282431 6.126849 4.895364 47 H 6.781934 7.935309 8.076668 7.110703 5.798482 48 H 7.826853 8.927775 8.917594 7.806792 6.524814 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540763 5.471669 6.257562 7.030353 7.084583 33 H 3.038482 3.522519 3.890528 3.874899 3.430502 34 H 3.200153 3.616440 5.002471 5.883955 5.639437 35 H 2.741853 4.021310 4.968899 5.020346 4.064575 36 H 7.287546 8.328407 9.606747 10.007808 9.164817 37 H 8.326329 9.168253 10.531914 11.147204 10.472158 38 H 10.062374 10.680524 12.066675 12.865773 12.364963 39 H 8.198388 8.280119 9.582938 10.695537 10.638765 40 H 5.936252 6.206527 7.557957 8.548041 8.358904 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166664 1.083613 44 H 2.743356 3.986072 4.912565 4.963866 4.030673 45 H 3.457080 4.471202 5.688121 6.112648 5.416165 46 H 3.348597 3.696521 4.803842 5.520230 5.293097 47 H 4.008415 4.732349 5.658980 5.992659 5.437894 48 H 2.668314 3.178570 3.940605 4.284064 3.914599 31 32 33 34 35 31 C 0.000000 32 H 6.387111 0.000000 33 H 2.975615 4.164453 0.000000 34 H 4.435081 4.943905 4.908535 0.000000 35 H 2.795157 7.125467 4.727477 3.521262 0.000000 36 H 7.803595 8.848412 8.522559 5.294944 5.201029 37 H 9.090477 8.495960 9.251875 5.689612 6.804102 38 H 11.009092 9.252743 10.899737 7.070260 8.938491 39 H 9.472669 7.447887 9.512732 5.041718 8.089528 40 H 7.147452 6.504812 7.574893 2.790670 5.628688 41 H 3.371744 5.127953 4.106734 3.184373 4.515703 42 H 3.388299 7.790166 4.636825 6.936790 6.027323 43 H 2.134360 7.878987 3.949431 6.557289 4.532514 44 H 2.796472 5.164341 2.700428 3.627725 2.583756 45 H 4.097985 4.600118 3.801253 2.521764 3.093846 46 H 4.290355 7.312744 6.170762 2.632708 3.062786 47 H 4.443582 8.541669 6.760771 3.904563 2.515627 48 H 3.114257 7.776422 5.645518 3.731967 2.484139 36 37 38 39 40 36 H 0.000000 37 H 2.306180 0.000000 38 H 4.709969 2.464869 0.000000 39 H 6.292948 4.959580 4.301173 0.000000 40 H 4.751898 4.297531 4.959421 2.479880 0.000000 41 H 8.260564 8.870292 10.178171 7.461140 5.545979 42 H 11.070021 12.230305 13.939948 11.681326 9.573522 43 H 9.652070 11.092724 13.090098 11.586788 9.265032 44 H 5.958059 7.007005 8.971803 8.262570 6.071561 45 H 4.827705 5.469940 7.274734 6.601228 4.537732 46 H 5.805243 6.863075 8.440595 6.354962 4.010071 47 H 5.388748 6.970705 8.869173 7.527292 5.132160 48 H 6.710780 8.106394 9.919722 8.072605 5.681679 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479966 5.961036 4.502696 0.000000 45 H 4.552117 7.167961 6.064813 1.778415 0.000000 46 H 3.525007 6.483665 6.129865 4.755635 4.375154 47 H 4.897466 6.913622 6.022618 4.918733 4.847410 48 H 3.518084 5.187040 4.626094 4.443802 4.750878 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775862 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361365 0.0722605 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9198542129 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000017 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1112. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2022 1023. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2388. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 1278 224. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000126 -0.000003396 -0.000001564 2 9 -0.000001043 -0.000001419 -0.000000299 3 9 0.000001326 0.000003446 0.000001133 4 8 0.000000500 0.000000977 0.000000345 5 7 -0.000002407 0.000000881 0.000001057 6 7 -0.000002250 0.000001504 0.000001468 7 7 -0.000003404 0.000002494 0.000002228 8 7 0.000000710 -0.000001069 -0.000000701 9 7 0.000001243 0.000001179 0.000000197 10 6 -0.000002872 0.000002559 0.000001996 11 6 -0.000002742 0.000001428 0.000001481 12 6 -0.000001516 -0.000000336 0.000000331 13 6 -0.000000068 0.000000039 0.000000097 14 6 0.000000730 -0.000001166 -0.000000707 15 6 0.000002130 -0.000000927 -0.000001068 16 6 0.000000284 -0.000001741 -0.000000954 17 6 0.000000055 -0.000003051 -0.000001371 18 6 0.000000419 -0.000001760 -0.000000954 19 6 0.000000880 0.000000864 -0.000000234 20 6 0.000000561 -0.000001124 -0.000000661 21 6 0.000000080 -0.000001730 -0.000000769 22 6 0.000000400 -0.000001202 -0.000000641 23 6 0.000000984 0.000000019 -0.000000127 24 6 0.000001354 0.000000694 -0.000000027 25 6 0.000001361 0.000000010 -0.000000357 26 6 0.000000101 0.000000537 0.000000162 27 6 0.000000689 0.000001760 0.000000580 28 6 0.000000771 0.000002219 0.000000744 29 6 0.000000275 0.000001498 0.000000576 30 6 -0.000000324 0.000000233 0.000000212 31 6 -0.000000424 -0.000000231 0.000000014 32 1 -0.000003196 0.000003296 0.000002492 33 1 -0.000002830 0.000001011 0.000001363 34 1 0.000000570 0.000000660 0.000000068 35 1 0.000000192 -0.000001953 -0.000000953 36 1 -0.000000066 -0.000003853 -0.000001677 37 1 -0.000000492 -0.000002660 -0.000001072 38 1 -0.000000173 -0.000001605 -0.000000706 39 1 0.000001932 0.000001659 0.000000135 40 1 0.000001643 0.000000572 -0.000000281 41 1 0.000001060 0.000002400 0.000000745 42 1 0.000000359 0.000001880 0.000000743 43 1 -0.000000766 -0.000000381 0.000000073 44 1 -0.000002088 -0.000001007 0.000000183 45 1 -0.000001719 -0.000000656 0.000000246 46 1 0.000002639 -0.000000162 -0.000000899 47 1 0.000002677 -0.000001779 -0.000001638 48 1 0.000002329 -0.000000611 -0.000001008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003853 RMS 0.000001441 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 0.000000064 Search for a local minimum. Step number 111 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 111 DE= 3.18D-12 DEPred=-1.33D-11 R=-2.38D-01 Trust test=-2.38D-01 RLast= 5.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00194 0.00275 0.00339 0.00468 0.00703 Eigenvalues --- 0.00843 0.01016 0.01317 0.01438 0.01648 Eigenvalues --- 0.01752 0.01833 0.01931 0.02101 0.02111 Eigenvalues --- 0.02152 0.02162 0.02195 0.02200 0.02204 Eigenvalues --- 0.02212 0.02217 0.02226 0.02234 0.02243 Eigenvalues --- 0.02268 0.02273 0.02285 0.02333 0.02466 Eigenvalues --- 0.02491 0.02808 0.03132 0.03614 0.04569 Eigenvalues --- 0.04836 0.05169 0.05373 0.05552 0.05630 Eigenvalues --- 0.05669 0.06006 0.06688 0.06868 0.07308 Eigenvalues --- 0.07962 0.08238 0.08700 0.09479 0.12637 Eigenvalues --- 0.14830 0.15532 0.15945 0.15973 0.15987 Eigenvalues --- 0.16001 0.16004 0.16005 0.16010 0.16013 Eigenvalues --- 0.16024 0.16095 0.16231 0.17192 0.17671 Eigenvalues --- 0.18970 0.19675 0.21894 0.22034 0.22100 Eigenvalues --- 0.22900 0.22968 0.23483 0.23740 0.24193 Eigenvalues --- 0.24566 0.24647 0.24933 0.24975 0.24999 Eigenvalues --- 0.25167 0.25747 0.25912 0.26258 0.27759 Eigenvalues --- 0.29333 0.29549 0.29946 0.31058 0.31536 Eigenvalues --- 0.33295 0.34331 0.34450 0.34617 0.34648 Eigenvalues --- 0.34750 0.34964 0.35004 0.35441 0.35490 Eigenvalues --- 0.35495 0.35542 0.35567 0.35593 0.35680 Eigenvalues --- 0.35716 0.35847 0.36105 0.36426 0.37993 Eigenvalues --- 0.38719 0.39749 0.40394 0.42508 0.42584 Eigenvalues --- 0.43232 0.43783 0.45838 0.46012 0.46727 Eigenvalues --- 0.46947 0.46980 0.47332 0.47508 0.47813 Eigenvalues --- 0.48055 0.49258 0.50606 0.52251 0.52674 Eigenvalues --- 0.53452 0.54103 0.54437 0.56598 0.60081 Eigenvalues --- 0.65043 0.68238 1.30756 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-1.07106025D-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= 1.94368373D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004323 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 -0.00000 0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 0.00000 0.00000 0.00000 0.00000 3.24509 R3 2.55847 0.00000 0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 -0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 -0.00000 0.00000 0.00000 0.00000 2.65472 R6 1.84069 -0.00000 0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 0.00000 0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 0.00000 0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 -0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R11 2.56916 -0.00000 0.00000 0.00000 0.00000 2.56916 R12 2.49454 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 0.00000 0.00000 0.00000 0.00000 2.45928 R14 2.61010 0.00000 0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 R17 2.04379 -0.00000 0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 -0.00000 0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.94809 -0.00000 0.00000 0.00000 0.00000 2.94809 R22 2.87996 0.00000 0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 0.00000 0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 -0.00000 0.00000 -0.00000 -0.00000 2.84705 R25 2.06562 -0.00000 0.00000 -0.00000 -0.00000 2.06562 R26 2.06343 0.00000 0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 -0.00000 0.00000 0.00000 0.00000 2.06373 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58320 0.00000 0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R31 2.78605 0.00000 0.00000 0.00000 0.00000 2.78605 R32 2.71805 -0.00000 0.00000 -0.00000 -0.00000 2.71805 R33 2.64731 -0.00000 0.00000 -0.00000 -0.00000 2.64731 R34 2.64612 0.00000 0.00000 -0.00000 -0.00000 2.64612 R35 2.61895 -0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R37 2.64540 -0.00000 0.00000 -0.00000 -0.00000 2.64540 R38 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 R39 2.64358 -0.00000 0.00000 0.00000 0.00000 2.64358 R40 2.62105 -0.00000 0.00000 -0.00000 -0.00000 2.62105 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63477 -0.00000 0.00000 0.00000 0.00000 2.63477 R44 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R45 2.62003 0.00000 0.00000 -0.00000 -0.00000 2.62003 R46 2.04525 -0.00000 0.00000 0.00000 0.00000 2.04525 R47 2.61831 -0.00000 0.00000 0.00000 0.00000 2.61831 R48 2.62919 0.00000 0.00000 -0.00000 -0.00000 2.62919 R49 2.04712 -0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61669 -0.00000 0.00000 0.00000 0.00000 2.61670 R51 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 A1 1.56220 0.00000 0.00000 0.00000 0.00000 1.56220 A2 1.87019 0.00000 0.00000 0.00000 0.00000 1.87019 A3 1.91396 -0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11010 0.00000 0.00000 0.00000 0.00000 2.11010 A5 2.25696 -0.00000 0.00000 -0.00000 -0.00000 2.25696 A6 1.79034 -0.00000 0.00000 -0.00000 -0.00000 1.79034 A7 1.78701 0.00000 0.00000 -0.00000 -0.00000 1.78701 A8 1.95474 -0.00000 0.00000 -0.00000 -0.00000 1.95473 A9 2.00678 -0.00000 0.00000 0.00000 0.00000 2.00678 A10 2.12408 -0.00000 0.00000 0.00000 0.00000 2.12408 A11 2.15231 0.00000 0.00000 -0.00000 -0.00000 2.15231 A12 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.14307 0.00000 0.00000 -0.00000 -0.00000 2.14307 A14 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94488 0.00000 0.00000 -0.00000 -0.00000 1.94488 A16 1.90357 -0.00000 0.00000 -0.00000 -0.00000 1.90357 A17 1.85871 -0.00000 0.00000 0.00000 0.00000 1.85871 A18 1.93203 -0.00000 0.00000 -0.00000 -0.00000 1.93203 A19 1.91832 -0.00000 0.00000 0.00000 0.00000 1.91832 A20 1.90455 0.00000 0.00000 -0.00000 -0.00000 1.90455 A21 1.91323 0.00000 0.00000 0.00000 0.00000 1.91323 A22 1.93146 0.00000 0.00000 -0.00000 -0.00000 1.93146 A23 1.86668 -0.00000 0.00000 0.00000 0.00000 1.86668 A24 1.92012 -0.00000 0.00000 0.00000 0.00000 1.92012 A25 1.90626 0.00000 0.00000 -0.00000 -0.00000 1.90626 A26 1.92525 0.00000 0.00000 0.00000 0.00000 1.92525 A27 1.93770 0.00000 0.00000 -0.00000 -0.00000 1.93770 A28 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92766 A29 1.88702 -0.00000 0.00000 0.00000 0.00000 1.88702 A30 1.91087 0.00000 0.00000 0.00000 0.00000 1.91087 A31 1.91011 -0.00000 0.00000 -0.00000 -0.00000 1.91011 A32 1.88964 0.00000 0.00000 0.00000 0.00000 1.88964 A33 1.91705 -0.00000 0.00000 0.00000 0.00000 1.91705 A34 1.92474 0.00000 0.00000 -0.00000 -0.00000 1.92474 A35 1.92856 0.00000 0.00000 -0.00000 -0.00000 1.92856 A36 1.90015 0.00000 0.00000 0.00000 0.00000 1.90015 A37 1.89871 -0.00000 0.00000 -0.00000 -0.00000 1.89871 A38 1.89408 -0.00000 0.00000 0.00000 0.00000 1.89408 A39 1.98777 -0.00000 0.00000 0.00000 0.00000 1.98777 A40 2.13580 0.00000 0.00000 0.00000 0.00000 2.13580 A41 2.15943 -0.00000 0.00000 -0.00000 -0.00000 2.15943 A42 1.92602 -0.00000 0.00000 -0.00000 -0.00000 1.92602 A43 2.11003 0.00000 0.00000 0.00000 0.00000 2.11004 A44 2.24687 -0.00000 0.00000 -0.00000 -0.00000 2.24687 A45 1.99397 0.00000 0.00000 0.00000 0.00000 1.99397 A46 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A47 2.20435 -0.00000 0.00000 -0.00000 -0.00000 2.20435 A48 2.11087 -0.00000 0.00000 0.00000 0.00000 2.11087 A49 2.09072 0.00000 0.00000 -0.00000 -0.00000 2.09071 A50 2.08159 -0.00000 0.00000 0.00000 0.00000 2.08160 A51 2.10532 -0.00000 0.00000 -0.00000 -0.00000 2.10532 A52 2.09789 -0.00000 0.00000 -0.00000 -0.00000 2.09789 A53 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A54 2.08665 0.00000 0.00000 -0.00000 -0.00000 2.08665 A55 2.10323 -0.00000 0.00000 0.00000 0.00000 2.10323 A56 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A57 2.09026 -0.00000 0.00000 -0.00000 -0.00000 2.09026 A58 2.09188 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.12366 A78 2.07872 0.00000 0.00000 -0.00000 -0.00000 2.07872 A79 2.12408 0.00000 0.00000 -0.00000 -0.00000 2.12408 A80 2.08038 -0.00000 0.00000 0.00000 0.00000 2.08038 A81 2.07886 -0.00000 0.00000 0.00000 0.00000 2.07886 A82 2.05521 0.00000 0.00000 -0.00000 -0.00000 2.05521 A83 2.14905 0.00000 0.00000 0.00000 0.00000 2.14905 A84 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 A85 3.14239 0.00000 0.00000 -0.00000 -0.00000 3.14239 D1 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D2 3.12118 0.00000 0.00000 0.00001 0.00001 3.12119 D3 0.00725 -0.00000 0.00000 -0.00000 -0.00000 0.00725 D4 -3.11190 -0.00000 0.00000 0.00000 0.00000 -3.11190 D5 1.22209 -0.00000 0.00000 0.00000 0.00000 1.22209 D6 -0.89883 0.00000 0.00000 -0.00000 -0.00000 -0.89883 D7 -2.99642 -0.00000 0.00000 -0.00000 -0.00000 -2.99642 D8 0.00661 0.00000 0.00000 -0.00000 -0.00000 0.00661 D9 3.08373 0.00000 0.00000 0.00000 0.00000 3.08373 D10 -0.00806 -0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00021 D121 3.13044 -0.00000 0.00000 -0.00000 -0.00000 3.13044 D122 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D123 -0.01003 -0.00000 0.00000 -0.00000 -0.00000 -0.01003 D124 -3.13907 0.00000 0.00000 -0.00000 -0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000271 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-4.184843D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963044 7.943664 6.660937 2 9 0 -2.017631 10.800364 2.891130 3 9 0 2.343939 9.541056 -0.062670 4 8 0 1.107475 8.410674 4.434442 5 7 0 1.136137 11.165382 5.059630 6 7 0 2.178848 10.894594 5.869974 7 7 0 2.712379 12.542416 4.419279 8 7 0 -0.481837 7.355684 6.489838 9 7 0 3.710783 4.230001 12.044748 10 6 0 3.096912 11.744543 5.450725 11 6 0 1.473311 12.143713 4.199522 12 6 0 -0.086402 10.390970 5.135928 13 6 0 -0.045352 9.171865 4.179308 14 6 0 -1.329316 8.305103 4.363558 15 6 0 -1.300514 7.076305 3.444781 16 6 0 -1.461611 7.858336 5.796291 17 6 0 -2.194837 7.254286 8.033339 18 6 0 -0.875555 7.013305 7.768701 19 6 0 2.937351 4.702961 11.324601 20 6 0 0.107871 6.426480 8.697199 21 6 0 -0.142369 6.376842 10.074668 22 6 0 0.779910 5.809713 10.939799 23 6 0 1.975696 5.289827 10.430400 24 6 0 2.242043 5.342047 9.058059 25 6 0 1.310260 5.908254 8.200762 26 6 0 0.057532 9.665803 2.741240 27 6 0 1.171740 9.358340 1.961518 28 6 0 1.260276 9.850216 0.668268 29 6 0 0.278759 10.647985 0.102639 30 6 0 -0.837668 10.960975 0.871639 31 6 0 -0.925919 10.468049 2.162614 32 1 0 4.074865 11.795197 5.907718 33 1 0 0.791909 12.527197 3.452308 34 1 0 0.984182 7.984363 5.301526 35 1 0 -2.195664 8.924056 4.116257 36 1 0 -2.751487 7.048896 8.935545 37 1 0 -1.056031 6.799329 10.478835 38 1 0 0.585286 5.774357 12.005630 39 1 0 3.171085 4.938315 8.671749 40 1 0 1.505816 5.946487 7.135429 41 1 0 1.964101 8.743483 2.368314 42 1 0 0.391095 11.011760 -0.911540 43 1 0 -1.638649 11.580999 0.486652 44 1 0 -0.933327 11.037670 4.900449 45 1 0 -0.173309 10.049974 6.169144 46 1 0 -0.411191 6.478176 3.653668 47 1 0 -2.187126 6.460154 3.608841 48 1 0 -1.280079 7.382843 2.396570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823484 0.000000 3 F 8.713359 5.416095 0.000000 4 O 4.663100 4.225958 4.799023 0.000000 5 N 5.454075 3.844721 5.507738 2.824906 0.000000 6 N 5.981025 5.147118 6.087329 3.062425 1.348047 7 N 7.640941 5.267161 5.406642 4.432521 2.188793 8 N 2.555657 5.212983 7.462990 2.804206 4.379170 9 N 9.344339 12.640139 13.291543 9.064877 10.174487 10 C 7.254954 5.796685 5.984968 4.013149 2.081591 11 C 6.586367 3.962720 5.069329 3.758271 1.345587 12 C 4.073086 2.989376 5.801235 2.416401 1.449184 13 C 4.022423 2.863791 4.882559 1.404818 2.478910 14 C 2.842122 2.977944 5.883186 2.440107 3.839814 15 C 3.722899 3.832676 5.626655 2.925471 5.026485 16 C 1.734703 4.171888 7.186179 2.959715 4.269369 17 C 1.717227 6.248871 9.559035 5.019418 5.935907 18 C 2.539747 6.279877 8.836573 4.123388 5.350300 19 C 8.189418 11.526214 12.386655 8.035538 9.179167 20 C 3.984812 7.573577 9.562211 4.807009 6.061883 21 C 4.697307 8.642186 10.906859 6.124600 7.050907 22 C 6.072241 9.874914 11.722774 7.013699 7.961563 23 C 6.755948 10.156440 11.327535 6.815057 8.004509 24 C 6.293451 9.271950 10.041402 5.664058 7.149943 25 C 4.977457 7.949830 9.085705 4.526411 6.126534 26 C 5.239625 2.369810 3.620101 2.354710 2.964298 27 C 6.417343 3.621561 2.346225 2.649067 3.586777 28 C 7.575187 4.072907 1.343195 4.034811 4.585754 29 C 7.799610 3.615564 2.348955 4.945386 5.057129 30 C 6.865666 2.344451 3.607177 4.793869 4.634324 31 C 5.545927 1.353885 4.062410 3.678135 3.623679 32 H 8.058152 6.870808 6.612321 4.736131 3.122826 33 H 6.738231 3.345203 4.866303 4.243811 2.134600 34 H 4.174955 4.769775 5.748636 0.974051 3.193820 35 H 2.832921 2.247924 6.200976 3.357905 4.124850 36 H 2.453407 7.151714 10.636827 6.083253 6.861618 37 H 4.418432 8.631699 11.410529 6.619054 7.296287 38 H 6.772169 10.728934 12.764197 8.034036 8.809852 39 H 7.120605 9.731493 9.907546 5.854104 7.480961 40 H 4.917780 7.347712 8.089252 3.677801 5.628718 41 H 6.583547 4.512016 2.586519 2.261295 3.714069 42 H 8.832093 4.506323 2.587885 5.988185 6.019431 43 H 7.287389 2.556273 4.508229 5.759966 5.365100 44 H 4.097798 2.295516 6.132934 3.359039 2.079502 45 H 3.530018 3.835360 6.740254 2.708671 2.046900 46 H 4.207526 4.673695 5.548255 2.578857 5.132334 47 H 3.481112 4.402416 6.595642 3.916701 5.940373 48 H 4.618627 3.531009 4.882545 3.302995 5.218964 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470723 6.433695 0.000000 9 N 9.213656 11.324346 7.629218 0.000000 10 C 1.319479 1.359539 5.757541 10.016302 0.000000 11 C 2.201929 1.320056 5.656269 11.365768 2.088283 12 C 2.433889 3.602150 3.347000 10.005396 3.473434 13 C 3.282257 4.361569 2.971125 10.019766 4.255467 14 C 4.613238 5.856042 2.478040 10.050359 5.709919 15 C 5.706738 6.850645 3.165542 10.352486 6.719644 16 C 4.741016 6.423314 1.301393 8.886039 6.000179 17 C 6.087783 8.068861 2.308039 7.753325 7.405059 18 C 5.291403 7.393441 1.381204 6.860456 6.598342 19 C 8.286411 10.449456 6.488660 1.157800 9.171246 20 C 5.678573 7.904982 2.466499 5.386239 6.910553 21 C 6.593753 8.840097 3.731538 4.830830 7.790122 22 C 7.315475 9.569792 4.876903 3.508050 8.409557 23 C 7.228566 9.448615 5.082839 2.596128 8.229073 24 C 6.403019 8.578159 4.250883 3.509153 7.398352 25 C 5.572307 7.763869 2.869481 4.832729 6.694557 26 C 3.974781 4.258983 4.436165 11.377585 4.571685 27 C 4.318607 4.307262 5.220214 11.593883 4.644870 28 C 5.384445 4.840107 6.568739 12.923471 5.462015 29 C 6.077277 5.305164 7.225930 13.985109 6.143814 30 C 5.838418 5.262086 6.684976 13.814223 6.087933 31 C 4.854486 4.757389 5.348728 12.572542 5.350166 32 H 2.099379 2.151779 6.388402 9.748224 1.080648 33 H 3.230186 2.150227 6.131360 12.296069 3.149486 34 H 3.196843 4.953874 1.989105 8.185391 4.315650 35 H 5.108316 6.105181 3.321277 10.944461 6.143884 36 H 6.963859 8.968236 3.350659 7.705469 8.270239 37 H 6.962560 9.159814 4.068332 5.637024 8.184373 38 H 8.148776 10.386716 5.836377 3.486445 9.215105 39 H 6.656706 8.724464 4.893694 3.488568 7.530288 40 H 5.151515 7.234607 2.520592 5.648860 6.243978 41 H 4.115218 4.381584 4.989545 10.819232 4.448694 42 H 7.014179 6.012395 8.301162 14.995931 6.952469 43 H 6.635103 5.943175 7.431672 14.705209 6.862529 44 H 3.262834 3.973281 4.035719 10.906563 4.128595 45 H 2.517047 4.195413 2.730794 9.136792 3.752603 46 H 5.578984 6.864245 2.969658 9.615362 6.578056 47 H 6.621081 7.852126 3.465563 10.532019 7.696646 48 H 6.030017 6.830247 4.170464 11.310900 6.892774 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337459 1.550170 0.000000 14 C 4.755687 2.547986 1.560060 0.000000 15 C 5.826008 3.914212 2.550751 1.534577 0.000000 16 C 5.433958 2.956605 2.519084 1.506594 2.483369 17 C 7.215259 4.762276 4.811543 3.914158 4.678285 18 C 6.676623 4.354638 4.269936 3.670100 4.345208 19 C 10.405526 8.932872 8.939957 8.923900 9.256555 20 C 7.401370 5.332689 5.288852 4.937122 5.476652 21 C 8.389551 6.364551 6.525093 6.143599 6.766531 22 C 9.275328 7.444685 7.595352 7.343211 7.880845 23 C 9.276421 7.635793 7.630924 7.538007 7.919843 24 C 8.393985 6.804145 6.610740 6.600957 6.860484 25 C 7.410631 5.607015 5.353590 5.237974 5.549760 26 C 3.204849 2.506215 1.524007 2.531159 3.007450 27 C 3.585793 3.567369 2.536667 3.624140 3.676928 28 C 4.216073 4.697440 3.806866 4.769542 4.686284 29 C 4.522013 5.053058 4.347782 5.121565 5.140128 30 C 4.220698 4.367318 3.843091 4.414620 4.682515 31 C 3.565550 3.090522 2.553927 3.112108 3.645298 32 H 3.131690 4.459109 5.181261 6.615917 7.564966 33 H 1.081526 2.858229 3.533807 4.812073 5.838708 34 H 4.330572 2.639191 1.931184 2.516929 3.080894 35 H 4.882059 2.764155 2.165462 1.093078 2.160175 36 H 8.138551 5.719199 5.869579 4.950120 5.679310 37 H 8.624952 6.510509 6.806941 6.303860 7.043749 38 H 10.113981 8.304040 8.555237 8.274759 8.862248 39 H 8.648758 7.269436 6.960635 7.081622 7.203290 40 H 6.857566 5.127045 4.641964 4.613492 4.772091 41 H 3.893041 3.818176 2.738816 3.875535 3.820469 42 H 5.345601 6.097971 5.430693 6.173529 6.109573 43 H 4.877124 5.043948 4.688095 5.085036 5.399735 44 H 2.739806 1.091309 2.188556 2.812825 4.236297 45 H 3.312780 1.091497 2.178737 2.764248 4.187535 46 H 5.995633 4.196730 2.768771 2.164384 1.091919 47 H 6.786056 4.711301 3.502286 2.170086 1.092080 48 H 5.787718 4.240021 2.811281 2.173023 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737536 6.609161 5.702663 0.000000 20 C 3.595658 2.535436 1.474314 4.228441 0.000000 21 C 4.715902 3.024824 2.502026 3.721409 1.400894 22 C 5.973019 4.402661 3.774264 2.455101 2.421011 23 C 6.315637 5.195993 4.264346 1.438328 2.790113 24 C 5.539665 4.938887 3.764965 2.455422 2.420930 25 C 4.155426 3.758395 2.487087 3.722704 1.400266 26 C 3.861096 6.236576 5.760360 10.324594 6.780058 27 C 4.887743 7.254508 6.588928 10.604587 7.422737 28 C 6.137823 8.539375 7.938891 11.952584 8.804189 29 C 6.574854 8.973955 8.562233 12.974739 9.576887 30 C 5.853876 8.177493 7.947011 12.754525 9.093683 31 C 4.505682 6.812035 6.585286 11.493611 7.752664 32 H 6.794399 8.027907 7.129965 8.996464 7.234733 33 H 5.689541 7.596715 7.198242 11.304627 8.074376 34 H 2.498516 4.254642 3.238600 7.131613 3.837384 35 H 2.120639 4.258129 4.328279 9.804372 5.703437 36 H 3.489110 1.079825 2.209506 6.601051 2.936008 37 H 4.817905 2.735748 2.724552 4.588810 2.160535 38 H 6.862116 5.069356 4.649798 2.672808 3.405716 39 H 6.185196 5.879150 4.636419 2.673508 3.405666 40 H 3.775457 4.026339 2.685156 4.598349 2.150295 41 H 4.926461 7.183800 6.342030 9.873607 6.990628 42 H 7.640130 10.040742 9.640467 14.000268 10.650486 43 H 6.487051 8.716781 8.629854 13.627484 9.850507 44 H 3.345114 5.071528 4.942238 9.817353 6.063207 45 H 2.569440 3.921437 3.503297 8.052670 4.427170 46 H 2.756638 4.792208 4.175583 8.556128 5.070434 47 H 2.695593 4.495207 4.396661 9.427669 5.582072 48 H 3.437608 5.711958 5.399998 10.231237 6.522190 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428475 1.398923 0.000000 25 C 2.416863 2.791650 2.407601 1.387000 0.000000 26 C 8.039676 9.088874 9.052717 7.960474 6.744989 27 C 8.742964 9.662082 9.429799 8.224175 7.130950 28 C 10.124826 11.048112 10.798527 9.574761 8.501766 29 C 10.856397 11.878724 11.758065 10.592781 9.439737 30 C 10.305021 11.424531 11.465026 10.395886 9.157490 31 C 8.941617 10.082109 10.177898 9.157457 7.889959 32 H 8.031631 8.485552 8.196401 7.411277 6.896172 33 H 9.086000 10.059189 10.122976 9.227877 8.162531 34 H 5.161020 6.046566 5.877837 4.761889 3.580800 35 H 6.797572 8.069319 8.395014 7.546220 6.170068 36 H 2.925194 4.245395 5.260720 5.278606 4.282378 37 H 1.084724 2.136003 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156237 3.408799 3.875634 39 H 3.875115 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392466 2.145667 1.083807 41 H 8.332232 9.136722 8.770695 7.509974 6.517935 42 H 11.935820 12.948618 12.801994 11.617424 10.484497 43 H 11.011456 12.182999 12.309364 11.289522 10.019161 44 H 7.008671 8.169484 8.490022 7.733616 6.498974 45 H 5.361527 6.453495 6.740587 6.028626 4.845853 46 H 6.427423 7.413047 7.282410 6.126817 4.895331 47 H 6.781953 7.935321 8.076658 7.110673 5.798451 48 H 7.826852 8.927769 8.917578 7.806768 6.524792 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385550 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540747 5.471645 6.257532 7.030324 7.084561 33 H 3.038504 3.522553 3.890562 3.874924 3.430513 34 H 3.200153 3.616441 5.002471 5.883955 5.639437 35 H 2.741851 4.021307 4.968895 5.020341 4.064571 36 H 7.287538 8.328403 9.606743 10.007800 9.164805 37 H 8.326288 9.168217 10.531876 11.147164 10.472115 38 H 10.062345 10.680499 12.066649 12.865745 12.364932 39 H 8.198432 8.280169 9.582989 10.695584 10.638808 40 H 5.936306 6.206585 7.558013 8.548092 8.358951 41 H 2.150525 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166664 1.083613 44 H 2.743357 3.986073 4.912566 4.963868 4.030675 45 H 3.457079 4.471200 5.688120 6.112647 5.416166 46 H 3.348610 3.696537 4.803860 5.520249 5.293114 47 H 4.008417 4.732351 5.658982 5.992660 5.437895 48 H 2.668315 3.178565 3.940604 4.284069 3.914610 31 32 33 34 35 31 C 0.000000 32 H 6.387093 0.000000 33 H 2.975623 4.164453 0.000000 34 H 4.435081 4.943910 4.908555 0.000000 35 H 2.795154 7.125469 4.727477 3.521265 0.000000 36 H 7.803582 8.848401 8.522519 5.294943 5.201029 37 H 9.090432 8.495876 9.251781 5.689579 6.804089 38 H 11.009061 9.252686 10.899673 7.070238 8.938484 39 H 9.472710 7.448055 9.512843 5.041761 8.089538 40 H 7.147498 6.504974 7.575010 2.790742 5.628700 41 H 3.371744 5.127930 4.106772 3.184374 4.515701 42 H 3.388299 7.790135 4.636848 6.936790 6.027318 43 H 2.134360 7.878964 3.949432 6.557289 4.532510 44 H 2.796473 5.164342 2.700415 3.627725 2.583760 45 H 4.097986 4.600122 3.801247 2.521764 3.093858 46 H 4.290369 7.312739 6.170790 2.632698 3.062786 47 H 4.443584 8.541666 6.760781 3.904560 2.515623 48 H 3.114267 7.776404 5.645538 3.731953 2.484141 36 37 38 39 40 36 H 0.000000 37 H 2.306209 0.000000 38 H 4.709981 2.464871 0.000000 39 H 6.292933 4.959581 4.301173 0.000000 40 H 4.751879 4.297530 4.959422 2.479882 0.000000 41 H 8.260565 8.870259 10.178148 7.461193 5.546043 42 H 11.070013 12.230265 13.939920 11.681374 9.573572 43 H 9.652055 11.092679 13.090066 11.586829 9.265075 44 H 5.958022 7.006924 8.971747 8.262629 6.071631 45 H 4.827676 5.469857 7.274678 6.601292 4.537815 46 H 5.805250 6.863080 8.440592 6.354920 4.010021 47 H 5.388775 6.970741 8.869196 7.527247 5.132104 48 H 6.710794 8.106398 9.919720 8.072574 5.681647 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479966 5.961038 4.502698 0.000000 45 H 4.552115 7.167961 6.064814 1.778415 0.000000 46 H 3.525020 6.483685 6.129882 4.755636 4.375151 47 H 4.897468 6.913623 6.022620 4.918732 4.847414 48 H 3.518074 5.187047 4.626108 4.443806 4.750878 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361370 0.0722603 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9198362749 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000026 0.000013 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2376. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2374 722. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2376. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2433 583. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000022 -0.000003404 -0.000001428 2 9 -0.000001083 -0.000001386 -0.000000264 3 9 0.000001225 0.000003466 0.000001197 4 8 0.000000563 0.000001050 0.000000322 5 7 -0.000002542 0.000000759 0.000001304 6 7 -0.000002346 0.000001740 0.000001477 7 7 -0.000003261 0.000002396 0.000002287 8 7 0.000000564 -0.000000977 -0.000000808 9 7 0.000001131 0.000001240 0.000000070 10 6 -0.000002832 0.000002559 0.000001934 11 6 -0.000002806 0.000001278 0.000001380 12 6 -0.000001339 -0.000000117 0.000000308 13 6 -0.000000160 -0.000000244 0.000000135 14 6 0.000000913 -0.000001005 -0.000000698 15 6 0.000001985 -0.000000950 -0.000001113 16 6 0.000000621 -0.000001942 -0.000000824 17 6 0.000000065 -0.000003076 -0.000001310 18 6 0.000000406 -0.000001745 -0.000000987 19 6 0.000001180 0.000000692 0.000000088 20 6 0.000000566 -0.000001103 -0.000000763 21 6 0.000000092 -0.000001848 -0.000000694 22 6 -0.000000003 -0.000001072 -0.000000694 23 6 0.000001081 -0.000000028 -0.000000225 24 6 0.000001312 0.000000837 -0.000000191 25 6 0.000001391 0.000000117 -0.000000372 26 6 0.000000132 0.000000499 0.000000077 27 6 0.000000662 0.000001704 0.000000696 28 6 0.000000847 0.000002241 0.000000529 29 6 0.000000337 0.000001497 0.000000583 30 6 -0.000000352 0.000000209 0.000000331 31 6 -0.000000418 -0.000000195 -0.000000161 32 1 -0.000003191 0.000003306 0.000002516 33 1 -0.000002845 0.000001069 0.000001271 34 1 0.000000474 0.000000665 0.000000070 35 1 0.000000214 -0.000001858 -0.000000948 36 1 -0.000000137 -0.000003819 -0.000001714 37 1 -0.000000511 -0.000002764 -0.000001046 38 1 -0.000000213 -0.000001681 -0.000000656 39 1 0.000002019 0.000001697 0.000000125 40 1 0.000001726 0.000000604 -0.000000251 41 1 0.000001053 0.000002412 0.000000753 42 1 0.000000359 0.000001873 0.000000747 43 1 -0.000000776 -0.000000384 0.000000075 44 1 -0.000002131 -0.000001005 0.000000211 45 1 -0.000001710 -0.000000739 0.000000214 46 1 0.000002683 -0.000000139 -0.000000874 47 1 0.000002701 -0.000001797 -0.000001638 48 1 0.000002330 -0.000000635 -0.000001039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003819 RMS 0.000001446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000073 Search for a local minimum. Step number 112 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 112 DE= 3.46D-11 DEPred=-4.18D-11 R=-8.26D-01 Trust test=-8.26D-01 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00205 0.00244 0.00308 0.00345 0.00697 Eigenvalues --- 0.00864 0.01012 0.01309 0.01493 0.01644 Eigenvalues --- 0.01741 0.01833 0.01930 0.02100 0.02107 Eigenvalues --- 0.02152 0.02162 0.02194 0.02200 0.02205 Eigenvalues --- 0.02211 0.02216 0.02228 0.02234 0.02243 Eigenvalues --- 0.02269 0.02275 0.02287 0.02332 0.02462 Eigenvalues --- 0.02491 0.02807 0.03135 0.03683 0.04575 Eigenvalues --- 0.04872 0.05161 0.05387 0.05559 0.05624 Eigenvalues --- 0.05667 0.06038 0.06693 0.06889 0.07423 Eigenvalues --- 0.07938 0.08245 0.08777 0.09556 0.12728 Eigenvalues --- 0.14855 0.15610 0.15950 0.15985 0.15988 Eigenvalues --- 0.16001 0.16004 0.16005 0.16011 0.16013 Eigenvalues --- 0.16044 0.16087 0.16274 0.17186 0.17734 Eigenvalues --- 0.18920 0.20181 0.21997 0.22049 0.22115 Eigenvalues --- 0.22827 0.22981 0.23406 0.23742 0.24215 Eigenvalues --- 0.24521 0.24664 0.24953 0.24971 0.25000 Eigenvalues --- 0.25141 0.25760 0.25918 0.26585 0.27880 Eigenvalues --- 0.29342 0.29569 0.29840 0.31122 0.31583 Eigenvalues --- 0.33302 0.34324 0.34484 0.34626 0.34649 Eigenvalues --- 0.34746 0.34984 0.34998 0.35446 0.35492 Eigenvalues --- 0.35496 0.35544 0.35572 0.35597 0.35665 Eigenvalues --- 0.35720 0.35861 0.36104 0.36442 0.38230 Eigenvalues --- 0.38754 0.39786 0.40551 0.42578 0.42672 Eigenvalues --- 0.43224 0.43964 0.45838 0.46114 0.46730 Eigenvalues --- 0.46979 0.47111 0.47335 0.47607 0.47811 Eigenvalues --- 0.48068 0.49441 0.50624 0.52466 0.52671 Eigenvalues --- 0.53487 0.54104 0.54470 0.56796 0.60120 Eigenvalues --- 0.65096 0.68458 1.30972 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-1.11488060D-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: 0.53397 0.46603 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002043 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 -0.00000 0.00000 3.27811 R2 3.24509 -0.00000 -0.00000 0.00000 -0.00000 3.24509 R3 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R4 2.53827 -0.00000 -0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 -0.00000 -0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 -0.00000 0.00000 -0.00000 0.00000 1.84069 R7 2.54744 0.00000 0.00000 0.00000 0.00000 2.54744 R8 2.54279 0.00000 0.00000 0.00000 0.00000 2.54279 R9 2.73856 -0.00000 -0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 0.00000 -0.00000 0.00000 0.00000 2.49345 R11 2.56916 -0.00000 -0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 0.00000 0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 -0.00000 -0.00000 -0.00000 -0.00000 2.45928 R14 2.61010 0.00000 0.00000 -0.00000 0.00000 2.61010 R15 2.18792 -0.00000 -0.00000 -0.00000 -0.00000 2.18792 R16 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R17 2.04379 0.00000 0.00000 0.00000 0.00000 2.04379 R18 2.92940 0.00000 0.00000 0.00000 0.00000 2.92940 R19 2.06227 0.00000 -0.00000 0.00000 0.00000 2.06227 R20 2.06263 0.00000 -0.00000 0.00000 0.00000 2.06263 R21 2.94809 -0.00000 -0.00000 -0.00000 -0.00000 2.94809 R22 2.87996 0.00000 0.00000 0.00000 0.00000 2.87996 R23 2.89993 0.00000 0.00000 0.00000 0.00000 2.89993 R24 2.84705 0.00000 0.00000 0.00000 0.00000 2.84705 R25 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 R26 2.06343 0.00000 0.00000 0.00000 0.00000 2.06343 R27 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R28 2.06416 0.00000 -0.00000 0.00000 0.00000 2.06416 R29 2.58320 0.00000 0.00000 0.00000 0.00000 2.58320 R30 2.04057 0.00000 -0.00000 0.00000 0.00000 2.04057 R31 2.78605 -0.00000 -0.00000 -0.00000 -0.00000 2.78605 R32 2.71805 0.00000 0.00000 -0.00000 -0.00000 2.71805 R33 2.64731 0.00000 0.00000 0.00000 0.00000 2.64731 R34 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R35 2.61895 -0.00000 -0.00000 -0.00000 -0.00000 2.61895 R36 2.04983 0.00000 -0.00000 0.00000 -0.00000 2.04983 R37 2.64540 0.00000 0.00000 -0.00000 0.00000 2.64540 R38 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R39 2.64358 0.00000 -0.00000 0.00000 -0.00000 2.64358 R40 2.62105 -0.00000 0.00000 -0.00000 -0.00000 2.62105 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63477 -0.00000 -0.00000 -0.00000 -0.00000 2.63477 R44 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R45 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R46 2.04525 -0.00000 -0.00000 -0.00000 -0.00000 2.04525 R47 2.61831 -0.00000 -0.00000 -0.00000 -0.00000 2.61831 R48 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R49 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61670 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.111444D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963050 7.943655 6.660938 2 9 0 -2.017629 10.800372 2.891129 3 9 0 2.343932 9.541039 -0.062673 4 8 0 1.107471 8.410674 4.434444 5 7 0 1.136142 11.165380 5.059631 6 7 0 2.178847 10.894594 5.869983 7 7 0 2.712398 12.542398 4.419275 8 7 0 -0.481839 7.355691 6.489841 9 7 0 3.710791 4.230012 12.044745 10 6 0 3.096920 11.744532 5.450731 11 6 0 1.473329 12.143700 4.199514 12 6 0 -0.086400 10.390975 5.135927 13 6 0 -0.045354 9.171867 4.179309 14 6 0 -1.329321 8.305111 4.363562 15 6 0 -1.300528 7.076314 3.444783 16 6 0 -1.461615 7.858341 5.796294 17 6 0 -2.194841 7.254276 8.033338 18 6 0 -0.875558 7.013305 7.768701 19 6 0 2.937357 4.702971 11.324599 20 6 0 0.107871 6.426482 8.697199 21 6 0 -0.142383 6.376812 10.074664 22 6 0 0.779898 5.809685 10.939795 23 6 0 1.975700 5.289835 10.430399 24 6 0 2.242061 5.342087 9.058062 25 6 0 1.310276 5.908291 8.200765 26 6 0 0.057530 9.665802 2.741240 27 6 0 1.171736 9.358333 1.961517 28 6 0 1.260272 9.850205 0.668265 29 6 0 0.278758 10.647978 0.102637 30 6 0 -0.837667 10.960974 0.871637 31 6 0 -0.925918 10.468051 2.162613 32 1 0 4.074870 11.795185 5.907730 33 1 0 0.791934 12.527182 3.452292 34 1 0 0.984176 7.984364 5.301528 35 1 0 -2.195666 8.924069 4.116265 36 1 0 -2.751493 7.048880 8.935542 37 1 0 -1.056059 6.799270 10.478830 38 1 0 0.585262 5.774304 12.005623 39 1 0 3.171116 4.938382 8.671754 40 1 0 1.505844 5.946548 7.135435 41 1 0 1.964095 8.743473 2.368313 42 1 0 0.391095 11.011750 -0.911543 43 1 0 -1.638646 11.581001 0.486650 44 1 0 -0.933322 11.037678 4.900446 45 1 0 -0.173310 10.049980 6.169143 46 1 0 -0.411203 6.478185 3.653662 47 1 0 -2.187139 6.460163 3.608850 48 1 0 -1.280101 7.382853 2.396572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823496 0.000000 3 F 8.713360 5.416095 0.000000 4 O 4.663102 4.225958 4.799023 0.000000 5 N 5.454088 3.844724 5.507743 2.824905 0.000000 6 N 5.981033 5.147121 6.087345 3.062430 1.348047 7 N 7.640955 5.267166 5.406642 4.432512 2.188793 8 N 2.555657 5.212984 7.462987 2.804203 4.379166 9 N 9.344339 12.640139 13.291534 9.064872 10.174477 10 C 7.254964 5.796689 5.984981 4.013147 2.081592 11 C 6.586383 3.962724 5.069322 3.758261 1.345588 12 C 4.073101 2.989376 5.801236 2.416401 1.449184 13 C 4.022429 2.863791 4.882559 1.404818 2.478910 14 C 2.842122 2.977944 5.883185 2.440107 3.839812 15 C 3.722890 3.832672 5.626651 2.925475 5.026486 16 C 1.734703 4.171892 7.186178 2.959714 4.269371 17 C 1.717227 6.248881 9.559034 5.019418 5.935918 18 C 2.539747 6.279882 8.836570 4.123387 5.350302 19 C 8.189418 11.526214 12.386647 8.035533 9.179158 20 C 3.984812 7.573580 9.562206 4.807005 6.061881 21 C 4.697306 8.642199 10.906865 6.124607 7.050927 22 C 6.072240 9.874924 11.722777 7.013704 7.961577 23 C 6.755949 10.156440 11.327528 6.815052 8.004501 24 C 6.293452 9.271941 10.041383 5.664042 7.149913 25 C 4.977458 7.949820 9.085687 4.526393 6.126503 26 C 5.239630 2.369810 3.620101 2.354711 2.964301 27 C 6.417346 3.621561 2.346225 2.649067 3.586781 28 C 7.575191 4.072907 1.343195 4.034811 4.585759 29 C 7.799615 3.615565 2.348954 4.945387 5.057134 30 C 6.865674 2.344451 3.607177 4.793869 4.634328 31 C 5.545936 1.353885 4.062410 3.678136 3.623682 32 H 8.058158 6.870813 6.612339 4.736132 3.122827 33 H 6.738251 3.345208 4.866284 4.243798 2.134601 34 H 4.174954 4.769775 5.748637 0.974052 3.193818 35 H 2.832923 2.247925 6.200978 3.357905 4.124847 36 H 2.453406 7.151726 10.636827 6.083254 6.861631 37 H 4.418430 8.631722 11.410544 6.619070 7.296327 38 H 6.772167 10.728951 12.764206 8.034046 8.809879 39 H 7.120607 9.731476 9.907518 5.854080 7.480914 40 H 4.917783 7.347693 8.089222 3.677767 5.628664 41 H 6.583547 4.512016 2.586519 2.261295 3.714072 42 H 8.832099 4.506323 2.587884 5.988186 6.019436 43 H 7.287398 2.556273 4.508229 5.759966 5.365104 44 H 4.097817 2.295515 6.132934 3.359039 2.079503 45 H 3.530031 3.835358 6.740256 2.708672 2.046900 46 H 4.207521 4.673688 5.548242 2.578857 5.132331 47 H 3.481096 4.402416 6.595641 3.916702 5.940373 48 H 4.618618 3.531001 4.882547 3.303004 5.218968 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470717 6.433686 0.000000 9 N 9.213641 11.324325 7.629219 0.000000 10 C 1.319479 1.359539 5.757533 10.016280 0.000000 11 C 2.201929 1.320056 5.656263 11.365754 2.088283 12 C 2.433889 3.602149 3.346999 10.005393 3.473434 13 C 3.282261 4.361566 2.971123 10.019763 4.255467 14 C 4.613238 5.856039 2.478041 10.050360 5.709917 15 C 5.706743 6.850641 3.165546 10.352493 6.719645 16 C 4.741016 6.423313 1.301393 8.886039 6.000178 17 C 6.087789 8.068871 2.308039 7.753325 7.405065 18 C 5.291401 7.393440 1.381205 6.860457 6.598339 19 C 8.286397 10.449436 6.488661 1.157800 9.171225 20 C 5.678566 7.904974 2.466499 5.386240 6.910544 21 C 6.593770 8.840116 3.731540 4.830830 7.790139 22 C 7.315487 9.569804 4.876905 3.508051 8.409567 23 C 7.228554 9.448598 5.082839 2.596128 8.229055 24 C 6.402982 8.578113 4.250882 3.509153 7.398305 25 C 5.572269 7.763825 2.869479 4.832729 6.694512 26 C 3.974790 4.258983 4.436163 11.377581 4.571691 27 C 4.318621 4.307260 5.220211 11.593877 4.644879 28 C 5.384459 4.840108 6.568737 12.923464 5.462026 29 C 6.077290 5.305167 7.225929 13.985103 6.143825 30 C 5.838427 5.262091 6.684975 13.814219 6.087942 31 C 4.854493 4.757393 5.348728 12.572539 5.350173 32 H 2.099379 2.151779 6.388392 9.748197 1.080648 33 H 3.230186 2.150226 6.131355 12.296057 3.149486 34 H 3.196845 4.953866 1.989100 8.185388 4.315647 35 H 5.108313 6.105179 3.321277 10.944461 6.143881 36 H 6.963866 8.968250 3.350659 7.705471 8.270248 37 H 6.962597 9.159857 4.068336 5.637024 8.184414 38 H 8.148801 10.386744 5.836380 3.486446 9.215131 39 H 6.656650 8.724394 4.893691 3.488568 7.530218 40 H 5.151452 7.234537 2.520587 5.648859 6.243906 41 H 4.115232 4.381579 4.989541 10.819224 4.448702 42 H 7.014192 6.012400 8.301161 14.995925 6.952481 43 H 6.635110 5.943182 7.431672 14.705206 6.862538 44 H 3.262832 3.973284 4.035721 10.906563 4.128596 45 H 2.517044 4.195413 2.730793 9.136792 3.752602 46 H 5.578988 6.864235 2.969666 9.615373 6.578054 47 H 6.621083 7.852122 3.465564 10.532022 7.696646 48 H 6.030028 6.830247 4.170469 11.310909 6.892782 11 12 13 14 15 11 C 0.000000 12 C 2.526196 0.000000 13 C 3.337454 1.550170 0.000000 14 C 4.755683 2.547985 1.560060 0.000000 15 C 5.826002 3.914211 2.550751 1.534577 0.000000 16 C 5.433959 2.956609 2.519085 1.506594 2.483368 17 C 7.215272 4.762289 4.811548 3.914158 4.678280 18 C 6.676625 4.354644 4.269938 3.670101 4.345209 19 C 10.405512 8.932870 8.939954 8.923900 9.256562 20 C 7.401367 5.332692 5.288851 4.937122 5.476654 21 C 8.389572 6.364571 6.525103 6.143602 6.766530 22 C 9.275343 7.444701 7.595359 7.343214 7.880845 23 C 9.276410 7.635792 7.630921 7.538008 7.919849 24 C 8.393949 6.804127 6.610728 6.600955 6.860495 25 C 7.410596 5.606995 5.353576 5.237972 5.549770 26 C 3.204845 2.506216 1.524008 2.531158 3.007447 27 C 3.585786 3.567371 2.536667 3.624139 3.676925 28 C 4.216068 4.697442 3.806866 4.769542 4.686280 29 C 4.522011 5.053059 4.347782 5.121565 5.140124 30 C 4.220699 4.367318 3.843092 4.414620 4.682510 31 C 3.565551 3.090522 2.553927 3.112108 3.645294 32 H 3.131690 4.459109 5.181263 6.615916 7.564969 33 H 1.081526 2.858230 3.533800 4.812069 5.838699 34 H 4.330564 2.639191 1.931184 2.516927 3.080897 35 H 4.882057 2.764151 2.165461 1.093078 2.160175 36 H 8.138568 5.719213 5.869584 4.950120 5.679303 37 H 8.624995 6.510545 6.806960 6.303866 7.043744 38 H 10.114010 8.304065 8.555250 8.274762 8.862246 39 H 8.648701 7.269406 6.960614 7.081619 7.203304 40 H 6.857506 5.127007 4.641937 4.613487 4.772108 41 H 3.893031 3.818177 2.738816 3.875534 3.820467 42 H 5.345600 6.097971 5.430693 6.173529 6.109568 43 H 4.877128 5.043948 4.688095 5.085035 5.399729 44 H 2.739810 1.091309 2.188556 2.812825 4.236296 45 H 3.312782 1.091497 2.178737 2.764245 4.187535 46 H 5.995621 4.196728 2.768767 2.164384 1.091919 47 H 6.786052 4.711300 3.502286 2.170087 1.092080 48 H 5.787714 4.240022 2.811285 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737536 6.609162 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228441 0.000000 21 C 4.715904 3.024821 2.502026 3.721408 1.400894 22 C 5.973020 4.402659 3.774264 2.455102 2.421011 23 C 6.315638 5.195993 4.264347 1.438328 2.790114 24 C 5.539664 4.938890 3.764966 2.455422 2.420930 25 C 4.155425 3.758398 2.487088 3.722704 1.400266 26 C 3.861097 6.236580 5.760361 10.324590 6.780057 27 C 4.887743 7.254509 6.588927 10.604581 7.422733 28 C 6.137823 8.539377 7.938890 11.952577 8.804186 29 C 6.574854 8.973958 8.562234 12.974734 9.576885 30 C 5.853878 8.177499 7.947014 12.754522 9.093683 31 C 4.505685 6.812042 6.585289 11.493608 7.752665 32 H 6.794396 8.027910 7.129960 8.996439 7.234721 33 H 5.689543 7.596732 7.198247 11.304616 8.074375 34 H 2.498513 4.254640 3.238597 7.131609 3.837380 35 H 2.120639 4.258130 4.328280 9.804371 5.703437 36 H 3.489110 1.079825 2.209506 6.601053 2.936010 37 H 4.817909 2.735742 2.724553 4.588809 2.160535 38 H 6.862118 5.069352 4.649797 2.672808 3.405716 39 H 6.185194 5.879153 4.636419 2.673508 3.405666 40 H 3.775455 4.026345 2.685157 4.598349 2.150295 41 H 4.926459 7.183798 6.342026 9.873599 6.990623 42 H 7.640131 10.040746 9.640468 14.000262 10.650485 43 H 6.487053 8.716788 8.629857 13.627482 9.850508 44 H 3.345120 5.071546 4.942247 9.817353 6.063213 45 H 2.569441 3.921450 3.503304 8.052670 4.427174 46 H 2.756640 4.792206 4.175587 8.556139 5.070441 47 H 2.695589 4.495194 4.396655 9.427671 5.582070 48 H 3.437608 5.711953 5.400000 10.231246 6.522194 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428475 1.398923 0.000000 25 C 2.416863 2.791650 2.407601 1.387000 0.000000 26 C 8.039685 9.088881 9.052714 7.960461 6.744975 27 C 8.742971 9.662087 9.429793 8.224158 7.130933 28 C 10.124833 11.048117 10.798522 9.574745 8.501750 29 C 10.856406 11.878730 11.758060 10.592766 9.439722 30 C 10.305031 11.424539 11.465024 10.395873 9.157477 31 C 8.941628 10.082118 10.177897 9.157446 7.889946 32 H 8.031645 8.485560 8.196379 7.411225 6.896123 33 H 9.086023 10.059205 10.122968 9.227845 8.162499 34 H 5.161026 6.046570 5.877834 4.761875 3.580782 35 H 6.797575 8.069321 8.395013 7.546217 6.170065 36 H 2.925189 4.245392 5.260722 5.278612 4.282384 37 H 1.084724 2.136002 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875115 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332237 9.136724 8.770688 7.509955 6.517916 42 H 11.935828 12.948624 12.801989 11.617409 10.484482 43 H 11.011467 12.183008 12.309363 11.289510 10.019150 44 H 7.008694 8.169503 8.490023 7.733601 6.498958 45 H 5.361550 6.453513 6.740588 6.028609 4.845834 46 H 6.427426 7.413052 7.282420 6.126832 4.895347 47 H 6.781942 7.935313 8.076660 7.110684 5.798462 48 H 7.826852 8.927772 8.917586 7.806779 6.524803 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540754 5.471658 6.257548 7.030339 7.084572 33 H 3.038493 3.522536 3.890546 3.874912 3.430507 34 H 3.200153 3.616441 5.002471 5.883955 5.639437 35 H 2.741852 4.021308 4.968897 5.020343 4.064572 36 H 7.287542 8.328405 9.606745 10.007805 9.164812 37 H 8.326307 9.168233 10.531893 11.147182 10.472136 38 H 10.062358 10.680509 12.066660 12.865757 12.364946 39 H 8.198410 8.280144 9.582963 10.695560 10.638787 40 H 5.936280 6.206556 7.557985 8.548067 8.358928 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166665 1.083613 44 H 2.743357 3.986073 4.912566 4.963868 4.030674 45 H 3.457080 4.471201 5.688121 6.112648 5.416165 46 H 3.348600 3.696526 4.803847 5.520236 5.293102 47 H 4.008416 4.732349 5.658981 5.992659 5.437895 48 H 2.668315 3.178568 3.940605 4.284066 3.914604 31 32 33 34 35 31 C 0.000000 32 H 6.387102 0.000000 33 H 2.975619 4.164453 0.000000 34 H 4.435081 4.943908 4.908546 0.000000 35 H 2.795155 7.125467 4.727476 3.521262 0.000000 36 H 7.803590 8.848406 8.522541 5.294942 5.201030 37 H 9.090453 8.495914 9.251826 5.689592 6.804095 38 H 11.009076 9.252711 10.899703 7.070246 8.938487 39 H 9.472690 7.447976 9.512791 5.041740 8.089533 40 H 7.147476 6.504899 7.574956 2.790708 5.628695 41 H 3.371744 5.127942 4.106753 3.184374 4.515701 42 H 3.388299 7.790151 4.636837 6.936790 6.027321 43 H 2.134360 7.878975 3.949431 6.557289 4.532511 44 H 2.796473 5.164342 2.700422 3.627726 2.583756 45 H 4.097985 4.600120 3.801250 2.521765 3.093850 46 H 4.290359 7.312740 6.170774 2.632702 3.062786 47 H 4.443584 8.541666 6.760776 3.904559 2.515626 48 H 3.114261 7.776414 5.645528 3.731961 2.484139 36 37 38 39 40 36 H 0.000000 37 H 2.306196 0.000000 38 H 4.709976 2.464870 0.000000 39 H 6.292940 4.959580 4.301173 0.000000 40 H 4.751888 4.297530 4.959422 2.479881 0.000000 41 H 8.260564 8.870272 10.178157 7.461166 5.546011 42 H 11.070018 12.230284 13.939932 11.681349 9.573547 43 H 9.652064 11.092701 13.090081 11.586809 9.265054 44 H 5.958042 7.006963 8.971774 8.262603 6.071599 45 H 4.827691 5.469896 7.274705 6.601264 4.537778 46 H 5.805248 6.863078 8.440594 6.354940 4.010044 47 H 5.388760 6.970722 8.869183 7.527265 5.132127 48 H 6.710787 8.106396 9.919721 8.072589 5.681662 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479967 5.961038 4.502697 0.000000 45 H 4.552117 7.167961 6.064813 1.778415 0.000000 46 H 3.525009 6.483671 6.129870 4.755634 4.375152 47 H 4.897466 6.913623 6.022620 4.918732 4.847411 48 H 3.518080 5.187043 4.626100 4.443803 4.750878 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361367 0.0722604 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9198543549 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000012 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2912. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2577 2505. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2912. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1630 132. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000090 -0.000003351 -0.000001536 2 9 -0.000001034 -0.000001433 -0.000000324 3 9 0.000001333 0.000003446 0.000001137 4 8 0.000000543 0.000001021 0.000000254 5 7 -0.000002282 0.000000896 0.000001003 6 7 -0.000002239 0.000001473 0.000001481 7 7 -0.000003405 0.000002467 0.000002153 8 7 0.000000698 -0.000001133 -0.000000626 9 7 0.000001204 0.000001216 0.000000157 10 6 -0.000002958 0.000002569 0.000002073 11 6 -0.000002712 0.000001515 0.000001483 12 6 -0.000001650 -0.000000321 0.000000355 13 6 -0.000000035 0.000000003 0.000000031 14 6 0.000000639 -0.000001259 -0.000000737 15 6 0.000002165 -0.000000928 -0.000001107 16 6 0.000000321 -0.000001661 -0.000001037 17 6 0.000000212 -0.000003049 -0.000001460 18 6 0.000000397 -0.000001825 -0.000000726 19 6 0.000001320 0.000000565 0.000000193 20 6 0.000000595 -0.000001126 -0.000000736 21 6 0.000000080 -0.000001716 -0.000000933 22 6 0.000000046 -0.000001042 -0.000000535 23 6 0.000000836 0.000000125 -0.000000342 24 6 0.000001437 0.000000699 -0.000000335 25 6 0.000001149 0.000000131 -0.000000310 26 6 0.000000081 0.000000514 0.000000217 27 6 0.000000695 0.000001781 0.000000567 28 6 0.000000786 0.000002214 0.000000772 29 6 0.000000269 0.000001484 0.000000593 30 6 -0.000000340 0.000000244 0.000000192 31 6 -0.000000452 -0.000000191 0.000000052 32 1 -0.000003195 0.000003300 0.000002487 33 1 -0.000002837 0.000000979 0.000001384 34 1 0.000000555 0.000000638 0.000000135 35 1 0.000000189 -0.000001932 -0.000000925 36 1 -0.000000080 -0.000003816 -0.000001715 37 1 -0.000000454 -0.000002696 -0.000001055 38 1 -0.000000148 -0.000001624 -0.000000642 39 1 0.000001981 0.000001623 0.000000146 40 1 0.000001677 0.000000549 -0.000000251 41 1 0.000001076 0.000002389 0.000000740 42 1 0.000000348 0.000001883 0.000000739 43 1 -0.000000753 -0.000000389 0.000000058 44 1 -0.000002073 -0.000001001 0.000000201 45 1 -0.000001683 -0.000000680 0.000000248 46 1 0.000002628 -0.000000169 -0.000000893 47 1 0.000002662 -0.000001780 -0.000001635 48 1 0.000002316 -0.000000603 -0.000000992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003816 RMS 0.000001441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000341 RMS 0.000000075 Search for a local minimum. Step number 113 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 113 DE= -6.55D-11 DEPred=-3.11D-11 R= 2.10D+00 Trust test= 2.10D+00 RLast= 6.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00185 0.00279 0.00340 0.00525 0.00705 Eigenvalues --- 0.00863 0.01028 0.01326 0.01412 0.01648 Eigenvalues --- 0.01755 0.01831 0.01930 0.02101 0.02113 Eigenvalues --- 0.02153 0.02162 0.02195 0.02200 0.02204 Eigenvalues --- 0.02212 0.02221 0.02226 0.02234 0.02242 Eigenvalues --- 0.02268 0.02274 0.02285 0.02335 0.02470 Eigenvalues --- 0.02491 0.02808 0.03154 0.03628 0.04557 Eigenvalues --- 0.04832 0.05176 0.05369 0.05539 0.05664 Eigenvalues --- 0.05772 0.05994 0.06701 0.06889 0.07206 Eigenvalues --- 0.08035 0.08247 0.08694 0.09511 0.12605 Eigenvalues --- 0.14828 0.15606 0.15945 0.15978 0.15987 Eigenvalues --- 0.16001 0.16005 0.16005 0.16010 0.16013 Eigenvalues --- 0.16028 0.16089 0.16245 0.17147 0.17728 Eigenvalues --- 0.18970 0.19820 0.21881 0.22037 0.22089 Eigenvalues --- 0.22953 0.22969 0.23547 0.23792 0.24210 Eigenvalues --- 0.24590 0.24650 0.24932 0.24974 0.24999 Eigenvalues --- 0.25215 0.25729 0.25915 0.26309 0.27623 Eigenvalues --- 0.29341 0.29554 0.30322 0.31198 0.31499 Eigenvalues --- 0.33303 0.34300 0.34514 0.34642 0.34660 Eigenvalues --- 0.34777 0.34957 0.35034 0.35442 0.35491 Eigenvalues --- 0.35519 0.35538 0.35569 0.35596 0.35705 Eigenvalues --- 0.35732 0.35855 0.36108 0.36474 0.38123 Eigenvalues --- 0.38640 0.39503 0.40537 0.42565 0.42770 Eigenvalues --- 0.43267 0.43751 0.45838 0.45949 0.46729 Eigenvalues --- 0.46955 0.47101 0.47272 0.47494 0.47795 Eigenvalues --- 0.48051 0.49321 0.50576 0.52550 0.52912 Eigenvalues --- 0.53486 0.54125 0.54476 0.56674 0.60075 Eigenvalues --- 0.65017 0.68111 1.30705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-1.13778213D-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= 1.84811362D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004184 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 -0.00000 0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 0.00000 0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 -0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 -0.00000 0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 0.00000 0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 0.00000 0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 0.00000 0.00000 0.00000 0.00000 2.54279 R9 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 -0.00000 0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R12 2.49454 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 0.00000 0.00000 0.00000 0.00000 2.45928 R14 2.61010 0.00000 0.00000 0.00000 0.00000 2.61010 R15 2.18792 -0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 R17 2.04379 -0.00000 0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 0.00000 0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 -0.00000 0.00000 -0.00000 -0.00000 2.06227 R20 2.06263 0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.94809 0.00000 0.00000 0.00000 0.00000 2.94809 R22 2.87996 0.00000 0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 0.00000 0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 -0.00000 0.00000 -0.00000 -0.00000 2.84705 R25 2.06562 -0.00000 0.00000 -0.00000 -0.00000 2.06562 R26 2.06343 0.00000 0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 -0.00000 0.00000 0.00000 0.00000 2.06373 R28 2.06416 -0.00000 0.00000 -0.00000 -0.00000 2.06416 R29 2.58320 -0.00000 0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 -0.00000 0.00000 0.00000 0.00000 2.78605 R32 2.71805 0.00000 0.00000 0.00000 0.00000 2.71805 R33 2.64731 -0.00000 0.00000 -0.00000 -0.00000 2.64731 R34 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R35 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R37 2.64540 0.00000 0.00000 0.00000 0.00000 2.64540 R38 2.04852 0.00000 0.00000 -0.00000 -0.00000 2.04852 R39 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R40 2.62105 0.00000 0.00000 0.00000 0.00000 2.62105 R41 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63477 0.00000 0.00000 0.00000 0.00000 2.63477 R44 2.63587 0.00000 0.00000 -0.00000 -0.00000 2.63587 R45 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R46 2.04525 -0.00000 0.00000 0.00000 0.00000 2.04525 R47 2.61831 -0.00000 0.00000 0.00000 0.00000 2.61831 R48 2.62919 0.00000 0.00000 -0.00000 -0.00000 2.62919 R49 2.04712 -0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61669 0.00000 0.00000 0.00000 0.00000 2.61670 R51 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 A1 1.56221 0.00000 0.00000 -0.00000 -0.00000 1.56220 A2 1.87019 -0.00000 0.00000 0.00000 0.00000 1.87020 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11010 0.00000 0.00000 -0.00000 -0.00000 2.11010 A5 2.25696 -0.00000 0.00000 0.00000 0.00000 2.25696 A6 1.79034 -0.00000 0.00000 -0.00000 -0.00000 1.79034 A7 1.78701 0.00000 0.00000 -0.00000 -0.00000 1.78701 A8 1.95473 0.00000 0.00000 -0.00000 -0.00000 1.95473 A9 2.00678 0.00000 0.00000 0.00000 0.00000 2.00678 A10 2.12408 -0.00000 0.00000 0.00000 0.00000 2.12408 A11 2.15231 0.00000 0.00000 -0.00000 -0.00000 2.15231 A12 1.92665 -0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.14307 -0.00000 0.00000 -0.00000 -0.00000 2.14307 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94488 0.00000 0.00000 -0.00000 -0.00000 1.94488 A16 1.90357 -0.00000 0.00000 -0.00000 -0.00000 1.90357 A17 1.85871 -0.00000 0.00000 -0.00000 -0.00000 1.85871 A18 1.93203 -0.00000 0.00000 0.00000 0.00000 1.93203 A19 1.91832 -0.00000 0.00000 0.00000 0.00000 1.91832 A20 1.90455 0.00000 0.00000 0.00000 0.00000 1.90455 A21 1.91323 0.00000 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-1.03970 D48 -0.02297 -0.00000 0.00000 -0.00000 -0.00000 -0.02297 D49 -3.13182 0.00000 0.00000 -0.00000 -0.00000 -3.13182 D50 2.04625 0.00000 0.00000 -0.00000 -0.00000 2.04624 D51 -1.06261 0.00000 0.00000 -0.00000 -0.00000 -1.06261 D52 -2.12453 -0.00000 0.00000 -0.00000 -0.00000 -2.12453 D53 1.04980 -0.00000 0.00000 -0.00000 -0.00000 1.04980 D54 1.01251 -0.00000 0.00000 0.00001 0.00001 1.01252 D55 3.10675 -0.00000 0.00000 0.00001 0.00001 3.10677 D56 -1.08237 -0.00000 0.00000 0.00001 0.00001 -1.08236 D57 -1.12039 0.00000 0.00000 0.00002 0.00002 -1.12037 D58 0.97385 0.00000 0.00000 0.00002 0.00002 0.97387 D59 3.06792 0.00000 0.00000 0.00002 0.00002 3.06793 D60 3.09418 -0.00000 0.00000 0.00002 0.00002 3.09420 D61 -1.09476 -0.00000 0.00000 0.00002 0.00002 -1.09474 D62 0.99931 -0.00000 0.00000 0.00001 0.00001 0.99932 D63 2.35132 -0.00000 0.00000 -0.00004 -0.00004 2.35128 D64 -0.81224 -0.00000 0.00000 -0.00003 -0.00003 -0.81227 D65 -1.79298 -0.00000 0.00000 -0.00004 -0.00004 -1.79302 D66 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0.00000 0.02546 D103 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D104 3.13583 -0.00000 0.00000 0.00000 0.00000 3.13583 D105 -0.02050 -0.00000 0.00000 -0.00000 -0.00000 -0.02050 D106 3.10838 -0.00000 0.00000 0.00000 0.00000 3.10838 D107 -3.13041 -0.00000 0.00000 0.00000 0.00000 -3.13041 D108 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00153 D109 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14065 D110 0.00121 -0.00000 0.00000 -0.00000 -0.00000 0.00121 D111 0.00507 0.00000 0.00000 -0.00000 -0.00000 0.00507 D112 -3.13437 0.00000 0.00000 -0.00000 -0.00000 -3.13437 D113 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D115 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D116 3.13938 0.00000 0.00000 0.00000 0.00000 3.13938 D117 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 3.14050 0.00000 0.00000 -0.00000 -0.00000 3.14050 D119 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D120 -0.00021 0.00000 0.00000 -0.00000 -0.00000 -0.00021 D121 3.13044 -0.00000 0.00000 0.00000 0.00000 3.13044 D122 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D123 -0.01003 0.00000 0.00000 0.00000 0.00000 -0.01003 D124 -3.13907 -0.00000 0.00000 -0.00000 -0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000254 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-3.901273D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963030 7.943698 6.660946 2 9 0 -2.017637 10.800350 2.891127 3 9 0 2.343948 9.541074 -0.062666 4 8 0 1.107482 8.410679 4.434442 5 7 0 1.136128 11.165388 5.059626 6 7 0 2.178843 10.894607 5.869966 7 7 0 2.712355 12.542441 4.419277 8 7 0 -0.481835 7.355672 6.489835 9 7 0 3.710770 4.229970 12.044745 10 6 0 3.096898 11.744566 5.450718 11 6 0 1.473290 12.143728 4.199521 12 6 0 -0.086406 10.390968 5.135927 13 6 0 -0.045349 9.171863 4.179306 14 6 0 -1.329309 8.305093 4.363555 15 6 0 -1.300494 7.076291 3.444784 16 6 0 -1.461605 7.858335 5.796290 17 6 0 -2.194826 7.254320 8.033348 18 6 0 -0.875550 7.013313 7.768703 19 6 0 2.937340 4.702934 11.324599 20 6 0 0.107872 6.426478 8.697200 21 6 0 -0.142356 6.376863 10.074672 22 6 0 0.779918 5.809726 10.939803 23 6 0 1.975688 5.289808 10.430398 24 6 0 2.242024 5.342005 9.058054 25 6 0 1.310244 5.908220 8.200759 26 6 0 0.057534 9.665802 2.741240 27 6 0 1.171746 9.358349 1.961519 28 6 0 1.260281 9.850226 0.668270 29 6 0 0.278759 10.647988 0.102640 30 6 0 -0.837671 10.960970 0.871638 31 6 0 -0.925921 10.468042 2.162613 32 1 0 4.074851 11.795228 5.907709 33 1 0 0.791881 12.527207 3.452311 34 1 0 0.984190 7.984365 5.301525 35 1 0 -2.195660 8.924038 4.116246 36 1 0 -2.751474 7.048947 8.935560 37 1 0 -1.056006 6.799375 10.478842 38 1 0 0.585303 5.774389 12.005636 39 1 0 3.171053 4.938247 8.671741 40 1 0 1.505790 5.946435 7.135423 41 1 0 1.964111 8.743496 2.368316 42 1 0 0.391095 11.011764 -0.911538 43 1 0 -1.638656 11.580989 0.486649 44 1 0 -0.933336 11.037663 4.900451 45 1 0 -0.173306 10.049971 6.169143 46 1 0 -0.411172 6.478164 3.653682 47 1 0 -2.187107 6.460140 3.608837 48 1 0 -1.280048 7.382826 2.396572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823460 0.000000 3 F 8.713356 5.416095 0.000000 4 O 4.663095 4.225957 4.799023 0.000000 5 N 5.454045 3.844720 5.507730 2.824907 0.000000 6 N 5.981001 5.147116 6.087317 3.062424 1.348046 7 N 7.640911 5.267158 5.406638 4.432529 2.188793 8 N 2.555657 5.212983 7.462995 2.804212 4.379182 9 N 9.344339 12.640145 13.291554 9.064885 10.174513 10 C 7.254928 5.796681 5.984957 4.013153 2.081591 11 C 6.586334 3.962718 5.069328 3.758279 1.345588 12 C 4.073055 2.989377 5.801233 2.416401 1.449185 13 C 4.022411 2.863790 4.882559 1.404818 2.478909 14 C 2.842122 2.977943 5.883187 2.440107 3.839815 15 C 3.722918 3.832681 5.626661 2.925467 5.026485 16 C 1.734703 4.171881 7.186181 2.959716 4.269366 17 C 1.717227 6.248853 9.559035 5.019415 5.935885 18 C 2.539747 6.279870 8.836576 4.123390 5.350297 19 C 8.189418 11.526219 12.386666 8.035546 9.179192 20 C 3.984812 7.573575 9.562217 4.807014 6.061892 21 C 4.697308 8.642178 10.906858 6.124597 7.050900 22 C 6.072241 9.874909 11.722775 7.013699 7.961563 23 C 6.755949 10.156442 11.327544 6.815064 8.004530 24 C 6.293451 9.271960 10.041420 5.664074 7.149982 25 C 4.977456 7.949837 9.085722 4.526428 6.126569 26 C 5.239613 2.369810 3.620101 2.354710 2.964293 27 C 6.417337 3.621561 2.346224 2.649067 3.586771 28 C 7.575181 4.072907 1.343195 4.034811 4.585747 29 C 7.799600 3.615564 2.348955 4.945386 5.057123 30 C 6.865651 2.344451 3.607177 4.793869 4.634319 31 C 5.545911 1.353885 4.062410 3.678135 3.623674 32 H 8.058128 6.870805 6.612307 4.736135 3.122826 33 H 6.738193 3.345199 4.866309 4.243818 2.134600 34 H 4.174952 4.769775 5.748636 0.974051 3.193824 35 H 2.832917 2.247922 6.200974 3.357906 4.124854 36 H 2.453407 7.151693 10.636827 6.083249 6.861589 37 H 4.418433 8.631684 11.410521 6.619045 7.296262 38 H 6.772170 10.728926 12.764194 8.034031 8.809843 39 H 7.120605 9.731508 9.907571 5.854127 7.481015 40 H 4.917778 7.347726 8.089278 3.677831 5.628771 41 H 6.583545 4.512017 2.586519 2.261296 3.714063 42 H 8.832083 4.506323 2.587885 5.988185 6.019425 43 H 7.287372 2.556274 4.508229 5.759966 5.365096 44 H 4.097757 2.295520 6.132935 3.359040 2.079502 45 H 3.529988 3.835364 6.740251 2.708669 2.046901 46 H 4.207541 4.673704 5.548274 2.578858 5.132337 47 H 3.481145 4.402414 6.595645 3.916700 5.940374 48 H 4.618646 3.531018 4.882543 3.302983 5.218960 6 7 8 9 10 6 N 0.000000 7 N 2.259312 0.000000 8 N 4.470738 6.433710 0.000000 9 N 9.213690 11.324388 7.629218 0.000000 10 C 1.319479 1.359540 5.757558 10.016346 0.000000 11 C 2.201929 1.320056 5.656282 11.365800 2.088283 12 C 2.433889 3.602150 3.347006 10.005409 3.473434 13 C 3.282256 4.361572 2.971130 10.019773 4.255467 14 C 4.613240 5.856046 2.478039 10.050358 5.709922 15 C 5.706735 6.850649 3.165532 10.352470 6.719644 16 C 4.741016 6.423313 1.301393 8.886039 6.000180 17 C 6.087766 8.068839 2.308039 7.753326 7.405041 18 C 5.291405 7.393442 1.381205 6.860457 6.598345 19 C 8.286444 10.449495 6.488660 1.157800 9.171287 20 C 5.678587 7.904996 2.466499 5.386240 6.910571 21 C 6.593749 8.840092 3.731537 4.830830 7.790119 22 C 7.315481 9.569797 4.876903 3.508051 8.409564 23 C 7.228595 9.448647 5.082839 2.596128 8.229108 24 C 6.403069 8.578214 4.250884 3.509153 7.398411 25 C 5.572353 7.763917 2.869482 4.832730 6.694609 26 C 3.974775 4.258983 4.436168 11.377593 4.571681 27 C 4.318598 4.307260 5.220219 11.593893 4.644863 28 C 5.384434 4.840103 6.568743 12.923481 5.462005 29 C 6.077268 5.305157 7.225933 13.985118 6.143804 30 C 5.838411 5.262080 6.684978 13.814232 6.087925 31 C 4.854480 4.757385 5.348730 12.572549 5.350161 32 H 2.099379 2.151779 6.388420 9.748277 1.080648 33 H 3.230186 2.150227 6.131368 12.296096 3.149486 34 H 3.196847 4.953885 1.989112 8.185398 4.315658 35 H 5.108321 6.105185 3.321279 10.944464 6.143888 36 H 6.963835 8.968206 3.350659 7.705470 8.270212 37 H 6.962537 9.159787 4.068331 5.637025 8.184349 38 H 8.148770 10.386709 5.836377 3.486445 9.215100 39 H 6.656775 8.724541 4.893695 3.488568 7.530369 40 H 5.151581 7.234676 2.520592 5.648861 6.244051 41 H 4.115208 4.381586 4.989551 10.819243 4.448689 42 H 7.014169 6.012388 8.301165 14.995941 6.952458 43 H 6.635097 5.943168 7.431674 14.705217 6.862522 44 H 3.262833 3.973280 4.035721 10.906573 4.128594 45 H 2.517046 4.195412 2.730802 9.136803 3.752602 46 H 5.578984 6.864256 2.969642 9.615338 6.578061 47 H 6.621082 7.852129 3.465557 10.532006 7.696648 48 H 6.030008 6.830245 4.170454 11.310880 6.892767 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337462 1.550170 0.000000 14 C 4.755690 2.547988 1.560061 0.000000 15 C 5.826012 3.914212 2.550752 1.534576 0.000000 16 C 5.433955 2.956600 2.519082 1.506594 2.483371 17 C 7.215235 4.762252 4.811534 3.914157 4.678295 18 C 6.676621 4.354631 4.269935 3.670099 4.345207 19 C 10.405555 8.932884 8.939964 8.923899 9.256540 20 C 7.401380 5.332691 5.288854 4.937121 5.476644 21 C 8.389543 6.364540 6.525088 6.143597 6.766528 22 C 9.275330 7.444681 7.595350 7.343210 7.880838 23 C 9.276445 7.635803 7.630930 7.538006 7.919829 24 C 8.394030 6.804168 6.610754 6.600957 6.860465 25 C 7.410671 5.607036 5.353604 5.237974 5.549742 26 C 3.204850 2.506215 1.524007 2.531160 3.007454 27 C 3.585794 3.567368 2.536666 3.624141 3.676932 28 C 4.216072 4.697439 3.806865 4.769543 4.686290 29 C 4.522010 5.053057 4.347781 5.121566 5.140135 30 C 4.220695 4.367318 3.843091 4.414620 4.682522 31 C 3.565547 3.090521 2.553926 3.112108 3.645304 32 H 3.131689 4.459109 5.181261 6.615920 7.564965 33 H 1.081526 2.858228 3.533810 4.812074 5.838713 34 H 4.330581 2.639193 1.931185 2.516929 3.080887 35 H 4.882062 2.764161 2.165463 1.093078 2.160175 36 H 8.138519 5.719170 5.869568 4.950120 5.679323 37 H 8.624925 6.510485 6.806929 6.303858 7.043752 38 H 10.113972 8.304029 8.555231 8.274757 8.862244 39 H 8.648820 7.269469 6.960654 7.081622 7.203266 40 H 6.857624 5.127079 4.641987 4.613492 4.772067 41 H 3.893044 3.818174 2.738816 3.875537 3.820471 42 H 5.345598 6.097970 5.430692 6.173529 6.109580 43 H 4.877120 5.043948 4.688094 5.085035 5.399742 44 H 2.739805 1.091309 2.188557 2.812826 4.236300 45 H 3.312779 1.091497 2.178738 2.764252 4.187536 46 H 5.995644 4.196732 2.768776 2.164385 1.091919 47 H 6.786058 4.711301 3.502286 2.170085 1.092080 48 H 5.787718 4.240020 2.811277 2.173022 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737536 6.609162 5.702664 0.000000 20 C 3.595658 2.535436 1.474314 4.228441 0.000000 21 C 4.715902 3.024825 2.502026 3.721409 1.400894 22 C 5.973018 4.402662 3.774264 2.455102 2.421011 23 C 6.315637 5.195993 4.264346 1.438329 2.790113 24 C 5.539665 4.938887 3.764965 2.455422 2.420930 25 C 4.155426 3.758394 2.487087 3.722705 1.400266 26 C 3.861095 6.236568 5.760359 10.324601 6.780061 27 C 4.887744 7.254505 6.588930 10.604596 7.422742 28 C 6.137824 8.539372 7.938892 11.952593 8.804193 29 C 6.574852 8.973948 8.562232 12.974747 9.576890 30 C 5.853873 8.177482 7.947008 12.754533 9.093684 31 C 4.505678 6.812023 6.585282 11.493617 7.752664 32 H 6.794401 8.027891 7.129971 8.996514 7.234754 33 H 5.689534 7.596687 7.198236 11.304652 8.074381 34 H 2.498518 4.254641 3.238603 7.131620 3.837390 35 H 2.120638 4.258127 4.328279 9.804374 5.703438 36 H 3.489110 1.079825 2.209505 6.601052 2.936008 37 H 4.817905 2.735750 2.724553 4.588810 2.160535 38 H 6.862116 5.069357 4.649798 2.672808 3.405716 39 H 6.185196 5.879149 4.636418 2.673509 3.405666 40 H 3.775457 4.026337 2.685155 4.598350 2.150294 41 H 4.926464 7.183800 6.342034 9.873617 6.990635 42 H 7.640129 10.040735 9.640467 14.000277 10.650489 43 H 6.487047 8.716768 8.629849 13.627491 9.850507 44 H 3.345104 5.071497 4.942226 9.817362 6.063204 45 H 2.569436 3.921411 3.503289 8.052679 4.427170 46 H 2.756637 4.792213 4.175575 8.556105 5.070419 47 H 2.695599 4.495229 4.396666 9.427657 5.582070 48 H 3.437609 5.711968 5.399996 10.231219 6.522181 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791006 2.428475 1.398923 0.000000 25 C 2.416863 2.791650 2.407601 1.387000 0.000000 26 C 8.039671 9.088872 9.052723 7.960488 6.745002 27 C 8.742961 9.662082 9.429806 8.224191 7.130966 28 C 10.124823 11.048112 10.798535 9.574777 8.501782 29 C 10.856393 11.878722 11.758071 10.592795 9.439750 30 C 10.305015 11.424528 11.465032 10.395898 9.157501 31 C 8.941610 10.082106 10.177903 9.157469 7.889969 32 H 8.031631 8.485563 8.196443 7.411344 6.896230 33 H 9.085989 10.059186 10.122996 9.227915 8.162564 34 H 5.161018 6.046566 5.877844 4.761904 3.580816 35 H 6.797573 8.069320 8.395015 7.546222 6.170070 36 H 2.925195 4.245396 5.260720 5.278606 4.282376 37 H 1.084724 2.136003 3.387080 3.875509 3.403375 38 H 2.149671 1.084031 2.156238 3.408799 3.875634 39 H 3.875115 3.408975 2.155312 1.084138 2.150647 40 H 3.397181 3.875420 3.392466 2.145667 1.083807 41 H 8.332231 9.136723 8.770705 7.509992 6.517954 42 H 11.935816 12.948616 12.802001 11.617439 10.484510 43 H 11.011449 12.182996 12.309369 11.289534 10.019172 44 H 7.008656 8.169475 8.490027 7.733634 6.498989 45 H 5.361514 6.453488 6.740595 6.028646 4.845873 46 H 6.427413 7.413033 7.282388 6.126789 4.895305 47 H 6.781959 7.935322 8.076648 7.110654 5.798433 48 H 7.826847 8.927760 8.917562 7.806746 6.524773 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824152 2.432289 1.385550 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384696 32 H 5.540742 5.471637 6.257520 7.030313 7.084552 33 H 3.038507 3.522559 3.890567 3.874926 3.430512 34 H 3.200154 3.616441 5.002471 5.883955 5.639437 35 H 2.741850 4.021306 4.968893 5.020337 4.064567 36 H 7.287528 8.328399 9.606739 10.007791 9.164791 37 H 8.326276 9.168207 10.531867 11.147152 10.472102 38 H 10.062339 10.680494 12.066644 12.865739 12.364925 39 H 8.198452 8.280193 9.583012 10.695606 10.638828 40 H 5.936328 6.206611 7.558037 8.548113 8.358970 41 H 2.150525 1.082298 2.147180 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166140 43 H 3.410011 3.874756 3.381178 2.166664 1.083612 44 H 2.743359 3.986074 4.912568 4.963871 4.030679 45 H 3.457079 4.471197 5.688117 6.112646 5.416167 46 H 3.348623 3.696554 4.803878 5.520266 5.293129 47 H 4.008417 4.732353 5.658984 5.992661 5.437895 48 H 2.668315 3.178562 3.940604 4.284074 3.914618 31 32 33 34 35 31 C 0.000000 32 H 6.387087 0.000000 33 H 2.975621 4.164453 0.000000 34 H 4.435081 4.943918 4.908563 0.000000 35 H 2.795151 7.125474 4.727477 3.521267 0.000000 36 H 7.803568 8.848377 8.522483 5.294942 5.201027 37 H 9.090419 8.495853 9.251751 5.689571 6.804089 38 H 11.009054 9.252684 10.899660 7.070234 8.938485 39 H 9.472728 7.448148 9.512897 5.041781 8.089541 40 H 7.147516 6.505054 7.575060 2.790772 5.628702 41 H 3.371744 5.127923 4.106779 3.184374 4.515700 42 H 3.388299 7.790122 4.636850 6.936790 6.027314 43 H 2.134361 7.878956 3.949428 6.557290 4.532506 44 H 2.796476 5.164341 2.700413 3.627726 2.583766 45 H 4.097987 4.600121 3.801245 2.521764 3.093869 46 H 4.290382 7.312743 6.170803 2.632691 3.062787 47 H 4.443584 8.541668 6.760782 3.904559 2.515618 48 H 3.114274 7.776395 5.645541 3.731940 2.484142 36 37 38 39 40 36 H 0.000000 37 H 2.306213 0.000000 38 H 4.709984 2.464871 0.000000 39 H 6.292931 4.959581 4.301173 0.000000 40 H 4.751876 4.297529 4.959422 2.479882 0.000000 41 H 8.260565 8.870251 10.178145 7.461219 5.546072 42 H 11.070005 12.230253 13.939914 11.681396 9.573593 43 H 9.652039 11.092666 13.090059 11.586847 9.265092 44 H 5.957985 7.006895 8.971731 8.262657 6.071658 45 H 4.827645 5.469830 7.274664 6.601322 4.537849 46 H 5.805259 6.863075 8.440580 6.354887 4.009988 47 H 5.388802 6.970757 8.869202 7.527219 5.132075 48 H 6.710807 8.106399 9.919713 8.072547 5.681622 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957012 2.529592 0.000000 44 H 4.479968 5.961041 4.502702 0.000000 45 H 4.552111 7.167960 6.064816 1.778415 0.000000 46 H 3.525034 6.483703 6.129897 4.755640 4.375149 47 H 4.897470 6.913624 6.022620 4.918732 4.847417 48 H 3.518066 5.187052 4.626119 4.443811 4.750877 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775862 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361375 0.0722601 0.0650453 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9198496796 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000001 0.000017 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39945603. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2941. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1278 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2428. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3122 1512. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 A.U. after 4 cycles NFock= 4 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 0.000000054 -0.000003468 -0.000001449 2 9 -0.000001105 -0.000001310 -0.000000210 3 9 0.000001199 0.000003474 0.000001196 4 8 0.000000633 0.000001029 0.000000388 5 7 -0.000003114 0.000000917 0.000001407 6 7 -0.000002178 0.000001820 0.000001521 7 7 -0.000003318 0.000002306 0.000002593 8 7 0.000000416 -0.000000866 -0.000000854 9 7 0.000000973 0.000001266 -0.000000050 10 6 -0.000002507 0.000002667 0.000001718 11 6 -0.000002949 0.000000903 0.000001298 12 6 -0.000000975 -0.000000184 0.000000126 13 6 -0.000000507 -0.000000366 0.000000308 14 6 0.000001404 -0.000000640 -0.000000608 15 6 0.000001751 -0.000000964 -0.000001036 16 6 0.000000684 -0.000002217 -0.000000680 17 6 0.000000002 -0.000003122 -0.000001174 18 6 0.000000442 -0.000001702 -0.000001155 19 6 0.000001356 0.000000708 0.000000174 20 6 0.000000536 -0.000001080 -0.000000706 21 6 0.000000159 -0.000001912 -0.000000716 22 6 -0.000000004 -0.000001066 -0.000000840 23 6 0.000001051 -0.000000071 -0.000000135 24 6 0.000001093 0.000000960 -0.000000249 25 6 0.000001530 0.000000055 -0.000000345 26 6 0.000000232 0.000000464 -0.000000126 27 6 0.000000727 0.000001591 0.000000805 28 6 0.000000692 0.000002317 0.000000438 29 6 0.000000530 0.000001502 0.000000463 30 6 -0.000000328 0.000000150 0.000000490 31 6 -0.000000479 -0.000000170 -0.000000346 32 1 -0.000003167 0.000003303 0.000002560 33 1 -0.000002776 0.000001182 0.000001234 34 1 0.000000401 0.000000676 -0.000000020 35 1 0.000000227 -0.000001773 -0.000000977 36 1 -0.000000155 -0.000003827 -0.000001679 37 1 -0.000000543 -0.000002732 -0.000001025 38 1 -0.000000202 -0.000001694 -0.000000640 39 1 0.000002055 0.000001685 0.000000145 40 1 0.000001744 0.000000609 -0.000000264 41 1 0.000001006 0.000002464 0.000000761 42 1 0.000000359 0.000001860 0.000000781 43 1 -0.000000826 -0.000000382 0.000000103 44 1 -0.000002225 -0.000000987 0.000000134 45 1 -0.000001754 -0.000000761 0.000000246 46 1 0.000002761 -0.000000098 -0.000000864 47 1 0.000002733 -0.000001830 -0.000001642 48 1 0.000002359 -0.000000684 -0.000001098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003827 RMS 0.000001458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000533 RMS 0.000000131 Search for a local minimum. Step number 114 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 114 DE= 1.02D-10 DEPred=-3.90D-11 R=-2.61D+00 Trust test=-2.61D+00 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00203 0.00292 0.00319 0.00345 0.00696 Eigenvalues --- 0.00850 0.01011 0.01309 0.01516 0.01644 Eigenvalues --- 0.01743 0.01833 0.01930 0.02100 0.02109 Eigenvalues --- 0.02152 0.02162 0.02194 0.02200 0.02206 Eigenvalues --- 0.02212 0.02218 0.02228 0.02234 0.02243 Eigenvalues --- 0.02269 0.02276 0.02287 0.02333 0.02471 Eigenvalues --- 0.02490 0.02803 0.03163 0.03705 0.04568 Eigenvalues --- 0.04879 0.05168 0.05407 0.05558 0.05636 Eigenvalues --- 0.05667 0.06046 0.06707 0.06983 0.07393 Eigenvalues --- 0.08045 0.08250 0.08739 0.09594 0.12795 Eigenvalues --- 0.14671 0.15707 0.15950 0.15985 0.15987 Eigenvalues --- 0.16001 0.16005 0.16005 0.16011 0.16015 Eigenvalues --- 0.16061 0.16085 0.16274 0.17219 0.17706 Eigenvalues --- 0.18909 0.20373 0.22006 0.22027 0.22164 Eigenvalues --- 0.22816 0.22977 0.23502 0.23841 0.24178 Eigenvalues --- 0.24535 0.24664 0.24969 0.24974 0.25004 Eigenvalues --- 0.25138 0.25756 0.25914 0.26495 0.28151 Eigenvalues --- 0.29382 0.29550 0.30217 0.31339 0.31632 Eigenvalues --- 0.33360 0.34332 0.34537 0.34644 0.34686 Eigenvalues --- 0.34754 0.35019 0.35059 0.35460 0.35491 Eigenvalues --- 0.35508 0.35550 0.35575 0.35600 0.35687 Eigenvalues --- 0.35765 0.35904 0.36116 0.36493 0.38237 Eigenvalues --- 0.38685 0.40062 0.40595 0.42589 0.42697 Eigenvalues --- 0.43357 0.44304 0.45837 0.46280 0.46701 Eigenvalues --- 0.46970 0.47199 0.47397 0.47813 0.47968 Eigenvalues --- 0.48169 0.50010 0.50577 0.52491 0.52810 Eigenvalues --- 0.53609 0.54368 0.54482 0.56911 0.60116 Eigenvalues --- 0.65139 0.68865 1.31176 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-2.57312570D-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: 0.47092 0.52908 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002148 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 -0.00000 0.00000 3.27811 R2 3.24509 -0.00000 0.00000 0.00000 0.00000 3.24509 R3 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R4 2.53827 -0.00000 -0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 -0.00000 0.00000 0.00000 0.00000 2.65472 R6 1.84069 -0.00000 0.00000 -0.00000 0.00000 1.84069 R7 2.54744 0.00000 0.00000 0.00000 0.00000 2.54744 R8 2.54279 -0.00000 -0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 -0.00000 -0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R11 2.56916 -0.00000 -0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 -0.00000 -0.00000 -0.00000 -0.00000 2.45928 R14 2.61010 -0.00000 -0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 -0.00000 -0.00000 -0.00000 -0.00000 2.18792 R16 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R17 2.04379 0.00000 0.00000 0.00000 0.00000 2.04379 R18 2.92940 -0.00000 0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.94809 -0.00000 -0.00000 -0.00000 -0.00000 2.94809 R22 2.87996 0.00000 0.00000 0.00000 0.00000 2.87996 R23 2.89993 0.00000 0.00000 0.00000 0.00000 2.89993 R24 2.84705 0.00000 0.00000 0.00000 0.00000 2.84705 R25 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 R26 2.06343 0.00000 0.00000 0.00000 0.00000 2.06343 R27 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58320 0.00000 0.00000 0.00000 0.00000 2.58320 R30 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R31 2.78605 -0.00000 -0.00000 -0.00000 -0.00000 2.78605 R32 2.71805 -0.00000 -0.00000 0.00000 -0.00000 2.71805 R33 2.64731 0.00000 0.00000 -0.00000 -0.00000 2.64731 R34 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R35 2.61895 -0.00000 -0.00000 -0.00000 -0.00000 2.61895 R36 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R37 2.64540 0.00000 -0.00000 0.00000 0.00000 2.64540 R38 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R39 2.64358 0.00000 -0.00000 0.00000 0.00000 2.64358 R40 2.62105 -0.00000 -0.00000 -0.00000 -0.00000 2.62105 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 0.00000 -0.00000 0.00000 0.00000 2.04810 R43 2.63477 -0.00000 -0.00000 -0.00000 -0.00000 2.63477 R44 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R45 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R46 2.04525 -0.00000 -0.00000 -0.00000 -0.00000 2.04525 R47 2.61831 -0.00000 -0.00000 -0.00000 -0.00000 2.61831 R48 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R49 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61670 -0.00000 -0.00000 -0.00000 -0.00000 2.61669 R51 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 A1 1.56220 0.00000 0.00000 0.00000 0.00000 1.56221 A2 1.87020 -0.00000 -0.00000 -0.00000 -0.00000 1.87019 A3 1.91396 -0.00000 -0.00000 -0.00000 -0.00000 1.91396 A4 2.11010 0.00000 0.00000 0.00000 0.00000 2.11010 A5 2.25696 -0.00000 -0.00000 -0.00000 -0.00000 2.25696 A6 1.79034 0.00000 0.00000 0.00000 0.00000 1.79034 A7 1.78701 0.00000 0.00000 0.00000 0.00000 1.78701 A8 1.95473 0.00000 0.00000 0.00000 0.00000 1.95473 A9 2.00678 -0.00000 -0.00000 -0.00000 -0.00000 2.00678 A10 2.12408 0.00000 -0.00000 -0.00000 -0.00000 2.12408 A11 2.15231 0.00000 0.00000 0.00000 0.00000 2.15231 A12 1.92665 -0.00000 -0.00000 -0.00000 -0.00000 1.92665 A13 2.14307 0.00000 0.00000 0.00000 0.00000 2.14307 A14 2.21343 -0.00000 -0.00000 -0.00000 -0.00000 2.21343 A15 1.94488 0.00000 0.00000 0.00000 0.00000 1.94488 A16 1.90357 0.00000 0.00000 -0.00000 0.00000 1.90357 A17 1.85871 0.00000 0.00000 0.00000 0.00000 1.85871 A18 1.93203 -0.00000 -0.00000 -0.00000 -0.00000 1.93203 A19 1.91832 0.00000 -0.00000 -0.00000 -0.00000 1.91832 A20 1.90455 0.00000 -0.00000 -0.00000 -0.00000 1.90455 A21 1.91323 0.00000 0.00000 0.00000 0.00000 1.91323 A22 1.93146 -0.00000 0.00000 0.00000 0.00000 1.93146 A23 1.86668 0.00000 -0.00000 -0.00000 -0.00000 1.86668 A24 1.92012 0.00000 -0.00000 -0.00000 -0.00000 1.92012 A25 1.90626 -0.00000 0.00000 0.00000 0.00000 1.90626 A26 1.92525 -0.00000 -0.00000 -0.00000 -0.00000 1.92525 A27 1.93770 -0.00000 0.00000 0.00000 0.00000 1.93770 A28 1.92766 0.00000 0.00000 0.00000 0.00000 1.92767 A29 1.88702 -0.00000 -0.00000 -0.00000 -0.00000 1.88702 A30 1.91088 -0.00000 -0.00000 -0.00000 -0.00000 1.91087 A31 1.91011 0.00000 0.00000 0.00000 0.00000 1.91011 A32 1.88964 0.00000 0.00000 0.00000 0.00000 1.88964 A33 1.91705 -0.00000 -0.00000 -0.00000 -0.00000 1.91705 A34 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A35 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A36 1.90015 0.00000 0.00000 0.00000 0.00000 1.90015 A37 1.89871 -0.00000 -0.00000 -0.00000 -0.00000 1.89871 A38 1.89408 -0.00000 0.00000 0.00000 0.00000 1.89408 A39 1.98777 -0.00000 -0.00000 -0.00000 -0.00000 1.98777 A40 2.13580 0.00000 -0.00000 0.00000 0.00000 2.13580 A41 2.15943 -0.00000 0.00000 -0.00000 0.00000 2.15943 A42 1.92602 -0.00000 -0.00000 -0.00000 -0.00000 1.92602 A43 2.11004 0.00000 -0.00000 0.00000 -0.00000 2.11004 A44 2.24687 0.00000 0.00000 0.00000 0.00000 2.24687 A45 1.99397 0.00000 -0.00000 0.00000 0.00000 1.99397 A46 2.08477 -0.00000 -0.00000 -0.00000 -0.00000 2.08477 A47 2.20435 -0.00000 0.00000 -0.00000 0.00000 2.20435 A48 2.11088 -0.00000 -0.00000 -0.00000 -0.00000 2.11087 A49 2.09071 0.00000 0.00000 -0.00000 0.00000 2.09071 A50 2.08160 0.00000 -0.00000 0.00000 -0.00000 2.08160 A51 2.10532 -0.00000 0.00000 0.00000 0.00000 2.10532 A52 2.09789 0.00000 0.00000 0.00000 0.00000 2.09789 A53 2.07982 -0.00000 -0.00000 -0.00000 -0.00000 2.07982 A54 2.08665 0.00000 0.00000 0.00000 0.00000 2.08665 A55 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-0.00000 -0.00000 -0.00135 D116 3.13938 -0.00000 -0.00000 -0.00000 -0.00000 3.13938 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D119 -3.14066 -0.00000 -0.00000 0.00000 0.00000 -3.14066 D120 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 D121 3.13044 -0.00000 -0.00000 -0.00000 -0.00000 3.13044 D122 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D123 -0.01003 -0.00000 -0.00000 -0.00000 -0.00000 -0.01003 D124 -3.13907 0.00000 0.00000 0.00000 0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-4.790393D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963041 7.943675 6.660943 2 9 0 -2.017631 10.800362 2.891126 3 9 0 2.343941 9.541050 -0.062668 4 8 0 1.107476 8.410679 4.434447 5 7 0 1.136132 11.165389 5.059630 6 7 0 2.178842 10.894606 5.869978 7 7 0 2.712376 12.542420 4.419275 8 7 0 -0.481837 7.355684 6.489839 9 7 0 3.710781 4.229986 12.044742 10 6 0 3.096907 11.744552 5.450726 11 6 0 1.473309 12.143715 4.199516 12 6 0 -0.086404 10.390975 5.135927 13 6 0 -0.045352 9.171867 4.179309 14 6 0 -1.329315 8.305105 4.363560 15 6 0 -1.300512 7.076306 3.444785 16 6 0 -1.461610 7.858339 5.796294 17 6 0 -2.194834 7.254295 8.033344 18 6 0 -0.875554 7.013308 7.768703 19 6 0 2.937350 4.702950 11.324597 20 6 0 0.107872 6.426479 8.697199 21 6 0 -0.142368 6.376837 10.074668 22 6 0 0.779909 5.809704 10.939798 23 6 0 1.975695 5.289820 10.430397 24 6 0 2.242043 5.342045 9.058056 25 6 0 1.310260 5.908255 8.200761 26 6 0 0.057532 9.665802 2.741240 27 6 0 1.171742 9.358338 1.961519 28 6 0 1.260278 9.850211 0.668268 29 6 0 0.278761 10.647979 0.102637 30 6 0 -0.837667 10.960969 0.871636 31 6 0 -0.925918 10.468046 2.162612 32 1 0 4.074858 11.795210 5.907722 33 1 0 0.791909 12.527195 3.452298 34 1 0 0.984180 7.984366 5.301529 35 1 0 -2.195662 8.924058 4.116258 36 1 0 -2.751484 7.048909 8.935551 37 1 0 -1.056031 6.799322 10.478836 38 1 0 0.585284 5.774345 12.005628 39 1 0 3.171085 4.938313 8.671745 40 1 0 1.505817 5.946491 7.135428 41 1 0 1.964103 8.743482 2.368317 42 1 0 0.391098 11.011751 -0.911542 43 1 0 -1.638648 11.580992 0.486647 44 1 0 -0.933331 11.037673 4.900446 45 1 0 -0.173312 10.049980 6.169143 46 1 0 -0.411187 6.478180 3.653671 47 1 0 -2.187122 6.460152 3.608849 48 1 0 -1.280080 7.382841 2.396574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823483 0.000000 3 F 8.713358 5.416095 0.000000 4 O 4.663099 4.225958 4.799023 0.000000 5 N 5.454068 3.844721 5.507741 2.824907 0.000000 6 N 5.981018 5.147118 6.087336 3.062428 1.348047 7 N 7.640935 5.267160 5.406642 4.432518 2.188793 8 N 2.555657 5.212985 7.462989 2.804206 4.379175 9 N 9.344339 12.640144 13.291539 9.064876 10.174498 10 C 7.254947 5.796684 5.984972 4.013149 2.081592 11 C 6.586361 3.962719 5.069327 3.758268 1.345588 12 C 4.073081 2.989376 5.801236 2.416401 1.449184 13 C 4.022421 2.863791 4.882559 1.404818 2.478910 14 C 2.842123 2.977944 5.883185 2.440107 3.839813 15 C 3.722902 3.832675 5.626654 2.925473 5.026486 16 C 1.734703 4.171889 7.186179 2.959715 4.269369 17 C 1.717227 6.248872 9.559034 5.019416 5.935904 18 C 2.539747 6.279879 8.836572 4.123387 5.350302 19 C 8.189418 11.526218 12.386652 8.035537 9.179178 20 C 3.984812 7.573580 9.562208 4.807007 6.061888 21 C 4.697306 8.642191 10.906858 6.124600 7.050915 22 C 6.072240 9.874919 11.722772 7.013698 7.961572 23 C 6.755948 10.156444 11.327532 6.815056 8.004518 24 C 6.293451 9.271952 10.041396 5.664056 7.149950 25 C 4.977457 7.949830 9.085700 4.526408 6.126539 26 C 5.239624 2.369810 3.620101 2.354711 2.964299 27 C 6.417342 3.621561 2.346225 2.649067 3.586780 28 C 7.575187 4.072907 1.343195 4.034811 4.585757 29 C 7.799610 3.615565 2.348954 4.945387 5.057131 30 C 6.865666 2.344451 3.607177 4.793869 4.634325 31 C 5.545927 1.353885 4.062410 3.678136 3.623680 32 H 8.058144 6.870808 6.612327 4.736132 3.122827 33 H 6.738227 3.345202 4.866297 4.243807 2.134601 34 H 4.174951 4.769775 5.748637 0.974051 3.193824 35 H 2.832922 2.247924 6.200976 3.357905 4.124848 36 H 2.453407 7.151715 10.636827 6.083251 6.861613 37 H 4.418431 8.631706 11.410530 6.619054 7.296295 38 H 6.772168 10.728941 12.764197 8.034036 8.809862 39 H 7.120605 9.731493 9.907539 5.854102 7.480968 40 H 4.917781 7.347711 8.089245 3.677798 5.628720 41 H 6.583546 4.512016 2.586519 2.261296 3.714072 42 H 8.832094 4.506323 2.587884 5.988186 6.019433 43 H 7.287388 2.556273 4.508229 5.759966 5.365101 44 H 4.097791 2.295515 6.132935 3.359039 2.079502 45 H 3.530010 3.835360 6.740255 2.708670 2.046900 46 H 4.207531 4.673692 5.548250 2.578856 5.132333 47 H 3.481117 4.402417 6.595642 3.916701 5.940373 48 H 4.618630 3.531007 4.882547 3.302999 5.218967 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470729 6.433698 0.000000 9 N 9.213670 11.324359 7.629219 0.000000 10 C 1.319479 1.359539 5.757546 10.016316 0.000000 11 C 2.201929 1.320056 5.656272 11.365780 2.088283 12 C 2.433889 3.602149 3.347004 10.005405 3.473434 13 C 3.282259 4.361567 2.971126 10.019768 4.255467 14 C 4.613239 5.856040 2.478040 10.050359 5.709918 15 C 5.706740 6.850643 3.165539 10.352480 6.719644 16 C 4.741016 6.423313 1.301393 8.886039 6.000179 17 C 6.087779 8.068858 2.308039 7.753325 7.405055 18 C 5.291405 7.393442 1.381204 6.860457 6.598343 19 C 8.286423 10.449467 6.488660 1.157800 9.171259 20 C 5.678578 7.904986 2.466499 5.386240 6.910558 21 C 6.593760 8.840104 3.731538 4.830830 7.790129 22 C 7.315485 9.569802 4.876903 3.508051 8.409567 23 C 7.228577 9.448624 5.082839 2.596128 8.229083 24 C 6.403029 8.578164 4.250882 3.509153 7.398360 25 C 5.572314 7.763872 2.869480 4.832730 6.694562 26 C 3.974785 4.258982 4.436165 11.377586 4.571686 27 C 4.318613 4.307261 5.220214 11.593882 4.644873 28 C 5.384450 4.840107 6.568739 12.923469 5.462018 29 C 6.077281 5.305163 7.225930 13.985108 6.143816 30 C 5.838420 5.262085 6.684977 13.814225 6.087934 31 C 4.854488 4.757388 5.348729 12.572544 5.350167 32 H 2.099379 2.151779 6.388406 9.748240 1.080648 33 H 3.230186 2.150226 6.131363 12.296080 3.149486 34 H 3.196850 4.953876 1.989103 8.185392 4.315655 35 H 5.108315 6.105178 3.321278 10.944462 6.143882 36 H 6.963853 8.968232 3.350659 7.705470 8.270233 37 H 6.962566 9.159822 4.068333 5.637025 8.184381 38 H 8.148786 10.386727 5.836378 3.486446 9.215116 39 H 6.656716 8.724469 4.893693 3.488568 7.530296 40 H 5.151521 7.234607 2.520590 5.648860 6.243981 41 H 4.115224 4.381582 4.989544 10.819229 4.448697 42 H 7.014183 6.012395 8.301162 14.995930 6.952471 43 H 6.635104 5.943174 7.431673 14.705211 6.862530 44 H 3.262833 3.973282 4.035723 10.906573 4.128596 45 H 2.517046 4.195413 2.730799 9.136803 3.752603 46 H 5.578985 6.864240 2.969655 9.615355 6.578054 47 H 6.621082 7.852124 3.465556 10.532008 7.696646 48 H 6.030022 6.830247 4.170462 11.310895 6.892777 11 12 13 14 15 11 C 0.000000 12 C 2.526196 0.000000 13 C 3.337456 1.550170 0.000000 14 C 4.755684 2.547985 1.560060 0.000000 15 C 5.826005 3.914211 2.550751 1.534577 0.000000 16 C 5.433957 2.956606 2.519084 1.506594 2.483369 17 C 7.215257 4.762274 4.811542 3.914158 4.678286 18 C 6.676625 4.354641 4.269937 3.670100 4.345207 19 C 10.405536 8.932880 8.939959 8.923899 9.256550 20 C 7.401375 5.332694 5.288853 4.937121 5.476648 21 C 8.389559 6.364558 6.525095 6.143599 6.766528 22 C 9.275338 7.444693 7.595354 7.343211 7.880840 23 C 9.276429 7.635800 7.630925 7.538006 7.919838 24 C 8.393991 6.804150 6.610740 6.600955 6.860479 25 C 7.410634 5.607018 5.353590 5.237972 5.549755 26 C 3.204847 2.506216 1.524008 2.531159 3.007449 27 C 3.585790 3.567371 2.536667 3.624139 3.676927 28 C 4.216071 4.697441 3.806866 4.769542 4.686283 29 C 4.522011 5.053059 4.347782 5.121565 5.140127 30 C 4.220697 4.367318 3.843092 4.414620 4.682514 31 C 3.565548 3.090522 2.553927 3.112108 3.645297 32 H 3.131690 4.459109 5.181261 6.615917 7.564967 33 H 1.081526 2.858230 3.533804 4.812071 5.838705 34 H 4.330573 2.639193 1.931184 2.516926 3.080891 35 H 4.882056 2.764152 2.165461 1.093078 2.160175 36 H 8.138547 5.719196 5.869578 4.950121 5.679312 37 H 8.624961 6.510516 6.806944 6.303861 7.043746 38 H 10.113993 8.304049 8.555240 8.274759 8.862244 39 H 8.648762 7.269440 6.960634 7.081620 7.203284 40 H 6.857566 5.127046 4.641962 4.613489 4.772086 41 H 3.893038 3.818177 2.738816 3.875535 3.820468 42 H 5.345599 6.097971 5.430693 6.173529 6.109572 43 H 4.877123 5.043948 4.688095 5.085035 5.399733 44 H 2.739808 1.091309 2.188556 2.812823 4.236295 45 H 3.312781 1.091497 2.178737 2.764246 4.187534 46 H 5.995627 4.196728 2.768769 2.164384 1.091919 47 H 6.786053 4.711300 3.502285 2.170086 1.092080 48 H 5.787717 4.240022 2.811283 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737536 6.609162 5.702664 0.000000 20 C 3.595657 2.535436 1.474314 4.228441 0.000000 21 C 4.715902 3.024823 2.502026 3.721409 1.400894 22 C 5.973019 4.402660 3.774263 2.455102 2.421011 23 C 6.315637 5.195993 4.264346 1.438329 2.790113 24 C 5.539664 4.938888 3.764965 2.455422 2.420930 25 C 4.155425 3.758396 2.487087 3.722705 1.400266 26 C 3.861097 6.236576 5.760361 10.324595 6.780059 27 C 4.887743 7.254508 6.588928 10.604585 7.422735 28 C 6.137823 8.539375 7.938890 11.952582 8.804187 29 C 6.574854 8.973955 8.562233 12.974738 9.576887 30 C 5.853877 8.177493 7.947012 12.754527 9.093684 31 C 4.505683 6.812036 6.585287 11.493613 7.752665 32 H 6.794399 8.027902 7.129966 8.996478 7.234738 33 H 5.689541 7.596715 7.198245 11.304637 8.074381 34 H 2.498513 4.254638 3.238597 7.131613 3.837383 35 H 2.120639 4.258130 4.328280 9.804373 5.703437 36 H 3.489110 1.079825 2.209506 6.601052 2.936009 37 H 4.817906 2.735746 2.724552 4.588810 2.160535 38 H 6.862117 5.069354 4.649797 2.672808 3.405716 39 H 6.185195 5.879151 4.636419 2.673509 3.405666 40 H 3.775456 4.026341 2.685156 4.598349 2.150295 41 H 4.926460 7.183798 6.342028 9.873604 6.990625 42 H 7.640131 10.040742 9.640467 14.000267 10.650486 43 H 6.487051 8.716782 8.629855 13.627486 9.850508 44 H 3.345113 5.071526 4.942241 9.817362 6.063212 45 H 2.569439 3.921434 3.503300 8.052680 4.427176 46 H 2.756639 4.792211 4.175582 8.556122 5.070431 47 H 2.695591 4.495206 4.396655 9.427658 5.582064 48 H 3.437608 5.711959 5.399997 10.231233 6.522187 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428475 1.398923 0.000000 25 C 2.416863 2.791650 2.407601 1.387000 0.000000 26 C 8.039677 9.088876 9.052718 7.960473 6.744987 27 C 8.742964 9.662082 9.429797 8.224171 7.130946 28 C 10.124826 11.048112 10.798525 9.574757 8.501763 29 C 10.856399 11.878725 11.758064 10.592778 9.439734 30 C 10.305024 11.424534 11.465028 10.395884 9.157488 31 C 8.941620 10.082112 10.177900 9.157457 7.889958 32 H 8.031638 8.485562 8.196412 7.411286 6.896178 33 H 9.086009 10.059199 10.122984 9.227881 8.162533 34 H 5.161019 6.046566 5.877837 4.761888 3.580798 35 H 6.797573 8.069320 8.395014 7.546219 6.170067 36 H 2.925193 4.245394 5.260721 5.278608 4.282380 37 H 1.084724 2.136002 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875115 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392466 2.145666 1.083807 41 H 8.332231 9.136720 8.770692 7.509969 6.517931 42 H 11.935821 12.948619 12.801993 11.617421 10.484493 43 H 11.011459 12.183003 12.309366 11.289521 10.019160 44 H 7.008679 8.169493 8.490030 7.733621 6.498977 45 H 5.361535 6.453504 6.740596 6.028632 4.845858 46 H 6.427420 7.413043 7.282404 6.126810 4.895326 47 H 6.781945 7.935312 8.076648 7.110663 5.798442 48 H 7.826849 8.927766 8.917574 7.806763 6.524788 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540749 5.471649 6.257536 7.030327 7.084562 33 H 3.038500 3.522548 3.890557 3.874919 3.430510 34 H 3.200153 3.616441 5.002471 5.883955 5.639437 35 H 2.741851 4.021307 4.968895 5.020341 4.064570 36 H 7.287537 8.328403 9.606743 10.007800 9.164805 37 H 8.326291 9.168218 10.531878 11.147167 10.472120 38 H 10.062348 10.680499 12.066650 12.865747 12.364936 39 H 8.198430 8.280165 9.582984 10.695580 10.638806 40 H 5.936302 6.206580 7.558007 8.548087 8.358947 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166665 1.083613 44 H 2.743358 3.986074 4.912568 4.963869 4.030676 45 H 3.457080 4.471201 5.688121 6.112648 5.416166 46 H 3.348605 3.696532 4.803855 5.520244 5.293109 47 H 4.008417 4.732350 5.658982 5.992661 5.437897 48 H 2.668316 3.178567 3.940606 4.284070 3.914609 31 32 33 34 35 31 C 0.000000 32 H 6.387095 0.000000 33 H 2.975620 4.164453 0.000000 34 H 4.435081 4.943915 4.908556 0.000000 35 H 2.795153 7.125468 4.727475 3.521262 0.000000 36 H 7.803583 8.848394 8.522518 5.294940 5.201030 37 H 9.090438 8.495882 9.251792 5.689579 6.804092 38 H 11.009066 9.252697 10.899685 7.070238 8.938486 39 H 9.472708 7.448065 9.512846 5.041760 8.089537 40 H 7.147495 6.504979 7.575009 2.790739 5.628698 41 H 3.371744 5.127934 4.106766 3.184373 4.515700 42 H 3.388299 7.790138 4.636843 6.936790 6.027318 43 H 2.134360 7.878966 3.949429 6.557289 4.532509 44 H 2.796474 5.164342 2.700419 3.627727 2.583756 45 H 4.097986 4.600122 3.801249 2.521766 3.093855 46 H 4.290365 7.312739 6.170783 2.632694 3.062786 47 H 4.443585 8.541666 6.760779 3.904555 2.515625 48 H 3.114266 7.776408 5.645535 3.731953 2.484140 36 37 38 39 40 36 H 0.000000 37 H 2.306205 0.000000 38 H 4.709980 2.464871 0.000000 39 H 6.292935 4.959581 4.301173 0.000000 40 H 4.751882 4.297530 4.959422 2.479881 0.000000 41 H 8.260563 8.870258 10.178147 7.461188 5.546037 42 H 11.070014 12.230268 13.939922 11.681369 9.573567 43 H 9.652055 11.092685 13.090071 11.586827 9.265072 44 H 5.958019 7.006933 8.971757 8.262634 6.071632 45 H 4.827672 5.469865 7.274688 6.601299 4.537818 46 H 5.805254 6.863077 8.440588 6.354913 4.010015 47 H 5.388775 6.970734 8.869187 7.527237 5.132095 48 H 6.710795 8.106397 9.919717 8.072569 5.681643 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529593 0.000000 44 H 4.479968 5.961040 4.502698 0.000000 45 H 4.552115 7.167961 6.064814 1.778415 0.000000 46 H 3.525015 6.483680 6.129877 4.755634 4.375149 47 H 4.897467 6.913625 6.022622 4.918730 4.847412 48 H 3.518077 5.187047 4.626106 4.443805 4.750878 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361370 0.0722602 0.0650453 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9197609698 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000001 -0.000008 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2795. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1278 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2795. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2787 2668. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 -0.000000023 -0.000003346 -0.000001527 2 9 -0.000001032 -0.000001420 -0.000000324 3 9 0.000001319 0.000003435 0.000001146 4 8 0.000000519 0.000001055 0.000000246 5 7 -0.000002154 0.000000830 0.000001061 6 7 -0.000002376 0.000001586 0.000001456 7 7 -0.000003335 0.000002512 0.000002032 8 7 0.000000619 -0.000001067 -0.000000628 9 7 0.000001256 0.000001189 0.000000206 10 6 -0.000002996 0.000002476 0.000002162 11 6 -0.000002764 0.000001472 0.000001488 12 6 -0.000001648 -0.000000228 0.000000403 13 6 0.000000023 -0.000000027 -0.000000002 14 6 0.000000579 -0.000001261 -0.000000763 15 6 0.000002171 -0.000000952 -0.000001139 16 6 0.000000528 -0.000001721 -0.000000957 17 6 0.000000203 -0.000003070 -0.000001448 18 6 0.000000441 -0.000001796 -0.000000861 19 6 0.000001009 0.000000751 -0.000000099 20 6 0.000000594 -0.000001123 -0.000000790 21 6 0.000000085 -0.000001802 -0.000000805 22 6 0.000000207 -0.000001166 -0.000000583 23 6 0.000000944 0.000000072 -0.000000290 24 6 0.000001461 0.000000713 -0.000000072 25 6 0.000001229 0.000000156 -0.000000300 26 6 0.000000076 0.000000522 0.000000231 27 6 0.000000641 0.000001795 0.000000601 28 6 0.000000844 0.000002198 0.000000735 29 6 0.000000237 0.000001486 0.000000613 30 6 -0.000000369 0.000000258 0.000000203 31 6 -0.000000406 -0.000000216 0.000000046 32 1 -0.000003176 0.000003311 0.000002489 33 1 -0.000002834 0.000000961 0.000001366 34 1 0.000000560 0.000000627 0.000000150 35 1 0.000000191 -0.000001922 -0.000000915 36 1 -0.000000116 -0.000003815 -0.000001706 37 1 -0.000000497 -0.000002738 -0.000001060 38 1 -0.000000186 -0.000001656 -0.000000699 39 1 0.000001954 0.000001695 0.000000144 40 1 0.000001694 0.000000590 -0.000000247 41 1 0.000001083 0.000002378 0.000000734 42 1 0.000000350 0.000001886 0.000000725 43 1 -0.000000740 -0.000000388 0.000000055 44 1 -0.000002064 -0.000001011 0.000000217 45 1 -0.000001681 -0.000000686 0.000000203 46 1 0.000002617 -0.000000162 -0.000000890 47 1 0.000002662 -0.000001781 -0.000001631 48 1 0.000002302 -0.000000596 -0.000000978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003815 RMS 0.000001442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000102 RMS 0.000000022 Search for a local minimum. Step number 115 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 115 DE= -3.87D-11 DEPred=-4.79D-11 R= 8.07D-01 Trust test= 8.07D-01 RLast= 8.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00197 0.00298 0.00345 0.00426 0.00696 Eigenvalues --- 0.00846 0.01016 0.01317 0.01492 0.01646 Eigenvalues --- 0.01748 0.01832 0.01929 0.02101 0.02112 Eigenvalues --- 0.02153 0.02162 0.02195 0.02200 0.02205 Eigenvalues --- 0.02212 0.02220 0.02228 0.02234 0.02243 Eigenvalues --- 0.02269 0.02276 0.02288 0.02334 0.02472 Eigenvalues --- 0.02491 0.02806 0.03170 0.03699 0.04570 Eigenvalues --- 0.04887 0.05178 0.05398 0.05520 0.05621 Eigenvalues --- 0.05668 0.06047 0.06711 0.06962 0.07326 Eigenvalues --- 0.08001 0.08247 0.08720 0.09542 0.12767 Eigenvalues --- 0.15037 0.15698 0.15948 0.15984 0.15987 Eigenvalues --- 0.16001 0.16005 0.16005 0.16010 0.16015 Eigenvalues --- 0.16050 0.16086 0.16262 0.17220 0.17788 Eigenvalues --- 0.18971 0.20204 0.21967 0.22032 0.22183 Eigenvalues --- 0.22969 0.22996 0.23489 0.23819 0.24207 Eigenvalues --- 0.24538 0.24658 0.24961 0.24977 0.25003 Eigenvalues --- 0.25190 0.25734 0.25915 0.26431 0.28025 Eigenvalues --- 0.29385 0.29548 0.30294 0.31242 0.31679 Eigenvalues --- 0.33339 0.34318 0.34536 0.34641 0.34694 Eigenvalues --- 0.34766 0.35022 0.35046 0.35456 0.35492 Eigenvalues --- 0.35519 0.35548 0.35569 0.35601 0.35711 Eigenvalues --- 0.35765 0.35894 0.36123 0.36487 0.38262 Eigenvalues --- 0.38644 0.39919 0.40578 0.42586 0.42758 Eigenvalues --- 0.43343 0.44173 0.45838 0.46295 0.46716 Eigenvalues --- 0.46978 0.47166 0.47367 0.47794 0.47836 Eigenvalues --- 0.48115 0.49551 0.50568 0.52726 0.52838 Eigenvalues --- 0.53548 0.54186 0.54482 0.56863 0.60136 Eigenvalues --- 0.65100 0.68664 1.31034 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-1.07607388D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96824805D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001398 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 0.00000 0.00000 3.27811 R2 3.24509 0.00000 0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R4 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 -0.00000 0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 0.00000 0.00000 0.00000 0.00000 1.84069 R7 2.54744 -0.00000 0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 0.00000 0.00000 0.00000 0.00000 2.54279 R9 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 -0.00000 0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R12 2.49454 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 0.00000 0.00000 -0.00000 -0.00000 2.45928 R14 2.61010 -0.00000 0.00000 0.00000 0.00000 2.61010 R15 2.18792 0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R17 2.04379 -0.00000 0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 0.00000 0.00000 0.00000 0.00000 2.92940 R19 2.06227 -0.00000 0.00000 -0.00000 -0.00000 2.06227 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.94809 0.00000 0.00000 0.00000 0.00000 2.94809 R22 2.87996 -0.00000 0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 0.00000 0.00000 0.00000 0.00000 2.89993 R24 2.84705 -0.00000 0.00000 0.00000 0.00000 2.84705 R25 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 R26 2.06343 -0.00000 0.00000 0.00000 0.00000 2.06343 R27 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R28 2.06416 -0.00000 0.00000 -0.00000 -0.00000 2.06416 R29 2.58320 -0.00000 0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R31 2.78605 -0.00000 0.00000 -0.00000 -0.00000 2.78605 R32 2.71805 -0.00000 0.00000 -0.00000 -0.00000 2.71805 R33 2.64731 0.00000 0.00000 0.00000 0.00000 2.64731 R34 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R35 2.61895 -0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04983 0.00000 0.00000 -0.00000 -0.00000 2.04983 R37 2.64540 -0.00000 0.00000 0.00000 0.00000 2.64540 R38 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 R39 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R40 2.62105 -0.00000 0.00000 0.00000 0.00000 2.62105 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63477 -0.00000 0.00000 -0.00000 -0.00000 2.63477 R44 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R45 2.62003 -0.00000 0.00000 0.00000 0.00000 2.62003 R46 2.04525 0.00000 0.00000 0.00000 0.00000 2.04525 R47 2.61831 0.00000 0.00000 0.00000 0.00000 2.61831 R48 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61669 0.00000 0.00000 0.00000 0.00000 2.61669 R51 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 A1 1.56221 -0.00000 0.00000 -0.00000 -0.00000 1.56220 A2 1.87019 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 0.000085 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.774240D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963042 7.943678 6.660946 2 9 0 -2.017630 10.800366 2.891126 3 9 0 2.343937 9.541040 -0.062671 4 8 0 1.107475 8.410678 4.434447 5 7 0 1.136137 11.165388 5.059627 6 7 0 2.178844 10.894608 5.869980 7 7 0 2.712384 12.542413 4.419270 8 7 0 -0.481838 7.355687 6.489842 9 7 0 3.710784 4.229988 12.044741 10 6 0 3.096911 11.744551 5.450726 11 6 0 1.473317 12.143709 4.199509 12 6 0 -0.086401 10.390976 5.135926 13 6 0 -0.045352 9.171868 4.179309 14 6 0 -1.329317 8.305109 4.363563 15 6 0 -1.300520 7.076310 3.444787 16 6 0 -1.461611 7.858343 5.796296 17 6 0 -2.194835 7.254297 8.033346 18 6 0 -0.875555 7.013310 7.768705 19 6 0 2.937351 4.702951 11.324596 20 6 0 0.107872 6.426480 8.697200 21 6 0 -0.142380 6.376813 10.074666 22 6 0 0.779898 5.809680 10.939795 23 6 0 1.975696 5.289821 10.430397 24 6 0 2.242055 5.342071 9.058060 25 6 0 1.310272 5.908280 8.200765 26 6 0 0.057532 9.665801 2.741240 27 6 0 1.171739 9.358333 1.961518 28 6 0 1.260275 9.850204 0.668266 29 6 0 0.278760 10.647974 0.102636 30 6 0 -0.837667 10.960968 0.871635 31 6 0 -0.925918 10.468046 2.162611 32 1 0 4.074861 11.795211 5.907725 33 1 0 0.791920 12.527185 3.452287 34 1 0 0.984178 7.984365 5.301529 35 1 0 -2.195663 8.924065 4.116262 36 1 0 -2.751486 7.048910 8.935553 37 1 0 -1.056052 6.799278 10.478834 38 1 0 0.585265 5.774302 12.005623 39 1 0 3.171106 4.938358 8.671750 40 1 0 1.505837 5.946535 7.135434 41 1 0 1.964099 8.743476 2.368316 42 1 0 0.391097 11.011745 -0.911544 43 1 0 -1.638647 11.580993 0.486646 44 1 0 -0.933327 11.037676 4.900447 45 1 0 -0.173308 10.049982 6.169143 46 1 0 -0.411194 6.478183 3.653670 47 1 0 -2.187129 6.460158 3.608853 48 1 0 -1.280091 7.382846 2.396575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823486 0.000000 3 F 8.713358 5.416095 0.000000 4 O 4.663099 4.225958 4.799023 0.000000 5 N 5.454072 3.844721 5.507742 2.824906 0.000000 6 N 5.981020 5.147119 6.087343 3.062433 1.348047 7 N 7.640938 5.267161 5.406643 4.432516 2.188793 8 N 2.555657 5.212986 7.462988 2.804206 4.379175 9 N 9.344340 12.640144 13.291537 9.064875 10.174497 10 C 7.254950 5.796686 5.984979 4.013152 2.081592 11 C 6.586366 3.962719 5.069323 3.758265 1.345588 12 C 4.073084 2.989376 5.801237 2.416401 1.449184 13 C 4.022423 2.863791 4.882559 1.404818 2.478910 14 C 2.842122 2.977944 5.883185 2.440107 3.839813 15 C 3.722900 3.832673 5.626653 2.925475 5.026486 16 C 1.734703 4.171890 7.186178 2.959715 4.269370 17 C 1.717227 6.248874 9.559034 5.019416 5.935908 18 C 2.539747 6.279881 8.836571 4.123387 5.350304 19 C 8.189419 11.526219 12.386650 8.035537 9.179177 20 C 3.984812 7.573581 9.562207 4.807007 6.061890 21 C 4.697306 8.642200 10.906865 6.124608 7.050934 22 C 6.072240 9.874927 11.722778 7.013705 7.961588 23 C 6.755949 10.156444 11.327530 6.815055 8.004518 24 C 6.293452 9.271945 10.041387 5.664046 7.149933 25 C 4.977458 7.949823 9.085690 4.526397 6.126520 26 C 5.239625 2.369810 3.620100 2.354711 2.964300 27 C 6.417343 3.621561 2.346225 2.649067 3.586780 28 C 7.575188 4.072908 1.343195 4.034811 4.585758 29 C 7.799611 3.615565 2.348954 4.945387 5.057132 30 C 6.865667 2.344451 3.607177 4.793869 4.634325 31 C 5.545929 1.353885 4.062410 3.678136 3.623680 32 H 8.058146 6.870810 6.612338 4.736137 3.122827 33 H 6.738232 3.345201 4.866287 4.243800 2.134601 34 H 4.174951 4.769775 5.748636 0.974052 3.193824 35 H 2.832922 2.247924 6.200976 3.357905 4.124847 36 H 2.453406 7.151717 10.636826 6.083251 6.861618 37 H 4.418430 8.631723 11.410543 6.619069 7.296328 38 H 6.772167 10.728953 12.764207 8.034046 8.809888 39 H 7.120607 9.731481 9.907522 5.854086 7.480938 40 H 4.917784 7.347697 8.089227 3.677775 5.628683 41 H 6.583545 4.512016 2.586519 2.261295 3.714072 42 H 8.832095 4.506323 2.587884 5.988186 6.019434 43 H 7.287391 2.556273 4.508229 5.759966 5.365101 44 H 4.097795 2.295517 6.132937 3.359039 2.079503 45 H 3.530015 3.835361 6.740255 2.708669 2.046900 46 H 4.207530 4.673690 5.548246 2.578857 5.132333 47 H 3.481113 4.402417 6.595642 3.916702 5.940373 48 H 4.618627 3.531004 4.882547 3.303003 5.218968 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470730 6.433697 0.000000 9 N 9.213668 11.324355 7.629219 0.000000 10 C 1.319479 1.359539 5.757546 10.016313 0.000000 11 C 2.201929 1.320056 5.656272 11.365777 2.088283 12 C 2.433889 3.602149 3.347005 10.005404 3.473434 13 C 3.282263 4.361567 2.971127 10.019768 4.255469 14 C 4.613241 5.856040 2.478040 10.050359 5.709919 15 C 5.706745 6.850643 3.165540 10.352483 6.719648 16 C 4.741018 6.423313 1.301393 8.886039 6.000180 17 C 6.087782 8.068861 2.308039 7.753326 7.405058 18 C 5.291407 7.393444 1.381205 6.860457 6.598345 19 C 8.286422 10.449465 6.488661 1.157800 9.171256 20 C 5.678580 7.904987 2.466499 5.386240 6.910559 21 C 6.593780 8.840125 3.731540 4.830830 7.790150 22 C 7.315502 9.569820 4.876905 3.508051 8.409585 23 C 7.228576 9.448622 5.082839 2.596128 8.229082 24 C 6.403009 8.578142 4.250881 3.509153 7.398337 25 C 5.572293 7.763849 2.869478 4.832730 6.694539 26 C 3.974789 4.258982 4.436165 11.377585 4.571690 27 C 4.318620 4.307261 5.220213 11.593880 4.644879 28 C 5.384457 4.840107 6.568738 12.923467 5.462024 29 C 6.077286 5.305163 7.225930 13.985107 6.143821 30 C 5.838424 5.262086 6.684977 13.814224 6.087937 31 C 4.854491 4.757389 5.348730 12.572544 5.350170 32 H 2.099379 2.151779 6.388407 9.748236 1.080648 33 H 3.230186 2.150226 6.131361 12.296077 3.149486 34 H 3.196854 4.953875 1.989102 8.185392 4.315657 35 H 5.108315 6.105178 3.321278 10.944462 6.143882 36 H 6.963855 8.968236 3.350659 7.705472 8.270236 37 H 6.962601 9.159860 4.068338 5.637024 8.184418 38 H 8.148813 10.386758 5.836380 3.486446 9.215146 39 H 6.656682 8.724430 4.893690 3.488568 7.530257 40 H 5.151480 7.234564 2.520586 5.648860 6.243937 41 H 4.115232 4.381582 4.989543 10.819227 4.448704 42 H 7.014188 6.012395 8.301162 14.995929 6.952476 43 H 6.635107 5.943175 7.431674 14.705211 6.862533 44 H 3.262832 3.973283 4.035723 10.906572 4.128596 45 H 2.517044 4.195413 2.730799 9.136802 3.752601 46 H 5.578991 6.864239 2.969659 9.615360 6.578058 47 H 6.621085 7.852124 3.465557 10.532010 7.696648 48 H 6.030028 6.830248 4.170464 11.310899 6.892783 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337454 1.550170 0.000000 14 C 4.755683 2.547985 1.560060 0.000000 15 C 5.826003 3.914211 2.550751 1.534577 0.000000 16 C 5.433957 2.956607 2.519084 1.506594 2.483369 17 C 7.215261 4.762278 4.811544 3.914158 4.678285 18 C 6.676627 4.354643 4.269938 3.670100 4.345207 19 C 10.405534 8.932880 8.939959 8.923900 9.256553 20 C 7.401376 5.332696 5.288853 4.937122 5.476649 21 C 8.389579 6.364573 6.525104 6.143602 6.766526 22 C 9.275355 7.444706 7.595361 7.343214 7.880840 23 C 9.276428 7.635801 7.630925 7.538007 7.919841 24 C 8.393971 6.804138 6.610732 6.600954 6.860484 25 C 7.410614 5.607004 5.353580 5.237970 5.549761 26 C 3.204844 2.506216 1.524008 2.531159 3.007448 27 C 3.585787 3.567371 2.536667 3.624139 3.676926 28 C 4.216068 4.697442 3.806866 4.769542 4.686282 29 C 4.522009 5.053059 4.347782 5.121565 5.140125 30 C 4.220695 4.367319 3.843092 4.414620 4.682512 31 C 3.565547 3.090522 2.553927 3.112108 3.645295 32 H 3.131690 4.459109 5.181265 6.615919 7.564972 33 H 1.081526 2.858230 3.533799 4.812068 5.838698 34 H 4.330571 2.639193 1.931184 2.516926 3.080892 35 H 4.882054 2.764151 2.165461 1.093078 2.160176 36 H 8.138553 5.719200 5.869579 4.950120 5.679310 37 H 8.624997 6.510544 6.806960 6.303867 7.043743 38 H 10.114020 8.304069 8.555251 8.274763 8.862241 39 H 8.648729 7.269419 6.960620 7.081617 7.203292 40 H 6.857527 5.127018 4.641943 4.613485 4.772096 41 H 3.893034 3.818177 2.738816 3.875534 3.820467 42 H 5.345597 6.097972 5.430693 6.173529 6.109570 43 H 4.877122 5.043948 4.688095 5.085035 5.399731 44 H 2.739810 1.091309 2.188556 2.812823 4.236295 45 H 3.312782 1.091497 2.178737 2.764246 4.187534 46 H 5.995624 4.196728 2.768768 2.164384 1.091919 47 H 6.786052 4.711300 3.502286 2.170086 1.092080 48 H 5.787714 4.240022 2.811284 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737537 6.609163 5.702664 0.000000 20 C 3.595657 2.535437 1.474314 4.228442 0.000000 21 C 4.715904 3.024820 2.502026 3.721409 1.400894 22 C 5.973020 4.402659 3.774263 2.455102 2.421011 23 C 6.315638 5.195994 4.264347 1.438329 2.790114 24 C 5.539663 4.938890 3.764966 2.455422 2.420930 25 C 4.155424 3.758399 2.487087 3.722705 1.400266 26 C 3.861097 6.236577 5.760361 10.324594 6.780059 27 C 4.887743 7.254508 6.588928 10.604584 7.422735 28 C 6.137823 8.539375 7.938890 11.952580 8.804187 29 C 6.574854 8.973956 8.562234 12.974737 9.576887 30 C 5.853877 8.177495 7.947013 12.754526 9.093685 31 C 4.505683 6.812038 6.585288 11.493613 7.752666 32 H 6.794400 8.027904 7.129968 8.996475 7.234738 33 H 5.689540 7.596720 7.198247 11.304635 8.074381 34 H 2.498512 4.254638 3.238597 7.131613 3.837382 35 H 2.120639 4.258130 4.328280 9.804372 5.703437 36 H 3.489110 1.079825 2.209506 6.601055 2.936010 37 H 4.817910 2.735741 2.724553 4.588809 2.160536 38 H 6.862119 5.069352 4.649797 2.672808 3.405716 39 H 6.185193 5.879154 4.636419 2.673509 3.405666 40 H 3.775454 4.026346 2.685157 4.598349 2.150295 41 H 4.926459 7.183798 6.342027 9.873602 6.990624 42 H 7.640131 10.040743 9.640468 14.000266 10.650486 43 H 6.487052 8.716784 8.629856 13.627486 9.850509 44 H 3.345114 5.071530 4.942243 9.817361 6.063213 45 H 2.569440 3.921439 3.503303 8.052679 4.427177 46 H 2.756640 4.792211 4.175584 8.556127 5.070434 47 H 2.695590 4.495203 4.396654 9.427660 5.582064 48 H 3.437608 5.711958 5.399998 10.231237 6.522189 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428475 1.398923 0.000000 25 C 2.416863 2.791650 2.407601 1.387000 0.000000 26 C 8.039686 9.088883 9.052717 7.960465 6.744978 27 C 8.742971 9.662088 9.429796 8.224162 7.130937 28 C 10.124834 11.048118 10.798524 9.574748 8.501753 29 C 10.856407 11.878731 11.758063 10.592769 9.439725 30 C 10.305032 11.424541 11.465027 10.395876 9.157480 31 C 8.941629 10.082120 10.177900 9.157450 7.889950 32 H 8.031659 8.485581 8.196411 7.411262 6.896154 33 H 9.086028 10.059214 10.122983 9.227863 8.162514 34 H 5.161027 6.046572 5.877837 4.761880 3.580787 35 H 6.797576 8.069322 8.395014 7.546217 6.170064 36 H 2.925189 4.245392 5.260723 5.278613 4.282385 37 H 1.084724 2.136002 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875115 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332237 9.136725 8.770691 7.509959 6.517920 42 H 11.935829 12.948625 12.801992 11.617412 10.484484 43 H 11.011468 12.183010 12.309366 11.289514 10.019152 44 H 7.008694 8.169505 8.490030 7.733609 6.498964 45 H 5.361552 6.453517 6.740596 6.028619 4.845842 46 H 6.427420 7.413044 7.282409 6.126819 4.895335 47 H 6.781938 7.935306 8.076649 7.110671 5.798451 48 H 7.826849 8.927766 8.917578 7.806769 6.524794 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540754 5.471658 6.257545 7.030334 7.084567 33 H 3.038492 3.522538 3.890547 3.874910 3.430503 34 H 3.200153 3.616440 5.002471 5.883954 5.639437 35 H 2.741851 4.021307 4.968896 5.020342 4.064571 36 H 7.287538 8.328403 9.606743 10.007801 9.164806 37 H 8.326307 9.168232 10.531893 11.147182 10.472136 38 H 10.062359 10.680510 12.066661 12.865759 12.364948 39 H 8.198415 8.280149 9.582968 10.695565 10.638792 40 H 5.936284 6.206561 7.557989 8.548070 8.358931 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166665 1.083613 44 H 2.743359 3.986076 4.912569 4.963871 4.030678 45 H 3.457080 4.471200 5.688121 6.112648 5.416166 46 H 3.348603 3.696529 4.803850 5.520239 5.293105 47 H 4.008417 4.732350 5.658982 5.992661 5.437896 48 H 2.668316 3.178568 3.940605 4.284068 3.914606 31 32 33 34 35 31 C 0.000000 32 H 6.387099 0.000000 33 H 2.975614 4.164453 0.000000 34 H 4.435081 4.943919 4.908551 0.000000 35 H 2.795154 7.125468 4.727472 3.521262 0.000000 36 H 7.803584 8.848396 8.522524 5.294940 5.201029 37 H 9.090454 8.495920 9.251826 5.689592 6.804098 38 H 11.009078 9.252729 10.899711 7.070247 8.938489 39 H 9.472695 7.448022 9.512813 5.041746 8.089533 40 H 7.147480 6.504934 7.574972 2.790715 5.628693 41 H 3.371744 5.127944 4.106757 3.184373 4.515701 42 H 3.388299 7.790146 4.636835 6.936790 6.027319 43 H 2.134360 7.878969 3.949425 6.557289 4.532510 44 H 2.796475 5.164341 2.700423 3.627726 2.583755 45 H 4.097986 4.600119 3.801250 2.521765 3.093854 46 H 4.290362 7.312745 6.170775 2.632696 3.062786 47 H 4.443584 8.541670 6.760774 3.904555 2.515626 48 H 3.114264 7.776416 5.645527 3.731956 2.484140 36 37 38 39 40 36 H 0.000000 37 H 2.306193 0.000000 38 H 4.709975 2.464870 0.000000 39 H 6.292942 4.959580 4.301173 0.000000 40 H 4.751890 4.297530 4.959422 2.479881 0.000000 41 H 8.260563 8.870272 10.178157 7.461171 5.546016 42 H 11.070014 12.230284 13.939933 11.681354 9.573550 43 H 9.652057 11.092702 13.090083 11.586814 9.265057 44 H 5.958022 7.006959 8.971776 8.262613 6.071607 45 H 4.827676 5.469895 7.274708 6.601276 4.537788 46 H 5.805254 6.863075 8.440587 6.354924 4.010030 47 H 5.388771 6.970722 8.869178 7.527249 5.132113 48 H 6.710793 8.106395 9.919716 8.072576 5.681652 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479969 5.961041 4.502700 0.000000 45 H 4.552115 7.167961 6.064815 1.778415 0.000000 46 H 3.525012 6.483675 6.129874 4.755634 4.375150 47 H 4.897466 6.913624 6.022621 4.918730 4.847412 48 H 3.518079 5.187045 4.626103 4.443804 4.750878 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361369 0.0722602 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9196947357 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000016 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 4.16D-15 for 1278 224. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3228 384. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 A.U. after 3 cycles NFock= 3 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 0.000000040 -0.000003419 -0.000001541 2 9 -0.000001013 -0.000001414 -0.000000319 3 9 0.000001394 0.000003420 0.000001097 4 8 0.000000539 0.000000973 0.000000336 5 7 -0.000002366 0.000000836 0.000001147 6 7 -0.000002363 0.000001607 0.000001382 7 7 -0.000003142 0.000002537 0.000002246 8 7 0.000000631 -0.000000984 -0.000000780 9 7 0.000001210 0.000001210 0.000000156 10 6 -0.000002902 0.000002561 0.000001968 11 6 -0.000002814 0.000001290 0.000001575 12 6 -0.000001532 -0.000000360 0.000000322 13 6 -0.000000162 0.000000081 0.000000025 14 6 0.000000665 -0.000001181 -0.000000744 15 6 0.000002173 -0.000000908 -0.000001053 16 6 0.000000559 -0.000001777 -0.000000863 17 6 -0.000000018 -0.000003034 -0.000001370 18 6 0.000000413 -0.000001735 -0.000001067 19 6 0.000000914 0.000000818 -0.000000192 20 6 0.000000597 -0.000001159 -0.000000628 21 6 0.000000064 -0.000001747 -0.000000722 22 6 0.000000469 -0.000001245 -0.000000652 23 6 0.000000942 0.000000053 -0.000000148 24 6 0.000001409 0.000000673 0.000000072 25 6 0.000001358 0.000000038 -0.000000390 26 6 0.000000056 0.000000527 0.000000231 27 6 0.000000709 0.000001769 0.000000578 28 6 0.000000675 0.000002265 0.000000798 29 6 0.000000285 0.000001481 0.000000574 30 6 -0.000000323 0.000000224 0.000000218 31 6 -0.000000433 -0.000000212 0.000000036 32 1 -0.000003200 0.000003306 0.000002475 33 1 -0.000002873 0.000001027 0.000001304 34 1 0.000000586 0.000000639 0.000000102 35 1 0.000000183 -0.000001955 -0.000000930 36 1 -0.000000069 -0.000003838 -0.000001689 37 1 -0.000000501 -0.000002676 -0.000001085 38 1 -0.000000183 -0.000001614 -0.000000723 39 1 0.000001919 0.000001679 0.000000133 40 1 0.000001640 0.000000589 -0.000000282 41 1 0.000001082 0.000002385 0.000000735 42 1 0.000000346 0.000001880 0.000000749 43 1 -0.000000753 -0.000000385 0.000000062 44 1 -0.000002094 -0.000000994 0.000000164 45 1 -0.000001709 -0.000000661 0.000000231 46 1 0.000002621 -0.000000169 -0.000000903 47 1 0.000002652 -0.000001794 -0.000001637 48 1 0.000002317 -0.000000606 -0.000000999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003838 RMS 0.000001441 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 0.000000046 Search for a local minimum. Step number 116 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 116 DE= -2.00D-11 DEPred=-4.77D-12 R= 4.19D+00 Trust test= 4.19D+00 RLast= 4.83D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00199 0.00288 0.00345 0.00475 0.00702 Eigenvalues --- 0.00865 0.01025 0.01319 0.01477 0.01647 Eigenvalues --- 0.01753 0.01832 0.01930 0.02101 0.02113 Eigenvalues --- 0.02153 0.02162 0.02195 0.02200 0.02205 Eigenvalues --- 0.02212 0.02221 0.02228 0.02234 0.02243 Eigenvalues --- 0.02268 0.02276 0.02285 0.02336 0.02474 Eigenvalues --- 0.02491 0.02807 0.03184 0.03674 0.04564 Eigenvalues --- 0.04886 0.05173 0.05388 0.05529 0.05649 Eigenvalues --- 0.05670 0.06033 0.06708 0.06928 0.07141 Eigenvalues --- 0.08032 0.08246 0.08709 0.09554 0.12765 Eigenvalues --- 0.14999 0.15687 0.15950 0.15984 0.15987 Eigenvalues --- 0.16001 0.16005 0.16005 0.16012 0.16014 Eigenvalues --- 0.16050 0.16091 0.16270 0.17214 0.17713 Eigenvalues --- 0.18962 0.20210 0.21921 0.22037 0.22212 Eigenvalues --- 0.22969 0.23051 0.23541 0.23822 0.24208 Eigenvalues --- 0.24577 0.24661 0.24961 0.24977 0.25001 Eigenvalues --- 0.25196 0.25718 0.25912 0.26406 0.28015 Eigenvalues --- 0.29383 0.29560 0.30303 0.31249 0.31701 Eigenvalues --- 0.33353 0.34320 0.34536 0.34641 0.34701 Eigenvalues --- 0.34776 0.35024 0.35041 0.35455 0.35492 Eigenvalues --- 0.35513 0.35547 0.35569 0.35601 0.35700 Eigenvalues --- 0.35759 0.35880 0.36120 0.36502 0.38145 Eigenvalues --- 0.38604 0.39997 0.40567 0.42587 0.42641 Eigenvalues --- 0.43302 0.44085 0.45839 0.46311 0.46714 Eigenvalues --- 0.46973 0.47145 0.47391 0.47803 0.47840 Eigenvalues --- 0.48120 0.49493 0.50599 0.52636 0.52837 Eigenvalues --- 0.53519 0.54118 0.54496 0.56866 0.60113 Eigenvalues --- 0.65179 0.68816 1.31050 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-3.96950428D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98628793D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002340 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 -0.00000 0.00000 0.00000 0.00000 3.24509 R3 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 0.00000 0.00000 0.00000 0.00000 2.65472 R6 1.84069 -0.00000 0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 -0.00000 0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 -0.00000 0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 -0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 0.00000 0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 -0.00000 0.00000 0.00000 0.00000 2.56916 R12 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 -0.00000 0.00000 0.00000 0.00000 2.45928 R14 2.61010 0.00000 0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 -0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 R17 2.04379 0.00000 0.00000 0.00000 0.00000 2.04379 R18 2.92940 -0.00000 0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 R20 2.06263 0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.94809 -0.00000 0.00000 0.00000 0.00000 2.94809 R22 2.87996 -0.00000 0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 -0.00000 0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 -0.00000 0.00000 -0.00000 -0.00000 2.84705 R25 2.06562 -0.00000 0.00000 -0.00000 -0.00000 2.06562 R26 2.06343 -0.00000 0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R28 2.06416 0.00000 0.00000 -0.00000 -0.00000 2.06416 R29 2.58320 0.00000 0.00000 0.00000 0.00000 2.58320 R30 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R31 2.78605 0.00000 0.00000 0.00000 0.00000 2.78605 R32 2.71805 -0.00000 0.00000 -0.00000 -0.00000 2.71805 R33 2.64731 0.00000 0.00000 -0.00000 -0.00000 2.64731 R34 2.64612 0.00000 0.00000 -0.00000 -0.00000 2.64612 R35 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R37 2.64540 -0.00000 0.00000 -0.00000 -0.00000 2.64540 R38 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 R39 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R40 2.62105 0.00000 0.00000 0.00000 0.00000 2.62105 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63477 0.00000 0.00000 0.00000 0.00000 2.63477 R44 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R45 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R46 2.04525 0.00000 0.00000 0.00000 0.00000 2.04525 R47 2.61831 -0.00000 0.00000 0.00000 0.00000 2.61831 R48 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61669 -0.00000 0.00000 0.00000 0.00000 2.61670 R51 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 A1 1.56220 0.00000 0.00000 -0.00000 -0.00000 1.56220 A2 1.87019 0.00000 0.00000 0.00000 0.00000 1.87019 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11010 0.00000 0.00000 0.00000 0.00000 2.11010 A5 2.25696 0.00000 0.00000 -0.00000 -0.00000 2.25696 A6 1.79034 0.00000 0.00000 0.00000 0.00000 1.79034 A7 1.78701 -0.00000 0.00000 -0.00000 -0.00000 1.78701 A8 1.95473 -0.00000 0.00000 -0.00000 -0.00000 1.95473 A9 2.00678 -0.00000 0.00000 0.00000 0.00000 2.00678 A10 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A11 2.15231 0.00000 0.00000 -0.00000 -0.00000 2.15231 A12 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.14307 -0.00000 0.00000 -0.00000 -0.00000 2.14307 A14 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94488 0.00000 0.00000 -0.00000 -0.00000 1.94488 A16 1.90357 -0.00000 0.00000 -0.00000 -0.00000 1.90357 A17 1.85871 -0.00000 0.00000 0.00000 0.00000 1.85871 A18 1.93203 -0.00000 0.00000 -0.00000 -0.00000 1.93203 A19 1.91832 -0.00000 0.00000 0.00000 0.00000 1.91832 A20 1.90455 0.00000 0.00000 0.00000 0.00000 1.90455 A21 1.91323 0.00000 0.00000 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0.00000 0.02546 D103 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D104 3.13583 -0.00000 0.00000 -0.00000 -0.00000 3.13583 D105 -0.02050 -0.00000 0.00000 0.00000 0.00000 -0.02050 D106 3.10838 -0.00000 0.00000 0.00000 0.00000 3.10838 D107 -3.13041 0.00000 0.00000 0.00000 0.00000 -3.13041 D108 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00153 D109 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D110 0.00121 -0.00000 0.00000 -0.00000 -0.00000 0.00121 D111 0.00507 0.00000 0.00000 -0.00000 -0.00000 0.00507 D112 -3.13437 0.00000 0.00000 -0.00000 -0.00000 -3.13437 D113 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D115 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D116 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D117 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 D119 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D120 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D121 3.13044 -0.00000 0.00000 -0.00000 -0.00000 3.13044 D122 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D123 -0.01003 -0.00000 0.00000 -0.00000 -0.00000 -0.01003 D124 -3.13907 0.00000 0.00000 -0.00000 -0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.398118D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963038 7.943679 6.660942 2 9 0 -2.017635 10.800357 2.891124 3 9 0 2.343945 9.541060 -0.062666 4 8 0 1.107476 8.410680 4.434445 5 7 0 1.136129 11.165386 5.059632 6 7 0 2.178838 10.894601 5.869980 7 7 0 2.712373 12.542421 4.419285 8 7 0 -0.481837 7.355680 6.489836 9 7 0 3.710781 4.229987 12.044741 10 6 0 3.096903 11.744550 5.450734 11 6 0 1.473307 12.143716 4.199523 12 6 0 -0.086408 10.390973 5.135926 13 6 0 -0.045353 9.171866 4.179307 14 6 0 -1.329314 8.305100 4.363557 15 6 0 -1.300507 7.076300 3.444783 16 6 0 -1.461609 7.858337 5.796291 17 6 0 -2.194831 7.254302 8.033344 18 6 0 -0.875553 7.013310 7.768701 19 6 0 2.937349 4.702950 11.324596 20 6 0 0.107873 6.426480 8.697198 21 6 0 -0.142360 6.376853 10.074669 22 6 0 0.779917 5.809720 10.939799 23 6 0 1.975695 5.289820 10.430396 24 6 0 2.242035 5.342029 9.058054 25 6 0 1.310253 5.908239 8.200758 26 6 0 0.057532 9.665802 2.741239 27 6 0 1.171743 9.358343 1.961519 28 6 0 1.260279 9.850217 0.668269 29 6 0 0.278760 10.647983 0.102638 30 6 0 -0.837669 10.960969 0.871635 31 6 0 -0.925920 10.468044 2.162611 32 1 0 4.074854 11.795206 5.907731 33 1 0 0.791907 12.527198 3.452305 34 1 0 0.984182 7.984367 5.301527 35 1 0 -2.195664 8.924050 4.116253 36 1 0 -2.751481 7.048919 8.935553 37 1 0 -1.056016 6.799351 10.478838 38 1 0 0.585299 5.774373 12.005630 39 1 0 3.171071 4.938284 8.671741 40 1 0 1.505804 5.946464 7.135423 41 1 0 1.964105 8.743489 2.368318 42 1 0 0.391098 11.011756 -0.911541 43 1 0 -1.638651 11.580990 0.486646 44 1 0 -0.933334 11.037671 4.900443 45 1 0 -0.173318 10.049977 6.169142 46 1 0 -0.411182 6.478175 3.653673 47 1 0 -2.187117 6.460147 3.608843 48 1 0 -1.280071 7.382836 2.396571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823477 0.000000 3 F 8.713358 5.416095 0.000000 4 O 4.663097 4.225958 4.799023 0.000000 5 N 5.454060 3.844724 5.507739 2.824905 0.000000 6 N 5.981008 5.147121 6.087333 3.062424 1.348047 7 N 7.640926 5.267167 5.406644 4.432517 2.188793 8 N 2.555657 5.212985 7.462990 2.804207 4.379173 9 N 9.344339 12.640143 13.291541 9.064877 10.174495 10 C 7.254937 5.796689 5.984972 4.013147 2.081591 11 C 6.586354 3.962726 5.069328 3.758268 1.345587 12 C 4.073073 2.989376 5.801234 2.416401 1.449184 13 C 4.022418 2.863791 4.882559 1.404818 2.478910 14 C 2.842122 2.977944 5.883186 2.440107 3.839813 15 C 3.722907 3.832677 5.626657 2.925471 5.026485 16 C 1.734703 4.171887 7.186179 2.959714 4.269366 17 C 1.717227 6.248867 9.559034 5.019414 5.935894 18 C 2.539747 6.279876 8.836572 4.123386 5.350295 19 C 8.189418 11.526218 12.386653 8.035538 9.179175 20 C 3.984812 7.573578 9.562209 4.807008 6.061883 21 C 4.697307 8.642185 10.906854 6.124595 7.050899 22 C 6.072241 9.874914 11.722769 7.013695 7.961558 23 C 6.755948 10.156443 11.327533 6.815057 8.004515 24 C 6.293451 9.271956 10.041403 5.664062 7.149958 25 C 4.977456 7.949835 9.085707 4.526416 6.126547 26 C 5.239621 2.369810 3.620101 2.354710 2.964299 27 C 6.417341 3.621561 2.346225 2.649067 3.586778 28 C 7.575186 4.072907 1.343195 4.034811 4.585755 29 C 7.799608 3.615564 2.348955 4.945386 5.057132 30 C 6.865662 2.344451 3.607177 4.793869 4.634327 31 C 5.545923 1.353885 4.062410 3.678136 3.623681 32 H 8.058133 6.870812 6.612326 4.736129 3.122827 33 H 6.738220 3.345210 4.866299 4.243807 2.134601 34 H 4.174951 4.769775 5.748636 0.974051 3.193820 35 H 2.832920 2.247924 6.200976 3.357905 4.124851 36 H 2.453407 7.151709 10.636826 6.083249 6.861601 37 H 4.418433 8.631696 11.410522 6.619046 7.296270 38 H 6.772169 10.728933 12.764190 8.034030 8.809843 39 H 7.120605 9.731501 9.907550 5.854112 7.480984 40 H 4.917779 7.347720 8.089258 3.677813 5.628740 41 H 6.583545 4.512017 2.586519 2.261295 3.714068 42 H 8.832091 4.506323 2.587885 5.988185 6.019434 43 H 7.287385 2.556273 4.508229 5.759966 5.365104 44 H 4.097786 2.295515 6.132932 3.359039 2.079502 45 H 3.530000 3.835359 6.740255 2.708672 2.046900 46 H 4.207534 4.673696 5.548258 2.578857 5.132333 47 H 3.481125 4.402417 6.595644 3.916701 5.940373 48 H 4.618634 3.531010 4.882547 3.302994 5.218965 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470724 6.433696 0.000000 9 N 9.213664 11.324353 7.629218 0.000000 10 C 1.319479 1.359539 5.757542 10.016309 0.000000 11 C 2.201929 1.320056 5.656272 11.365775 2.088283 12 C 2.433889 3.602150 3.347005 10.005404 3.473434 13 C 3.282258 4.361569 2.971127 10.019768 4.255467 14 C 4.613237 5.856042 2.478040 10.050358 5.709918 15 C 5.706737 6.850645 3.165537 10.352477 6.719643 16 C 4.741011 6.423311 1.301393 8.886038 6.000174 17 C 6.087767 8.068846 2.308039 7.753325 7.405042 18 C 5.291396 7.393435 1.381204 6.860456 6.598334 19 C 8.286418 10.449461 6.488660 1.157800 9.171251 20 C 5.678571 7.904979 2.466499 5.386239 6.910550 21 C 6.593740 8.840085 3.731537 4.830830 7.790107 22 C 7.315467 9.569783 4.876903 3.508050 8.409546 23 C 7.228571 9.448618 5.082839 2.596128 8.229075 24 C 6.403036 8.578172 4.250883 3.509153 7.398367 25 C 5.572322 7.763881 2.869481 4.832729 6.694570 26 C 3.974784 4.258986 4.436165 11.377586 4.571688 27 C 4.318611 4.307263 5.220214 11.593882 4.644872 28 C 5.384449 4.840110 6.568739 12.923470 5.462019 29 C 6.077282 5.305169 7.225930 13.985109 6.143819 30 C 5.838422 5.262092 6.684977 13.814225 6.087939 31 C 4.854489 4.757394 5.348729 12.572544 5.350170 32 H 2.099379 2.151779 6.388401 9.748230 1.080648 33 H 3.230186 2.150227 6.131363 12.296076 3.149486 34 H 3.196843 4.953873 1.989105 8.185392 4.315649 35 H 5.108316 6.105183 3.321278 10.944462 6.143884 36 H 6.963838 8.968218 3.350659 7.705469 8.270218 37 H 6.962537 9.159792 4.068331 5.637024 8.184349 38 H 8.148761 10.386701 5.836377 3.486445 9.215087 39 H 6.656734 8.724487 4.893694 3.488567 7.530315 40 H 5.151542 7.234630 2.520593 5.648860 6.244003 41 H 4.115220 4.381582 4.989545 10.819230 4.448695 42 H 7.014184 6.012401 8.301163 14.995931 6.952475 43 H 6.635107 5.943183 7.431673 14.705212 6.862536 44 H 3.262834 3.973282 4.035726 10.906574 4.128596 45 H 2.517047 4.195413 2.730800 9.136804 3.752603 46 H 5.578982 6.864244 2.969651 9.615350 6.578054 47 H 6.621079 7.852126 3.465557 10.532008 7.696645 48 H 6.030017 6.830249 4.170459 11.310890 6.892775 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337458 1.550170 0.000000 14 C 4.755687 2.547986 1.560060 0.000000 15 C 5.826009 3.914211 2.550751 1.534576 0.000000 16 C 5.433956 2.956604 2.519083 1.506594 2.483369 17 C 7.215247 4.762267 4.811539 3.914158 4.678289 18 C 6.676619 4.354637 4.269935 3.670099 4.345207 19 C 10.405532 8.932880 8.939959 8.923898 9.256547 20 C 7.401370 5.332692 5.288852 4.937121 5.476647 21 C 8.389543 6.364548 6.525090 6.143598 6.766529 22 C 9.275323 7.444685 7.595350 7.343210 7.880841 23 C 9.276425 7.635800 7.630926 7.538006 7.919836 24 C 8.393999 6.804158 6.610746 6.600957 6.860474 25 C 7.410644 5.607027 5.353596 5.237974 5.549751 26 C 3.204851 2.506215 1.524007 2.531159 3.007451 27 C 3.585792 3.567369 2.536667 3.624140 3.676929 28 C 4.216073 4.697440 3.806866 4.769543 4.686286 29 C 4.522016 5.053058 4.347782 5.121566 5.140130 30 C 4.220703 4.367318 3.843091 4.414621 4.682517 31 C 3.565554 3.090522 2.553927 3.112108 3.645299 32 H 3.131690 4.459109 5.181261 6.615916 7.564964 33 H 1.081526 2.858229 3.533806 4.812075 5.838710 34 H 4.330571 2.639193 1.931185 2.516928 3.080891 35 H 4.882061 2.764155 2.165462 1.093078 2.160175 36 H 8.138536 5.719187 5.869574 4.950120 5.679316 37 H 8.624935 6.510499 6.806934 6.303859 7.043749 38 H 10.113971 8.304036 8.555233 8.274757 8.862245 39 H 8.648780 7.269454 6.960643 7.081622 7.203278 40 H 6.857587 5.127064 4.641975 4.613491 4.772079 41 H 3.893038 3.818175 2.738816 3.875536 3.820470 42 H 5.345604 6.097970 5.430693 6.173530 6.109575 43 H 4.877130 5.043948 4.688095 5.085036 5.399736 44 H 2.739807 1.091309 2.188556 2.812826 4.236298 45 H 3.312780 1.091497 2.178737 2.764246 4.187534 46 H 5.995632 4.196729 2.768771 2.164384 1.091919 47 H 6.786057 4.711300 3.502286 2.170086 1.092080 48 H 5.787719 4.240021 2.811281 2.173023 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737536 6.609161 5.702663 0.000000 20 C 3.595657 2.535437 1.474314 4.228441 0.000000 21 C 4.715902 3.024824 2.502026 3.721408 1.400894 22 C 5.973018 4.402661 3.774264 2.455101 2.421011 23 C 6.315637 5.195993 4.264346 1.438328 2.790113 24 C 5.539665 4.938887 3.764965 2.455422 2.420930 25 C 4.155426 3.758395 2.487087 3.722704 1.400266 26 C 3.861096 6.236573 5.760359 10.324595 6.780058 27 C 4.887743 7.254506 6.588927 10.604586 7.422736 28 C 6.137823 8.539373 7.938890 11.952582 8.804188 29 C 6.574853 8.973953 8.562232 12.974739 9.576887 30 C 5.853876 8.177490 7.947010 12.754527 9.093683 31 C 4.505682 6.812032 6.585285 11.493613 7.752664 32 H 6.794393 8.027888 7.129956 8.996468 7.234728 33 H 5.689540 7.596706 7.198240 11.304633 8.074377 34 H 2.498514 4.254638 3.238598 7.131613 3.837383 35 H 2.120639 4.258129 4.328279 9.804372 5.703437 36 H 3.489110 1.079825 2.209506 6.601052 2.936009 37 H 4.817905 2.735749 2.724553 4.588810 2.160535 38 H 6.862116 5.069356 4.649798 2.672807 3.405716 39 H 6.185196 5.879150 4.636418 2.673508 3.405666 40 H 3.775457 4.026339 2.685155 4.598349 2.150295 41 H 4.926461 7.183798 6.342028 9.873605 6.990626 42 H 7.640130 10.040740 9.640466 14.000267 10.650486 43 H 6.487051 8.716778 8.629853 13.627486 9.850507 44 H 3.345114 5.071521 4.942239 9.817363 6.063212 45 H 2.569436 3.921424 3.503295 8.052680 4.427174 46 H 2.756638 4.792212 4.175580 8.556117 5.070428 47 H 2.695594 4.495214 4.396659 9.427658 5.582067 48 H 3.437608 5.711962 5.399997 10.231229 6.522185 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428475 1.398923 0.000000 25 C 2.416863 2.791650 2.407601 1.387000 0.000000 26 C 8.039672 9.088872 9.052718 7.960479 6.744993 27 C 8.742959 9.662078 9.429798 8.224178 7.130953 28 C 10.124822 11.048108 10.798526 9.574764 8.501769 29 C 10.856394 11.878721 11.758065 10.592784 9.439740 30 C 10.305018 11.424529 11.465028 10.395890 9.157494 31 C 8.941615 10.082108 10.177900 9.157462 7.889963 32 H 8.031613 8.485538 8.196403 7.411293 6.896185 33 H 9.085994 10.059185 10.122981 9.227889 8.162542 34 H 5.161015 6.046562 5.877837 4.761894 3.580805 35 H 6.797572 8.069319 8.395014 7.546221 6.170069 36 H 2.925195 4.245396 5.260720 5.278606 4.282378 37 H 1.084724 2.136003 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156237 3.408799 3.875634 39 H 3.875115 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392466 2.145667 1.083807 41 H 8.332227 9.136716 8.770694 7.509976 6.517938 42 H 11.935817 12.948615 12.801994 11.617427 10.484499 43 H 11.011454 12.182998 12.309366 11.289526 10.019165 44 H 7.008671 8.169487 8.490031 7.733630 6.498987 45 H 5.361524 6.453496 6.740597 6.028642 4.845869 46 H 6.427419 7.413041 7.282400 6.126803 4.895319 47 H 6.781952 7.935317 8.076649 7.110659 5.798438 48 H 7.826849 8.927764 8.917570 7.806758 6.524783 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540750 5.471649 6.257538 7.030331 7.084567 33 H 3.038504 3.522550 3.890560 3.874925 3.430517 34 H 3.200154 3.616441 5.002471 5.883955 5.639437 35 H 2.741851 4.021307 4.968895 5.020341 4.064571 36 H 7.287534 8.328401 9.606741 10.007797 9.164801 37 H 8.326282 9.168210 10.531870 11.147158 10.472110 38 H 10.062341 10.680493 12.066643 12.865740 12.364929 39 H 8.198439 8.280175 9.582994 10.695590 10.638815 40 H 5.936314 6.206593 7.558020 8.548099 8.358958 41 H 2.150525 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166664 1.083613 44 H 2.743356 3.986071 4.912564 4.963866 4.030674 45 H 3.457079 4.471200 5.688120 6.112647 5.416165 46 H 3.348611 3.696539 4.803862 5.520251 5.293115 47 H 4.008417 4.732352 5.658984 5.992662 5.437896 48 H 2.668316 3.178567 3.940606 4.284071 3.914612 31 32 33 34 35 31 C 0.000000 32 H 6.387098 0.000000 33 H 2.975627 4.164453 0.000000 34 H 4.435081 4.943908 4.908555 0.000000 35 H 2.795154 7.125470 4.727481 3.521264 0.000000 36 H 7.803578 8.848378 8.522508 5.294939 5.201029 37 H 9.090428 8.495847 9.251768 5.689571 6.804089 38 H 11.009058 9.252665 10.899665 7.070232 8.938484 39 H 9.472717 7.448084 9.512862 5.041769 8.089539 40 H 7.147506 6.505001 7.575029 2.790755 5.628701 41 H 3.371744 5.127932 4.106767 3.184373 4.515701 42 H 3.388299 7.790143 4.636849 6.936790 6.027318 43 H 2.134360 7.878972 3.949438 6.557290 4.532509 44 H 2.796472 5.164342 2.700416 3.627728 2.583762 45 H 4.097985 4.600122 3.801247 2.521767 3.093856 46 H 4.290371 7.312737 6.170790 2.632694 3.062786 47 H 4.443585 8.541664 6.760783 3.904557 2.515623 48 H 3.114269 7.776404 5.645540 3.731950 2.484141 36 37 38 39 40 36 H 0.000000 37 H 2.306212 0.000000 38 H 4.709983 2.464871 0.000000 39 H 6.292932 4.959581 4.301173 0.000000 40 H 4.751878 4.297530 4.959422 2.479882 0.000000 41 H 8.260563 8.870251 10.178141 7.461199 5.546051 42 H 11.070011 12.230259 13.939915 11.681379 9.573578 43 H 9.652051 11.092675 13.090064 11.586836 9.265081 44 H 5.958012 7.006918 8.971747 8.262648 6.071649 45 H 4.827660 5.469846 7.274675 6.601314 4.537838 46 H 5.805256 6.863078 8.440587 6.354904 4.010005 47 H 5.388785 6.970745 8.869195 7.527229 5.132086 48 H 6.710799 8.106398 9.919716 8.072561 5.681635 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479965 5.961036 4.502697 0.000000 45 H 4.552115 7.167960 6.064813 1.778415 0.000000 46 H 3.525021 6.483687 6.129883 4.755637 4.375150 47 H 4.897469 6.913625 6.022621 4.918733 4.847412 48 H 3.518075 5.187049 4.626110 4.443807 4.750877 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361371 0.0722602 0.0650453 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9199457041 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000023 0.000007 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 2912 2776. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2419 619. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000053 -0.000003317 -0.000001455 2 9 -0.000001074 -0.000001409 -0.000000287 3 9 0.000001262 0.000003456 0.000001172 4 8 0.000000548 0.000001053 0.000000259 5 7 -0.000002410 0.000000914 0.000001166 6 7 -0.000002290 0.000001601 0.000001551 7 7 -0.000003386 0.000002369 0.000002196 8 7 0.000000573 -0.000000990 -0.000000654 9 7 0.000001163 0.000001221 0.000000106 10 6 -0.000002889 0.000002560 0.000002016 11 6 -0.000002849 0.000001337 0.000001336 12 6 -0.000001418 -0.000000156 0.000000355 13 6 -0.000000108 -0.000000254 0.000000126 14 6 0.000000912 -0.000001006 -0.000000709 15 6 0.000001988 -0.000000936 -0.000001114 16 6 0.000000483 -0.000001956 -0.000000937 17 6 0.000000130 -0.000003167 -0.000001358 18 6 0.000000436 -0.000001757 -0.000000868 19 6 0.000001243 0.000000649 0.000000134 20 6 0.000000554 -0.000001094 -0.000000743 21 6 0.000000065 -0.000001799 -0.000000799 22 6 -0.000000070 -0.000001055 -0.000000638 23 6 0.000001042 -0.000000004 -0.000000224 24 6 0.000001338 0.000000835 -0.000000324 25 6 0.000001312 0.000000128 -0.000000369 26 6 0.000000159 0.000000521 0.000000075 27 6 0.000000661 0.000001709 0.000000676 28 6 0.000000819 0.000002227 0.000000595 29 6 0.000000336 0.000001495 0.000000558 30 6 -0.000000357 0.000000221 0.000000332 31 6 -0.000000414 -0.000000180 -0.000000124 32 1 -0.000003184 0.000003301 0.000002521 33 1 -0.000002806 0.000001037 0.000001326 34 1 0.000000472 0.000000668 0.000000067 35 1 0.000000221 -0.000001866 -0.000000950 36 1 -0.000000111 -0.000003832 -0.000001710 37 1 -0.000000496 -0.000002760 -0.000001052 38 1 -0.000000205 -0.000001685 -0.000000633 39 1 0.000002037 0.000001689 0.000000131 40 1 0.000001726 0.000000608 -0.000000237 41 1 0.000001044 0.000002411 0.000000748 42 1 0.000000357 0.000001875 0.000000740 43 1 -0.000000778 -0.000000381 0.000000075 44 1 -0.000002104 -0.000001017 0.000000236 45 1 -0.000001696 -0.000000694 0.000000236 46 1 0.000002687 -0.000000143 -0.000000873 47 1 0.000002699 -0.000001793 -0.000001641 48 1 0.000002326 -0.000000634 -0.000001036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003832 RMS 0.000001445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000335 RMS 0.000000071 Search for a local minimum. Step number 117 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 117 DE= 3.64D-11 DEPred=-1.40D-11 R=-2.60D+00 Trust test=-2.60D+00 RLast= 7.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00204 0.00307 0.00342 0.00554 0.00700 Eigenvalues --- 0.00862 0.01022 0.01317 0.01495 0.01648 Eigenvalues --- 0.01750 0.01832 0.01930 0.02101 0.02112 Eigenvalues --- 0.02153 0.02162 0.02195 0.02200 0.02205 Eigenvalues --- 0.02212 0.02220 0.02227 0.02234 0.02243 Eigenvalues --- 0.02268 0.02276 0.02287 0.02338 0.02474 Eigenvalues --- 0.02491 0.02807 0.03203 0.03739 0.04586 Eigenvalues --- 0.04886 0.05168 0.05396 0.05508 0.05599 Eigenvalues --- 0.05668 0.06044 0.06678 0.06824 0.07035 Eigenvalues --- 0.07976 0.08247 0.08717 0.09532 0.12767 Eigenvalues --- 0.15027 0.15688 0.15949 0.15984 0.15987 Eigenvalues --- 0.16002 0.16005 0.16005 0.16012 0.16014 Eigenvalues --- 0.16048 0.16089 0.16276 0.17225 0.17754 Eigenvalues --- 0.18969 0.20197 0.21973 0.22034 0.22218 Eigenvalues --- 0.22971 0.22995 0.23458 0.23813 0.24209 Eigenvalues --- 0.24499 0.24660 0.24961 0.24975 0.25001 Eigenvalues --- 0.25176 0.25733 0.25913 0.26423 0.28041 Eigenvalues --- 0.29380 0.29564 0.30240 0.31245 0.31700 Eigenvalues --- 0.33340 0.34317 0.34531 0.34644 0.34686 Eigenvalues --- 0.34770 0.35022 0.35045 0.35456 0.35492 Eigenvalues --- 0.35517 0.35549 0.35571 0.35601 0.35704 Eigenvalues --- 0.35759 0.35879 0.36119 0.36500 0.38192 Eigenvalues --- 0.38528 0.39954 0.40565 0.42587 0.42705 Eigenvalues --- 0.43315 0.44137 0.45838 0.46290 0.46714 Eigenvalues --- 0.46977 0.47136 0.47388 0.47807 0.47862 Eigenvalues --- 0.48120 0.49497 0.50525 0.52619 0.52842 Eigenvalues --- 0.53515 0.54115 0.54491 0.56867 0.60117 Eigenvalues --- 0.65158 0.68757 1.31058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-9.95903117D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04242985D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002963 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 0.00000 0.00000 3.27811 R2 3.24509 0.00000 0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R4 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 -0.00000 0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 -0.00000 0.00000 0.00000 0.00000 1.84069 R7 2.54744 0.00000 0.00000 0.00000 0.00000 2.54744 R8 2.54279 0.00000 0.00000 0.00000 0.00000 2.54279 R9 2.73856 -0.00000 0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 -0.00000 0.00000 0.00000 0.00000 2.49345 R11 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 -0.00000 0.00000 -0.00000 -0.00000 2.45928 R14 2.61010 0.00000 0.00000 0.00000 0.00000 2.61010 R15 2.18792 -0.00000 0.00000 -0.00000 -0.00000 2.18792 R16 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R17 2.04379 -0.00000 0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 0.00000 0.00000 0.00000 0.00000 2.92940 R19 2.06227 0.00000 0.00000 -0.00000 -0.00000 2.06227 R20 2.06263 0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.94809 -0.00000 0.00000 -0.00000 -0.00000 2.94809 R22 2.87996 0.00000 0.00000 0.00000 0.00000 2.87996 R23 2.89993 0.00000 0.00000 0.00000 0.00000 2.89993 R24 2.84705 0.00000 0.00000 0.00000 0.00000 2.84705 R25 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 R26 2.06343 0.00000 0.00000 0.00000 0.00000 2.06343 R27 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58320 -0.00000 0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 0.00000 0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 -0.00000 0.00000 -0.00000 -0.00000 2.78605 R32 2.71805 0.00000 0.00000 0.00000 0.00000 2.71805 R33 2.64731 0.00000 0.00000 0.00000 0.00000 2.64731 R34 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R35 2.61895 -0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R37 2.64540 0.00000 0.00000 0.00000 0.00000 2.64540 R38 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R39 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R40 2.62105 -0.00000 0.00000 -0.00000 -0.00000 2.62105 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63477 -0.00000 0.00000 -0.00000 -0.00000 2.63477 R44 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R45 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R46 2.04525 -0.00000 0.00000 -0.00000 -0.00000 2.04525 R47 2.61831 -0.00000 0.00000 -0.00000 -0.00000 2.61831 R48 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61670 -0.00000 0.00000 -0.00000 -0.00000 2.61669 R51 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 A1 1.56220 0.00000 0.00000 0.00000 0.00000 1.56221 A2 1.87019 -0.00000 0.00000 -0.00000 -0.00000 1.87019 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11010 0.00000 0.00000 -0.00000 -0.00000 2.11010 A5 2.25696 -0.00000 0.00000 -0.00000 -0.00000 2.25696 A6 1.79034 -0.00000 0.00000 -0.00000 -0.00000 1.79034 A7 1.78701 0.00000 0.00000 0.00000 0.00000 1.78701 A8 1.95473 0.00000 0.00000 0.00000 0.00000 1.95473 A9 2.00678 -0.00000 0.00000 -0.00000 -0.00000 2.00678 A10 2.12408 -0.00000 0.00000 -0.00000 -0.00000 2.12408 A11 2.15231 0.00000 0.00000 0.00000 0.00000 2.15231 A12 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A13 2.14307 0.00000 0.00000 0.00000 0.00000 2.14307 A14 2.21343 -0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94488 -0.00000 0.00000 0.00000 0.00000 1.94488 A16 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A17 1.85871 0.00000 0.00000 -0.00000 -0.00000 1.85871 A18 1.93203 -0.00000 0.00000 0.00000 0.00000 1.93203 A19 1.91832 0.00000 0.00000 -0.00000 -0.00000 1.91832 A20 1.90455 -0.00000 0.00000 -0.00000 -0.00000 1.90455 A21 1.91323 -0.00000 0.00000 0.00000 0.00000 1.91323 A22 1.93146 -0.00000 0.00000 0.00000 0.00000 1.93146 A23 1.86668 0.00000 0.00000 -0.00000 -0.00000 1.86668 A24 1.92012 0.00000 0.00000 -0.00000 -0.00000 1.92012 A25 1.90626 -0.00000 0.00000 0.00000 0.00000 1.90626 A26 1.92525 -0.00000 0.00000 -0.00000 -0.00000 1.92525 A27 1.93770 -0.00000 0.00000 0.00000 0.00000 1.93770 A28 1.92766 0.00000 0.00000 0.00000 0.00000 1.92767 A29 1.88702 -0.00000 0.00000 -0.00000 -0.00000 1.88702 A30 1.91087 -0.00000 0.00000 -0.00000 -0.00000 1.91087 A31 1.91011 0.00000 0.00000 0.00000 0.00000 1.91011 A32 1.88964 -0.00000 0.00000 -0.00000 -0.00000 1.88964 A33 1.91705 -0.00000 0.00000 -0.00000 -0.00000 1.91705 A34 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A35 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A36 1.90015 0.00000 0.00000 -0.00000 -0.00000 1.90015 A37 1.89871 -0.00000 0.00000 -0.00000 -0.00000 1.89871 A38 1.89408 -0.00000 0.00000 0.00000 0.00000 1.89408 A39 1.98777 -0.00000 0.00000 -0.00000 -0.00000 1.98777 A40 2.13580 0.00000 0.00000 -0.00000 -0.00000 2.13580 A41 2.15943 0.00000 0.00000 0.00000 0.00000 2.15943 A42 1.92602 -0.00000 0.00000 0.00000 0.00000 1.92602 A43 2.11004 0.00000 0.00000 -0.00000 -0.00000 2.11004 A44 2.24687 0.00000 0.00000 0.00000 0.00000 2.24687 A45 1.99397 0.00000 0.00000 -0.00000 -0.00000 1.99397 A46 2.08477 -0.00000 0.00000 -0.00000 -0.00000 2.08477 A47 2.20435 0.00000 0.00000 0.00000 0.00000 2.20435 A48 2.11087 -0.00000 0.00000 -0.00000 -0.00000 2.11087 A49 2.09071 -0.00000 0.00000 0.00000 0.00000 2.09071 A50 2.08160 0.00000 0.00000 -0.00000 -0.00000 2.08159 A51 2.10532 0.00000 0.00000 0.00000 0.00000 2.10532 A52 2.09789 0.00000 0.00000 0.00000 0.00000 2.09789 A53 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A54 2.08665 -0.00000 0.00000 0.00000 0.00000 2.08665 A55 2.10323 0.00000 0.00000 -0.00000 -0.00000 2.10323 A56 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A57 2.09026 0.00000 0.00000 0.00000 0.00000 2.09026 A58 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A59 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A60 2.08711 0.00000 0.00000 0.00000 0.00000 2.08712 A61 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A62 2.10304 -0.00000 0.00000 -0.00000 -0.00000 2.10304 A63 2.10460 -0.00000 0.00000 0.00000 0.00000 2.10460 A64 2.08331 0.00000 0.00000 0.00000 0.00000 2.08331 A65 2.09526 -0.00000 0.00000 -0.00000 -0.00000 2.09525 A66 2.10619 0.00000 0.00000 -0.00000 -0.00000 2.10619 A67 2.12969 -0.00000 0.00000 0.00000 0.00000 2.12969 A68 2.04686 -0.00000 0.00000 -0.00000 -0.00000 2.04686 A69 2.08798 -0.00000 0.00000 0.00000 0.00000 2.08798 A70 2.09456 -0.00000 0.00000 -0.00000 -0.00000 2.09456 A71 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A72 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 A73 2.07361 -0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.14102 -0.00000 0.00000 -0.00000 -0.00000 2.14102 A75 2.06273 -0.00000 0.00000 0.00000 0.00000 2.06273 A76 2.09680 -0.00000 0.00000 -0.00000 -0.00000 2.09680 A77 2.12366 0.00000 0.00000 0.00000 0.00000 2.12366 A78 2.07872 0.00000 0.00000 0.00000 0.00000 2.07872 A79 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A80 2.08038 -0.00000 0.00000 -0.00000 -0.00000 2.08038 A81 2.07886 -0.00000 0.00000 -0.00000 -0.00000 2.07886 A82 2.05521 -0.00000 0.00000 0.00000 0.00000 2.05521 A83 2.14905 0.00000 0.00000 -0.00000 -0.00000 2.14905 A84 3.14111 0.00000 0.00000 -0.00000 -0.00000 3.14111 A85 3.14239 0.00000 0.00000 0.00000 0.00000 3.14239 D1 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D2 3.12119 -0.00000 0.00000 -0.00001 -0.00001 3.12118 D3 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D4 -3.11190 0.00000 0.00000 -0.00000 -0.00000 -3.11190 D5 1.22209 0.00000 0.00000 0.00000 0.00000 1.22209 D6 -0.89883 -0.00000 0.00000 0.00000 0.00000 -0.89883 D7 -2.99642 0.00000 0.00000 0.00000 0.00000 -2.99642 D8 0.00661 0.00000 0.00000 0.00000 0.00000 0.00661 D9 3.08373 -0.00000 0.00000 -0.00000 -0.00000 3.08373 D10 -0.00806 -0.00000 0.00000 0.00000 0.00000 -0.00806 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0.00000 0.00000 -0.00021 D121 3.13044 0.00000 0.00000 0.00000 0.00000 3.13044 D122 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D123 -0.01003 -0.00000 0.00000 0.00000 0.00000 -0.01003 D124 -3.13907 0.00000 0.00000 0.00000 0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.716720D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963046 7.943666 6.660943 2 9 0 -2.017628 10.800370 2.891128 3 9 0 2.343935 9.541038 -0.062671 4 8 0 1.107472 8.410675 4.434445 5 7 0 1.136141 11.165385 5.059626 6 7 0 2.178848 10.894605 5.869979 7 7 0 2.712391 12.542405 4.419265 8 7 0 -0.481839 7.355690 6.489843 9 7 0 3.710787 4.230000 12.044745 10 6 0 3.096916 11.744545 5.450723 11 6 0 1.473323 12.143703 4.199506 12 6 0 -0.086398 10.390976 5.135927 13 6 0 -0.045353 9.171868 4.179310 14 6 0 -1.329319 8.305112 4.363564 15 6 0 -1.300527 7.076315 3.444786 16 6 0 -1.461613 7.858342 5.796297 17 6 0 -2.194839 7.254283 8.033342 18 6 0 -0.875557 7.013306 7.768704 19 6 0 2.937355 4.702960 11.324599 20 6 0 0.107871 6.426480 8.697201 21 6 0 -0.142384 6.376805 10.074665 22 6 0 0.779895 5.809676 10.939795 23 6 0 1.975698 5.289827 10.430399 24 6 0 2.242061 5.342084 9.058063 25 6 0 1.310276 5.908290 8.200767 26 6 0 0.057531 9.665801 2.741240 27 6 0 1.171738 9.358332 1.961518 28 6 0 1.260274 9.850204 0.668266 29 6 0 0.278760 10.647976 0.102637 30 6 0 -0.837665 10.960971 0.871636 31 6 0 -0.925917 10.468049 2.162613 32 1 0 4.074867 11.795204 5.907721 33 1 0 0.791926 12.527179 3.452283 34 1 0 0.984176 7.984364 5.301529 35 1 0 -2.195664 8.924071 4.116266 36 1 0 -2.751491 7.048891 8.935547 37 1 0 -1.056061 6.799262 10.478832 38 1 0 0.585258 5.774292 12.005623 39 1 0 3.171116 4.938379 8.671755 40 1 0 1.505845 5.946550 7.135437 41 1 0 1.964097 8.743473 2.368316 42 1 0 0.391098 11.011747 -0.911543 43 1 0 -1.638645 11.580997 0.486648 44 1 0 -0.933323 11.037677 4.900449 45 1 0 -0.173304 10.049982 6.169144 46 1 0 -0.411202 6.478186 3.653664 47 1 0 -2.187137 6.460163 3.608853 48 1 0 -1.280101 7.382853 2.396575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823493 0.000000 3 F 8.713360 5.416095 0.000000 4 O 4.663101 4.225958 4.799022 0.000000 5 N 5.454084 3.844721 5.507740 2.824907 0.000000 6 N 5.981032 5.147120 6.087342 3.062435 1.348047 7 N 7.640951 5.267160 5.406636 4.432515 2.188793 8 N 2.555656 5.212986 7.462988 2.804205 4.379173 9 N 9.344340 12.640143 13.291535 9.064875 10.174490 10 C 7.254962 5.796685 5.984976 4.013153 2.081591 11 C 6.586377 3.962718 5.069318 3.758263 1.345588 12 C 4.073096 2.989377 5.801236 2.416401 1.449184 13 C 4.022427 2.863792 4.882559 1.404818 2.478910 14 C 2.842122 2.977944 5.883185 2.440107 3.839812 15 C 3.722894 3.832670 5.626653 2.925476 5.026486 16 C 1.734703 4.171892 7.186179 2.959715 4.269372 17 C 1.717227 6.248880 9.559035 5.019418 5.935919 18 C 2.539747 6.279883 8.836571 4.123388 5.350308 19 C 8.189419 11.526217 12.386648 8.035536 9.179171 20 C 3.984812 7.573582 9.562207 4.807007 6.061889 21 C 4.697306 8.642203 10.906866 6.124610 7.050939 22 C 6.072240 9.874928 11.722779 7.013707 7.961590 23 C 6.755949 10.156444 11.327528 6.815055 8.004513 24 C 6.293453 9.271943 10.041383 5.664043 7.149922 25 C 4.977459 7.949821 9.085687 4.526393 6.126510 26 C 5.239629 2.369810 3.620101 2.354710 2.964299 27 C 6.417345 3.621561 2.346225 2.649066 3.586779 28 C 7.575190 4.072908 1.343195 4.034811 4.585756 29 C 7.799615 3.615565 2.348954 4.945386 5.057130 30 C 6.865672 2.344451 3.607177 4.793869 4.634324 31 C 5.545934 1.353885 4.062410 3.678136 3.623679 32 H 8.058158 6.870810 6.612335 4.736138 3.122826 33 H 6.738243 3.345200 4.866280 4.243798 2.134601 34 H 4.174953 4.769775 5.748636 0.974052 3.193823 35 H 2.832923 2.247924 6.200978 3.357905 4.124845 36 H 2.453406 7.151724 10.636827 6.083254 6.861630 37 H 4.418430 8.631728 11.410547 6.619074 7.296339 38 H 6.772167 10.728956 12.764209 8.034049 8.809893 39 H 7.120608 9.731477 9.907516 5.854080 7.480922 40 H 4.917785 7.347693 8.089221 3.677767 5.628668 41 H 6.583546 4.512016 2.586519 2.261294 3.714071 42 H 8.832098 4.506323 2.587884 5.988185 6.019432 43 H 7.287396 2.556273 4.508229 5.759965 5.365100 44 H 4.097807 2.295518 6.132937 3.359039 2.079503 45 H 3.530028 3.835362 6.740254 2.708670 2.046900 46 H 4.207525 4.673686 5.548242 2.578857 5.132332 47 H 3.481102 4.402415 6.595642 3.916702 5.940373 48 H 4.618621 3.530999 4.882549 3.303005 5.218967 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470728 6.433694 0.000000 9 N 9.213660 11.324347 7.629219 0.000000 10 C 1.319479 1.359539 5.757544 10.016304 0.000000 11 C 2.201929 1.320056 5.656269 11.365770 2.088283 12 C 2.433889 3.602149 3.347002 10.005399 3.473433 13 C 3.282263 4.361566 2.971125 10.019766 4.255469 14 C 4.613241 5.856038 2.478041 10.050360 5.709920 15 C 5.706746 6.850640 3.165545 10.352491 6.719649 16 C 4.741021 6.423315 1.301393 8.886039 6.000182 17 C 6.087793 8.068873 2.308039 7.753326 7.405069 18 C 5.291411 7.393447 1.381205 6.860457 6.598349 19 C 8.286415 10.449457 6.488661 1.157800 9.171248 20 C 5.678580 7.904986 2.466499 5.386240 6.910559 21 C 6.593787 8.840132 3.731541 4.830830 7.790157 22 C 7.315505 9.569823 4.876905 3.508051 8.409588 23 C 7.228571 9.448616 5.082840 2.596128 8.229076 24 C 6.402997 8.578129 4.250881 3.509153 7.398324 25 C 5.572282 7.763837 2.869478 4.832730 6.694527 26 C 3.974789 4.258979 4.436165 11.377584 4.571689 27 C 4.318619 4.307256 5.220212 11.593879 4.644877 28 C 5.384456 4.840102 6.568738 12.923466 5.462022 29 C 6.077285 5.305158 7.225930 13.985105 6.143818 30 C 5.838423 5.262081 6.684977 13.814222 6.087935 31 C 4.854491 4.757386 5.348729 12.572542 5.350169 32 H 2.099379 2.151779 6.388405 9.748226 1.080648 33 H 3.230187 2.150226 6.131358 12.296070 3.149486 34 H 3.196855 4.953873 1.989101 8.185391 4.315657 35 H 5.108314 6.105175 3.321277 10.944462 6.143880 36 H 6.963869 8.968251 3.350659 7.705472 8.270251 37 H 6.962614 9.159874 4.068338 5.637024 8.184432 38 H 8.148819 10.386765 5.836381 3.486446 9.215154 39 H 6.656663 8.724409 4.893691 3.488568 7.530235 40 H 5.151462 7.234546 2.520586 5.648860 6.243918 41 H 4.115231 4.381578 4.989542 10.819226 4.448702 42 H 7.014186 6.012390 8.301162 14.995927 6.952473 43 H 6.635106 5.943172 7.431673 14.705209 6.862531 44 H 3.262831 3.973283 4.035721 10.906567 4.128595 45 H 2.517043 4.195413 2.730797 9.136796 3.752601 46 H 5.578993 6.864236 2.969665 9.615371 6.578059 47 H 6.621087 7.852122 3.465561 10.532018 7.696649 48 H 6.030030 6.830245 4.170469 11.310908 6.892784 11 12 13 14 15 11 C 0.000000 12 C 2.526196 0.000000 13 C 3.337453 1.550170 0.000000 14 C 4.755681 2.547985 1.560060 0.000000 15 C 5.826000 3.914211 2.550751 1.534577 0.000000 16 C 5.433959 2.956609 2.519085 1.506594 2.483369 17 C 7.215271 4.762287 4.811547 3.914158 4.678281 18 C 6.676630 4.354646 4.269939 3.670101 4.345209 19 C 10.405527 8.932875 8.939957 8.923901 9.256560 20 C 7.401376 5.332695 5.288853 4.937122 5.476653 21 C 8.389584 6.364577 6.525106 6.143603 6.766529 22 C 9.275357 7.444707 7.595362 7.343215 7.880844 23 C 9.276423 7.635797 7.630924 7.538008 7.919848 24 C 8.393960 6.804130 6.610729 6.600955 6.860493 25 C 7.410604 5.606997 5.353577 5.237971 5.549769 26 C 3.204841 2.506216 1.524008 2.531158 3.007447 27 C 3.585783 3.567371 2.536667 3.624139 3.676925 28 C 4.216063 4.697442 3.806866 4.769542 4.686281 29 C 4.522004 5.053059 4.347782 5.121566 5.140124 30 C 4.220692 4.367319 3.843092 4.414620 4.682509 31 C 3.565544 3.090523 2.553928 3.112108 3.645293 32 H 3.131690 4.459109 5.181265 6.615919 7.564974 33 H 1.081526 2.858229 3.533797 4.812065 5.838694 34 H 4.330568 2.639192 1.931183 2.516926 3.080896 35 H 4.882052 2.764150 2.165460 1.093078 2.160176 36 H 8.138566 5.719210 5.869583 4.950120 5.679305 37 H 8.625008 6.510552 6.806964 6.303868 7.043744 38 H 10.114026 8.304072 8.555253 8.274764 8.862245 39 H 8.648711 7.269407 6.960614 7.081618 7.203302 40 H 6.857511 5.127007 4.641936 4.613486 4.772107 41 H 3.893030 3.818176 2.738815 3.875535 3.820468 42 H 5.345592 6.097971 5.430693 6.173530 6.109568 43 H 4.877119 5.043948 4.688095 5.085035 5.399728 44 H 2.739810 1.091309 2.188556 2.812823 4.236294 45 H 3.312782 1.091497 2.178737 2.764247 4.187536 46 H 5.995621 4.196728 2.768767 2.164383 1.091919 47 H 6.786050 4.711300 3.502286 2.170087 1.092080 48 H 5.787711 4.240022 2.811285 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737537 6.609163 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715905 3.024820 2.502026 3.721409 1.400894 22 C 5.973020 4.402659 3.774264 2.455102 2.421011 23 C 6.315638 5.195994 4.264347 1.438328 2.790114 24 C 5.539664 4.938890 3.764966 2.455422 2.420930 25 C 4.155424 3.758399 2.487088 3.722705 1.400266 26 C 3.861098 6.236580 5.760362 10.324593 6.780059 27 C 4.887743 7.254509 6.588928 10.604582 7.422734 28 C 6.137824 8.539377 7.938891 11.952579 8.804187 29 C 6.574855 8.973958 8.562235 12.974736 9.576886 30 C 5.853879 8.177499 7.947015 12.754525 9.093685 31 C 4.505685 6.812042 6.585290 11.493611 7.752666 32 H 6.794402 8.027916 7.129972 8.996467 7.234739 33 H 5.689541 7.596730 7.198249 11.304628 8.074381 34 H 2.498512 4.254640 3.238598 7.131612 3.837382 35 H 2.120639 4.258130 4.328280 9.804372 5.703437 36 H 3.489110 1.079825 2.209507 6.601055 2.936011 37 H 4.817910 2.735741 2.724553 4.588809 2.160536 38 H 6.862119 5.069352 4.649797 2.672808 3.405716 39 H 6.185194 5.879154 4.636419 2.673509 3.405666 40 H 3.775454 4.026346 2.685158 4.598349 2.150295 41 H 4.926459 7.183798 6.342027 9.873600 6.990623 42 H 7.640132 10.040746 9.640469 14.000264 10.650486 43 H 6.487054 8.716788 8.629858 13.627484 9.850509 44 H 3.345116 5.071539 4.942245 9.817356 6.063213 45 H 2.569443 3.921450 3.503306 8.052673 4.427177 46 H 2.756641 4.792209 4.175588 8.556138 5.070440 47 H 2.695589 4.495196 4.396654 9.427667 5.582067 48 H 3.437608 5.711955 5.400000 10.231245 6.522193 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428474 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039688 9.088884 9.052716 7.960461 6.744975 27 C 8.742973 9.662089 9.429795 8.224159 7.130933 28 C 10.124835 11.048119 10.798523 9.574745 8.501750 29 C 10.856409 11.878733 11.758062 10.592766 9.439722 30 C 10.305034 11.424542 11.465026 10.395873 9.157477 31 C 8.941631 10.082121 10.177900 9.157447 7.889947 32 H 8.031667 8.485585 8.196404 7.411247 6.896141 33 H 9.086032 10.059217 10.122978 9.227852 8.162504 34 H 5.161029 6.046574 5.877836 4.761876 3.580783 35 H 6.797576 8.069322 8.395014 7.546217 6.170064 36 H 2.925189 4.245392 5.260724 5.278614 4.282386 37 H 1.084724 2.136002 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332239 9.136726 8.770689 7.509955 6.517916 42 H 11.935831 12.948627 12.801991 11.617409 10.484481 43 H 11.011470 12.183011 12.309365 11.289511 10.019150 44 H 7.008697 8.169505 8.490026 7.733602 6.498957 45 H 5.361556 6.453518 6.740592 6.028610 4.845834 46 H 6.427425 7.413051 7.282419 6.126831 4.895346 47 H 6.781939 7.935309 8.076656 7.110681 5.798460 48 H 7.826852 8.927771 8.917585 7.806778 6.524802 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540753 5.471656 6.257543 7.030332 7.084565 33 H 3.038487 3.522532 3.890540 3.874903 3.430497 34 H 3.200153 3.616440 5.002470 5.883954 5.639436 35 H 2.741851 4.021308 4.968897 5.020343 4.064572 36 H 7.287542 8.328405 9.606745 10.007804 9.164811 37 H 8.326311 9.168236 10.531897 11.147186 10.472140 38 H 10.062361 10.680512 12.066663 12.865761 12.364950 39 H 8.198410 8.280143 9.582962 10.695559 10.638787 40 H 5.936279 6.206554 7.557983 8.548065 8.358927 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874755 3.381178 2.166665 1.083613 44 H 2.743359 3.986075 4.912569 4.963871 4.030678 45 H 3.457080 4.471200 5.688120 6.112648 5.416167 46 H 3.348599 3.696525 4.803846 5.520235 5.293101 47 H 4.008416 4.732350 5.658982 5.992660 5.437895 48 H 2.668315 3.178570 3.940606 4.284066 3.914603 31 32 33 34 35 31 C 0.000000 32 H 6.387098 0.000000 33 H 2.975610 4.164453 0.000000 34 H 4.435080 4.943919 4.908548 0.000000 35 H 2.795154 7.125467 4.727469 3.521261 0.000000 36 H 7.803589 8.848411 8.522537 5.294942 5.201030 37 H 9.090458 8.495935 9.251837 5.689596 6.804098 38 H 11.009080 9.252737 10.899716 7.070250 8.938488 39 H 9.472690 7.447999 9.512798 5.041741 8.089533 40 H 7.147475 6.504914 7.574958 2.790707 5.628694 41 H 3.371744 5.127943 4.106751 3.184373 4.515702 42 H 3.388299 7.790143 4.636828 6.936790 6.027321 43 H 2.134360 7.878968 3.949420 6.557288 4.532511 44 H 2.796476 5.164341 2.700423 3.627725 2.583753 45 H 4.097987 4.600119 3.801251 2.521764 3.093853 46 H 4.290358 7.312747 6.170769 2.632700 3.062786 47 H 4.443583 8.541671 6.760771 3.904557 2.515627 48 H 3.114260 7.776418 5.645521 3.731960 2.484139 36 37 38 39 40 36 H 0.000000 37 H 2.306193 0.000000 38 H 4.709975 2.464870 0.000000 39 H 6.292942 4.959580 4.301173 0.000000 40 H 4.751891 4.297531 4.959422 2.479880 0.000000 41 H 8.260564 8.870275 10.178159 7.461164 5.546009 42 H 11.070017 12.230288 13.939936 11.681348 9.573545 43 H 9.652062 11.092706 13.090086 11.586809 9.265053 44 H 5.958034 7.006967 8.971778 8.262603 6.071597 45 H 4.827689 5.469904 7.274711 6.601264 4.537776 46 H 5.805251 6.863078 8.440593 6.354938 4.010043 47 H 5.388763 6.970719 8.869179 7.527262 5.132126 48 H 6.710789 8.106396 9.919720 8.072588 5.681662 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479968 5.961041 4.502700 0.000000 45 H 4.552114 7.167961 6.064815 1.778415 0.000000 46 H 3.525009 6.483670 6.129869 4.755633 4.375152 47 H 4.897467 6.913624 6.022620 4.918730 4.847413 48 H 3.518083 5.187043 4.626098 4.443803 4.750879 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361368 0.0722603 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9196539862 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000017 -0.000010 0.000014 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 597. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2231 1236. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 597. Iteration 1 A^-1*A deviation from orthogonality is 3.68D-15 for 1278 224. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000180 -0.000003488 -0.000001631 2 9 -0.000001006 -0.000001403 -0.000000292 3 9 0.000001373 0.000003420 0.000001110 4 8 0.000000592 0.000000938 0.000000425 5 7 -0.000002478 0.000000906 0.000001038 6 7 -0.000002238 0.000001622 0.000001607 7 7 -0.000003326 0.000002624 0.000002420 8 7 0.000000863 -0.000001145 -0.000000777 9 7 0.000001256 0.000001200 0.000000182 10 6 -0.000002793 0.000002488 0.000001776 11 6 -0.000002608 0.000001324 0.000001413 12 6 -0.000001643 -0.000000468 0.000000262 13 6 -0.000000125 0.000000191 0.000000057 14 6 0.000000609 -0.000001313 -0.000000680 15 6 0.000002202 -0.000000964 -0.000001077 16 6 0.000000142 -0.000001420 -0.000001009 17 6 0.000000154 -0.000002928 -0.000001485 18 6 0.000000306 -0.000001857 -0.000000693 19 6 0.000001066 0.000000696 -0.000000020 20 6 0.000000564 -0.000001134 -0.000000729 21 6 0.000000092 -0.000001736 -0.000000816 22 6 0.000000361 -0.000001220 -0.000000584 23 6 0.000000750 0.000000179 -0.000000310 24 6 0.000001443 0.000000698 -0.000000112 25 6 0.000001325 0.000000028 -0.000000289 26 6 0.000000083 0.000000495 0.000000228 27 6 0.000000765 0.000001790 0.000000480 28 6 0.000000666 0.000002251 0.000000874 29 6 0.000000306 0.000001471 0.000000587 30 6 -0.000000298 0.000000268 0.000000069 31 6 -0.000000543 -0.000000228 0.000000120 32 1 -0.000003221 0.000003300 0.000002487 33 1 -0.000002857 0.000000997 0.000001362 34 1 0.000000613 0.000000614 0.000000135 35 1 0.000000168 -0.000001981 -0.000000915 36 1 -0.000000047 -0.000003839 -0.000001679 37 1 -0.000000510 -0.000002671 -0.000001069 38 1 -0.000000176 -0.000001623 -0.000000711 39 1 0.000001941 0.000001667 0.000000143 40 1 0.000001657 0.000000589 -0.000000304 41 1 0.000001064 0.000002392 0.000000729 42 1 0.000000335 0.000001883 0.000000753 43 1 -0.000000761 -0.000000385 0.000000067 44 1 -0.000002112 -0.000001003 0.000000156 45 1 -0.000001721 -0.000000691 0.000000239 46 1 0.000002602 -0.000000171 -0.000000914 47 1 0.000002668 -0.000001765 -0.000001633 48 1 0.000002317 -0.000000599 -0.000000990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003839 RMS 0.000001443 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 0.000000067 Search for a local minimum. Step number 118 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 118 DE= 1.82D-12 DEPred=-2.72D-11 R=-6.70D-02 Trust test=-6.70D-02 RLast= 9.32D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00204 0.00307 0.00342 0.00554 0.00700 Eigenvalues --- 0.00862 0.01022 0.01317 0.01495 0.01648 Eigenvalues --- 0.01750 0.01832 0.01930 0.02101 0.02112 Eigenvalues --- 0.02153 0.02162 0.02195 0.02200 0.02205 Eigenvalues --- 0.02212 0.02220 0.02227 0.02234 0.02243 Eigenvalues --- 0.02268 0.02276 0.02287 0.02338 0.02474 Eigenvalues --- 0.02491 0.02807 0.03203 0.03739 0.04586 Eigenvalues --- 0.04886 0.05168 0.05396 0.05508 0.05599 Eigenvalues --- 0.05668 0.06044 0.06678 0.06824 0.07035 Eigenvalues --- 0.07976 0.08247 0.08717 0.09532 0.12767 Eigenvalues --- 0.15027 0.15688 0.15949 0.15984 0.15987 Eigenvalues --- 0.16002 0.16005 0.16005 0.16012 0.16014 Eigenvalues --- 0.16048 0.16089 0.16276 0.17225 0.17754 Eigenvalues --- 0.18969 0.20197 0.21973 0.22034 0.22218 Eigenvalues --- 0.22971 0.22995 0.23458 0.23813 0.24209 Eigenvalues --- 0.24499 0.24660 0.24961 0.24975 0.25001 Eigenvalues --- 0.25176 0.25733 0.25913 0.26423 0.28041 Eigenvalues --- 0.29380 0.29564 0.30240 0.31245 0.31700 Eigenvalues --- 0.33340 0.34317 0.34531 0.34644 0.34686 Eigenvalues --- 0.34770 0.35022 0.35045 0.35456 0.35492 Eigenvalues --- 0.35517 0.35549 0.35571 0.35601 0.35704 Eigenvalues --- 0.35759 0.35879 0.36119 0.36500 0.38192 Eigenvalues --- 0.38528 0.39954 0.40565 0.42587 0.42705 Eigenvalues --- 0.43315 0.44137 0.45838 0.46290 0.46714 Eigenvalues --- 0.46977 0.47136 0.47388 0.47807 0.47862 Eigenvalues --- 0.48120 0.49497 0.50525 0.52619 0.52842 Eigenvalues --- 0.53515 0.54115 0.54491 0.56867 0.60117 Eigenvalues --- 0.65158 0.68757 1.31058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-7.27844925D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04242973D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002505 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 -0.00000 0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 0.00000 0.00000 0.00000 0.00000 3.24509 R3 2.55847 0.00000 0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 0.00000 0.00000 0.00000 0.00000 2.65472 R6 1.84069 0.00000 0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 0.00000 0.00000 0.00000 0.00000 2.54744 R8 2.54279 0.00000 0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R11 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 0.00000 0.00000 0.00000 0.00000 2.45928 R14 2.61010 0.00000 0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 R17 2.04379 -0.00000 0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 -0.00000 0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.94809 0.00000 0.00000 0.00000 0.00000 2.94809 R22 2.87996 0.00000 0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 0.00000 0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 -0.00000 0.00000 -0.00000 -0.00000 2.84705 R25 2.06562 -0.00000 0.00000 -0.00000 -0.00000 2.06562 R26 2.06343 -0.00000 0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R28 2.06416 -0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58320 -0.00000 0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 -0.00000 0.00000 0.00000 0.00000 2.04057 R31 2.78605 -0.00000 0.00000 -0.00000 -0.00000 2.78605 R32 2.71805 0.00000 0.00000 0.00000 0.00000 2.71805 R33 2.64731 -0.00000 0.00000 -0.00000 -0.00000 2.64731 R34 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R35 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R37 2.64540 -0.00000 0.00000 -0.00000 -0.00000 2.64540 R38 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 R39 2.64358 -0.00000 0.00000 0.00000 0.00000 2.64358 R40 2.62105 -0.00000 0.00000 -0.00000 -0.00000 2.62105 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63477 0.00000 0.00000 0.00000 0.00000 2.63477 R44 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R45 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R46 2.04525 -0.00000 0.00000 -0.00000 -0.00000 2.04525 R47 2.61831 -0.00000 0.00000 -0.00000 -0.00000 2.61831 R48 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61669 0.00000 0.00000 0.00000 0.00000 2.61670 R51 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 A1 1.56221 0.00000 0.00000 0.00000 0.00000 1.56221 A2 1.87019 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.723838D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963037 7.943687 6.660947 2 9 0 -2.017634 10.800358 2.891121 3 9 0 2.343943 9.541051 -0.062667 4 8 0 1.107477 8.410684 4.434449 5 7 0 1.136128 11.165391 5.059632 6 7 0 2.178833 10.894611 5.869987 7 7 0 2.712376 12.542420 4.419282 8 7 0 -0.481837 7.355683 6.489838 9 7 0 3.710781 4.229975 12.044734 10 6 0 3.096901 11.744555 5.450737 11 6 0 1.473310 12.143714 4.199517 12 6 0 -0.086410 10.390978 5.135924 13 6 0 -0.045353 9.171869 4.179309 14 6 0 -1.329314 8.305104 4.363560 15 6 0 -1.300507 7.076302 3.444788 16 6 0 -1.461609 7.858342 5.796294 17 6 0 -2.194830 7.254309 8.033348 18 6 0 -0.875552 7.013313 7.768704 19 6 0 2.937349 4.702941 11.324591 20 6 0 0.107873 6.426481 8.697199 21 6 0 -0.142364 6.376841 10.074668 22 6 0 0.779913 5.809705 10.939796 23 6 0 1.975695 5.289815 10.430393 24 6 0 2.242040 5.342037 9.058052 25 6 0 1.310258 5.908250 8.200758 26 6 0 0.057532 9.665801 2.741239 27 6 0 1.171742 9.358339 1.961519 28 6 0 1.260279 9.850210 0.668268 29 6 0 0.278761 10.647975 0.102635 30 6 0 -0.837668 10.960964 0.871632 31 6 0 -0.925920 10.468043 2.162609 32 1 0 4.074849 11.795214 5.907739 33 1 0 0.791914 12.527192 3.452294 34 1 0 0.984180 7.984370 5.301531 35 1 0 -2.195663 8.924054 4.116254 36 1 0 -2.751479 7.048928 8.935557 37 1 0 -1.056024 6.799331 10.478838 38 1 0 0.585291 5.774348 12.005627 39 1 0 3.171079 4.938300 8.671739 40 1 0 1.505812 5.946484 7.135424 41 1 0 1.964105 8.743486 2.368319 42 1 0 0.391098 11.011747 -0.911545 43 1 0 -1.638651 11.580985 0.486641 44 1 0 -0.933336 11.037675 4.900439 45 1 0 -0.173321 10.049984 6.169141 46 1 0 -0.411180 6.478179 3.653677 47 1 0 -2.187115 6.460147 3.608850 48 1 0 -1.280073 7.382836 2.396575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823478 0.000000 3 F 8.713357 5.416095 0.000000 4 O 4.663096 4.225958 4.799024 0.000000 5 N 5.454057 3.844724 5.507744 2.824904 0.000000 6 N 5.981003 5.147121 6.087345 3.062427 1.348047 7 N 7.640924 5.267167 5.406647 4.432513 2.188793 8 N 2.555657 5.212986 7.462988 2.804206 4.379176 9 N 9.344339 12.640146 13.291536 9.064875 10.174502 10 C 7.254933 5.796689 5.984981 4.013146 2.081592 11 C 6.586352 3.962726 5.069326 3.758263 1.345588 12 C 4.073071 2.989375 5.801236 2.416401 1.449184 13 C 4.022417 2.863791 4.882559 1.404818 2.478910 14 C 2.842123 2.977945 5.883185 2.440107 3.839813 15 C 3.722908 3.832677 5.626654 2.925473 5.026486 16 C 1.734703 4.171888 7.186179 2.959714 4.269366 17 C 1.717227 6.248868 9.559033 5.019413 5.935893 18 C 2.539747 6.279878 8.836571 4.123385 5.350297 19 C 8.189418 11.526221 12.386649 8.035536 9.179181 20 C 3.984812 7.573580 9.562207 4.807006 6.061887 21 C 4.697307 8.642192 10.906856 6.124597 7.050911 22 C 6.072241 9.874921 11.722770 7.013696 7.961570 23 C 6.755948 10.156446 11.327529 6.815055 8.004520 24 C 6.293451 9.271954 10.041395 5.664056 7.149955 25 C 4.977456 7.949832 9.085700 4.526409 6.126543 26 C 5.239621 2.369810 3.620100 2.354711 2.964302 27 C 6.417341 3.621561 2.346224 2.649068 3.586782 28 C 7.575185 4.072907 1.343195 4.034812 4.585760 29 C 7.799608 3.615565 2.348954 4.945388 5.057135 30 C 6.865663 2.344451 3.607177 4.793870 4.634329 31 C 5.545923 1.353885 4.062410 3.678136 3.623683 32 H 8.058128 6.870813 6.612339 4.736129 3.122827 33 H 6.738222 3.345210 4.866291 4.243801 2.134601 34 H 4.174948 4.769775 5.748637 0.974051 3.193822 35 H 2.832921 2.247924 6.200975 3.357905 4.124850 36 H 2.453407 7.151711 10.636825 6.083247 6.861600 37 H 4.418433 8.631707 11.410527 6.619051 7.296287 38 H 6.772169 10.728943 12.764193 8.034033 8.809859 39 H 7.120605 9.731496 9.907538 5.854103 7.480976 40 H 4.917780 7.347712 8.089245 3.677801 5.628728 41 H 6.583544 4.512017 2.586519 2.261297 3.714073 42 H 8.832092 4.506323 2.587884 5.988187 6.019438 43 H 7.287385 2.556273 4.508229 5.759966 5.365106 44 H 4.097784 2.295513 6.132933 3.359039 2.079503 45 H 3.529996 3.835357 6.740257 2.708671 2.046900 46 H 4.207536 4.673695 5.548252 2.578857 5.132332 47 H 3.481126 4.402419 6.595642 3.916701 5.940373 48 H 4.618635 3.531010 4.882546 3.302998 5.218968 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470726 6.433696 0.000000 9 N 9.213671 11.324357 7.629218 0.000000 10 C 1.319479 1.359539 5.757542 10.016314 0.000000 11 C 2.201929 1.320056 5.656272 11.365781 2.088283 12 C 2.433889 3.602150 3.347008 10.005411 3.473434 13 C 3.282260 4.361567 2.971127 10.019769 4.255467 14 C 4.613238 5.856040 2.478039 10.050357 5.709917 15 C 5.706739 6.850643 3.165534 10.352471 6.719643 16 C 4.741010 6.423309 1.301393 8.886038 6.000173 17 C 6.087763 8.068845 2.308039 7.753326 7.405039 18 C 5.291396 7.393435 1.381205 6.860456 6.598333 19 C 8.286424 10.449465 6.488660 1.157800 9.171256 20 C 5.678573 7.904980 2.466498 5.386239 6.910551 21 C 6.593750 8.840096 3.731538 4.830830 7.790117 22 C 7.315478 9.569794 4.876903 3.508051 8.409557 23 C 7.228576 9.448621 5.082838 2.596128 8.229079 24 C 6.403033 8.578165 4.250882 3.509153 7.398361 25 C 5.572317 7.763872 2.869479 4.832729 6.694562 26 C 3.974790 4.258986 4.436166 11.377586 4.571691 27 C 4.318620 4.307263 5.220214 11.593880 4.644879 28 C 5.384459 4.840112 6.568738 12.923467 5.462027 29 C 6.077290 5.305172 7.225930 13.985107 6.143826 30 C 5.838427 5.262095 6.684977 13.814225 6.087943 31 C 4.854493 4.757396 5.348730 12.572545 5.350174 32 H 2.099379 2.151779 6.388401 9.748235 1.080648 33 H 3.230186 2.150226 6.131364 12.296082 3.149486 34 H 3.196849 4.953872 1.989103 8.185391 4.315651 35 H 5.108315 6.105182 3.321278 10.944462 6.143883 36 H 6.963833 8.968217 3.350659 7.705471 8.270213 37 H 6.962552 9.159810 4.068334 5.637025 8.184364 38 H 8.148776 10.386718 5.836378 3.486446 9.215104 39 H 6.656726 8.724473 4.893692 3.488567 7.530303 40 H 5.151529 7.234611 2.520589 5.648860 6.243986 41 H 4.115231 4.381582 4.989544 10.819226 4.448701 42 H 7.014192 6.012405 8.301162 14.995929 6.952482 43 H 6.635111 5.943186 7.431674 14.705213 6.862540 44 H 3.262833 3.973284 4.035729 10.906583 4.128597 45 H 2.517045 4.195413 2.730803 9.136813 3.752603 46 H 5.578984 6.864239 2.969649 9.615343 6.578052 47 H 6.621080 7.852124 3.465552 10.531998 7.696644 48 H 6.030023 6.830249 4.170458 11.310885 6.892779 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337455 1.550169 0.000000 14 C 4.755685 2.547985 1.560060 0.000000 15 C 5.826005 3.914211 2.550751 1.534577 0.000000 16 C 5.433955 2.956604 2.519083 1.506594 2.483369 17 C 7.215247 4.762267 4.811539 3.914158 4.678289 18 C 6.676621 4.354640 4.269936 3.670099 4.345205 19 C 10.405537 8.932887 8.939960 8.923897 9.256542 20 C 7.401373 5.332697 5.288853 4.937120 5.476643 21 C 8.389555 6.364559 6.525094 6.143599 6.766525 22 C 9.275335 7.444696 7.595354 7.343210 7.880835 23 C 9.276430 7.635806 7.630926 7.538005 7.919831 24 C 8.393993 6.804158 6.610742 6.600954 6.860470 25 C 7.410636 5.607025 5.353592 5.237971 5.549747 26 C 3.204848 2.506216 1.524008 2.531159 3.007450 27 C 3.585790 3.567371 2.536667 3.624139 3.676927 28 C 4.216072 4.697442 3.806866 4.769542 4.686284 29 C 4.522015 5.053059 4.347782 5.121565 5.140128 30 C 4.220703 4.367318 3.843092 4.414620 4.682516 31 C 3.565554 3.090522 2.553927 3.112108 3.645299 32 H 3.131690 4.459109 5.181262 6.615916 7.564966 33 H 1.081526 2.858230 3.533803 4.812073 5.838706 34 H 4.330569 2.639195 1.931185 2.516926 3.080889 35 H 4.882060 2.764153 2.165462 1.093078 2.160175 36 H 8.138536 5.719187 5.869574 4.950121 5.679315 37 H 8.624954 6.510515 6.806943 6.303862 7.043746 38 H 10.113988 8.304051 8.555239 8.274759 8.862239 39 H 8.648768 7.269450 6.960637 7.081618 7.203273 40 H 6.857570 5.127055 4.641965 4.613486 4.772076 41 H 3.893034 3.818177 2.738816 3.875535 3.820468 42 H 5.345604 6.097971 5.430693 6.173529 6.109573 43 H 4.877131 5.043947 4.688095 5.085035 5.399735 44 H 2.739810 1.091309 2.188556 2.812825 4.236297 45 H 3.312781 1.091497 2.178737 2.764244 4.187532 46 H 5.995626 4.196728 2.768769 2.164384 1.091919 47 H 6.786054 4.711300 3.502286 2.170086 1.092080 48 H 5.787718 4.240022 2.811283 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737536 6.609162 5.702663 0.000000 20 C 3.595657 2.535437 1.474314 4.228441 0.000000 21 C 4.715903 3.024823 2.502026 3.721409 1.400894 22 C 5.973019 4.402661 3.774264 2.455102 2.421011 23 C 6.315637 5.195993 4.264346 1.438328 2.790113 24 C 5.539664 4.938888 3.764965 2.455422 2.420930 25 C 4.155425 3.758396 2.487087 3.722704 1.400266 26 C 3.861096 6.236573 5.760360 10.324595 6.780058 27 C 4.887743 7.254506 6.588927 10.604584 7.422734 28 C 6.137823 8.539373 7.938889 11.952580 8.804186 29 C 6.574853 8.973953 8.562232 12.974738 9.576886 30 C 5.853876 8.177491 7.947011 12.754527 9.093684 31 C 4.505682 6.812033 6.585286 11.493614 7.752665 32 H 6.794391 8.027883 7.129954 8.996473 7.234727 33 H 5.689540 7.596709 7.198243 11.304639 8.074380 34 H 2.498512 4.254635 3.238595 7.131612 3.837381 35 H 2.120639 4.258130 4.328280 9.804372 5.703438 36 H 3.489110 1.079825 2.209506 6.601053 2.936009 37 H 4.817907 2.735747 2.724553 4.588810 2.160535 38 H 6.862117 5.069355 4.649797 2.672808 3.405716 39 H 6.185194 5.879151 4.636418 2.673508 3.405666 40 H 3.775455 4.026341 2.685156 4.598349 2.150295 41 H 4.926460 7.183797 6.342027 9.873601 6.990624 42 H 7.640130 10.040740 9.640466 14.000266 10.650485 43 H 6.487051 8.716779 8.629854 13.627487 9.850508 44 H 3.345114 5.071523 4.942243 9.817371 6.063218 45 H 2.569435 3.921424 3.503298 8.052689 4.427180 46 H 2.756639 4.792213 4.175579 8.556111 5.070424 47 H 2.695592 4.495212 4.396654 9.427649 5.582060 48 H 3.437608 5.711962 5.399995 10.231224 6.522183 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428475 1.398923 0.000000 25 C 2.416863 2.791650 2.407601 1.387000 0.000000 26 C 8.039677 9.088875 9.052718 7.960474 6.744988 27 C 8.742962 9.662080 9.429796 8.224171 7.130947 28 C 10.124824 11.048110 10.798524 9.574757 8.501762 29 C 10.856398 11.878724 11.758063 10.592778 9.439734 30 C 10.305024 11.424534 11.465028 10.395885 9.157489 31 C 8.941620 10.082113 10.177901 9.157458 7.889959 32 H 8.031622 8.485548 8.196406 7.411286 6.896176 33 H 9.086008 10.059198 10.122986 9.227884 8.162536 34 H 5.161016 6.046563 5.877836 4.761889 3.580799 35 H 6.797575 8.069321 8.395014 7.546218 6.170067 36 H 2.925193 4.245395 5.260721 5.278609 4.282381 37 H 1.084724 2.136002 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875115 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392466 2.145666 1.083807 41 H 8.332228 9.136717 8.770690 7.509968 6.517931 42 H 11.935820 12.948618 12.801992 11.617420 10.484493 43 H 11.011460 12.183004 12.309367 11.289522 10.019161 44 H 7.008684 8.169500 8.490038 7.733631 6.498986 45 H 5.361537 6.453509 6.740605 6.028644 4.845868 46 H 6.427415 7.413035 7.282394 6.126799 4.895315 47 H 6.781943 7.935307 8.076640 7.110652 5.798433 48 H 7.826846 8.927761 8.917566 7.806754 6.524780 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540754 5.471657 6.257548 7.030340 7.084573 33 H 3.038499 3.522543 3.890553 3.874919 3.430514 34 H 3.200154 3.616441 5.002471 5.883955 5.639437 35 H 2.741851 4.021307 4.968895 5.020341 4.064570 36 H 7.287534 8.328400 9.606741 10.007798 9.164802 37 H 8.326290 9.168216 10.531876 11.147166 10.472120 38 H 10.062347 10.680497 12.066648 12.865746 12.364936 39 H 8.198431 8.280165 9.582983 10.695580 10.638807 40 H 5.936304 6.206581 7.558008 8.548088 8.358948 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166665 1.083613 44 H 2.743356 3.986072 4.912565 4.963867 4.030673 45 H 3.457080 4.471202 5.688121 6.112648 5.416165 46 H 3.348607 3.696534 4.803857 5.520246 5.293112 47 H 4.008417 4.732350 5.658982 5.992662 5.437897 48 H 2.668316 3.178567 3.940606 4.284071 3.914611 31 32 33 34 35 31 C 0.000000 32 H 6.387102 0.000000 33 H 2.975624 4.164453 0.000000 34 H 4.435081 4.943911 4.908552 0.000000 35 H 2.795153 7.125469 4.727480 3.521263 0.000000 36 H 7.803579 8.848371 8.522511 5.294936 5.201030 37 H 9.090437 8.495861 9.251789 5.689575 6.804094 38 H 11.009066 9.252680 10.899684 7.070234 8.938487 39 H 9.472710 7.448071 9.512850 5.041762 8.089536 40 H 7.147497 6.504983 7.575013 2.790742 5.628696 41 H 3.371744 5.127941 4.106759 3.184374 4.515700 42 H 3.388299 7.790152 4.636843 6.936791 6.027318 43 H 2.134360 7.878977 3.949436 6.557290 4.532509 44 H 2.796472 5.164343 2.700421 3.627729 2.583759 45 H 4.097984 4.600121 3.801250 2.521769 3.093853 46 H 4.290368 7.312737 6.170782 2.632691 3.062786 47 H 4.443586 8.541664 6.760781 3.904553 2.515625 48 H 3.114268 7.776409 5.645536 3.731950 2.484141 36 37 38 39 40 36 H 0.000000 37 H 2.306206 0.000000 38 H 4.709980 2.464871 0.000000 39 H 6.292936 4.959581 4.301173 0.000000 40 H 4.751882 4.297530 4.959422 2.479881 0.000000 41 H 8.260561 8.870256 10.178144 7.461188 5.546038 42 H 11.070011 12.230267 13.939921 11.681369 9.573567 43 H 9.652052 11.092686 13.090072 11.586828 9.265072 44 H 5.958014 7.006936 8.971763 8.262644 6.071641 45 H 4.827659 5.469863 7.274691 6.601312 4.537830 46 H 5.805257 6.863074 8.440581 6.354900 4.010003 47 H 5.388782 6.970735 8.869183 7.527224 5.132084 48 H 6.710799 8.106396 9.919712 8.072557 5.681633 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479966 5.961037 4.502696 0.000000 45 H 4.552117 7.167961 6.064813 1.778415 0.000000 46 H 3.525016 6.483682 6.129880 4.755636 4.375148 47 H 4.897467 6.913625 6.022623 4.918732 4.847409 48 H 3.518076 5.187048 4.626109 4.443806 4.750876 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361370 0.0722602 0.0650453 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9198931534 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000002 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2750. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2365 53. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3283. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2240 203. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 -0.000000040 -0.000003286 -0.000001400 2 9 -0.000001045 -0.000001438 -0.000000353 3 9 0.000001323 0.000003441 0.000001140 4 8 0.000000482 0.000001099 0.000000124 5 7 -0.000002127 0.000000759 0.000001120 6 7 -0.000002419 0.000001527 0.000001358 7 7 -0.000003233 0.000002306 0.000001958 8 7 0.000000546 -0.000000911 -0.000000703 9 7 0.000001149 0.000001239 0.000000127 10 6 -0.000003102 0.000002648 0.000002224 11 6 -0.000002875 0.000001534 0.000001573 12 6 -0.000001527 -0.000000138 0.000000451 13 6 -0.000000011 -0.000000176 0.000000013 14 6 0.000000704 -0.000001106 -0.000000779 15 6 0.000002109 -0.000000884 -0.000001098 16 6 0.000000700 -0.000002085 -0.000000845 17 6 -0.000000043 -0.000003177 -0.000001382 18 6 0.000000465 -0.000001689 -0.000001095 19 6 0.000001156 0.000000695 -0.000000002 20 6 0.000000643 -0.000001144 -0.000000641 21 6 0.000000019 -0.000001802 -0.000000769 22 6 0.000000093 -0.000001112 -0.000000616 23 6 0.000001044 -0.000000004 -0.000000194 24 6 0.000001446 0.000000735 -0.000000125 25 6 0.000001261 0.000000181 -0.000000430 26 6 0.000000051 0.000000585 0.000000207 27 6 0.000000604 0.000001753 0.000000689 28 6 0.000000864 0.000002207 0.000000627 29 6 0.000000209 0.000001503 0.000000604 30 6 -0.000000372 0.000000202 0.000000367 31 6 -0.000000302 -0.000000181 -0.000000070 32 1 -0.000003171 0.000003301 0.000002493 33 1 -0.000002858 0.000000983 0.000001303 34 1 0.000000510 0.000000660 0.000000113 35 1 0.000000218 -0.000001900 -0.000000947 36 1 -0.000000106 -0.000003823 -0.000001716 37 1 -0.000000474 -0.000002770 -0.000001085 38 1 -0.000000191 -0.000001686 -0.000000660 39 1 0.000001991 0.000001710 0.000000147 40 1 0.000001689 0.000000612 -0.000000215 41 1 0.000001096 0.000002368 0.000000757 42 1 0.000000364 0.000001880 0.000000724 43 1 -0.000000738 -0.000000387 0.000000063 44 1 -0.000002053 -0.000000998 0.000000233 45 1 -0.000001667 -0.000000654 0.000000228 46 1 0.000002654 -0.000000161 -0.000000876 47 1 0.000002656 -0.000001806 -0.000001639 48 1 0.000002311 -0.000000608 -0.000001003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003823 RMS 0.000001446 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 0.000000073 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= -3.64D-11 DEPred=-1.72D-11 R= 2.11D+00 Trust test= 2.11D+00 RLast= 7.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00204 0.00307 0.00342 0.00554 0.00700 Eigenvalues --- 0.00862 0.01022 0.01317 0.01495 0.01648 Eigenvalues --- 0.01750 0.01832 0.01930 0.02101 0.02112 Eigenvalues --- 0.02153 0.02162 0.02195 0.02200 0.02205 Eigenvalues --- 0.02212 0.02220 0.02227 0.02234 0.02243 Eigenvalues --- 0.02268 0.02276 0.02287 0.02338 0.02474 Eigenvalues --- 0.02491 0.02807 0.03203 0.03739 0.04586 Eigenvalues --- 0.04886 0.05168 0.05396 0.05508 0.05599 Eigenvalues --- 0.05668 0.06044 0.06678 0.06824 0.07035 Eigenvalues --- 0.07976 0.08247 0.08717 0.09532 0.12767 Eigenvalues --- 0.15027 0.15688 0.15949 0.15984 0.15987 Eigenvalues --- 0.16002 0.16005 0.16005 0.16012 0.16014 Eigenvalues --- 0.16048 0.16089 0.16276 0.17225 0.17754 Eigenvalues --- 0.18969 0.20197 0.21973 0.22034 0.22218 Eigenvalues --- 0.22971 0.22995 0.23458 0.23813 0.24209 Eigenvalues --- 0.24499 0.24660 0.24961 0.24975 0.25001 Eigenvalues --- 0.25176 0.25733 0.25913 0.26423 0.28041 Eigenvalues --- 0.29380 0.29564 0.30240 0.31245 0.31700 Eigenvalues --- 0.33340 0.34317 0.34531 0.34644 0.34686 Eigenvalues --- 0.34770 0.35022 0.35045 0.35456 0.35492 Eigenvalues --- 0.35517 0.35549 0.35571 0.35601 0.35704 Eigenvalues --- 0.35759 0.35879 0.36119 0.36500 0.38192 Eigenvalues --- 0.38528 0.39954 0.40565 0.42587 0.42705 Eigenvalues --- 0.43315 0.44137 0.45838 0.46290 0.46714 Eigenvalues --- 0.46977 0.47136 0.47388 0.47807 0.47862 Eigenvalues --- 0.48120 0.49497 0.50525 0.52619 0.52842 Eigenvalues --- 0.53515 0.54115 0.54491 0.56867 0.60117 Eigenvalues --- 0.65158 0.68757 1.31058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-1.02988816D-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= 2.04242984D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003263 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 0.00000 0.00000 3.27811 R2 3.24509 -0.00000 0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 -0.00000 0.00000 0.00000 0.00000 2.55847 R4 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 -0.00000 0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 -0.00000 0.00000 0.00000 0.00000 1.84069 R7 2.54744 -0.00000 0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 -0.00000 0.00000 0.00000 0.00000 2.54279 R9 2.73856 -0.00000 0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 -0.00000 0.00000 0.00000 0.00000 2.49345 R11 2.56916 0.00000 0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 -0.00000 0.00000 -0.00000 -0.00000 2.45928 R14 2.61010 0.00000 0.00000 0.00000 0.00000 2.61010 R15 2.18792 -0.00000 0.00000 -0.00000 -0.00000 2.18792 R16 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R17 2.04379 0.00000 0.00000 0.00000 0.00000 2.04379 R18 2.92940 0.00000 0.00000 0.00000 0.00000 2.92940 R19 2.06227 -0.00000 0.00000 -0.00000 -0.00000 2.06227 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.94809 -0.00000 0.00000 -0.00000 -0.00000 2.94809 R22 2.87996 -0.00000 0.00000 0.00000 0.00000 2.87996 R23 2.89993 -0.00000 0.00000 0.00000 0.00000 2.89993 R24 2.84705 0.00000 0.00000 0.00000 0.00000 2.84705 R25 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 R26 2.06343 0.00000 0.00000 0.00000 0.00000 2.06343 R27 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R28 2.06416 0.00000 0.00000 -0.00000 -0.00000 2.06416 R29 2.58320 0.00000 0.00000 0.00000 0.00000 2.58320 R30 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 0.00000 0.00000 0.00000 0.00000 2.78605 R32 2.71805 -0.00000 0.00000 -0.00000 -0.00000 2.71805 R33 2.64731 0.00000 0.00000 0.00000 0.00000 2.64731 R34 2.64612 0.00000 0.00000 -0.00000 -0.00000 2.64612 R35 2.61895 -0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R37 2.64540 0.00000 0.00000 0.00000 0.00000 2.64540 R38 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R39 2.64358 0.00000 0.00000 -0.00000 -0.00000 2.64358 R40 2.62105 0.00000 0.00000 0.00000 0.00000 2.62105 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63477 -0.00000 0.00000 -0.00000 -0.00000 2.63477 R44 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R45 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R46 2.04525 0.00000 0.00000 0.00000 0.00000 2.04525 R47 2.61831 0.00000 0.00000 -0.00000 -0.00000 2.61831 R48 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61670 -0.00000 0.00000 -0.00000 -0.00000 2.61669 R51 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 A1 1.56221 0.00000 0.00000 0.00000 0.00000 1.56221 A2 1.87019 -0.00000 0.00000 -0.00000 -0.00000 1.87019 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11010 -0.00000 0.00000 0.00000 0.00000 2.11010 A5 2.25696 -0.00000 0.00000 -0.00000 -0.00000 2.25696 A6 1.79034 -0.00000 0.00000 -0.00000 -0.00000 1.79034 A7 1.78701 -0.00000 0.00000 0.00000 0.00000 1.78701 A8 1.95473 -0.00000 0.00000 0.00000 0.00000 1.95473 A9 2.00678 0.00000 0.00000 -0.00000 -0.00000 2.00678 A10 2.12408 -0.00000 0.00000 -0.00000 -0.00000 2.12408 A11 2.15231 -0.00000 0.00000 0.00000 0.00000 2.15231 A12 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A13 2.14307 0.00000 0.00000 0.00000 0.00000 2.14307 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94488 -0.00000 0.00000 -0.00000 -0.00000 1.94488 A16 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A17 1.85871 0.00000 0.00000 -0.00000 -0.00000 1.85871 A18 1.93203 0.00000 0.00000 0.00000 0.00000 1.93203 A19 1.91832 0.00000 0.00000 -0.00000 -0.00000 1.91832 A20 1.90455 -0.00000 0.00000 0.00000 0.00000 1.90455 A21 1.91323 -0.00000 0.00000 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-0.00000 -0.00000 0.02546 D103 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D104 3.13583 0.00000 0.00000 -0.00000 -0.00000 3.13583 D105 -0.02050 -0.00000 0.00000 -0.00000 -0.00000 -0.02050 D106 3.10838 0.00000 0.00000 -0.00000 -0.00000 3.10838 D107 -3.13041 -0.00000 0.00000 -0.00000 -0.00000 -3.13041 D108 -0.00154 -0.00000 0.00000 -0.00000 -0.00000 -0.00154 D109 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D110 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D111 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D112 -3.13437 -0.00000 0.00000 0.00000 0.00000 -3.13437 D113 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00006 -0.00000 0.00000 0.00000 0.00000 -0.00006 D115 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D116 3.13938 -0.00000 0.00000 -0.00000 -0.00000 3.13938 D117 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D118 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D119 -3.14066 -0.00000 0.00000 0.00000 0.00000 -3.14066 D120 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D121 3.13044 0.00000 0.00000 0.00000 0.00000 3.13044 D122 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D123 -0.01004 0.00000 0.00000 0.00000 0.00000 -0.01003 D124 -3.13907 -0.00000 0.00000 -0.00000 -0.00000 -3.13907 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 0.000033 0.000004 NO Predicted change in Energy=-2.774702D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963050 7.943658 6.660942 2 9 0 -2.017627 10.800374 2.891129 3 9 0 2.343933 9.541033 -0.062672 4 8 0 1.107470 8.410673 4.434444 5 7 0 1.136145 11.165382 5.059626 6 7 0 2.178851 10.894601 5.869980 7 7 0 2.712398 12.542399 4.419264 8 7 0 -0.481840 7.355693 6.489844 9 7 0 3.710791 4.230009 12.044746 10 6 0 3.096921 11.744540 5.450724 11 6 0 1.473329 12.143699 4.199505 12 6 0 -0.086396 10.390976 5.135928 13 6 0 -0.045354 9.171867 4.179310 14 6 0 -1.329322 8.305114 4.363565 15 6 0 -1.300534 7.076318 3.444785 16 6 0 -1.461615 7.858342 5.796297 17 6 0 -2.194842 7.254276 8.033340 18 6 0 -0.875559 7.013304 7.768704 19 6 0 2.937358 4.702968 11.324600 20 6 0 0.107871 6.426481 8.697200 21 6 0 -0.142390 6.376795 10.074664 22 6 0 0.779891 5.809668 10.939794 23 6 0 1.975700 5.289832 10.430399 24 6 0 2.242068 5.342100 9.058065 25 6 0 1.310282 5.908304 8.200768 26 6 0 0.057530 9.665800 2.741240 27 6 0 1.171736 9.358329 1.961518 28 6 0 1.260273 9.850201 0.668266 29 6 0 0.278760 10.647975 0.102637 30 6 0 -0.837664 10.960973 0.871637 31 6 0 -0.925917 10.468050 2.162614 32 1 0 4.074871 11.795196 5.907722 33 1 0 0.791933 12.527175 3.452281 34 1 0 0.984174 7.984362 5.301528 35 1 0 -2.195666 8.924075 4.116270 36 1 0 -2.751495 7.048880 8.935544 37 1 0 -1.056072 6.799242 10.478829 38 1 0 0.585250 5.774276 12.005621 39 1 0 3.171128 4.938405 8.671758 40 1 0 1.505855 5.946572 7.135440 41 1 0 1.964094 8.743469 2.368315 42 1 0 0.391098 11.011747 -0.911543 43 1 0 -1.638642 11.581001 0.486650 44 1 0 -0.933320 11.037679 4.900450 45 1 0 -0.173302 10.049981 6.169144 46 1 0 -0.411209 6.478188 3.653660 47 1 0 -2.187145 6.460168 3.608854 48 1 0 -1.280111 7.382858 2.396574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823498 0.000000 3 F 8.713361 5.416095 0.000000 4 O 4.663103 4.225958 4.799022 0.000000 5 N 5.454092 3.844722 5.507740 2.824906 0.000000 6 N 5.981039 5.147121 6.087343 3.062437 1.348047 7 N 7.640958 5.267161 5.406636 4.432515 2.188793 8 N 2.555656 5.212985 7.462987 2.804204 4.379170 9 N 9.344340 12.640141 13.291533 9.064873 10.174483 10 C 7.254969 5.796686 5.984978 4.013154 2.081592 11 C 6.586385 3.962719 5.069317 3.758262 1.345588 12 C 4.073103 2.989378 5.801236 2.416401 1.449184 13 C 4.022430 2.863792 4.882559 1.404818 2.478910 14 C 2.842122 2.977944 5.883185 2.440107 3.839812 15 C 3.722889 3.832668 5.626652 2.925477 5.026486 16 C 1.734703 4.171894 7.186178 2.959715 4.269374 17 C 1.717227 6.248884 9.559035 5.019419 5.935925 18 C 2.539747 6.279884 8.836571 4.123388 5.350308 19 C 8.189419 11.526216 12.386645 8.035534 9.179164 20 C 3.984812 7.573582 9.562205 4.807006 6.061887 21 C 4.697306 8.642206 10.906868 6.124613 7.050944 22 C 6.072240 9.874931 11.722780 7.013709 7.961593 23 C 6.755950 10.156443 11.327526 6.815053 8.004508 24 C 6.293453 9.271939 10.041377 5.664037 7.149908 25 C 4.977459 7.949817 9.085681 4.526387 6.126497 26 C 5.239631 2.369810 3.620101 2.354710 2.964299 27 C 6.417346 3.621561 2.346225 2.649066 3.586779 28 C 7.575192 4.072908 1.343195 4.034810 4.585756 29 C 7.799617 3.615565 2.348954 4.945386 5.057130 30 C 6.865676 2.344451 3.607177 4.793868 4.634324 31 C 5.545938 1.353885 4.062410 3.678136 3.623679 32 H 8.058165 6.870811 6.612337 4.736139 3.122826 33 H 6.738251 3.345200 4.866276 4.243795 2.134601 34 H 4.174954 4.769775 5.748635 0.974052 3.193821 35 H 2.832923 2.247924 6.200979 3.357905 4.124844 36 H 2.453405 7.151728 10.636828 6.083255 6.861638 37 H 4.418429 8.631734 11.410552 6.619079 7.296352 38 H 6.772166 10.728960 12.764212 8.034053 8.809900 39 H 7.120608 9.731470 9.907507 5.854071 7.480902 40 H 4.917786 7.347686 8.089211 3.677755 5.628647 41 H 6.583547 4.512016 2.586519 2.261294 3.714070 42 H 8.832101 4.506323 2.587884 5.988185 6.019432 43 H 7.287400 2.556273 4.508229 5.759965 5.365100 44 H 4.097816 2.295518 6.132937 3.359039 2.079503 45 H 3.530036 3.835362 6.740254 2.708670 2.046900 46 H 4.207521 4.673684 5.548239 2.578858 5.132332 47 H 3.481094 4.402415 6.595642 3.916702 5.940373 48 H 4.618616 3.530995 4.882551 3.303008 5.218968 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470725 6.433691 0.000000 9 N 9.213651 11.324336 7.629219 0.000000 10 C 1.319479 1.359539 5.757541 10.016294 0.000000 11 C 2.201929 1.320056 5.656266 11.365762 2.088283 12 C 2.433889 3.602149 3.347000 10.005394 3.473433 13 C 3.282264 4.361566 2.971124 10.019764 4.255470 14 C 4.613242 5.856038 2.478041 10.050361 5.709920 15 C 5.706748 6.850640 3.165548 10.352497 6.719650 16 C 4.741022 6.423316 1.301393 8.886040 6.000183 17 C 6.087798 8.068878 2.308039 7.753326 7.405075 18 C 5.291412 7.393448 1.381205 6.860457 6.598349 19 C 8.286407 10.449447 6.488661 1.157800 9.171238 20 C 5.678577 7.904983 2.466499 5.386240 6.910556 21 C 6.593792 8.840138 3.731541 4.830830 7.790163 22 C 7.315508 9.569826 4.876906 3.508050 8.409591 23 C 7.228564 9.448608 5.082840 2.596128 8.229068 24 C 6.402980 8.578111 4.250881 3.509154 7.398305 25 C 5.572266 7.763821 2.869477 4.832730 6.694511 26 C 3.974791 4.258979 4.436164 11.377581 4.571690 27 C 4.318621 4.307256 5.220211 11.593876 4.644878 28 C 5.384458 4.840102 6.568737 12.923463 5.462023 29 C 6.077286 5.305158 7.225929 13.985103 6.143819 30 C 5.838424 5.262082 6.684976 13.814220 6.087936 31 C 4.854492 4.757386 5.348729 12.572540 5.350170 32 H 2.099378 2.151779 6.388402 9.748214 1.080648 33 H 3.230187 2.150226 6.131355 12.296063 3.149486 34 H 3.196854 4.953872 1.989100 8.185389 4.315656 35 H 5.108313 6.105175 3.321277 10.944461 6.143880 36 H 6.963876 8.968259 3.350659 7.705473 8.270258 37 H 6.962628 9.159888 4.068339 5.637023 8.184447 38 H 8.148827 10.386773 5.836382 3.486445 9.215162 39 H 6.656639 8.724383 4.893690 3.488569 7.530208 40 H 5.151437 7.234521 2.520585 5.648860 6.243892 41 H 4.115233 4.381577 4.989541 10.819223 4.448704 42 H 7.014188 6.012390 8.301161 14.995924 6.952474 43 H 6.635107 5.943172 7.431673 14.705207 6.862531 44 H 3.262831 3.973284 4.035719 10.906562 4.128595 45 H 2.517043 4.195413 2.730794 9.136791 3.752601 46 H 5.578995 6.864235 2.969670 9.615379 6.578060 47 H 6.621088 7.852122 3.465564 10.532024 7.696650 48 H 6.030033 6.830246 4.170471 11.310914 6.892786 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337452 1.550170 0.000000 14 C 4.755681 2.547985 1.560059 0.000000 15 C 5.825999 3.914211 2.550751 1.534577 0.000000 16 C 5.433960 2.956611 2.519085 1.506594 2.483368 17 C 7.215278 4.762293 4.811549 3.914158 4.678279 18 C 6.676631 4.354647 4.269939 3.670101 4.345210 19 C 10.405519 8.932871 8.939955 8.923901 9.256565 20 C 7.401373 5.332694 5.288852 4.937123 5.476656 21 C 8.389590 6.364581 6.525108 6.143604 6.766530 22 C 9.275360 7.444709 7.595364 7.343216 7.880846 23 C 9.276417 7.635793 7.630922 7.538009 7.919852 24 C 8.393945 6.804120 6.610723 6.600955 6.860500 25 C 7.410590 5.606987 5.353571 5.237971 5.549775 26 C 3.204841 2.506216 1.524008 2.531159 3.007446 27 C 3.585781 3.567370 2.536667 3.624139 3.676925 28 C 4.216062 4.697442 3.806866 4.769542 4.686280 29 C 4.522003 5.053059 4.347782 5.121566 5.140122 30 C 4.220691 4.367319 3.843092 4.414620 4.682508 31 C 3.565544 3.090523 2.553928 3.112108 3.645291 32 H 3.131690 4.459109 5.181266 6.615920 7.564976 33 H 1.081526 2.858229 3.533796 4.812064 5.838691 34 H 4.330567 2.639191 1.931183 2.516927 3.080898 35 H 4.882051 2.764149 2.165460 1.093078 2.160176 36 H 8.138574 5.719217 5.869586 4.950120 5.679303 37 H 8.625022 6.510562 6.806970 6.303870 7.043743 38 H 10.114033 8.304078 8.555257 8.274765 8.862246 39 H 8.648689 7.269394 6.960606 7.081617 7.203310 40 H 6.857489 5.126991 4.641926 4.613485 4.772115 41 H 3.893028 3.818176 2.738815 3.875534 3.820468 42 H 5.345592 6.097971 5.430693 6.173530 6.109567 43 H 4.877119 5.043948 4.688095 5.085036 5.399727 44 H 2.739811 1.091309 2.188556 2.812823 4.236294 45 H 3.312782 1.091497 2.178737 2.764246 4.187536 46 H 5.995619 4.196728 2.768766 2.164383 1.091919 47 H 6.786049 4.711300 3.502286 2.170087 1.092080 48 H 5.787711 4.240022 2.811286 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737537 6.609163 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715905 3.024820 2.502026 3.721408 1.400894 22 C 5.973021 4.402658 3.774264 2.455102 2.421011 23 C 6.315638 5.195994 4.264347 1.438328 2.790114 24 C 5.539664 4.938891 3.764966 2.455422 2.420930 25 C 4.155424 3.758400 2.487088 3.722705 1.400266 26 C 3.861098 6.236582 5.760363 10.324591 6.780058 27 C 4.887743 7.254510 6.588928 10.604580 7.422733 28 C 6.137824 8.539378 7.938890 11.952576 8.804186 29 C 6.574855 8.973960 8.562235 12.974733 9.576886 30 C 5.853879 8.177501 7.947015 12.754522 9.093684 31 C 4.505686 6.812045 6.585291 11.493609 7.752666 32 H 6.794403 8.027921 7.129972 8.996455 7.234735 33 H 5.689542 7.596736 7.198250 11.304622 8.074379 34 H 2.498512 4.254641 3.238598 7.131610 3.837381 35 H 2.120639 4.258130 4.328280 9.804372 5.703437 36 H 3.489110 1.079825 2.209507 6.601056 2.936011 37 H 4.817911 2.735740 2.724553 4.588809 2.160536 38 H 6.862120 5.069351 4.649797 2.672808 3.405717 39 H 6.185193 5.879155 4.636419 2.673509 3.405666 40 H 3.775454 4.026348 2.685158 4.598349 2.150295 41 H 4.926458 7.183798 6.342026 9.873598 6.990622 42 H 7.640132 10.040747 9.640469 14.000261 10.650485 43 H 6.487055 8.716791 8.629859 13.627482 9.850509 44 H 3.345118 5.071546 4.942247 9.817352 6.063212 45 H 2.569445 3.921457 3.503308 8.052669 4.427176 46 H 2.756641 4.792208 4.175590 8.556145 5.070445 47 H 2.695588 4.495191 4.396654 9.427672 5.582070 48 H 3.437608 5.711952 5.400001 10.231251 6.522196 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428474 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039691 9.088886 9.052715 7.960456 6.744970 27 C 8.742975 9.662090 9.429792 8.224153 7.130927 28 C 10.124838 11.048121 10.798521 9.574739 8.501744 29 C 10.856411 11.878734 11.758060 10.592761 9.439717 30 C 10.305037 11.424544 11.465025 10.395868 9.157472 31 C 8.941634 10.082123 10.177898 9.157442 7.889942 32 H 8.031673 8.485587 8.196395 7.411227 6.896123 33 H 9.086038 10.059219 10.122973 9.227839 8.162492 34 H 5.161031 6.046575 5.877834 4.761871 3.580776 35 H 6.797576 8.069322 8.395014 7.546216 6.170063 36 H 2.925188 4.245392 5.260724 5.278615 4.282388 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875114 3.408974 2.155312 1.084138 2.150646 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332241 9.136727 8.770687 7.509949 6.517909 42 H 11.935834 12.948628 12.801989 11.617403 10.484476 43 H 11.011473 12.183013 12.309364 11.289506 10.019146 44 H 7.008701 8.169508 8.490022 7.733593 6.498949 45 H 5.361561 6.453521 6.740588 6.028600 4.845824 46 H 6.427428 7.413055 7.282425 6.126839 4.895354 47 H 6.781937 7.935309 8.076661 7.110689 5.798468 48 H 7.826854 8.927774 8.917590 7.806785 6.524808 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540755 5.471659 6.257545 7.030334 7.084567 33 H 3.038485 3.522529 3.890536 3.874901 3.430495 34 H 3.200152 3.616439 5.002470 5.883954 5.639436 35 H 2.741852 4.021309 4.968898 5.020345 4.064573 36 H 7.287544 8.328406 9.606746 10.007806 9.164814 37 H 8.326317 9.168241 10.531902 11.147192 10.472146 38 H 10.062365 10.680515 12.066666 12.865764 12.364954 39 H 8.198402 8.280134 9.582953 10.695551 10.638779 40 H 5.936269 6.206544 7.557974 8.548056 8.358919 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874755 3.381178 2.166665 1.083613 44 H 2.743359 3.986075 4.912569 4.963871 4.030678 45 H 3.457080 4.471200 5.688120 6.112648 5.416167 46 H 3.348597 3.696522 4.803843 5.520231 5.293097 47 H 4.008416 4.732350 5.658982 5.992660 5.437895 48 H 2.668315 3.178571 3.940607 4.284065 3.914601 31 32 33 34 35 31 C 0.000000 32 H 6.387099 0.000000 33 H 2.975608 4.164453 0.000000 34 H 4.435080 4.943919 4.908545 0.000000 35 H 2.795155 7.125466 4.727468 3.521261 0.000000 36 H 7.803592 8.848418 8.522545 5.294943 5.201030 37 H 9.090464 8.495950 9.251850 5.689601 6.804099 38 H 11.009084 9.252746 10.899724 7.070253 8.938489 39 H 9.472682 7.447968 9.512777 5.041733 8.089531 40 H 7.147467 6.504886 7.574938 2.790694 5.628692 41 H 3.371744 5.127946 4.106747 3.184372 4.515702 42 H 3.388299 7.790145 4.636825 6.936789 6.027322 43 H 2.134360 7.878969 3.949419 6.557288 4.532512 44 H 2.796476 5.164340 2.700424 3.627725 2.583752 45 H 4.097987 4.600119 3.801251 2.521763 3.093851 46 H 4.290355 7.312748 6.170766 2.632703 3.062786 47 H 4.443583 8.541673 6.760769 3.904559 2.515628 48 H 3.114258 7.776421 5.645519 3.731964 2.484139 36 37 38 39 40 36 H 0.000000 37 H 2.306189 0.000000 38 H 4.709974 2.464869 0.000000 39 H 6.292945 4.959580 4.301173 0.000000 40 H 4.751894 4.297531 4.959422 2.479880 0.000000 41 H 8.260564 8.870280 10.178162 7.461155 5.545998 42 H 11.070019 12.230293 13.939939 11.681340 9.573537 43 H 9.652066 11.092712 13.090089 11.586801 9.265045 44 H 5.958041 7.006977 8.971784 8.262590 6.071583 45 H 4.827697 5.469916 7.274717 6.601249 4.537760 46 H 5.805250 6.863079 8.440596 6.354948 4.010055 47 H 5.388757 6.970714 8.869177 7.527273 5.132138 48 H 6.710786 8.106396 9.919722 8.072596 5.681670 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479968 5.961041 4.502701 0.000000 45 H 4.552113 7.167961 6.064816 1.778415 0.000000 46 H 3.525007 6.483666 6.129865 4.755632 4.375153 47 H 4.897467 6.913624 6.022620 4.918730 4.847413 48 H 3.518085 5.187042 4.626095 4.443802 4.750880 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361367 0.0722604 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9196586712 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000002 -0.000014 0.000016 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2410. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3497 3322. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2410. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 3402 1975. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 -0.000000031 -0.000003402 -0.000001740 2 9 -0.000001011 -0.000001403 -0.000000297 3 9 0.000001411 0.000003418 0.000001069 4 8 0.000000538 0.000000877 0.000000531 5 7 -0.000002264 0.000001050 0.000001055 6 7 -0.000002395 0.000001711 0.000001440 7 7 -0.000003219 0.000002848 0.000002239 8 7 0.000000643 -0.000001269 -0.000000435 9 7 0.000001320 0.000001159 0.000000211 10 6 -0.000002753 0.000002238 0.000002053 11 6 -0.000002974 0.000001044 0.000001480 12 6 -0.000001599 -0.000000452 0.000000278 13 6 -0.000000112 0.000000316 -0.000000003 14 6 0.000000598 -0.000001329 -0.000000767 15 6 0.000002244 -0.000000977 -0.000001096 16 6 0.000000343 -0.000001392 -0.000000954 17 6 0.000000412 -0.000002974 -0.000001407 18 6 0.000000596 -0.000001870 -0.000000913 19 6 0.000001098 0.000000667 0.000000062 20 6 0.000000500 -0.000001131 -0.000000774 21 6 0.000000103 -0.000001673 -0.000001071 22 6 0.000000242 -0.000001170 -0.000000482 23 6 0.000000763 0.000000173 -0.000000297 24 6 0.000001432 0.000000722 -0.000000343 25 6 0.000001101 0.000000099 -0.000000235 26 6 0.000000172 0.000000431 0.000000167 27 6 0.000000688 0.000001830 0.000000509 28 6 0.000000634 0.000002210 0.000001036 29 6 0.000000362 0.000001470 0.000000508 30 6 -0.000000352 0.000000308 0.000000034 31 6 -0.000000501 -0.000000322 0.000000266 32 1 -0.000003167 0.000003341 0.000002484 33 1 -0.000002792 0.000001017 0.000001382 34 1 0.000000635 0.000000637 0.000000078 35 1 0.000000135 -0.000001988 -0.000000917 36 1 -0.000000078 -0.000003842 -0.000001657 37 1 -0.000000495 -0.000002667 -0.000001039 38 1 -0.000000158 -0.000001622 -0.000000679 39 1 0.000001969 0.000001635 0.000000157 40 1 0.000001665 0.000000568 -0.000000234 41 1 0.000001031 0.000002429 0.000000690 42 1 0.000000328 0.000001890 0.000000736 43 1 -0.000000787 -0.000000369 0.000000047 44 1 -0.000002094 -0.000001028 0.000000163 45 1 -0.000001732 -0.000000668 0.000000191 46 1 0.000002577 -0.000000164 -0.000000921 47 1 0.000002654 -0.000001768 -0.000001632 48 1 0.000002319 -0.000000606 -0.000000976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003842 RMS 0.000001444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000368 RMS 0.000000094 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= -1.96D-11 DEPred=-2.77D-11 R= 7.05D-01 Trust test= 7.05D-01 RLast= 9.78D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00204 0.00307 0.00342 0.00554 0.00700 Eigenvalues --- 0.00862 0.01022 0.01317 0.01495 0.01648 Eigenvalues --- 0.01750 0.01832 0.01930 0.02101 0.02112 Eigenvalues --- 0.02153 0.02162 0.02195 0.02200 0.02205 Eigenvalues --- 0.02212 0.02220 0.02227 0.02234 0.02243 Eigenvalues --- 0.02268 0.02276 0.02287 0.02338 0.02474 Eigenvalues --- 0.02491 0.02807 0.03203 0.03739 0.04586 Eigenvalues --- 0.04886 0.05168 0.05396 0.05508 0.05599 Eigenvalues --- 0.05668 0.06044 0.06678 0.06824 0.07035 Eigenvalues --- 0.07976 0.08247 0.08717 0.09532 0.12767 Eigenvalues --- 0.15027 0.15688 0.15949 0.15984 0.15987 Eigenvalues --- 0.16002 0.16005 0.16005 0.16012 0.16014 Eigenvalues --- 0.16048 0.16089 0.16276 0.17225 0.17754 Eigenvalues --- 0.18969 0.20197 0.21973 0.22034 0.22218 Eigenvalues --- 0.22971 0.22995 0.23458 0.23813 0.24209 Eigenvalues --- 0.24499 0.24660 0.24961 0.24975 0.25001 Eigenvalues --- 0.25176 0.25733 0.25913 0.26423 0.28041 Eigenvalues --- 0.29380 0.29564 0.30240 0.31245 0.31700 Eigenvalues --- 0.33340 0.34317 0.34531 0.34644 0.34686 Eigenvalues --- 0.34770 0.35022 0.35045 0.35456 0.35492 Eigenvalues --- 0.35517 0.35549 0.35571 0.35601 0.35704 Eigenvalues --- 0.35759 0.35879 0.36119 0.36500 0.38192 Eigenvalues --- 0.38528 0.39954 0.40565 0.42587 0.42705 Eigenvalues --- 0.43315 0.44137 0.45838 0.46290 0.46714 Eigenvalues --- 0.46977 0.47136 0.47388 0.47807 0.47862 Eigenvalues --- 0.48120 0.49497 0.50525 0.52619 0.52842 Eigenvalues --- 0.53515 0.54115 0.54491 0.56867 0.60117 Eigenvalues --- 0.65158 0.68757 1.31058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-1.56281409D-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= 2.04242970D-03 Quartic linear search produced a step of -0.29274. Iteration 1 RMS(Cart)= 0.00000926 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 -0.00000 -0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 0.00000 0.00000 0.00000 0.00000 3.24509 R3 2.55847 0.00000 -0.00000 0.00000 0.00000 2.55847 R4 2.53827 0.00000 0.00000 -0.00000 0.00000 2.53827 R5 2.65472 0.00000 0.00000 -0.00000 0.00000 2.65472 R6 1.84069 -0.00000 -0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 0.00000 0.00000 -0.00000 0.00000 2.54744 R8 2.54279 -0.00000 -0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 0.00000 0.00000 -0.00000 0.00000 2.73856 R10 2.49345 0.00000 -0.00000 0.00000 -0.00000 2.49345 R11 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R12 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 0.00000 0.00000 0.00000 0.00000 2.45928 R14 2.61010 -0.00000 -0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 0.00000 -0.00000 0.00000 0.00000 2.04213 R17 2.04379 -0.00000 -0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 -0.00000 -0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.94809 0.00000 0.00000 0.00000 0.00000 2.94809 R22 2.87996 -0.00000 -0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 0.00000 -0.00000 0.00000 -0.00000 2.89993 R24 2.84705 -0.00000 -0.00000 0.00000 -0.00000 2.84705 R25 2.06562 0.00000 -0.00000 0.00000 -0.00000 2.06562 R26 2.06343 -0.00000 -0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R28 2.06416 -0.00000 0.00000 -0.00000 -0.00000 2.06416 R29 2.58320 -0.00000 -0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R31 2.78605 -0.00000 -0.00000 -0.00000 -0.00000 2.78605 R32 2.71805 0.00000 0.00000 0.00000 0.00000 2.71805 R33 2.64731 -0.00000 -0.00000 -0.00000 -0.00000 2.64731 R34 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R35 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R37 2.64540 0.00000 -0.00000 0.00000 -0.00000 2.64540 R38 2.04852 -0.00000 -0.00000 0.00000 0.00000 2.04852 R39 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R40 2.62105 -0.00000 -0.00000 -0.00000 -0.00000 2.62105 R41 2.04872 0.00000 -0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63477 -0.00000 0.00000 -0.00000 -0.00000 2.63477 R44 2.63587 0.00000 0.00000 -0.00000 -0.00000 2.63587 R45 2.62003 -0.00000 -0.00000 -0.00000 -0.00000 2.62003 R46 2.04525 -0.00000 -0.00000 -0.00000 -0.00000 2.04525 R47 2.61831 0.00000 0.00000 0.00000 0.00000 2.61831 R48 2.62919 0.00000 -0.00000 0.00000 0.00000 2.62919 R49 2.04712 0.00000 -0.00000 0.00000 0.00000 2.04712 R50 2.61669 0.00000 0.00000 0.00000 0.00000 2.61670 R51 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 A1 1.56221 -0.00000 -0.00000 -0.00000 -0.00000 1.56221 A2 1.87019 0.00000 0.00000 0.00000 0.00000 1.87019 A3 1.91396 -0.00000 -0.00000 -0.00000 -0.00000 1.91396 A4 2.11010 -0.00000 -0.00000 0.00000 0.00000 2.11010 A5 2.25696 0.00000 0.00000 0.00000 0.00000 2.25696 A6 1.79034 0.00000 0.00000 0.00000 0.00000 1.79034 A7 1.78701 -0.00000 -0.00000 -0.00000 -0.00000 1.78701 A8 1.95473 0.00000 -0.00000 0.00000 -0.00000 1.95473 A9 2.00678 -0.00000 0.00000 -0.00000 -0.00000 2.00678 A10 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A11 2.15231 0.00000 -0.00000 -0.00000 -0.00000 2.15231 A12 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.14307 0.00000 -0.00000 0.00000 0.00000 2.14307 A14 2.21343 -0.00000 -0.00000 -0.00000 -0.00000 2.21343 A15 1.94488 0.00000 0.00000 0.00000 0.00000 1.94489 A16 1.90357 -0.00000 -0.00000 0.00000 0.00000 1.90357 A17 1.85871 -0.00000 0.00000 -0.00000 -0.00000 1.85871 A18 1.93203 -0.00000 -0.00000 -0.00000 -0.00000 1.93203 A19 1.91832 -0.00000 0.00000 -0.00000 -0.00000 1.91832 A20 1.90455 0.00000 -0.00000 -0.00000 -0.00000 1.90455 A21 1.91323 0.00000 -0.00000 0.00000 0.00000 1.91323 A22 1.93146 0.00000 -0.00000 0.00000 -0.00000 1.93146 A23 1.86668 0.00000 0.00000 0.00000 0.00000 1.86668 A24 1.92012 -0.00000 0.00000 -0.00000 -0.00000 1.92012 A25 1.90626 0.00000 0.00000 -0.00000 -0.00000 1.90626 A26 1.92525 0.00000 -0.00000 -0.00000 -0.00000 1.92525 A27 1.93770 0.00000 -0.00000 0.00000 0.00000 1.93770 A28 1.92767 -0.00000 -0.00000 -0.00000 -0.00000 1.92767 A29 1.88702 -0.00000 0.00000 -0.00000 0.00000 1.88702 A30 1.91087 0.00000 0.00000 0.00000 0.00000 1.91087 A31 1.91011 -0.00000 0.00000 0.00000 0.00000 1.91011 A32 1.88964 0.00000 0.00000 -0.00000 -0.00000 1.88964 A33 1.91705 0.00000 0.00000 -0.00000 0.00000 1.91705 A34 1.92474 -0.00000 -0.00000 0.00000 -0.00000 1.92474 A35 1.92856 -0.00000 -0.00000 0.00000 -0.00000 1.92856 A36 1.90015 -0.00000 -0.00000 0.00000 0.00000 1.90015 A37 1.89871 -0.00000 -0.00000 -0.00000 -0.00000 1.89871 A38 1.89408 0.00000 0.00000 0.00000 0.00000 1.89408 A39 1.98777 0.00000 0.00000 -0.00000 0.00000 1.98777 A40 2.13580 0.00000 0.00000 -0.00000 0.00000 2.13580 A41 2.15943 -0.00000 -0.00000 0.00000 -0.00000 2.15943 A42 1.92602 0.00000 -0.00000 0.00000 -0.00000 1.92602 A43 2.11004 -0.00000 0.00000 0.00000 0.00000 2.11004 A44 2.24687 -0.00000 -0.00000 -0.00000 -0.00000 2.24687 A45 1.99397 -0.00000 0.00000 0.00000 0.00000 1.99397 A46 2.08477 0.00000 -0.00000 0.00000 0.00000 2.08477 A47 2.20435 -0.00000 -0.00000 -0.00000 -0.00000 2.20435 A48 2.11087 0.00000 0.00000 0.00000 0.00000 2.11087 A49 2.09072 -0.00000 -0.00000 -0.00000 -0.00000 2.09071 A50 2.08159 0.00000 0.00000 0.00000 0.00000 2.08160 A51 2.10532 0.00000 -0.00000 -0.00000 -0.00000 2.10532 A52 2.09789 0.00000 -0.00000 -0.00000 -0.00000 2.09789 A53 2.07982 -0.00000 0.00000 0.00000 0.00000 2.07982 A54 2.08665 -0.00000 -0.00000 -0.00000 -0.00000 2.08665 A55 2.10323 0.00000 -0.00000 0.00000 0.00000 2.10323 A56 2.09327 0.00000 0.00000 -0.00000 -0.00000 2.09327 A57 2.09026 0.00000 0.00000 0.00000 0.00000 2.09026 A58 2.09188 -0.00000 -0.00000 -0.00000 -0.00000 2.09188 A59 2.10104 -0.00000 0.00000 0.00000 0.00000 2.10104 A60 2.08712 -0.00000 -0.00000 -0.00000 -0.00000 2.08711 A61 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A62 2.10304 0.00000 0.00000 0.00000 0.00000 2.10304 A63 2.10460 0.00000 -0.00000 0.00000 -0.00000 2.10460 A64 2.08331 -0.00000 -0.00000 -0.00000 -0.00000 2.08331 A65 2.09525 -0.00000 0.00000 0.00000 0.00000 2.09525 A66 2.10619 0.00000 0.00000 0.00000 0.00000 2.10619 A67 2.12969 -0.00000 -0.00000 -0.00000 -0.00000 2.12969 A68 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 A69 2.08798 0.00000 -0.00000 -0.00000 -0.00000 2.08798 A70 2.09456 0.00000 0.00000 -0.00000 0.00000 2.09456 A71 2.10063 -0.00000 -0.00000 0.00000 0.00000 2.10063 A72 2.06855 -0.00000 -0.00000 0.00000 -0.00000 2.06855 A73 2.07361 -0.00000 -0.00000 -0.00000 -0.00000 2.07361 A74 2.14102 0.00000 0.00000 0.00000 0.00000 2.14102 A75 2.06273 -0.00000 -0.00000 -0.00000 -0.00000 2.06273 A76 2.09680 0.00000 0.00000 0.00000 0.00000 2.09680 A77 2.12366 -0.00000 -0.00000 0.00000 0.00000 2.12366 A78 2.07872 -0.00000 -0.00000 -0.00000 -0.00000 2.07872 A79 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A80 2.08038 0.00000 0.00000 -0.00000 -0.00000 2.08038 A81 2.07886 -0.00000 -0.00000 0.00000 0.00000 2.07886 A82 2.05521 0.00000 0.00000 -0.00000 -0.00000 2.05521 A83 2.14905 -0.00000 -0.00000 0.00000 -0.00000 2.14905 A84 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A85 3.14239 -0.00000 -0.00000 0.00000 0.00000 3.14239 D1 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D2 3.12118 0.00000 0.00000 0.00000 0.00000 3.12118 D3 0.00725 -0.00000 -0.00000 -0.00000 -0.00000 0.00725 D4 -3.11190 -0.00000 0.00000 -0.00000 0.00000 -3.11190 D5 1.22209 -0.00000 0.00000 -0.00000 -0.00000 1.22209 D6 -0.89883 0.00000 0.00000 -0.00000 -0.00000 -0.89883 D7 -2.99642 -0.00000 0.00000 -0.00000 -0.00000 -2.99642 D8 0.00661 -0.00000 -0.00000 -0.00000 -0.00000 0.00661 D9 3.08373 0.00000 -0.00000 0.00000 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3.14050 -0.00000 -0.00000 -0.00000 -0.00000 3.14050 D119 -3.14066 0.00000 -0.00000 0.00000 0.00000 -3.14066 D120 -0.00021 -0.00000 -0.00000 -0.00000 -0.00000 -0.00021 D121 3.13044 -0.00000 -0.00000 -0.00000 -0.00000 3.13044 D122 0.00140 -0.00000 -0.00000 -0.00000 -0.00000 0.00140 D123 -0.01003 -0.00000 -0.00000 -0.00000 -0.00000 -0.01004 D124 -3.13907 -0.00000 0.00000 0.00000 0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.485861D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963050 7.943658 6.660941 2 9 0 -2.017628 10.800368 2.891126 3 9 0 2.343940 9.541036 -0.062667 4 8 0 1.107470 8.410673 4.434448 5 7 0 1.136141 11.165383 5.059629 6 7 0 2.178845 10.894603 5.869985 7 7 0 2.712393 12.542404 4.419273 8 7 0 -0.481840 7.355692 6.489842 9 7 0 3.710793 4.230004 12.044740 10 6 0 3.096915 11.744542 5.450732 11 6 0 1.473326 12.143702 4.199510 12 6 0 -0.086400 10.390976 5.135927 13 6 0 -0.045354 9.171867 4.179310 14 6 0 -1.329322 8.305113 4.363564 15 6 0 -1.300534 7.076317 3.444783 16 6 0 -1.461616 7.858342 5.796296 17 6 0 -2.194840 7.254280 8.033341 18 6 0 -0.875557 7.013306 7.768703 19 6 0 2.937359 4.702965 11.324595 20 6 0 0.107872 6.426482 8.697199 21 6 0 -0.142381 6.376811 10.074664 22 6 0 0.779900 5.809683 10.939794 23 6 0 1.975701 5.289831 10.430396 24 6 0 2.242061 5.342084 9.058059 25 6 0 1.310276 5.908290 8.200764 26 6 0 0.057531 9.665799 2.741241 27 6 0 1.171739 9.358331 1.961520 28 6 0 1.260278 9.850202 0.668268 29 6 0 0.278764 10.647973 0.102637 30 6 0 -0.837663 10.960969 0.871635 31 6 0 -0.925916 10.468046 2.162612 32 1 0 4.074864 11.795200 5.907733 33 1 0 0.791931 12.527179 3.452285 34 1 0 0.984173 7.984364 5.301532 35 1 0 -2.195666 8.924074 4.116268 36 1 0 -2.751491 7.048885 8.935546 37 1 0 -1.056056 6.799270 10.478831 38 1 0 0.585265 5.774301 12.005622 39 1 0 3.171115 4.938378 8.671750 40 1 0 1.505842 5.946548 7.135434 41 1 0 1.964098 8.743472 2.368319 42 1 0 0.391103 11.011745 -0.911543 43 1 0 -1.638642 11.580994 0.486646 44 1 0 -0.933324 11.037678 4.900446 45 1 0 -0.173309 10.049982 6.169143 46 1 0 -0.411206 6.478190 3.653654 47 1 0 -2.187142 6.460164 3.608856 48 1 0 -1.280116 7.382858 2.396572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823497 0.000000 3 F 8.713361 5.416095 0.000000 4 O 4.663100 4.225958 4.799023 0.000000 5 N 5.454088 3.844723 5.507740 2.824907 0.000000 6 N 5.981034 5.147122 6.087344 3.062436 1.348047 7 N 7.640955 5.267165 5.406640 4.432517 2.188793 8 N 2.555657 5.212984 7.462985 2.804200 4.379169 9 N 9.344339 12.640140 13.291525 9.064868 10.174482 10 C 7.254964 5.796689 5.984979 4.013155 2.081592 11 C 6.586383 3.962723 5.069319 3.758264 1.345588 12 C 4.073101 2.989377 5.801235 2.416401 1.449184 13 C 4.022429 2.863791 4.882559 1.404818 2.478911 14 C 2.842122 2.977942 5.883186 2.440107 3.839813 15 C 3.722890 3.832664 5.626654 2.925479 5.026487 16 C 1.734703 4.171892 7.186178 2.959713 4.269372 17 C 1.717227 6.248882 9.559034 5.019415 5.935918 18 C 2.539747 6.279883 8.836568 4.123383 5.350304 19 C 8.189419 11.526215 12.386639 8.035529 9.179163 20 C 3.984812 7.573580 9.562201 4.807001 6.061884 21 C 4.697306 8.642201 10.906860 6.124603 7.050930 22 C 6.072240 9.874926 11.722771 7.013699 7.961581 23 C 6.755949 10.156441 11.327520 6.815048 8.004506 24 C 6.293452 9.271940 10.041375 5.664037 7.149917 25 C 4.977458 7.949819 9.085681 4.526388 6.126506 26 C 5.239631 2.369810 3.620100 2.354711 2.964300 27 C 6.417347 3.621561 2.346224 2.649067 3.586779 28 C 7.575192 4.072908 1.343195 4.034811 4.585756 29 C 7.799617 3.615565 2.348954 4.945387 5.057131 30 C 6.865676 2.344451 3.607177 4.793869 4.634326 31 C 5.545937 1.353885 4.062410 3.678136 3.623681 32 H 8.058160 6.870813 6.612339 4.736140 3.122827 33 H 6.738250 3.345205 4.866279 4.243799 2.134601 34 H 4.174952 4.769775 5.748637 0.974052 3.193822 35 H 2.832923 2.247922 6.200981 3.357905 4.124844 36 H 2.453406 7.151727 10.636826 6.083250 6.861630 37 H 4.418431 8.631725 11.410541 6.619066 7.296329 38 H 6.772167 10.728953 12.764201 8.034042 8.809883 39 H 7.120607 9.731475 9.907509 5.854075 7.480918 40 H 4.917783 7.347691 8.089216 3.677763 5.628667 41 H 6.583548 4.512016 2.586519 2.261295 3.714070 42 H 8.832101 4.506323 2.587884 5.988186 6.019433 43 H 7.287400 2.556273 4.508229 5.759966 5.365103 44 H 4.097815 2.295517 6.132934 3.359039 2.079503 45 H 3.530032 3.835361 6.740254 2.708670 2.046900 46 H 4.207526 4.673678 5.548234 2.578857 5.132331 47 H 3.481094 4.402414 6.595647 3.916702 5.940374 48 H 4.618615 3.530989 4.882558 3.303015 5.218972 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470722 6.433690 0.000000 9 N 9.213650 11.324334 7.629219 0.000000 10 C 1.319479 1.359539 5.757539 10.016290 0.000000 11 C 2.201929 1.320056 5.656265 11.365760 2.088283 12 C 2.433889 3.602149 3.347000 10.005396 3.473434 13 C 3.282264 4.361568 2.971123 10.019762 4.255470 14 C 4.613241 5.856040 2.478041 10.050360 5.709920 15 C 5.706749 6.850644 3.165548 10.352495 6.719652 16 C 4.741019 6.423315 1.301393 8.886039 6.000181 17 C 6.087789 8.068871 2.308038 7.753326 7.405066 18 C 5.291405 7.393442 1.381205 6.860457 6.598343 19 C 8.286405 10.449444 6.488661 1.157800 9.171235 20 C 5.678571 7.904978 2.466498 5.386240 6.910549 21 C 6.593774 8.840120 3.731540 4.830830 7.790143 22 C 7.315492 9.569810 4.876905 3.508051 8.409573 23 C 7.228560 9.448604 5.082839 2.596128 8.229063 24 C 6.402990 8.578120 4.250881 3.509153 7.398314 25 C 5.572276 7.763831 2.869478 4.832730 6.694520 26 C 3.974791 4.258983 4.436162 11.377578 4.571692 27 C 4.318621 4.307260 5.220210 11.593871 4.644880 28 C 5.384458 4.840106 6.568735 12.923457 5.462025 29 C 6.077288 5.305164 7.225927 13.985098 6.143823 30 C 5.838426 5.262088 6.684974 13.814217 6.087940 31 C 4.854493 4.757392 5.348727 12.572537 5.350173 32 H 2.099379 2.151779 6.388399 9.748209 1.080648 33 H 3.230186 2.150226 6.131356 12.296062 3.149486 34 H 3.196853 4.953873 1.989097 8.185385 4.315656 35 H 5.108312 6.105176 3.321276 10.944460 6.143879 36 H 6.963866 8.968250 3.350659 7.705471 8.270247 37 H 6.962600 9.159860 4.068336 5.637024 8.184417 38 H 8.148805 10.386750 5.836380 3.486446 9.215137 39 H 6.656659 8.724403 4.893691 3.488568 7.530229 40 H 5.151460 7.234543 2.520587 5.648860 6.243915 41 H 4.115232 4.381579 4.989539 10.819217 4.448703 42 H 7.014189 6.012396 8.301159 14.995919 6.952478 43 H 6.635109 5.943178 7.431671 14.705205 6.862536 44 H 3.262832 3.973284 4.035720 10.906565 4.128595 45 H 2.517043 4.195413 2.730795 9.136795 3.752601 46 H 5.578995 6.864236 2.969673 9.615380 6.578059 47 H 6.621087 7.852125 3.465560 10.532017 7.696650 48 H 6.030038 6.830254 4.170473 11.310915 6.892793 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337454 1.550170 0.000000 14 C 4.755682 2.547984 1.560060 0.000000 15 C 5.826002 3.914211 2.550752 1.534577 0.000000 16 C 5.433960 2.956610 2.519085 1.506594 2.483369 17 C 7.215272 4.762288 4.811547 3.914158 4.678281 18 C 6.676627 4.354645 4.269937 3.670101 4.345211 19 C 10.405518 8.932872 8.939953 8.923900 9.256564 20 C 7.401369 5.332693 5.288850 4.937122 5.476656 21 C 8.389575 6.364572 6.525101 6.143602 6.766532 22 C 9.275347 7.444702 7.595358 7.343214 7.880847 23 C 9.276415 7.635794 7.630920 7.538007 7.919851 24 C 8.393953 6.804128 6.610725 6.600955 6.860497 25 C 7.410599 5.606996 5.353574 5.237971 5.549772 26 C 3.204844 2.506216 1.524008 2.531159 3.007446 27 C 3.585784 3.567370 2.536667 3.624140 3.676927 28 C 4.216064 4.697441 3.806866 4.769543 4.686281 29 C 4.522007 5.053058 4.347782 5.121566 5.140121 30 C 4.220696 4.367318 3.843092 4.414620 4.682505 31 C 3.565549 3.090522 2.553927 3.112107 3.645289 32 H 3.131690 4.459109 5.181266 6.615920 7.564978 33 H 1.081526 2.858230 3.533798 4.812067 5.838695 34 H 4.330568 2.639192 1.931184 2.516928 3.080901 35 H 4.882052 2.764147 2.165460 1.093078 2.160176 36 H 8.138567 5.719212 5.869583 4.950120 5.679305 37 H 8.624998 6.510546 6.806959 6.303866 7.043746 38 H 10.114015 8.304067 8.555248 8.274763 8.862248 39 H 8.648706 7.269407 6.960612 7.081618 7.203306 40 H 6.857509 5.127007 4.641935 4.613486 4.772110 41 H 3.893029 3.818175 2.738815 3.875536 3.820472 42 H 5.345596 6.097971 5.430693 6.173530 6.109566 43 H 4.877124 5.043948 4.688095 5.085034 5.399723 44 H 2.739811 1.091309 2.188556 2.812822 4.236292 45 H 3.312782 1.091497 2.178737 2.764245 4.187536 46 H 5.995618 4.196727 2.768764 2.164384 1.091919 47 H 6.786052 4.711300 3.502286 2.170087 1.092080 48 H 5.787717 4.240023 2.811289 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737537 6.609162 5.702664 0.000000 20 C 3.595657 2.535437 1.474313 4.228442 0.000000 21 C 4.715904 3.024821 2.502025 3.721409 1.400894 22 C 5.973020 4.402659 3.774263 2.455102 2.421011 23 C 6.315638 5.195993 4.264347 1.438329 2.790114 24 C 5.539663 4.938889 3.764965 2.455422 2.420930 25 C 4.155424 3.758398 2.487087 3.722705 1.400266 26 C 3.861097 6.236580 5.760360 10.324587 6.780055 27 C 4.887743 7.254508 6.588925 10.604575 7.422730 28 C 6.137823 8.539376 7.938888 11.952571 8.804182 29 C 6.574855 8.973959 8.562233 12.974729 9.576883 30 C 5.853879 8.177500 7.947013 12.754520 9.093682 31 C 4.505685 6.812043 6.585289 11.493607 7.752663 32 H 6.794401 8.027911 7.129964 8.996450 7.234727 33 H 5.689543 7.596732 7.198248 11.304621 8.074376 34 H 2.498511 4.254636 3.238593 7.131606 3.837376 35 H 2.120639 4.258130 4.328279 9.804371 5.703436 36 H 3.489110 1.079825 2.209506 6.601054 2.936010 37 H 4.817909 2.735742 2.724552 4.588810 2.160535 38 H 6.862119 5.069352 4.649797 2.672808 3.405716 39 H 6.185194 5.879153 4.636419 2.673509 3.405666 40 H 3.775454 4.026345 2.685157 4.598349 2.150295 41 H 4.926459 7.183797 6.342024 9.873592 6.990618 42 H 7.640132 10.040746 9.640467 14.000257 10.650482 43 H 6.487054 8.716790 8.629857 13.627480 9.850507 44 H 3.345118 5.071543 4.942247 9.817355 6.063212 45 H 2.569443 3.921450 3.503305 8.052672 4.427175 46 H 2.756645 4.792215 4.175595 8.556147 5.070449 47 H 2.695586 4.495192 4.396652 9.427666 5.582066 48 H 3.437608 5.711954 5.400002 10.231252 6.522198 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428475 1.398923 0.000000 25 C 2.416863 2.791650 2.407601 1.387000 0.000000 26 C 8.039683 9.088879 9.052711 7.960457 6.744971 27 C 8.742967 9.662082 9.429788 8.224153 7.130928 28 C 10.124830 11.048113 10.798516 9.574738 8.501744 29 C 10.856404 11.878727 11.758056 10.592760 9.439718 30 C 10.305031 11.424538 11.465022 10.395869 9.157474 31 C 8.941628 10.082117 10.177895 9.157443 7.889944 32 H 8.031651 8.485567 8.196389 7.411236 6.896133 33 H 9.086026 10.059209 10.122971 9.227847 8.162501 34 H 5.161022 6.046566 5.877830 4.761871 3.580778 35 H 6.797574 8.069320 8.395013 7.546216 6.170064 36 H 2.925189 4.245392 5.260722 5.278612 4.282384 37 H 1.084724 2.136002 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875115 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332232 9.136719 8.770682 7.509948 6.517910 42 H 11.935826 12.948621 12.801985 11.617403 10.484477 43 H 11.011468 12.183008 12.309361 11.289507 10.019147 44 H 7.008695 8.169504 8.490024 7.733602 6.498958 45 H 5.361552 6.453515 6.740590 6.028611 4.845835 46 H 6.427434 7.413060 7.282427 6.126839 4.895354 47 H 6.781937 7.935308 8.076655 7.110679 5.798458 48 H 7.826855 8.927776 8.917591 7.806785 6.524808 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540757 5.471660 6.257548 7.030338 7.084571 33 H 3.038490 3.522532 3.890540 3.874906 3.430502 34 H 3.200153 3.616441 5.002471 5.883955 5.639437 35 H 2.741853 4.021311 4.968900 5.020345 4.064573 36 H 7.287542 8.328404 9.606745 10.007805 9.164813 37 H 8.326306 9.168230 10.531891 11.147182 10.472137 38 H 10.062356 10.680505 12.066656 12.865755 12.364946 39 H 8.198406 8.280137 9.582956 10.695554 10.638782 40 H 5.936275 6.206550 7.557979 8.548061 8.358924 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166665 1.083613 44 H 2.743358 3.986074 4.912567 4.963869 4.030676 45 H 3.457080 4.471200 5.688120 6.112647 5.416166 46 H 3.348591 3.696518 4.803837 5.520224 5.293090 47 H 4.008418 4.732353 5.658985 5.992663 5.437896 48 H 2.668318 3.178578 3.940612 4.284066 3.914598 31 32 33 34 35 31 C 0.000000 32 H 6.387102 0.000000 33 H 2.975615 4.164453 0.000000 34 H 4.435081 4.943918 4.908547 0.000000 35 H 2.795155 7.125466 4.727470 3.521262 0.000000 36 H 7.803591 8.848406 8.522540 5.294938 5.201030 37 H 9.090454 8.495917 9.251829 5.689588 6.804095 38 H 11.009076 9.252717 10.899707 7.070242 8.938486 39 H 9.472686 7.447991 9.512793 5.041737 8.089532 40 H 7.147472 6.504910 7.574956 2.790704 5.628693 41 H 3.371744 5.127945 4.106750 3.184374 4.515704 42 H 3.388299 7.790149 4.636831 6.936790 6.027323 43 H 2.134360 7.878973 3.949426 6.557289 4.532512 44 H 2.796475 5.164341 2.700424 3.627725 2.583750 45 H 4.097986 4.600119 3.801251 2.521764 3.093848 46 H 4.290348 7.312748 6.170766 2.632706 3.062786 47 H 4.443584 8.541672 6.760774 3.904558 2.515630 48 H 3.114255 7.776428 5.645525 3.731971 2.484137 36 37 38 39 40 36 H 0.000000 37 H 2.306195 0.000000 38 H 4.709976 2.464870 0.000000 39 H 6.292940 4.959580 4.301173 0.000000 40 H 4.751888 4.297530 4.959422 2.479881 0.000000 41 H 8.260562 8.870268 10.178151 7.461158 5.546005 42 H 11.070018 12.230283 13.939930 11.681342 9.573541 43 H 9.652065 11.092703 13.090082 11.586805 9.265050 44 H 5.958039 7.006964 8.971776 8.262603 6.071598 45 H 4.827690 5.469898 7.274707 6.601266 4.537779 46 H 5.805257 6.863087 8.440602 6.354945 4.010050 47 H 5.388758 6.970718 8.869178 7.527260 5.132123 48 H 6.710787 8.106398 9.919724 8.072596 5.681669 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529593 0.000000 44 H 4.479967 5.961039 4.502699 0.000000 45 H 4.552114 7.167961 6.064815 1.778415 0.000000 46 H 3.525005 6.483659 6.129857 4.755631 4.375154 47 H 4.897471 6.913627 6.022620 4.918729 4.847411 48 H 3.518096 5.187043 4.626090 4.443800 4.750881 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361365 0.0722604 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9198253675 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000012 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1096. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 1106 588. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1096. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 1278 224. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000043 -0.000003274 -0.000001431 2 9 -0.000000987 -0.000001414 -0.000000353 3 9 0.000001408 0.000003399 0.000001081 4 8 0.000000625 0.000001082 0.000000193 5 7 -0.000002237 0.000000908 0.000001113 6 7 -0.000002321 0.000001569 0.000001458 7 7 -0.000003198 0.000002482 0.000002142 8 7 0.000000616 -0.000001002 -0.000000688 9 7 0.000001202 0.000001251 0.000000177 10 6 -0.000002993 0.000002517 0.000002044 11 6 -0.000002812 0.000001367 0.000001501 12 6 -0.000001646 -0.000000379 0.000000374 13 6 -0.000000105 0.000000062 0.000000018 14 6 0.000000614 -0.000001210 -0.000000747 15 6 0.000002229 -0.000000889 -0.000001084 16 6 0.000000645 -0.000001788 -0.000000870 17 6 -0.000000049 -0.000003173 -0.000001433 18 6 0.000000407 -0.000001674 -0.000001063 19 6 0.000000982 0.000000730 -0.000000164 20 6 0.000000587 -0.000001165 -0.000000663 21 6 0.000000078 -0.000001780 -0.000000674 22 6 0.000000310 -0.000001268 -0.000000648 23 6 0.000000934 0.000000091 -0.000000224 24 6 0.000001487 0.000000753 0.000000039 25 6 0.000001364 0.000000053 -0.000000370 26 6 -0.000000023 0.000000572 0.000000251 27 6 0.000000701 0.000001746 0.000000599 28 6 0.000000706 0.000002262 0.000000761 29 6 0.000000227 0.000001503 0.000000600 30 6 -0.000000340 0.000000224 0.000000270 31 6 -0.000000422 -0.000000158 -0.000000014 32 1 -0.000003189 0.000003303 0.000002475 33 1 -0.000002862 0.000001005 0.000001327 34 1 0.000000512 0.000000604 0.000000155 35 1 0.000000146 -0.000002012 -0.000000947 36 1 -0.000000096 -0.000003845 -0.000001724 37 1 -0.000000518 -0.000002767 -0.000001075 38 1 -0.000000220 -0.000001684 -0.000000723 39 1 0.000001958 0.000001751 0.000000145 40 1 0.000001698 0.000000646 -0.000000265 41 1 0.000001097 0.000002350 0.000000735 42 1 0.000000348 0.000001877 0.000000740 43 1 -0.000000725 -0.000000392 0.000000063 44 1 -0.000002061 -0.000000991 0.000000176 45 1 -0.000001709 -0.000000669 0.000000237 46 1 0.000002624 -0.000000193 -0.000000861 47 1 0.000002640 -0.000001781 -0.000001663 48 1 0.000002327 -0.000000600 -0.000000989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003845 RMS 0.000001445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000401 RMS 0.000000087 Search for a local minimum. Step number 121 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 121 DE= -2.18D-11 DEPred=-1.49D-11 R= 1.47D+00 Trust test= 1.47D+00 RLast= 3.11D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00204 0.00307 0.00342 0.00554 0.00700 Eigenvalues --- 0.00862 0.01022 0.01317 0.01495 0.01648 Eigenvalues --- 0.01750 0.01832 0.01930 0.02101 0.02112 Eigenvalues --- 0.02153 0.02162 0.02195 0.02200 0.02205 Eigenvalues --- 0.02212 0.02220 0.02227 0.02234 0.02243 Eigenvalues --- 0.02268 0.02276 0.02287 0.02338 0.02474 Eigenvalues --- 0.02491 0.02807 0.03203 0.03739 0.04586 Eigenvalues --- 0.04886 0.05168 0.05396 0.05508 0.05599 Eigenvalues --- 0.05668 0.06044 0.06678 0.06824 0.07035 Eigenvalues --- 0.07976 0.08247 0.08717 0.09532 0.12767 Eigenvalues --- 0.15027 0.15688 0.15949 0.15984 0.15987 Eigenvalues --- 0.16002 0.16005 0.16005 0.16012 0.16014 Eigenvalues --- 0.16048 0.16089 0.16276 0.17225 0.17754 Eigenvalues --- 0.18969 0.20197 0.21973 0.22034 0.22218 Eigenvalues --- 0.22971 0.22995 0.23458 0.23813 0.24209 Eigenvalues --- 0.24499 0.24660 0.24961 0.24975 0.25001 Eigenvalues --- 0.25176 0.25733 0.25913 0.26423 0.28041 Eigenvalues --- 0.29380 0.29564 0.30240 0.31245 0.31700 Eigenvalues --- 0.33340 0.34317 0.34531 0.34644 0.34686 Eigenvalues --- 0.34770 0.35022 0.35045 0.35456 0.35492 Eigenvalues --- 0.35517 0.35549 0.35571 0.35601 0.35704 Eigenvalues --- 0.35759 0.35879 0.36119 0.36500 0.38192 Eigenvalues --- 0.38528 0.39954 0.40565 0.42587 0.42705 Eigenvalues --- 0.43315 0.44137 0.45838 0.46290 0.46714 Eigenvalues --- 0.46977 0.47136 0.47388 0.47807 0.47862 Eigenvalues --- 0.48120 0.49497 0.50525 0.52619 0.52842 Eigenvalues --- 0.53515 0.54115 0.54491 0.56867 0.60117 Eigenvalues --- 0.65158 0.68757 1.31058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-1.57444878D-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= 2.04242970D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003557 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 0.00000 0.00000 3.27811 R2 3.24509 -0.00000 0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 0.00000 0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 0.00000 0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 0.00000 0.00000 0.00000 0.00000 1.84069 R7 2.54744 0.00000 0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 0.00000 0.00000 0.00000 0.00000 2.54279 R9 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 -0.00000 0.00000 0.00000 0.00000 2.49345 R11 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 0.00000 0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 -0.00000 0.00000 -0.00000 -0.00000 2.45928 R14 2.61010 0.00000 0.00000 0.00000 0.00000 2.61010 R15 2.18792 -0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 R17 2.04379 0.00000 0.00000 0.00000 0.00000 2.04379 R18 2.92940 -0.00000 0.00000 0.00000 0.00000 2.92940 R19 2.06227 -0.00000 0.00000 -0.00000 -0.00000 2.06227 R20 2.06263 0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.94809 0.00000 0.00000 -0.00000 -0.00000 2.94808 R22 2.87996 0.00000 0.00000 0.00000 0.00000 2.87996 R23 2.89993 -0.00000 0.00000 0.00000 0.00000 2.89993 R24 2.84705 0.00000 0.00000 0.00000 0.00000 2.84705 R25 2.06562 -0.00000 0.00000 0.00000 0.00000 2.06562 R26 2.06343 0.00000 0.00000 0.00000 0.00000 2.06343 R27 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R28 2.06416 -0.00000 0.00000 -0.00000 -0.00000 2.06416 R29 2.58320 0.00000 0.00000 0.00000 0.00000 2.58320 R30 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 0.00000 0.00000 0.00000 0.00000 2.78605 R32 2.71805 -0.00000 0.00000 -0.00000 -0.00000 2.71805 R33 2.64731 0.00000 0.00000 0.00000 0.00000 2.64731 R34 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R35 2.61895 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000225 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-3.509318D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963059 7.943637 6.660937 2 9 0 -2.017622 10.800388 2.891135 3 9 0 2.343919 9.541017 -0.062681 4 8 0 1.107464 8.410665 4.434440 5 7 0 1.136158 11.165371 5.059627 6 7 0 2.178859 10.894585 5.869985 7 7 0 2.712424 12.542374 4.419265 8 7 0 -0.481842 7.355702 6.489847 9 7 0 3.710801 4.230041 12.044753 10 6 0 3.096937 11.744515 5.450729 11 6 0 1.473352 12.143683 4.199504 12 6 0 -0.086389 10.390974 5.135928 13 6 0 -0.045356 9.171866 4.179309 14 6 0 -1.329329 8.305121 4.363567 15 6 0 -1.300554 7.076328 3.444782 16 6 0 -1.461619 7.858345 5.796298 17 6 0 -2.194850 7.254255 8.033334 18 6 0 -0.875562 7.013300 7.768703 19 6 0 2.937366 4.702993 11.324605 20 6 0 0.107870 6.426484 8.697200 21 6 0 -0.142410 6.376760 10.074659 22 6 0 0.779874 5.809640 10.939791 23 6 0 1.975706 5.289850 10.430403 24 6 0 2.242093 5.342156 9.058074 25 6 0 1.310304 5.908352 8.200776 26 6 0 0.057527 9.665800 2.741239 27 6 0 1.171727 9.358321 1.961512 28 6 0 1.260264 9.850193 0.668260 29 6 0 0.278755 10.647974 0.102635 30 6 0 -0.837664 10.960980 0.871639 31 6 0 -0.925916 10.468057 2.162616 32 1 0 4.074887 11.795166 5.907730 33 1 0 0.791961 12.527162 3.452277 34 1 0 0.984168 7.984358 5.301525 35 1 0 -2.195669 8.924090 4.116278 36 1 0 -2.751505 7.048850 8.935534 37 1 0 -1.056110 6.799170 10.478821 38 1 0 0.585217 5.774218 12.005613 39 1 0 3.171170 4.938496 8.671772 40 1 0 1.505893 5.946649 7.135451 41 1 0 1.964082 8.743454 2.368306 42 1 0 0.391092 11.011746 -0.911545 43 1 0 -1.638639 11.581014 0.486654 44 1 0 -0.933308 11.037684 4.900452 45 1 0 -0.173296 10.049978 6.169144 46 1 0 -0.411230 6.478194 3.653648 47 1 0 -2.187166 6.460181 3.608857 48 1 0 -1.280138 7.382872 2.396572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823513 0.000000 3 F 8.713362 5.416095 0.000000 4 O 4.663107 4.225959 4.799022 0.000000 5 N 5.454113 3.844724 5.507745 2.824905 0.000000 6 N 5.981056 5.147123 6.087357 3.062440 1.348047 7 N 7.640980 5.267165 5.406642 4.432510 2.188793 8 N 2.555656 5.212985 7.462985 2.804201 4.379159 9 N 9.344340 12.640135 13.291531 9.064869 10.174457 10 C 7.254987 5.796690 5.984992 4.013154 2.081592 11 C 6.586409 3.962723 5.069317 3.758256 1.345588 12 C 4.073124 2.989377 5.801237 2.416401 1.449184 13 C 4.022439 2.863793 4.882559 1.404818 2.478910 14 C 2.842121 2.977946 5.883184 2.440107 3.839812 15 C 3.722875 3.832667 5.626648 2.925480 5.026486 16 C 1.734704 4.171898 7.186177 2.959714 4.269374 17 C 1.717227 6.248894 9.559035 5.019423 5.935939 18 C 2.539747 6.279889 8.836570 4.123388 5.350308 19 C 8.189420 11.526211 12.386643 8.035530 9.179141 20 C 3.984813 7.573582 9.562204 4.807005 6.061878 21 C 4.697305 8.642218 10.906879 6.124625 7.050963 22 C 6.072239 9.874938 11.722789 7.013718 7.961602 23 C 6.755950 10.156439 11.327524 6.815050 8.004487 24 C 6.293455 9.271925 10.041363 5.664020 7.149860 25 C 4.977462 7.949804 9.085666 4.526367 6.126450 26 C 5.239639 2.369810 3.620101 2.354710 2.964302 27 C 6.417350 3.621561 2.346225 2.649066 3.586783 28 C 7.575195 4.072908 1.343195 4.034810 4.585760 29 C 7.799623 3.615565 2.348954 4.945386 5.057134 30 C 6.865684 2.344451 3.607177 4.793869 4.634328 31 C 5.545948 1.353885 4.062410 3.678136 3.623682 32 H 8.058181 6.870814 6.612355 4.736140 3.122827 33 H 6.738277 3.345203 4.866268 4.243787 2.134601 34 H 4.174956 4.769774 5.748636 0.974052 3.193815 35 H 2.832925 2.247926 6.200980 3.357905 4.124842 36 H 2.453404 7.151740 10.636828 6.083259 6.861656 37 H 4.418427 8.631757 11.410573 6.619102 7.296397 38 H 6.772164 10.728973 12.764228 8.034069 8.809925 39 H 7.120611 9.731449 9.907482 5.854043 7.480831 40 H 4.917791 7.347664 8.089182 3.677715 5.628571 41 H 6.583548 4.512016 2.586519 2.261294 3.714074 42 H 8.832106 4.506323 2.587884 5.988185 6.019437 43 H 7.287411 2.556273 4.508229 5.759966 5.365104 44 H 4.097843 2.295518 6.132937 3.359039 2.079503 45 H 3.530059 3.835361 6.740256 2.708669 2.046899 46 H 4.207510 4.673680 5.548228 2.578859 5.132330 47 H 3.481070 4.402416 6.595640 3.916703 5.940373 48 H 4.618602 3.530990 4.882552 3.303015 5.218970 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470711 6.433678 0.000000 9 N 9.213619 11.324298 7.629220 0.000000 10 C 1.319479 1.359539 5.757527 10.016253 0.000000 11 C 2.201929 1.320056 5.656255 11.365731 2.088283 12 C 2.433889 3.602149 3.346993 10.005380 3.473433 13 C 3.282267 4.361565 2.971121 10.019759 4.255472 14 C 4.613242 5.856037 2.478043 10.050364 5.709920 15 C 5.706752 6.850640 3.165558 10.352514 6.719652 16 C 4.741020 6.423316 1.301393 8.886041 6.000182 17 C 6.087809 8.068893 2.308038 7.753327 7.405086 18 C 5.291408 7.393445 1.381205 6.860457 6.598345 19 C 8.286376 10.449412 6.488662 1.157800 9.171200 20 C 5.678563 7.904970 2.466499 5.386240 6.910540 21 C 6.593809 8.840156 3.731544 4.830829 7.790180 22 C 7.315515 9.569833 4.876908 3.508050 8.409597 23 C 7.228537 9.448579 5.082841 2.596128 8.229035 24 C 6.402920 8.578048 4.250880 3.509154 7.398237 25 C 5.572207 7.763763 2.869475 4.832730 6.694447 26 C 3.974798 4.258982 4.436162 11.377578 4.571697 27 C 4.318632 4.307260 5.220210 11.593874 4.644889 28 C 5.384469 4.840108 6.568735 12.923461 5.462036 29 C 6.077297 5.305166 7.225928 13.985099 6.143831 30 C 5.838431 5.262089 6.684975 13.814216 6.087946 31 C 4.854497 4.757392 5.348728 12.572535 5.350176 32 H 2.099379 2.151779 6.388387 9.748166 1.080648 33 H 3.230186 2.150226 6.131346 12.296036 3.149486 34 H 3.196851 4.953863 1.989096 8.185387 4.315650 35 H 5.108311 6.105175 3.321276 10.944460 6.143879 36 H 6.963890 8.968278 3.350659 7.705474 8.270274 37 H 6.962674 9.159938 4.068344 5.637022 8.184495 38 H 8.148852 10.386800 5.836384 3.486444 9.215188 39 H 6.656552 8.724289 4.893687 3.488569 7.530108 40 H 5.151346 7.234430 2.520581 5.648859 6.243794 41 H 4.115245 4.381579 4.989539 10.819221 4.448714 42 H 7.014198 6.012398 8.301161 14.995921 6.952487 43 H 6.635113 5.943180 7.431673 14.705202 6.862540 44 H 3.262830 3.973285 4.035714 10.906548 4.128595 45 H 2.517040 4.195413 2.730783 9.136776 3.752599 46 H 5.578998 6.864230 2.969685 9.615403 6.578060 47 H 6.621089 7.852122 3.465572 10.532041 7.696651 48 H 6.030041 6.830249 4.170481 11.310934 6.892793 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337450 1.550170 0.000000 14 C 4.755680 2.547984 1.560059 0.000000 15 C 5.825998 3.914211 2.550751 1.534577 0.000000 16 C 5.433961 2.956613 2.519086 1.506595 2.483368 17 C 7.215294 4.762308 4.811556 3.914158 4.678272 18 C 6.676631 4.354650 4.269941 3.670102 4.345213 19 C 10.405492 8.932858 8.939950 8.923903 9.256581 20 C 7.401364 5.332690 5.288851 4.937124 5.476664 21 C 8.389609 6.364599 6.525120 6.143608 6.766533 22 C 9.275369 7.444720 7.595373 7.343220 7.880852 23 C 9.276394 7.635782 7.630919 7.538011 7.919866 24 C 8.393893 6.804089 6.610707 6.600955 6.860520 25 C 7.410541 5.606955 5.353553 5.237970 5.549795 26 C 3.204841 2.506217 1.524008 2.531158 3.007444 27 C 3.585781 3.567372 2.536667 3.624138 3.676922 28 C 4.216063 4.697443 3.806866 4.769542 4.686277 29 C 4.522006 5.053060 4.347782 5.121566 5.140119 30 C 4.220695 4.367319 3.843092 4.414621 4.682505 31 C 3.565547 3.090523 2.553928 3.112109 3.645289 32 H 3.131690 4.459109 5.181268 6.615920 7.564979 33 H 1.081526 2.858230 3.533792 4.812063 5.838687 34 H 4.330558 2.639188 1.931182 2.516927 3.080904 35 H 4.882051 2.764145 2.165459 1.093078 2.160176 36 H 8.138595 5.719235 5.869593 4.950120 5.679293 37 H 8.625069 6.510601 6.806994 6.303876 7.043739 38 H 10.114060 8.304099 8.555272 8.274770 8.862248 39 H 8.648611 7.269346 6.960581 7.081615 7.203337 40 H 6.857410 5.126937 4.641894 4.613482 4.772144 41 H 3.893027 3.818178 2.738815 3.875533 3.820466 42 H 5.345595 6.097972 5.430694 6.173530 6.109563 43 H 4.877124 5.043949 4.688096 5.085037 5.399724 44 H 2.739814 1.091309 2.188557 2.812823 4.236293 45 H 3.312783 1.091497 2.178736 2.764244 4.187535 46 H 5.995613 4.196728 2.768764 2.164383 1.091919 47 H 6.786049 4.711300 3.502286 2.170087 1.092080 48 H 5.787711 4.240022 2.811288 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430408 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737538 6.609163 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715907 3.024817 2.502026 3.721408 1.400895 22 C 5.973022 4.402656 3.774264 2.455101 2.421012 23 C 6.315639 5.195995 4.264348 1.438328 2.790114 24 C 5.539663 4.938894 3.764967 2.455422 2.420930 25 C 4.155423 3.758403 2.487089 3.722705 1.400266 26 C 3.861099 6.236587 5.760364 10.324587 6.780057 27 C 4.887742 7.254512 6.588928 10.604577 7.422732 28 C 6.137824 8.539380 7.938891 11.952573 8.804185 29 C 6.574856 8.973964 8.562236 12.974730 9.576885 30 C 5.853882 8.177508 7.947018 12.754518 9.093684 31 C 4.505688 6.812052 6.585294 11.493605 7.752666 32 H 6.794400 8.027930 7.129965 8.996410 7.234716 33 H 5.689544 7.596754 7.198252 11.304598 8.074372 34 H 2.498511 4.254643 3.238598 7.131608 3.837379 35 H 2.120639 4.258131 4.328280 9.804371 5.703436 36 H 3.489110 1.079825 2.209507 6.601057 2.936013 37 H 4.817915 2.735733 2.724553 4.588808 2.160536 38 H 6.862122 5.069347 4.649797 2.672808 3.405717 39 H 6.185192 5.879159 4.636420 2.673509 3.405666 40 H 3.775453 4.026354 2.685160 4.598348 2.150296 41 H 4.926457 7.183799 6.342026 9.873595 6.990620 42 H 7.640133 10.040751 9.640471 14.000258 10.650485 43 H 6.487058 8.716799 8.629862 13.627478 9.850510 44 H 3.345123 5.071564 4.942252 9.817340 6.063210 45 H 2.569445 3.921474 3.503310 8.052655 4.427170 46 H 2.756643 4.792204 4.175598 8.556168 5.070459 47 H 2.695585 4.495176 4.396654 9.427688 5.582075 48 H 3.437607 5.711945 5.400004 10.231269 6.522205 21 22 23 24 25 21 C 0.000000 22 C 1.385887 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791004 2.428474 1.398923 0.000000 25 C 2.416862 2.791649 2.407601 1.387000 0.000000 26 C 8.039702 9.088894 9.052712 7.960441 6.744954 27 C 8.742986 9.662100 9.429790 8.224138 7.130911 28 C 10.124849 11.048130 10.798519 9.574725 8.501729 29 C 10.856423 11.878743 11.758058 10.592747 9.439703 30 C 10.305049 11.424553 11.465022 10.395855 9.157459 31 C 8.941646 10.082131 10.177895 9.157428 7.889928 32 H 8.031688 8.485592 8.196357 7.411150 6.896053 33 H 9.086058 10.059230 10.122953 9.227793 8.162448 34 H 5.161042 6.046584 5.877832 4.761855 3.580757 35 H 6.797578 8.069323 8.395013 7.546213 6.170060 36 H 2.925182 4.245388 5.260726 5.278621 4.282394 37 H 1.084723 2.136001 3.387078 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408798 3.875633 39 H 3.875114 3.408974 2.155311 1.084138 2.150646 40 H 3.397182 3.875420 3.392465 2.145665 1.083807 41 H 8.332252 9.136737 8.770685 7.509934 6.517893 42 H 11.935845 12.948637 12.801987 11.617390 10.484463 43 H 11.011485 12.183022 12.309361 11.289493 10.019133 44 H 7.008719 8.169519 8.490012 7.733565 6.498921 45 H 5.361580 6.453532 6.740576 6.028566 4.845788 46 H 6.427436 7.413067 7.282446 6.126868 4.895382 47 H 6.781931 7.935308 8.076674 7.110715 5.798494 48 H 7.826858 8.927782 8.917606 7.806807 6.524828 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540763 5.471671 6.257561 7.030348 7.084577 33 H 3.038480 3.522521 3.890529 3.874897 3.430495 34 H 3.200152 3.616440 5.002470 5.883954 5.639436 35 H 2.741853 4.021310 4.968900 5.020347 4.064576 36 H 7.287550 8.328409 9.606749 10.007811 9.164821 37 H 8.326339 9.168263 10.531924 11.147214 10.472168 38 H 10.062380 10.680531 12.066682 12.865780 12.364969 39 H 8.198377 8.280109 9.582928 10.695527 10.638756 40 H 5.936240 6.206514 7.557946 8.548031 8.358894 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874755 3.381178 2.166664 1.083613 44 H 2.743360 3.986076 4.912570 4.963872 4.030678 45 H 3.457080 4.471201 5.688121 6.112649 5.416167 46 H 3.348590 3.696513 4.803833 5.520221 5.293089 47 H 4.008416 4.732348 5.658980 5.992660 5.437895 48 H 2.668315 3.178572 3.940607 4.284063 3.914596 31 32 33 34 35 31 C 0.000000 32 H 6.387107 0.000000 33 H 2.975608 4.164453 0.000000 34 H 4.435080 4.943914 4.908536 0.000000 35 H 2.795157 7.125465 4.727469 3.521260 0.000000 36 H 7.803600 8.848432 8.522568 5.294946 5.201029 37 H 9.090487 8.495998 9.251896 5.689622 6.804104 38 H 11.009098 9.252772 10.899750 7.070267 8.938491 39 H 9.472659 7.447855 9.512708 5.041708 8.089527 40 H 7.147442 6.504781 7.574868 2.790653 5.628688 41 H 3.371744 5.127959 4.106739 3.184373 4.515702 42 H 3.388299 7.790160 4.636822 6.936790 6.027325 43 H 2.134360 7.878979 3.949422 6.557288 4.532515 44 H 2.796476 5.164340 2.700429 3.627722 2.583750 45 H 4.097987 4.600116 3.801253 2.521759 3.093845 46 H 4.290349 7.312750 6.170756 2.632710 3.062786 47 H 4.443584 8.541674 6.760768 3.904562 2.515630 48 H 3.114254 7.776430 5.645514 3.731973 2.484137 36 37 38 39 40 36 H 0.000000 37 H 2.306174 0.000000 38 H 4.709967 2.464868 0.000000 39 H 6.292952 4.959580 4.301173 0.000000 40 H 4.751904 4.297531 4.959421 2.479879 0.000000 41 H 8.260565 8.870301 10.178178 7.461129 5.545965 42 H 11.070024 12.230315 13.939955 11.681316 9.573512 43 H 9.652075 11.092734 13.090104 11.586779 9.265023 44 H 5.958063 7.007016 8.971805 8.262547 6.071537 45 H 4.827717 5.469957 7.274740 6.601200 4.537702 46 H 5.805244 6.863080 8.440604 6.354984 4.010093 47 H 5.388738 6.970696 8.869169 7.527310 5.132179 48 H 6.710776 8.106394 9.919727 8.072623 5.681697 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479969 5.961042 4.502701 0.000000 45 H 4.552115 7.167962 6.064815 1.778415 0.000000 46 H 3.524999 6.483656 6.129858 4.755632 4.375154 47 H 4.897465 6.913623 6.022621 4.918730 4.847410 48 H 3.518089 5.187039 4.626090 4.443800 4.750879 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775862 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361364 0.0722605 0.0650451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9196480490 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000017 -0.000013 0.000018 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1890. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1106 588. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1890. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2946 2741. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000057 -0.000003449 -0.000001626 2 9 -0.000000971 -0.000001455 -0.000000293 3 9 0.000001437 0.000003399 0.000001058 4 8 0.000000552 0.000000799 0.000000546 5 7 -0.000002351 0.000001121 0.000001153 6 7 -0.000002325 0.000001639 0.000001448 7 7 -0.000003318 0.000002807 0.000002377 8 7 0.000000777 -0.000001129 -0.000000728 9 7 0.000001233 0.000001212 0.000000101 10 6 -0.000002820 0.000002274 0.000001886 11 6 -0.000002783 0.000001046 0.000001368 12 6 -0.000001501 -0.000000475 0.000000290 13 6 -0.000000202 0.000000352 -0.000000006 14 6 0.000000624 -0.000001248 -0.000000802 15 6 0.000002282 -0.000000934 -0.000000997 16 6 0.000000287 -0.000001597 -0.000000839 17 6 0.000000004 -0.000002941 -0.000001378 18 6 0.000000507 -0.000001753 -0.000001128 19 6 0.000001166 0.000000646 0.000000171 20 6 0.000000595 -0.000001213 -0.000000511 21 6 -0.000000006 -0.000001660 -0.000000949 22 6 0.000000265 -0.000001200 -0.000000546 23 6 0.000000838 0.000000123 -0.000000241 24 6 0.000001444 0.000000732 -0.000000276 25 6 0.000001242 0.000000057 -0.000000396 26 6 -0.000000015 0.000000607 0.000000204 27 6 0.000000725 0.000001777 0.000000545 28 6 0.000000653 0.000002238 0.000000927 29 6 0.000000233 0.000001510 0.000000541 30 6 -0.000000312 0.000000223 0.000000207 31 6 -0.000000427 -0.000000274 0.000000128 32 1 -0.000003173 0.000003338 0.000002501 33 1 -0.000002825 0.000001022 0.000001360 34 1 0.000000714 0.000000631 0.000000067 35 1 0.000000109 -0.000002032 -0.000000936 36 1 -0.000000008 -0.000003878 -0.000001680 37 1 -0.000000484 -0.000002691 -0.000001099 38 1 -0.000000172 -0.000001653 -0.000000662 39 1 0.000001979 0.000001676 0.000000157 40 1 0.000001623 0.000000628 -0.000000255 41 1 0.000001078 0.000002393 0.000000724 42 1 0.000000352 0.000001882 0.000000737 43 1 -0.000000757 -0.000000379 0.000000065 44 1 -0.000002106 -0.000000995 0.000000114 45 1 -0.000001757 -0.000000626 0.000000247 46 1 0.000002565 -0.000000173 -0.000000940 47 1 0.000002632 -0.000001774 -0.000001632 48 1 0.000002340 -0.000000602 -0.000001000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003878 RMS 0.000001445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000301 RMS 0.000000064 Search for a local minimum. Step number 122 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 122 DE= 4.50D-11 DEPred=-3.51D-11 R=-1.28D+00 Trust test=-1.28D+00 RLast= 9.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00204 0.00307 0.00342 0.00554 0.00700 Eigenvalues --- 0.00862 0.01022 0.01317 0.01495 0.01648 Eigenvalues --- 0.01750 0.01832 0.01930 0.02101 0.02112 Eigenvalues --- 0.02153 0.02162 0.02195 0.02200 0.02205 Eigenvalues --- 0.02212 0.02220 0.02227 0.02234 0.02243 Eigenvalues --- 0.02268 0.02276 0.02287 0.02338 0.02474 Eigenvalues --- 0.02491 0.02807 0.03203 0.03739 0.04586 Eigenvalues --- 0.04886 0.05168 0.05396 0.05508 0.05599 Eigenvalues --- 0.05668 0.06044 0.06678 0.06824 0.07035 Eigenvalues --- 0.07976 0.08247 0.08717 0.09532 0.12767 Eigenvalues --- 0.15027 0.15688 0.15949 0.15984 0.15987 Eigenvalues --- 0.16002 0.16005 0.16005 0.16012 0.16014 Eigenvalues --- 0.16048 0.16089 0.16276 0.17225 0.17754 Eigenvalues --- 0.18969 0.20197 0.21973 0.22034 0.22218 Eigenvalues --- 0.22971 0.22995 0.23458 0.23813 0.24209 Eigenvalues --- 0.24499 0.24660 0.24961 0.24975 0.25001 Eigenvalues --- 0.25176 0.25733 0.25913 0.26423 0.28041 Eigenvalues --- 0.29380 0.29564 0.30240 0.31245 0.31700 Eigenvalues --- 0.33340 0.34317 0.34531 0.34644 0.34686 Eigenvalues --- 0.34770 0.35022 0.35045 0.35456 0.35492 Eigenvalues --- 0.35517 0.35549 0.35571 0.35601 0.35704 Eigenvalues --- 0.35759 0.35879 0.36119 0.36500 0.38192 Eigenvalues --- 0.38528 0.39954 0.40565 0.42587 0.42705 Eigenvalues --- 0.43315 0.44137 0.45838 0.46290 0.46714 Eigenvalues --- 0.46977 0.47136 0.47388 0.47807 0.47862 Eigenvalues --- 0.48120 0.49497 0.50525 0.52619 0.52842 Eigenvalues --- 0.53515 0.54115 0.54491 0.56867 0.60117 Eigenvalues --- 0.65158 0.68757 1.31058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-4.94624529D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04242959D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001573 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 -0.00000 0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 0.00000 0.00000 0.00000 0.00000 3.24509 R3 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 0.00000 0.00000 0.00000 0.00000 2.65472 R6 1.84069 -0.00000 0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 0.00000 0.00000 0.00000 0.00000 2.54744 R8 2.54279 -0.00000 0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 -0.00000 0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R12 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 0.00000 0.00000 0.00000 0.00000 2.45928 R14 2.61010 -0.00000 0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 -0.00000 0.00000 -0.00000 -0.00000 2.18792 R16 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R17 2.04379 -0.00000 0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 -0.00000 0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.94808 0.00000 0.00000 0.00000 0.00000 2.94809 R22 2.87996 -0.00000 0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 -0.00000 0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 -0.00000 0.00000 -0.00000 -0.00000 2.84705 R25 2.06562 0.00000 0.00000 -0.00000 -0.00000 2.06562 R26 2.06343 -0.00000 0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58320 0.00000 0.00000 0.00000 0.00000 2.58320 R30 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 0.00000 0.00000 0.00000 0.00000 2.78605 R32 2.71805 0.00000 0.00000 0.00000 0.00000 2.71805 R33 2.64731 -0.00000 0.00000 -0.00000 -0.00000 2.64731 R34 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R35 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04983 -0.00000 0.00000 0.00000 0.00000 2.04983 R37 2.64540 0.00000 0.00000 0.00000 0.00000 2.64540 R38 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R39 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R40 2.62105 -0.00000 0.00000 -0.00000 -0.00000 2.62105 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63477 0.00000 0.00000 0.00000 0.00000 2.63477 R44 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R45 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R46 2.04525 -0.00000 0.00000 0.00000 0.00000 2.04525 R47 2.61831 0.00000 0.00000 0.00000 0.00000 2.61831 R48 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61669 0.00000 0.00000 0.00000 0.00000 2.61669 R51 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 A1 1.56221 -0.00000 0.00000 -0.00000 -0.00000 1.56220 A2 1.87019 0.00000 0.00000 0.00000 0.00000 1.87019 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11010 -0.00000 0.00000 -0.00000 -0.00000 2.11010 A5 2.25696 0.00000 0.00000 0.00000 0.00000 2.25696 A6 1.79034 0.00000 0.00000 0.00000 0.00000 1.79034 A7 1.78701 -0.00000 0.00000 -0.00000 -0.00000 1.78701 A8 1.95474 -0.00000 0.00000 -0.00000 -0.00000 1.95473 A9 2.00678 -0.00000 0.00000 -0.00000 -0.00000 2.00678 A10 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A11 2.15231 0.00000 0.00000 -0.00000 -0.00000 2.15231 A12 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.14307 0.00000 0.00000 0.00000 0.00000 2.14307 A14 2.21343 -0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94488 0.00000 0.00000 0.00000 0.00000 1.94488 A16 1.90357 0.00000 0.00000 -0.00000 -0.00000 1.90357 A17 1.85871 -0.00000 0.00000 0.00000 0.00000 1.85871 A18 1.93203 -0.00000 0.00000 -0.00000 -0.00000 1.93203 A19 1.91832 0.00000 0.00000 0.00000 0.00000 1.91832 A20 1.90455 0.00000 0.00000 -0.00000 -0.00000 1.90455 A21 1.91323 -0.00000 0.00000 0.00000 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0.02546 D103 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D104 3.13583 -0.00000 0.00000 0.00000 0.00000 3.13583 D105 -0.02050 0.00000 0.00000 0.00000 0.00000 -0.02050 D106 3.10838 0.00000 0.00000 0.00000 0.00000 3.10838 D107 -3.13041 0.00000 0.00000 0.00000 0.00000 -3.13041 D108 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D109 3.14065 0.00000 0.00000 0.00000 0.00000 3.14065 D110 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D111 0.00507 0.00000 0.00000 -0.00000 -0.00000 0.00507 D112 -3.13437 -0.00000 0.00000 -0.00000 -0.00000 -3.13437 D113 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D114 -0.00006 -0.00000 0.00000 -0.00000 -0.00000 -0.00006 D115 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D116 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 D119 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D120 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D121 3.13044 -0.00000 0.00000 -0.00000 -0.00000 3.13044 D122 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D123 -0.01003 -0.00000 0.00000 -0.00000 -0.00000 -0.01003 D124 -3.13907 0.00000 0.00000 0.00000 0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-9.232290D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963056 7.943646 6.660937 2 9 0 -2.017627 10.800380 2.891131 3 9 0 2.343924 9.541025 -0.062678 4 8 0 1.107466 8.410672 4.434443 5 7 0 1.136150 11.165375 5.059632 6 7 0 2.178848 10.894586 5.869993 7 7 0 2.712419 12.542378 4.419279 8 7 0 -0.481841 7.355699 6.489843 9 7 0 3.710800 4.230029 12.044745 10 6 0 3.096929 11.744516 5.450741 11 6 0 1.473348 12.143687 4.199512 12 6 0 -0.086397 10.390977 5.135926 13 6 0 -0.045357 9.171868 4.179308 14 6 0 -1.329326 8.305117 4.363564 15 6 0 -1.300542 7.076321 3.444783 16 6 0 -1.461618 7.858344 5.796296 17 6 0 -2.194845 7.254267 8.033336 18 6 0 -0.875560 7.013304 7.768701 19 6 0 2.937364 4.702985 11.324599 20 6 0 0.107871 6.426485 8.697198 21 6 0 -0.142396 6.376785 10.074660 22 6 0 0.779886 5.809662 10.939791 23 6 0 1.975705 5.289845 10.430399 24 6 0 2.242080 5.342128 9.058066 25 6 0 1.310292 5.908327 8.200769 26 6 0 0.057527 9.665801 2.741239 27 6 0 1.171730 9.358326 1.961514 28 6 0 1.260266 9.850197 0.668262 29 6 0 0.278754 10.647974 0.102634 30 6 0 -0.837668 10.960975 0.871636 31 6 0 -0.925919 10.468053 2.162613 32 1 0 4.074877 11.795165 5.907746 33 1 0 0.791960 12.527169 3.452283 34 1 0 0.984172 7.984364 5.301528 35 1 0 -2.195670 8.924079 4.116270 36 1 0 -2.751499 7.048866 8.935538 37 1 0 -1.056086 6.799216 10.478824 38 1 0 0.585239 5.774258 12.005616 39 1 0 3.171147 4.938448 8.671761 40 1 0 1.505871 5.946607 7.135442 41 1 0 1.964087 8.743464 2.368310 42 1 0 0.391091 11.011744 -0.911546 43 1 0 -1.638645 11.581005 0.486650 44 1 0 -0.933315 11.037685 4.900443 45 1 0 -0.173311 10.049982 6.169142 46 1 0 -0.411217 6.478190 3.653656 47 1 0 -2.187153 6.460172 3.608853 48 1 0 -1.280119 7.382862 2.396572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823505 0.000000 3 F 8.713360 5.416095 0.000000 4 O 4.663104 4.225958 4.799023 0.000000 5 N 5.454099 3.844727 5.507748 2.824902 0.000000 6 N 5.981038 5.147125 6.087361 3.062433 1.348047 7 N 7.640967 5.267174 5.406648 4.432505 2.188793 8 N 2.555657 5.212983 7.462984 2.804200 4.379159 9 N 9.344340 12.640136 13.291528 9.064867 10.174460 10 C 7.254971 5.796695 5.984996 4.013146 2.081592 11 C 6.586398 3.962732 5.069320 3.758253 1.345587 12 C 4.073113 2.989375 5.801237 2.416401 1.449184 13 C 4.022434 2.863791 4.882559 1.404818 2.478910 14 C 2.842121 2.977945 5.883184 2.440107 3.839812 15 C 3.722882 3.832669 5.626649 2.925478 5.026486 16 C 1.734703 4.171894 7.186177 2.959713 4.269370 17 C 1.717227 6.248887 9.559033 5.019419 5.935925 18 C 2.539747 6.279884 8.836569 4.123385 5.350301 19 C 8.189419 11.526212 12.386642 8.035529 9.179143 20 C 3.984813 7.573580 9.562203 4.807003 6.061874 21 C 4.697305 8.642209 10.906871 6.124615 7.050942 22 C 6.072239 9.874931 11.722781 7.013709 7.961586 23 C 6.755950 10.156439 11.327523 6.815048 8.004488 24 C 6.293454 9.271931 10.041368 5.664027 7.149878 25 C 4.977460 7.949810 9.085672 4.526376 6.126468 26 C 5.239634 2.369810 3.620100 2.354711 2.964304 27 C 6.417347 3.621561 2.346225 2.649067 3.586785 28 C 7.575192 4.072907 1.343195 4.034811 4.585764 29 C 7.799619 3.615565 2.348954 4.945387 5.057140 30 C 6.865679 2.344451 3.607177 4.793869 4.634334 31 C 5.545942 1.353885 4.062410 3.678136 3.623687 32 H 8.058163 6.870820 6.612360 4.736132 3.122827 33 H 6.738270 3.345216 4.866271 4.243787 2.134601 34 H 4.174955 4.769775 5.748637 0.974052 3.193813 35 H 2.832924 2.247926 6.200979 3.357906 4.124847 36 H 2.453405 7.151733 10.636826 6.083254 6.861640 37 H 4.418429 8.631741 11.410558 6.619085 7.296360 38 H 6.772166 10.728963 12.764216 8.034056 8.809899 39 H 7.120609 9.731459 9.907494 5.854057 7.480862 40 H 4.917787 7.347675 8.089197 3.677735 5.628607 41 H 6.583547 4.512016 2.586519 2.261295 3.714075 42 H 8.832102 4.506323 2.587885 5.988186 6.019442 43 H 7.287404 2.556273 4.508229 5.759966 5.365110 44 H 4.097836 2.295513 6.132932 3.359039 2.079503 45 H 3.530041 3.835355 6.740258 2.708673 2.046900 46 H 4.207514 4.673684 5.548234 2.578859 5.132331 47 H 3.481082 4.402416 6.595639 3.916703 5.940373 48 H 4.618610 3.530996 4.882547 3.303010 5.218970 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470706 6.433675 0.000000 9 N 9.213618 11.324294 7.629219 0.000000 10 C 1.319479 1.359539 5.757521 10.016248 0.000000 11 C 2.201929 1.320056 5.656255 11.365732 2.088284 12 C 2.433889 3.602149 3.346996 10.005387 3.473434 13 C 3.282265 4.361565 2.971121 10.019759 4.255469 14 C 4.613238 5.856039 2.478041 10.050361 5.709917 15 C 5.706746 6.850640 3.165551 10.352501 6.719647 16 C 4.741012 6.423312 1.301393 8.886039 6.000174 17 C 6.087789 8.068876 2.308038 7.753326 7.405066 18 C 5.291394 7.393435 1.381205 6.860457 6.598330 19 C 8.286375 10.449409 6.488661 1.157800 9.171195 20 C 5.678553 7.904961 2.466499 5.386240 6.910528 21 C 6.593780 8.840127 3.731542 4.830830 7.790147 22 C 7.315491 9.569808 4.876907 3.508051 8.409569 23 C 7.228533 9.448574 5.082840 2.596128 8.229028 24 C 6.402937 8.578063 4.250880 3.509153 7.398252 25 C 5.572224 7.763778 2.869476 4.832730 6.694462 26 C 3.974799 4.258987 4.436161 11.377577 4.571698 27 C 4.318633 4.307263 5.220209 11.593872 4.644889 28 C 5.384473 4.840115 6.568734 12.923458 5.462040 29 C 6.077302 5.305178 7.225927 13.985098 6.143839 30 C 5.838437 5.262102 6.684974 13.814215 6.087954 31 C 4.854501 4.757401 5.348727 12.572535 5.350182 32 H 2.099379 2.151779 6.388378 9.748158 1.080648 33 H 3.230186 2.150226 6.131349 12.296038 3.149486 34 H 3.196842 4.953857 1.989097 8.185384 4.315640 35 H 5.108312 6.105181 3.321276 10.944460 6.143881 36 H 6.963868 8.968259 3.350659 7.705473 8.270250 37 H 6.962628 9.159892 4.068341 5.637024 8.184445 38 H 8.148817 10.386763 5.836382 3.486446 9.215148 39 H 6.656586 8.724321 4.893689 3.488568 7.530141 40 H 5.151384 7.234466 2.520583 5.648859 6.243831 41 H 4.115244 4.381578 4.989539 10.819219 4.448711 42 H 7.014205 6.012412 8.301159 14.995920 6.952497 43 H 6.635119 5.943195 7.431671 14.705202 6.862551 44 H 3.262831 3.973285 4.035721 10.906559 4.128596 45 H 2.517042 4.195413 2.730788 9.136788 3.752601 46 H 5.578992 6.864231 2.969674 9.615385 6.578054 47 H 6.621084 7.852122 3.465568 10.532030 7.696646 48 H 6.030035 6.830250 4.170474 11.310918 6.892788 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337451 1.550170 0.000000 14 C 4.755683 2.547985 1.560060 0.000000 15 C 5.826000 3.914211 2.550752 1.534577 0.000000 16 C 5.433959 2.956611 2.519085 1.506594 2.483368 17 C 7.215281 4.762298 4.811551 3.914158 4.678275 18 C 6.676624 4.354647 4.269939 3.670101 4.345210 19 C 10.405492 8.932864 8.939951 8.923901 9.256570 20 C 7.401359 5.332691 5.288850 4.937123 5.476658 21 C 8.389587 6.364587 6.525111 6.143605 6.766530 22 C 9.275351 7.444712 7.595366 7.343216 7.880847 23 C 9.276393 7.635787 7.630919 7.538009 7.919856 24 C 8.393909 6.804106 6.610715 6.600954 6.860506 25 C 7.410557 5.606973 5.353562 5.237970 5.549781 26 C 3.204845 2.506216 1.524008 2.531158 3.007445 27 C 3.585783 3.567371 2.536667 3.624138 3.676923 28 C 4.216068 4.697442 3.806866 4.769541 4.686277 29 C 4.522015 5.053059 4.347782 5.121565 5.140120 30 C 4.220706 4.367318 3.843092 4.414620 4.682507 31 C 3.565556 3.090522 2.553927 3.112108 3.645291 32 H 3.131690 4.459109 5.181265 6.615916 7.564972 33 H 1.081526 2.858230 3.533795 4.812069 5.838695 34 H 4.330555 2.639190 1.931184 2.516929 3.080902 35 H 4.882059 2.764149 2.165461 1.093078 2.160176 36 H 8.138580 5.719224 5.869588 4.950120 5.679298 37 H 8.625032 6.510576 6.806978 6.303872 7.043740 38 H 10.114031 8.304085 8.555261 8.274766 8.862245 39 H 8.648642 7.269373 6.960594 7.081615 7.203319 40 H 6.857444 5.126968 4.641911 4.613482 4.772124 41 H 3.893025 3.818178 2.738816 3.875534 3.820466 42 H 5.345604 6.097972 5.430693 6.173529 6.109564 43 H 4.877136 5.043948 4.688095 5.085035 5.399726 44 H 2.739813 1.091309 2.188556 2.812826 4.236296 45 H 3.312782 1.091497 2.178736 2.764242 4.187534 46 H 5.995616 4.196729 2.768767 2.164384 1.091919 47 H 6.786051 4.711300 3.502286 2.170087 1.092080 48 H 5.787714 4.240022 2.811286 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737537 6.609163 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715906 3.024819 2.502026 3.721409 1.400894 22 C 5.973021 4.402658 3.774264 2.455102 2.421011 23 C 6.315638 5.195994 4.264347 1.438328 2.790114 24 C 5.539663 4.938892 3.764966 2.455422 2.420930 25 C 4.155423 3.758401 2.487088 3.722705 1.400266 26 C 3.861097 6.236583 5.760362 10.324587 6.780056 27 C 4.887742 7.254510 6.588926 10.604576 7.422731 28 C 6.137822 8.539377 7.938889 11.952572 8.804183 29 C 6.574854 8.973960 8.562234 12.974729 9.576884 30 C 5.853879 8.177503 7.947015 12.754518 9.093683 31 C 4.505686 6.812046 6.585290 11.493605 7.752664 32 H 6.794391 8.027908 7.129949 8.996402 7.234701 33 H 5.689546 7.596745 7.198249 11.304600 8.074370 34 H 2.498512 4.254640 3.238596 7.131606 3.837378 35 H 2.120639 4.258130 4.328279 9.804371 5.703436 36 H 3.489110 1.079825 2.209507 6.601056 2.936011 37 H 4.817912 2.735737 2.724553 4.588809 2.160536 38 H 6.862120 5.069350 4.649797 2.672808 3.405716 39 H 6.185192 5.879157 4.636419 2.673509 3.405666 40 H 3.775453 4.026350 2.685158 4.598348 2.150295 41 H 4.926457 7.183797 6.342024 9.873594 6.990619 42 H 7.640131 10.040747 9.640468 14.000257 10.650483 43 H 6.487055 8.716793 8.629858 13.627478 9.850508 44 H 3.345125 5.071560 4.942254 9.817350 6.063216 45 H 2.569441 3.921459 3.503307 8.052666 4.427174 46 H 2.756641 4.792204 4.175590 8.556151 5.070448 47 H 2.695587 4.495185 4.396654 9.427679 5.582072 48 H 3.437607 5.711949 5.400001 10.231255 6.522198 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428474 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039693 9.088887 9.052711 7.960448 6.744961 27 C 8.742978 9.662092 9.429789 8.224144 7.130918 28 C 10.124840 11.048122 10.798517 9.574730 8.501735 29 C 10.856414 11.878736 11.758057 10.592752 9.439709 30 C 10.305040 11.424546 11.465021 10.395860 9.157465 31 C 8.941637 10.082124 10.177894 9.157434 7.889934 32 H 8.031651 8.485558 8.196346 7.411164 6.896067 33 H 9.086040 10.059215 10.122954 9.227809 8.162466 34 H 5.161033 6.046575 5.877830 4.761861 3.580766 35 H 6.797577 8.069322 8.395013 7.546214 6.170061 36 H 2.925185 4.245390 5.260724 5.278617 4.282390 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875633 39 H 3.875114 3.408974 2.155312 1.084138 2.150646 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332243 9.136729 8.770684 7.509940 6.517901 42 H 11.935836 12.948630 12.801986 11.617395 10.484468 43 H 11.011476 12.183015 12.309360 11.289499 10.019138 44 H 7.008713 8.169517 8.490022 7.733585 6.498941 45 H 5.361568 6.453526 6.740585 6.028589 4.845812 46 H 6.427428 7.413057 7.282430 6.126848 4.895362 47 H 6.781935 7.935309 8.076666 7.110699 5.798478 48 H 7.826854 8.927775 8.917594 7.806791 6.524813 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540764 5.471672 6.257566 7.030357 7.084587 33 H 3.038487 3.522525 3.890535 3.874907 3.430509 34 H 3.200153 3.616441 5.002471 5.883955 5.639437 35 H 2.741853 4.021309 4.968898 5.020345 4.064574 36 H 7.287545 8.328406 9.606746 10.007807 9.164816 37 H 8.326324 9.168248 10.531909 11.147199 10.472153 38 H 10.062369 10.680520 12.066670 12.865769 12.364958 39 H 8.198389 8.280121 9.582940 10.695539 10.638767 40 H 5.936255 6.206529 7.557960 8.548043 8.358906 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166664 1.083613 44 H 2.743355 3.986072 4.912564 4.963865 4.030672 45 H 3.457080 4.471202 5.688122 6.112648 5.416164 46 H 3.348596 3.696519 4.803839 5.520228 5.293095 47 H 4.008416 4.732348 5.658979 5.992658 5.437894 48 H 2.668315 3.178569 3.940604 4.284063 3.914599 31 32 33 34 35 31 C 0.000000 32 H 6.387113 0.000000 33 H 2.975620 4.164453 0.000000 34 H 4.435081 4.943902 4.908536 0.000000 35 H 2.795156 7.125467 4.727480 3.521263 0.000000 36 H 7.803595 8.848406 8.522557 5.294943 5.201030 37 H 9.090471 8.495942 9.251864 5.689606 6.804100 38 H 11.009088 9.252725 10.899726 7.070255 8.938490 39 H 9.472670 7.447890 9.512736 5.041720 8.089529 40 H 7.147454 6.504818 7.574900 2.790675 5.628689 41 H 3.371744 5.127955 4.106739 3.184374 4.515702 42 H 3.388299 7.790171 4.636832 6.936790 6.027322 43 H 2.134360 7.878990 3.949437 6.557289 4.532513 44 H 2.796471 5.164342 2.700427 3.627726 2.583756 45 H 4.097984 4.600118 3.801252 2.521765 3.093844 46 H 4.290354 7.312742 6.170765 2.632708 3.062786 47 H 4.443583 8.541667 6.760775 3.904562 2.515628 48 H 3.114258 7.776423 5.645523 3.731968 2.484139 36 37 38 39 40 36 H 0.000000 37 H 2.306183 0.000000 38 H 4.709970 2.464869 0.000000 39 H 6.292947 4.959580 4.301173 0.000000 40 H 4.751897 4.297531 4.959421 2.479880 0.000000 41 H 8.260563 8.870287 10.178166 7.461141 5.545982 42 H 11.070020 12.230300 13.939943 11.681327 9.573524 43 H 9.652069 11.092719 13.090093 11.586790 9.265034 44 H 5.958058 7.006998 8.971797 8.262574 6.071567 45 H 4.827701 5.469930 7.274727 6.601234 4.537739 46 H 5.805244 6.863077 8.440596 6.354959 4.010067 47 H 5.388749 6.970707 8.869174 7.527288 5.132154 48 H 6.710781 8.106394 9.919722 8.072603 5.681677 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479966 5.961036 4.502695 0.000000 45 H 4.552119 7.167961 6.064812 1.778415 0.000000 46 H 3.525004 6.483663 6.129864 4.755635 4.375153 47 H 4.897465 6.913621 6.022619 4.918733 4.847409 48 H 3.518084 5.187039 4.626094 4.443802 4.750877 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361364 0.0722605 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9199425983 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000005 0.000006 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3456. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2365 53. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1867. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1278 224. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000009 -0.000003329 -0.000001496 2 9 -0.000001047 -0.000001431 -0.000000326 3 9 0.000001338 0.000003437 0.000001127 4 8 0.000000480 0.000001021 0.000000237 5 7 -0.000002183 0.000000710 0.000001189 6 7 -0.000002375 0.000001531 0.000001316 7 7 -0.000003121 0.000002364 0.000002027 8 7 0.000000538 -0.000000992 -0.000000616 9 7 0.000001150 0.000001263 0.000000126 10 6 -0.000003109 0.000002649 0.000002172 11 6 -0.000002876 0.000001510 0.000001597 12 6 -0.000001517 -0.000000303 0.000000415 13 6 -0.000000065 0.000000018 0.000000074 14 6 0.000000720 -0.000001183 -0.000000772 15 6 0.000002173 -0.000000886 -0.000001067 16 6 0.000000607 -0.000001887 -0.000000867 17 6 -0.000000003 -0.000003149 -0.000001332 18 6 0.000000498 -0.000001694 -0.000001181 19 6 0.000001248 0.000000608 0.000000087 20 6 0.000000565 -0.000001139 -0.000000627 21 6 0.000000027 -0.000001777 -0.000000772 22 6 0.000000202 -0.000001187 -0.000000606 23 6 0.000000863 0.000000112 -0.000000306 24 6 0.000001448 0.000000748 -0.000000112 25 6 0.000001317 0.000000110 -0.000000404 26 6 0.000000062 0.000000551 0.000000238 27 6 0.000000713 0.000001741 0.000000563 28 6 0.000000779 0.000002230 0.000000710 29 6 0.000000233 0.000001502 0.000000589 30 6 -0.000000317 0.000000224 0.000000249 31 6 -0.000000408 -0.000000165 -0.000000023 32 1 -0.000003200 0.000003306 0.000002465 33 1 -0.000002880 0.000001015 0.000001282 34 1 0.000000510 0.000000674 0.000000090 35 1 0.000000192 -0.000001937 -0.000000964 36 1 -0.000000074 -0.000003858 -0.000001691 37 1 -0.000000509 -0.000002749 -0.000001084 38 1 -0.000000186 -0.000001693 -0.000000670 39 1 0.000001988 0.000001721 0.000000164 40 1 0.000001672 0.000000636 -0.000000245 41 1 0.000001081 0.000002375 0.000000749 42 1 0.000000360 0.000001876 0.000000744 43 1 -0.000000741 -0.000000384 0.000000072 44 1 -0.000002080 -0.000001001 0.000000187 45 1 -0.000001692 -0.000000629 0.000000241 46 1 0.000002630 -0.000000166 -0.000000897 47 1 0.000002654 -0.000001784 -0.000001637 48 1 0.000002324 -0.000000610 -0.000001016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003858 RMS 0.000001446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000309 RMS 0.000000067 Search for a local minimum. Step number 123 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 123 DE= -4.55D-13 DEPred=-9.23D-12 R= 4.93D-02 Trust test= 4.93D-02 RLast= 5.20D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00204 0.00307 0.00342 0.00554 0.00700 Eigenvalues --- 0.00862 0.01022 0.01317 0.01495 0.01648 Eigenvalues --- 0.01750 0.01832 0.01930 0.02101 0.02112 Eigenvalues --- 0.02153 0.02162 0.02195 0.02200 0.02205 Eigenvalues --- 0.02212 0.02220 0.02227 0.02234 0.02243 Eigenvalues --- 0.02268 0.02276 0.02287 0.02338 0.02474 Eigenvalues --- 0.02491 0.02807 0.03203 0.03739 0.04586 Eigenvalues --- 0.04886 0.05168 0.05396 0.05508 0.05599 Eigenvalues --- 0.05668 0.06044 0.06678 0.06824 0.07035 Eigenvalues --- 0.07976 0.08247 0.08717 0.09532 0.12767 Eigenvalues --- 0.15027 0.15688 0.15949 0.15984 0.15987 Eigenvalues --- 0.16002 0.16005 0.16005 0.16012 0.16014 Eigenvalues --- 0.16048 0.16089 0.16276 0.17225 0.17754 Eigenvalues --- 0.18969 0.20197 0.21973 0.22034 0.22218 Eigenvalues --- 0.22971 0.22995 0.23458 0.23813 0.24209 Eigenvalues --- 0.24499 0.24660 0.24961 0.24975 0.25001 Eigenvalues --- 0.25176 0.25733 0.25913 0.26423 0.28041 Eigenvalues --- 0.29380 0.29564 0.30240 0.31245 0.31700 Eigenvalues --- 0.33340 0.34317 0.34531 0.34644 0.34686 Eigenvalues --- 0.34770 0.35022 0.35045 0.35456 0.35492 Eigenvalues --- 0.35517 0.35549 0.35571 0.35601 0.35704 Eigenvalues --- 0.35759 0.35879 0.36119 0.36500 0.38192 Eigenvalues --- 0.38528 0.39954 0.40565 0.42587 0.42705 Eigenvalues --- 0.43315 0.44137 0.45838 0.46290 0.46714 Eigenvalues --- 0.46977 0.47136 0.47388 0.47807 0.47862 Eigenvalues --- 0.48120 0.49497 0.50525 0.52619 0.52842 Eigenvalues --- 0.53515 0.54115 0.54491 0.56867 0.60117 Eigenvalues --- 0.65158 0.68757 1.31058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-8.86144264D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04242968D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003128 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 0.00000 0.00000 3.27812 R2 3.24509 0.00000 0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R4 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 -0.00000 0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 -0.00000 0.00000 0.00000 0.00000 1.84069 R7 2.54744 -0.00000 0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 0.00000 0.00000 0.00000 0.00000 2.54279 R9 2.73856 -0.00000 0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 -0.00000 0.00000 0.00000 0.00000 2.49345 R11 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 0.00000 0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 -0.00000 0.00000 -0.00000 -0.00000 2.45928 R14 2.61010 -0.00000 0.00000 0.00000 0.00000 2.61010 R15 2.18792 -0.00000 0.00000 -0.00000 -0.00000 2.18792 R16 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 R17 2.04379 0.00000 0.00000 0.00000 0.00000 2.04379 R18 2.92940 -0.00000 0.00000 0.00000 0.00000 2.92940 R19 2.06227 0.00000 0.00000 -0.00000 -0.00000 2.06227 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.94809 -0.00000 0.00000 -0.00000 -0.00000 2.94808 R22 2.87996 0.00000 0.00000 0.00000 0.00000 2.87996 R23 2.89993 -0.00000 0.00000 0.00000 0.00000 2.89993 R24 2.84705 0.00000 0.00000 0.00000 0.00000 2.84705 R25 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 R26 2.06343 -0.00000 0.00000 0.00000 0.00000 2.06343 R27 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R28 2.06416 0.00000 0.00000 -0.00000 -0.00000 2.06416 R29 2.58320 0.00000 0.00000 0.00000 0.00000 2.58320 R30 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R31 2.78605 0.00000 0.00000 0.00000 0.00000 2.78605 R32 2.71805 0.00000 0.00000 0.00000 0.00000 2.71805 R33 2.64731 0.00000 0.00000 0.00000 0.00000 2.64731 R34 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R35 2.61895 0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R37 2.64540 0.00000 0.00000 0.00000 0.00000 2.64540 R38 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R39 2.64358 0.00000 0.00000 -0.00000 -0.00000 2.64358 R40 2.62105 0.00000 0.00000 0.00000 0.00000 2.62105 R41 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63477 0.00000 0.00000 0.00000 0.00000 2.63477 R44 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R45 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R46 2.04525 0.00000 0.00000 0.00000 0.00000 2.04525 R47 2.61831 -0.00000 0.00000 -0.00000 -0.00000 2.61831 R48 2.62919 -0.00000 0.00000 0.00000 0.00000 2.62919 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61669 -0.00000 0.00000 -0.00000 -0.00000 2.61669 R51 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 A1 1.56220 0.00000 0.00000 0.00000 0.00000 1.56220 A2 1.87019 -0.00000 0.00000 -0.00000 -0.00000 1.87019 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11010 0.00000 0.00000 0.00000 0.00000 2.11010 A5 2.25696 -0.00000 0.00000 -0.00000 -0.00000 2.25696 A6 1.79034 -0.00000 0.00000 -0.00000 -0.00000 1.79034 A7 1.78701 -0.00000 0.00000 -0.00000 -0.00000 1.78701 A8 1.95473 0.00000 0.00000 0.00000 0.00000 1.95474 A9 2.00678 0.00000 0.00000 0.00000 0.00000 2.00678 A10 2.12408 -0.00000 0.00000 -0.00000 -0.00000 2.12408 A11 2.15231 -0.00000 0.00000 -0.00000 -0.00000 2.15231 A12 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A13 2.14307 0.00000 0.00000 -0.00000 -0.00000 2.14307 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94488 -0.00000 0.00000 -0.00000 -0.00000 1.94488 A16 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A17 1.85871 0.00000 0.00000 0.00000 0.00000 1.85871 A18 1.93203 0.00000 0.00000 0.00000 0.00000 1.93203 A19 1.91832 0.00000 0.00000 -0.00000 -0.00000 1.91832 A20 1.90455 -0.00000 0.00000 0.00000 0.00000 1.90455 A21 1.91323 -0.00000 0.00000 0.00000 0.00000 1.91323 A22 1.93146 -0.00000 0.00000 0.00000 0.00000 1.93146 A23 1.86668 0.00000 0.00000 -0.00000 -0.00000 1.86668 A24 1.92012 0.00000 0.00000 -0.00000 -0.00000 1.92012 A25 1.90626 -0.00000 0.00000 0.00000 0.00000 1.90626 A26 1.92525 -0.00000 0.00000 0.00000 0.00000 1.92525 A27 1.93770 -0.00000 0.00000 0.00000 0.00000 1.93770 A28 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A29 1.88702 0.00000 0.00000 -0.00000 -0.00000 1.88702 A30 1.91087 -0.00000 0.00000 -0.00000 -0.00000 1.91087 A31 1.91011 0.00000 0.00000 -0.00000 -0.00000 1.91011 A32 1.88964 -0.00000 0.00000 -0.00000 -0.00000 1.88964 A33 1.91705 -0.00000 0.00000 -0.00000 -0.00000 1.91705 A34 1.92474 -0.00000 0.00000 0.00000 0.00000 1.92474 A35 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A36 1.90015 0.00000 0.00000 0.00000 0.00000 1.90015 A37 1.89871 -0.00000 0.00000 0.00000 0.00000 1.89871 A38 1.89408 -0.00000 0.00000 -0.00000 -0.00000 1.89408 A39 1.98777 -0.00000 0.00000 -0.00000 -0.00000 1.98777 A40 2.13580 -0.00000 0.00000 -0.00000 -0.00000 2.13580 A41 2.15943 0.00000 0.00000 0.00000 0.00000 2.15944 A42 1.92602 -0.00000 0.00000 0.00000 0.00000 1.92602 A43 2.11004 0.00000 0.00000 -0.00000 -0.00000 2.11003 A44 2.24687 0.00000 0.00000 0.00000 0.00000 2.24687 A45 1.99397 0.00000 0.00000 -0.00000 -0.00000 1.99397 A46 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A47 2.20435 -0.00000 0.00000 0.00000 0.00000 2.20435 A48 2.11087 0.00000 0.00000 -0.00000 -0.00000 2.11087 A49 2.09072 -0.00000 0.00000 0.00000 0.00000 2.09072 A50 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08159 A51 2.10532 -0.00000 0.00000 0.00000 0.00000 2.10532 A52 2.09789 -0.00000 0.00000 0.00000 0.00000 2.09789 A53 2.07982 0.00000 0.00000 -0.00000 -0.00000 2.07982 A54 2.08665 0.00000 0.00000 0.00000 0.00000 2.08665 A55 2.10323 0.00000 0.00000 0.00000 0.00000 2.10323 A56 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A57 2.09026 -0.00000 0.00000 -0.00000 -0.00000 2.09026 A58 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 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0.00000 2.12366 A78 2.07872 0.00000 0.00000 0.00000 0.00000 2.07872 A79 2.12408 -0.00000 0.00000 -0.00000 -0.00000 2.12408 A80 2.08038 -0.00000 0.00000 -0.00000 -0.00000 2.08038 A81 2.07886 0.00000 0.00000 0.00000 0.00000 2.07886 A82 2.05521 -0.00000 0.00000 -0.00000 -0.00000 2.05521 A83 2.14905 0.00000 0.00000 -0.00000 -0.00000 2.14905 A84 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 A85 3.14239 -0.00000 0.00000 0.00000 0.00000 3.14239 D1 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D2 3.12118 -0.00000 0.00000 -0.00001 -0.00001 3.12117 D3 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D4 -3.11190 0.00000 0.00000 -0.00000 -0.00000 -3.11191 D5 1.22209 0.00000 0.00000 -0.00001 -0.00001 1.22208 D6 -0.89883 -0.00000 0.00000 -0.00001 -0.00001 -0.89884 D7 -2.99642 0.00000 0.00000 -0.00001 -0.00001 -2.99643 D8 0.00661 0.00000 0.00000 -0.00000 -0.00000 0.00661 D9 3.08373 -0.00000 0.00000 0.00000 0.00000 3.08373 D10 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D11 3.14142 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-0.00021 D121 3.13044 0.00000 0.00000 0.00000 0.00000 3.13044 D122 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D123 -0.01003 0.00000 0.00000 0.00000 0.00000 -0.01003 D124 -3.13907 0.00000 0.00000 0.00000 0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.342546D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963069 7.943614 6.660930 2 9 0 -2.017619 10.800397 2.891140 3 9 0 2.343912 9.541010 -0.062684 4 8 0 1.107460 8.410658 4.434436 5 7 0 1.136168 11.165362 5.059629 6 7 0 2.178868 10.894570 5.869985 7 7 0 2.712440 12.542358 4.419267 8 7 0 -0.481844 7.355708 6.489848 9 7 0 3.710811 4.230069 12.044759 10 6 0 3.096951 11.744495 5.450729 11 6 0 1.473366 12.143673 4.199506 12 6 0 -0.086384 10.390972 5.135929 13 6 0 -0.045358 9.171865 4.179309 14 6 0 -1.329334 8.305126 4.363568 15 6 0 -1.300568 7.076335 3.444779 16 6 0 -1.461624 7.858343 5.796297 17 6 0 -2.194858 7.254233 8.033327 18 6 0 -0.875566 7.013295 7.768700 19 6 0 2.937373 4.703016 11.324610 20 6 0 0.107869 6.426485 8.697200 21 6 0 -0.142421 6.376744 10.074656 22 6 0 0.779865 5.809631 10.939789 23 6 0 1.975710 5.289865 10.430406 24 6 0 2.242107 5.342189 9.058079 25 6 0 1.310315 5.908378 8.200779 26 6 0 0.057524 9.665800 2.741239 27 6 0 1.171722 9.358317 1.961511 28 6 0 1.260259 9.850190 0.668259 29 6 0 0.278753 10.647976 0.102636 30 6 0 -0.837664 10.960986 0.871643 31 6 0 -0.925916 10.468062 2.162619 32 1 0 4.074901 11.795140 5.907729 33 1 0 0.791977 12.527157 3.452280 34 1 0 0.984165 7.984355 5.301524 35 1 0 -2.195673 8.924098 4.116283 36 1 0 -2.751515 7.048817 8.935523 37 1 0 -1.056131 6.799135 10.478814 38 1 0 0.585201 5.774195 12.005610 39 1 0 3.171194 4.938549 8.671780 40 1 0 1.505912 5.946689 7.135456 41 1 0 1.964075 8.743446 2.368303 42 1 0 0.391090 11.011748 -0.911543 43 1 0 -1.638637 11.581024 0.486660 44 1 0 -0.933299 11.037687 4.900454 45 1 0 -0.173292 10.049976 6.169145 46 1 0 -0.411245 6.478196 3.653641 47 1 0 -2.187182 6.460191 3.608854 48 1 0 -1.280154 7.382881 2.396570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823526 0.000000 3 F 8.713363 5.416095 0.000000 4 O 4.663111 4.225959 4.799021 0.000000 5 N 5.454133 3.844725 5.507745 2.824904 0.000000 6 N 5.981074 5.147124 6.087358 3.062439 1.348047 7 N 7.641001 5.267168 5.406643 4.432508 2.188793 8 N 2.555656 5.212982 7.462983 2.804197 4.379150 9 N 9.344341 12.640129 13.291527 9.064865 10.174435 10 C 7.255007 5.796692 5.984993 4.013152 2.081592 11 C 6.586430 3.962725 5.069317 3.758255 1.345588 12 C 4.073145 2.989377 5.801237 2.416401 1.449184 13 C 4.022447 2.863793 4.882559 1.404818 2.478910 14 C 2.842121 2.977945 5.883184 2.440107 3.839812 15 C 3.722863 3.832664 5.626647 2.925481 5.026486 16 C 1.734704 4.171900 7.186177 2.959714 4.269376 17 C 1.717227 6.248902 9.559036 5.019425 5.935953 18 C 2.539747 6.279890 8.836569 4.123388 5.350309 19 C 8.189420 11.526205 12.386640 8.035526 9.179120 20 C 3.984813 7.573581 9.562202 4.807003 6.061871 21 C 4.697304 8.642220 10.906883 6.124629 7.050968 22 C 6.072238 9.874939 11.722792 7.013721 7.961602 23 C 6.755951 10.156434 11.327521 6.815046 8.004470 24 C 6.293456 9.271916 10.041354 5.664009 7.149829 25 C 4.977462 7.949796 9.085657 4.526355 6.126421 26 C 5.239645 2.369810 3.620101 2.354710 2.964302 27 C 6.417353 3.621561 2.346225 2.649066 3.586783 28 C 7.575199 4.072908 1.343195 4.034810 4.585761 29 C 7.799628 3.615565 2.348954 4.945386 5.057135 30 C 6.865692 2.344451 3.607177 4.793868 4.634329 31 C 5.545957 1.353885 4.062410 3.678136 3.623684 32 H 8.058200 6.870816 6.612357 4.736139 3.122826 33 H 6.738299 3.345207 4.866267 4.243786 2.134601 34 H 4.174961 4.769774 5.748636 0.974052 3.193811 35 H 2.832927 2.247927 6.200982 3.357905 4.124842 36 H 2.453404 7.151750 10.636829 6.083262 6.861675 37 H 4.418426 8.631765 11.410581 6.619112 7.296417 38 H 6.772164 10.728976 12.764235 8.034075 8.809932 39 H 7.120612 9.731435 9.907468 5.854026 7.480787 40 H 4.917792 7.347651 8.089167 3.677692 5.628528 41 H 6.583550 4.512016 2.586519 2.261293 3.714073 42 H 8.832111 4.506323 2.587884 5.988184 6.019438 43 H 7.287419 2.556273 4.508229 5.759965 5.365105 44 H 4.097868 2.295517 6.132936 3.359039 2.079503 45 H 3.530081 3.835360 6.740256 2.708671 2.046900 46 H 4.207498 4.673678 5.548224 2.578860 5.132331 47 H 3.481050 4.402414 6.595638 3.916704 5.940373 48 H 4.618591 3.530986 4.882550 3.303017 5.218970 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470701 6.433669 0.000000 9 N 9.213591 11.324267 7.629221 0.000000 10 C 1.319479 1.359539 5.757516 10.016220 0.000000 11 C 2.201929 1.320056 5.656247 11.365707 2.088283 12 C 2.433889 3.602149 3.346986 10.005366 3.473433 13 C 3.282267 4.361565 2.971117 10.019754 4.255471 14 C 4.613241 5.856038 2.478043 10.050365 5.709919 15 C 5.706752 6.850640 3.165565 10.352527 6.719652 16 C 4.741021 6.423318 1.301393 8.886041 6.000183 17 C 6.087822 8.068907 2.308038 7.753327 7.405100 18 C 5.291406 7.393445 1.381205 6.860458 6.598343 19 C 8.286350 10.449384 6.488663 1.157800 9.171171 20 C 5.678553 7.904960 2.466499 5.386241 6.910529 21 C 6.593815 8.840161 3.731545 4.830829 7.790185 22 C 7.315513 9.569831 4.876909 3.508050 8.409594 23 C 7.228515 9.448556 5.082841 2.596128 8.229010 24 C 6.402880 8.578008 4.250879 3.509154 7.398193 25 C 5.572171 7.763728 2.869474 4.832731 6.694408 26 C 3.974798 4.258983 4.436159 11.377572 4.571697 27 C 4.318632 4.307260 5.220207 11.593869 4.644889 28 C 5.384470 4.840109 6.568734 12.923456 5.462037 29 C 6.077298 5.305168 7.225926 13.985094 6.143833 30 C 5.838433 5.262092 6.684973 13.814210 6.087948 31 C 4.854498 4.757394 5.348725 12.572530 5.350178 32 H 2.099379 2.151779 6.388376 9.748128 1.080648 33 H 3.230186 2.150226 6.131340 12.296014 3.149486 34 H 3.196844 4.953857 1.989094 8.185383 4.315644 35 H 5.108310 6.105176 3.321275 10.944459 6.143879 36 H 6.963908 8.968298 3.350659 7.705475 8.270292 37 H 6.962695 9.159959 4.068345 5.637022 8.184517 38 H 8.148859 10.386808 5.836386 3.486445 9.215196 39 H 6.656497 8.724232 4.893687 3.488570 7.530045 40 H 5.151293 7.234379 2.520579 5.648860 6.243738 41 H 4.115245 4.381578 4.989537 10.819218 4.448713 42 H 7.014200 6.012401 8.301159 14.995916 6.952489 43 H 6.635115 5.943183 7.431671 14.705196 6.862543 44 H 3.262830 3.973285 4.035710 10.906535 4.128595 45 H 2.517041 4.195413 2.730776 9.136762 3.752599 46 H 5.578999 6.864230 2.969694 9.615419 6.578060 47 H 6.621089 7.852122 3.465581 10.532059 7.696650 48 H 6.030041 6.830249 4.170487 11.310946 6.892793 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337450 1.550170 0.000000 14 C 4.755680 2.547984 1.560059 0.000000 15 C 5.825997 3.914211 2.550752 1.534577 0.000000 16 C 5.433964 2.956616 2.519087 1.506595 2.483368 17 C 7.215308 4.762322 4.811561 3.914158 4.678266 18 C 6.676632 4.354652 4.269941 3.670103 4.345215 19 C 10.405470 8.932845 8.939945 8.923905 9.256593 20 C 7.401356 5.332686 5.288849 4.937125 5.476671 21 C 8.389614 6.364604 6.525124 6.143610 6.766535 22 C 9.275368 7.444721 7.595374 7.343221 7.880858 23 C 9.276375 7.635771 7.630914 7.538012 7.919877 24 C 8.393860 6.804068 6.610697 6.600955 6.860535 25 C 7.410511 5.606935 5.353543 5.237970 5.549808 26 C 3.204841 2.506217 1.524008 2.531158 3.007443 27 C 3.585781 3.567372 2.536667 3.624138 3.676921 28 C 4.216063 4.697443 3.806866 4.769541 4.686274 29 C 4.522008 5.053060 4.347782 5.121566 5.140116 30 C 4.220697 4.367319 3.843092 4.414621 4.682502 31 C 3.565549 3.090523 2.553928 3.112109 3.645287 32 H 3.131690 4.459109 5.181268 6.615919 7.564979 33 H 1.081526 2.858230 3.533792 4.812064 5.838687 34 H 4.330553 2.639186 1.931182 2.516929 3.080910 35 H 4.882053 2.764145 2.165460 1.093078 2.160176 36 H 8.138614 5.719252 5.869599 4.950119 5.679285 37 H 8.625089 6.510617 6.807003 6.303878 7.043738 38 H 10.114067 8.304105 8.555276 8.274772 8.862252 39 H 8.648565 7.269317 6.960565 7.081615 7.203355 40 H 6.857367 5.126907 4.641876 4.613481 4.772162 41 H 3.893025 3.818177 2.738815 3.875533 3.820466 42 H 5.345597 6.097972 5.430694 6.173530 6.109560 43 H 4.877127 5.043949 4.688096 5.085037 5.399721 44 H 2.739813 1.091309 2.188557 2.812824 4.236293 45 H 3.312783 1.091497 2.178736 2.764244 4.187536 46 H 5.995612 4.196729 2.768764 2.164383 1.091919 47 H 6.786048 4.711300 3.502286 2.170087 1.092080 48 H 5.787710 4.240022 2.811288 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430408 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737538 6.609164 5.702665 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715908 3.024816 2.502026 3.721408 1.400895 22 C 5.973023 4.402656 3.774264 2.455102 2.421012 23 C 6.315639 5.195995 4.264348 1.438328 2.790115 24 C 5.539663 4.938895 3.764967 2.455423 2.420930 25 C 4.155423 3.758404 2.487089 3.722705 1.400266 26 C 3.861100 6.236591 5.760365 10.324582 6.780056 27 C 4.887742 7.254515 6.588928 10.604573 7.422730 28 C 6.137823 8.539382 7.938891 11.952570 8.804183 29 C 6.574857 8.973967 8.562236 12.974725 9.576884 30 C 5.853883 8.177512 7.947018 12.754513 9.093683 31 C 4.505690 6.812057 6.585294 11.493600 7.752664 32 H 6.794401 8.027943 7.129963 8.996376 7.234704 33 H 5.689548 7.596769 7.198254 11.304578 8.074366 34 H 2.498512 4.254646 3.238598 7.131604 3.837378 35 H 2.120639 4.258131 4.328279 9.804370 5.703435 36 H 3.489110 1.079825 2.209507 6.601058 2.936013 37 H 4.817916 2.735731 2.724553 4.588808 2.160536 38 H 6.862122 5.069346 4.649797 2.672808 3.405717 39 H 6.185192 5.879160 4.636420 2.673509 3.405666 40 H 3.775452 4.026356 2.685160 4.598348 2.150296 41 H 4.926456 7.183800 6.342025 9.873592 6.990618 42 H 7.640133 10.040754 9.640470 14.000254 10.650483 43 H 6.487059 8.716804 8.629863 13.627473 9.850508 44 H 3.345128 5.071582 4.942256 9.817328 6.063207 45 H 2.569449 3.921490 3.503312 8.052642 4.427166 46 H 2.756643 4.792197 4.175600 8.556183 5.070467 47 H 2.695584 4.495166 4.396655 9.427705 5.582083 48 H 3.437607 5.711940 5.400006 10.231281 6.522211 21 22 23 24 25 21 C 0.000000 22 C 1.385887 0.000000 23 C 2.407144 1.399884 0.000000 24 C 2.791004 2.428474 1.398923 0.000000 25 C 2.416862 2.791649 2.407601 1.387000 0.000000 26 C 8.039706 9.088896 9.052708 7.960432 6.744944 27 C 8.742990 9.662102 9.429787 8.224128 7.130902 28 C 10.124853 11.048132 10.798515 9.574715 8.501720 29 C 10.856426 11.878745 11.758054 10.592737 9.439694 30 C 10.305052 11.424554 11.465018 10.395845 9.157450 31 C 8.941649 10.082133 10.177891 9.157419 7.889920 32 H 8.031693 8.485588 8.196328 7.411100 6.896011 33 H 9.086063 10.059229 10.122937 9.227764 8.162423 34 H 5.161046 6.046586 5.877828 4.761845 3.580745 35 H 6.797578 8.069323 8.395012 7.546211 6.170059 36 H 2.925180 4.245387 5.260726 5.278622 4.282396 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408798 3.875633 39 H 3.875114 3.408974 2.155311 1.084138 2.150646 40 H 3.397182 3.875420 3.392465 2.145665 1.083807 41 H 8.332256 9.136740 8.770682 7.509924 6.517883 42 H 11.935848 12.948639 12.801983 11.617381 10.484454 43 H 11.011488 12.183023 12.309357 11.289484 10.019125 44 H 7.008726 8.169520 8.490003 7.733546 6.498904 45 H 5.361586 6.453533 6.740565 6.028545 4.845767 46 H 6.427441 7.413075 7.282460 6.126887 4.895399 47 H 6.781932 7.935314 8.076689 7.110737 5.798513 48 H 7.826861 8.927788 8.917616 7.806820 6.524840 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791772 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540763 5.471672 6.257562 7.030350 7.084580 33 H 3.038481 3.522520 3.890529 3.874898 3.430497 34 H 3.200152 3.616440 5.002470 5.883954 5.639436 35 H 2.741854 4.021311 4.968901 5.020348 4.064578 36 H 7.287555 8.328411 9.606752 10.007815 9.164827 37 H 8.326348 9.168272 10.531932 11.147222 10.472177 38 H 10.062385 10.680537 12.066688 12.865785 12.364973 39 H 8.198363 8.280094 9.582914 10.695513 10.638742 40 H 5.936224 6.206497 7.557930 8.548016 8.358881 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874755 3.381178 2.166664 1.083613 44 H 2.743358 3.986074 4.912568 4.963870 4.030676 45 H 3.457080 4.471201 5.688122 6.112649 5.416166 46 H 3.348588 3.696510 4.803829 5.520217 5.293085 47 H 4.008415 4.732347 5.658979 5.992657 5.437893 48 H 2.668314 3.178572 3.940605 4.284060 3.914592 31 32 33 34 35 31 C 0.000000 32 H 6.387108 0.000000 33 H 2.975610 4.164453 0.000000 34 H 4.435080 4.943907 4.908532 0.000000 35 H 2.795159 7.125465 4.727471 3.521261 0.000000 36 H 7.803607 8.848450 8.522588 5.294949 5.201030 37 H 9.090495 8.496021 9.251915 5.689630 6.804104 38 H 11.009103 9.252780 10.899757 7.070272 8.938491 39 H 9.472645 7.447785 9.512667 5.041692 8.089525 40 H 7.147428 6.504721 7.574830 2.790630 5.628686 41 H 3.371744 5.127958 4.106737 3.184373 4.515703 42 H 3.388299 7.790163 4.636823 6.936790 6.027326 43 H 2.134360 7.878981 3.949424 6.557288 4.532517 44 H 2.796474 5.164340 2.700428 3.627721 2.583750 45 H 4.097986 4.600117 3.801253 2.521758 3.093843 46 H 4.290346 7.312750 6.170755 2.632718 3.062786 47 H 4.443582 8.541673 6.760768 3.904567 2.515630 48 H 3.114251 7.776430 5.645513 3.731979 2.484137 36 37 38 39 40 36 H 0.000000 37 H 2.306169 0.000000 38 H 4.709964 2.464868 0.000000 39 H 6.292954 4.959580 4.301173 0.000000 40 H 4.751906 4.297531 4.959421 2.479879 0.000000 41 H 8.260566 8.870310 10.178184 7.461113 5.545946 42 H 11.070028 12.230323 13.939960 11.681302 9.573498 43 H 9.652082 11.092742 13.090108 11.586766 9.265010 44 H 5.958084 7.007033 8.971813 8.262520 6.071511 45 H 4.827737 5.469975 7.274747 6.601171 4.537670 46 H 5.805235 6.863081 8.440611 6.355006 4.010116 47 H 5.388725 6.970690 8.869171 7.527337 5.132207 48 H 6.710768 8.106394 9.919731 8.072640 5.681713 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479968 5.961040 4.502699 0.000000 45 H 4.552116 7.167962 6.064815 1.778415 0.000000 46 H 3.524997 6.483652 6.129854 4.755632 4.375157 47 H 4.897465 6.913621 6.022618 4.918731 4.847411 48 H 3.518090 5.187036 4.626086 4.443798 4.750880 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775862 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361361 0.0722607 0.0650451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9197224347 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000003 -0.000014 0.000016 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1278 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 2787 2668. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000118 -0.000003443 -0.000001646 2 9 -0.000000982 -0.000001443 -0.000000299 3 9 0.000001437 0.000003405 0.000001054 4 8 0.000000571 0.000000813 0.000000510 5 7 -0.000002394 0.000001118 0.000001051 6 7 -0.000002290 0.000001619 0.000001522 7 7 -0.000003333 0.000002718 0.000002328 8 7 0.000000822 -0.000001199 -0.000000638 9 7 0.000001303 0.000001179 0.000000176 10 6 -0.000002778 0.000002338 0.000001928 11 6 -0.000002820 0.000001135 0.000001383 12 6 -0.000001567 -0.000000476 0.000000279 13 6 -0.000000126 0.000000332 0.000000016 14 6 0.000000609 -0.000001323 -0.000000779 15 6 0.000002264 -0.000000933 -0.000001047 16 6 0.000000149 -0.000001454 -0.000000949 17 6 0.000000120 -0.000002940 -0.000001421 18 6 0.000000473 -0.000001830 -0.000000925 19 6 0.000001028 0.000000710 0.000000022 20 6 0.000000579 -0.000001184 -0.000000585 21 6 0.000000060 -0.000001689 -0.000000989 22 6 0.000000270 -0.000001192 -0.000000538 23 6 0.000000821 0.000000136 -0.000000218 24 6 0.000001451 0.000000725 -0.000000279 25 6 0.000001208 0.000000074 -0.000000317 26 6 0.000000059 0.000000545 0.000000161 27 6 0.000000701 0.000001803 0.000000537 28 6 0.000000641 0.000002227 0.000000986 29 6 0.000000272 0.000001498 0.000000536 30 6 -0.000000326 0.000000257 0.000000137 31 6 -0.000000447 -0.000000293 0.000000196 32 1 -0.000003184 0.000003327 0.000002501 33 1 -0.000002813 0.000001009 0.000001385 34 1 0.000000666 0.000000651 0.000000071 35 1 0.000000132 -0.000002013 -0.000000932 36 1 -0.000000021 -0.000003865 -0.000001691 37 1 -0.000000480 -0.000002693 -0.000001077 38 1 -0.000000164 -0.000001642 -0.000000691 39 1 0.000001974 0.000001662 0.000000158 40 1 0.000001643 0.000000602 -0.000000257 41 1 0.000001057 0.000002407 0.000000714 42 1 0.000000344 0.000001886 0.000000734 43 1 -0.000000771 -0.000000375 0.000000058 44 1 -0.000002092 -0.000001002 0.000000139 45 1 -0.000001749 -0.000000650 0.000000242 46 1 0.000002584 -0.000000173 -0.000000929 47 1 0.000002648 -0.000001766 -0.000001632 48 1 0.000002333 -0.000000596 -0.000000984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003865 RMS 0.000001445 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 0.000000062 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= -4.27D-11 DEPred=-2.34D-11 R= 1.82D+00 Trust test= 1.82D+00 RLast= 8.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00204 0.00307 0.00342 0.00554 0.00700 Eigenvalues --- 0.00862 0.01022 0.01317 0.01495 0.01648 Eigenvalues --- 0.01750 0.01832 0.01930 0.02101 0.02112 Eigenvalues --- 0.02153 0.02162 0.02195 0.02200 0.02205 Eigenvalues --- 0.02212 0.02220 0.02227 0.02234 0.02243 Eigenvalues --- 0.02268 0.02276 0.02287 0.02338 0.02474 Eigenvalues --- 0.02491 0.02807 0.03203 0.03739 0.04586 Eigenvalues --- 0.04886 0.05168 0.05396 0.05508 0.05599 Eigenvalues --- 0.05668 0.06044 0.06678 0.06824 0.07035 Eigenvalues --- 0.07976 0.08247 0.08717 0.09532 0.12767 Eigenvalues --- 0.15027 0.15688 0.15949 0.15984 0.15987 Eigenvalues --- 0.16002 0.16005 0.16005 0.16012 0.16014 Eigenvalues --- 0.16048 0.16089 0.16276 0.17225 0.17754 Eigenvalues --- 0.18969 0.20197 0.21973 0.22034 0.22218 Eigenvalues --- 0.22971 0.22995 0.23458 0.23813 0.24209 Eigenvalues --- 0.24499 0.24660 0.24961 0.24975 0.25001 Eigenvalues --- 0.25176 0.25733 0.25913 0.26423 0.28041 Eigenvalues --- 0.29380 0.29564 0.30240 0.31245 0.31700 Eigenvalues --- 0.33340 0.34317 0.34531 0.34644 0.34686 Eigenvalues --- 0.34770 0.35022 0.35045 0.35456 0.35492 Eigenvalues --- 0.35517 0.35549 0.35571 0.35601 0.35704 Eigenvalues --- 0.35759 0.35879 0.36119 0.36500 0.38192 Eigenvalues --- 0.38528 0.39954 0.40565 0.42587 0.42705 Eigenvalues --- 0.43315 0.44137 0.45838 0.46290 0.46714 Eigenvalues --- 0.46977 0.47136 0.47388 0.47807 0.47862 Eigenvalues --- 0.48120 0.49497 0.50525 0.52619 0.52842 Eigenvalues --- 0.53515 0.54115 0.54491 0.56867 0.60117 Eigenvalues --- 0.65158 0.68757 1.31058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-6.02995916D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04242954D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002456 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27812 -0.00000 0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 0.00000 0.00000 0.00000 0.00000 3.24509 R3 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 0.00000 0.00000 0.00000 0.00000 2.65472 R6 1.84069 -0.00000 0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 0.00000 0.00000 0.00000 0.00000 2.54744 R8 2.54279 -0.00000 0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 0.00000 0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R12 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 0.00000 0.00000 0.00000 0.00000 2.45928 R14 2.61010 -0.00000 0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R17 2.04379 -0.00000 0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 -0.00000 0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.94808 0.00000 0.00000 0.00000 0.00000 2.94809 R22 2.87996 -0.00000 0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 -0.00000 0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 -0.00000 0.00000 -0.00000 -0.00000 2.84705 R25 2.06562 0.00000 0.00000 -0.00000 -0.00000 2.06562 R26 2.06343 -0.00000 0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R28 2.06416 -0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58320 -0.00000 0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 -0.00000 0.00000 -0.00000 -0.00000 2.78605 R32 2.71805 0.00000 0.00000 0.00000 0.00000 2.71805 R33 2.64731 -0.00000 0.00000 -0.00000 -0.00000 2.64731 R34 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R35 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04983 -0.00000 0.00000 0.00000 0.00000 2.04983 R37 2.64540 -0.00000 0.00000 -0.00000 -0.00000 2.64540 R38 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 R39 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R40 2.62105 -0.00000 0.00000 -0.00000 -0.00000 2.62105 R41 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63477 -0.00000 0.00000 -0.00000 -0.00000 2.63477 R44 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R45 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R46 2.04525 -0.00000 0.00000 -0.00000 -0.00000 2.04525 R47 2.61831 0.00000 0.00000 0.00000 0.00000 2.61831 R48 2.62919 0.00000 0.00000 -0.00000 -0.00000 2.62919 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61669 0.00000 0.00000 0.00000 0.00000 2.61670 R51 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 A1 1.56220 -0.00000 0.00000 -0.00000 -0.00000 1.56220 A2 1.87019 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.576377D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963058 7.943640 6.660935 2 9 0 -2.017626 10.800383 2.891133 3 9 0 2.343920 9.541023 -0.062680 4 8 0 1.107465 8.410671 4.434442 5 7 0 1.136153 11.165372 5.059633 6 7 0 2.178851 10.894581 5.869993 7 7 0 2.712426 12.542371 4.419278 8 7 0 -0.481841 7.355701 6.489844 9 7 0 3.710803 4.230037 12.044747 10 6 0 3.096934 11.744507 5.450740 11 6 0 1.473354 12.143683 4.199511 12 6 0 -0.086395 10.390977 5.135926 13 6 0 -0.045357 9.171869 4.179308 14 6 0 -1.329327 8.305118 4.363565 15 6 0 -1.300544 7.076323 3.444783 16 6 0 -1.461619 7.858345 5.796296 17 6 0 -2.194848 7.254261 8.033334 18 6 0 -0.875561 7.013303 7.768701 19 6 0 2.937366 4.702991 11.324601 20 6 0 0.107871 6.426486 8.697199 21 6 0 -0.142402 6.376776 10.074659 22 6 0 0.779881 5.809654 10.939790 23 6 0 1.975706 5.289849 10.430400 24 6 0 2.242086 5.342142 9.058068 25 6 0 1.310297 5.908340 8.200771 26 6 0 0.057526 9.665801 2.741239 27 6 0 1.171728 9.358325 1.961513 28 6 0 1.260263 9.850196 0.668261 29 6 0 0.278752 10.647974 0.102634 30 6 0 -0.837669 10.960977 0.871637 31 6 0 -0.925920 10.468055 2.162614 32 1 0 4.074883 11.795154 5.907745 33 1 0 0.791967 12.527167 3.452283 34 1 0 0.984171 7.984364 5.301528 35 1 0 -2.195671 8.924081 4.116272 36 1 0 -2.751502 7.048857 8.935535 37 1 0 -1.056097 6.799197 10.478821 38 1 0 0.585229 5.774242 12.005614 39 1 0 3.171158 4.938472 8.671765 40 1 0 1.505880 5.946627 7.135445 41 1 0 1.964085 8.743462 2.368308 42 1 0 0.391088 11.011745 -0.911546 43 1 0 -1.638646 11.581008 0.486652 44 1 0 -0.933312 11.037687 4.900443 45 1 0 -0.173310 10.049983 6.169142 46 1 0 -0.411221 6.478190 3.653657 47 1 0 -2.187157 6.460176 3.608853 48 1 0 -1.280121 7.382864 2.396573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823508 0.000000 3 F 8.713360 5.416095 0.000000 4 O 4.663105 4.225958 4.799023 0.000000 5 N 5.454105 3.844728 5.507749 2.824901 0.000000 6 N 5.981043 5.147126 6.087362 3.062431 1.348047 7 N 7.640973 5.267176 5.406647 4.432502 2.188793 8 N 2.555657 5.212983 7.462984 2.804199 4.379156 9 N 9.344340 12.640134 13.291528 9.064866 10.174454 10 C 7.254976 5.796696 5.984996 4.013143 2.081592 11 C 6.586404 3.962733 5.069320 3.758251 1.345587 12 C 4.073119 2.989375 5.801237 2.416401 1.449184 13 C 4.022437 2.863791 4.882559 1.404818 2.478910 14 C 2.842121 2.977945 5.883183 2.440107 3.839812 15 C 3.722878 3.832669 5.626648 2.925477 5.026486 16 C 1.734703 4.171894 7.186176 2.959713 4.269370 17 C 1.717227 6.248889 9.559034 5.019420 5.935929 18 C 2.539747 6.279885 8.836569 4.123386 5.350301 19 C 8.189420 11.526210 12.386642 8.035528 9.179137 20 C 3.984813 7.573580 9.562203 4.807003 6.061872 21 C 4.697305 8.642211 10.906874 6.124618 7.050947 22 C 6.072239 9.874933 11.722785 7.013712 7.961589 23 C 6.755950 10.156437 11.327523 6.815048 8.004483 24 C 6.293454 9.271927 10.041365 5.664023 7.149866 25 C 4.977460 7.949806 9.085669 4.526371 6.126456 26 C 5.239636 2.369810 3.620100 2.354711 2.964305 27 C 6.417348 3.621561 2.346225 2.649067 3.586785 28 C 7.575193 4.072907 1.343195 4.034811 4.585765 29 C 7.799620 3.615565 2.348954 4.945387 5.057141 30 C 6.865680 2.344451 3.607177 4.793869 4.634335 31 C 5.545944 1.353885 4.062410 3.678136 3.623688 32 H 8.058168 6.870821 6.612361 4.736129 3.122827 33 H 6.738277 3.345218 4.866270 4.243786 2.134601 34 H 4.174957 4.769774 5.748637 0.974052 3.193810 35 H 2.832924 2.247926 6.200979 3.357906 4.124848 36 H 2.453405 7.151735 10.636827 6.083256 6.861645 37 H 4.418428 8.631746 11.410564 6.619091 7.296372 38 H 6.772165 10.728966 12.764221 8.034061 8.809907 39 H 7.120609 9.731453 9.907488 5.854050 7.480844 40 H 4.917787 7.347668 8.089190 3.677725 5.628587 41 H 6.583548 4.512016 2.586519 2.261296 3.714075 42 H 8.832103 4.506323 2.587885 5.988186 6.019444 43 H 7.287406 2.556273 4.508229 5.759966 5.365111 44 H 4.097844 2.295512 6.132931 3.359039 2.079503 45 H 3.530047 3.835354 6.740259 2.708674 2.046900 46 H 4.207510 4.673685 5.548235 2.578860 5.132331 47 H 3.481077 4.402415 6.595637 3.916703 5.940373 48 H 4.618607 3.530997 4.882545 3.303009 5.218970 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470702 6.433672 0.000000 9 N 9.213610 11.324285 7.629219 0.000000 10 C 1.319479 1.359539 5.757516 10.016238 0.000000 11 C 2.201929 1.320056 5.656252 11.365724 2.088284 12 C 2.433889 3.602149 3.346994 10.005383 3.473434 13 C 3.282264 4.361564 2.971121 10.019758 4.255468 14 C 4.613237 5.856038 2.478041 10.050361 5.709916 15 C 5.706744 6.850639 3.165553 10.352503 6.719645 16 C 4.741011 6.423311 1.301393 8.886040 6.000173 17 C 6.087792 8.068881 2.308038 7.753327 7.405070 18 C 5.291393 7.393434 1.381205 6.860457 6.598329 19 C 8.286367 10.449400 6.488661 1.157800 9.171186 20 C 5.678550 7.904958 2.466499 5.386240 6.910524 21 C 6.593785 8.840133 3.731543 4.830830 7.790152 22 C 7.315494 9.569811 4.876907 3.508051 8.409571 23 C 7.228527 9.448566 5.082840 2.596128 8.229020 24 C 6.402921 8.578047 4.250879 3.509153 7.398234 25 C 5.572209 7.763764 2.869475 4.832730 6.694445 26 C 3.974799 4.258986 4.436161 11.377576 4.571698 27 C 4.318633 4.307262 5.220209 11.593871 4.644889 28 C 5.384474 4.840115 6.568734 12.923458 5.462040 29 C 6.077304 5.305179 7.225927 13.985097 6.143840 30 C 5.838438 5.262104 6.684974 13.814214 6.087956 31 C 4.854501 4.757402 5.348726 12.572534 5.350183 32 H 2.099379 2.151779 6.388373 9.748146 1.080648 33 H 3.230186 2.150226 6.131347 12.296032 3.149486 34 H 3.196838 4.953852 1.989096 8.185383 4.315635 35 H 5.108312 6.105182 3.321276 10.944460 6.143881 36 H 6.963873 8.968265 3.350659 7.705474 8.270256 37 H 6.962640 9.159906 4.068342 5.637024 8.184458 38 H 8.148825 10.386772 5.836383 3.486447 9.215156 39 H 6.656563 8.724297 4.893688 3.488568 7.530115 40 H 5.151360 7.234442 2.520581 5.648859 6.243805 41 H 4.115245 4.381576 4.989539 10.819219 4.448709 42 H 7.014207 6.012413 8.301159 14.995919 6.952498 43 H 6.635121 5.943197 7.431671 14.705201 6.862552 44 H 3.262831 3.973286 4.035721 10.906557 4.128597 45 H 2.517042 4.195413 2.730787 9.136785 3.752601 46 H 5.578990 6.864229 2.969675 9.615387 6.578052 47 H 6.621083 7.852121 3.465571 10.532035 7.696644 48 H 6.030033 6.830248 4.170475 11.310920 6.892785 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337450 1.550170 0.000000 14 C 4.755683 2.547985 1.560059 0.000000 15 C 5.825999 3.914211 2.550752 1.534577 0.000000 16 C 5.433959 2.956612 2.519085 1.506594 2.483368 17 C 7.215285 4.762303 4.811553 3.914158 4.678273 18 C 6.676624 4.354649 4.269939 3.670101 4.345210 19 C 10.405486 8.932861 8.939950 8.923902 9.256572 20 C 7.401357 5.332691 5.288850 4.937123 5.476659 21 C 8.389592 6.364592 6.525115 6.143606 6.766529 22 C 9.275354 7.444716 7.595368 7.343217 7.880847 23 C 9.276388 7.635785 7.630918 7.538009 7.919857 24 C 8.393896 6.804099 6.610711 6.600953 6.860509 25 C 7.410545 5.606966 5.353558 5.237969 5.549784 26 C 3.204844 2.506216 1.524008 2.531158 3.007445 27 C 3.585782 3.567372 2.536667 3.624138 3.676922 28 C 4.216067 4.697442 3.806866 4.769541 4.686276 29 C 4.522015 5.053059 4.347782 5.121564 5.140120 30 C 4.220707 4.367318 3.843092 4.414620 4.682507 31 C 3.565557 3.090522 2.553927 3.112108 3.645291 32 H 3.131690 4.459109 5.181264 6.615914 7.564969 33 H 1.081526 2.858230 3.533794 4.812070 5.838695 34 H 4.330551 2.639189 1.931184 2.516929 3.080903 35 H 4.882060 2.764149 2.165461 1.093078 2.160176 36 H 8.138586 5.719229 5.869590 4.950119 5.679294 37 H 8.625044 6.510586 6.806984 6.303873 7.043738 38 H 10.114039 8.304091 8.555265 8.274767 8.862245 39 H 8.648622 7.269362 6.960588 7.081614 7.203323 40 H 6.857424 5.126955 4.641903 4.613481 4.772129 41 H 3.893023 3.818178 2.738816 3.875533 3.820465 42 H 5.345605 6.097972 5.430693 6.173528 6.109564 43 H 4.877138 5.043947 4.688095 5.085035 5.399726 44 H 2.739813 1.091309 2.188556 2.812827 4.236297 45 H 3.312783 1.091497 2.178737 2.764242 4.187534 46 H 5.995615 4.196729 2.768767 2.164384 1.091919 47 H 6.786050 4.711300 3.502286 2.170087 1.092080 48 H 5.787712 4.240021 2.811286 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737537 6.609163 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715906 3.024818 2.502026 3.721409 1.400894 22 C 5.973021 4.402657 3.774264 2.455102 2.421011 23 C 6.315638 5.195994 4.264347 1.438329 2.790114 24 C 5.539663 4.938893 3.764966 2.455422 2.420930 25 C 4.155423 3.758402 2.487088 3.722705 1.400266 26 C 3.861098 6.236584 5.760362 10.324586 6.780056 27 C 4.887742 7.254511 6.588926 10.604576 7.422731 28 C 6.137822 8.539378 7.938889 11.952572 8.804183 29 C 6.574854 8.973961 8.562234 12.974729 9.576884 30 C 5.853879 8.177504 7.947015 12.754518 9.093683 31 C 4.505686 6.812048 6.585291 11.493604 7.752664 32 H 6.794390 8.027911 7.129947 8.996391 7.234697 33 H 5.689547 7.596750 7.198250 11.304594 8.074369 34 H 2.498512 4.254641 3.238596 7.131605 3.837378 35 H 2.120639 4.258130 4.328279 9.804371 5.703436 36 H 3.489110 1.079825 2.209507 6.601056 2.936011 37 H 4.817913 2.735735 2.724553 4.588809 2.160536 38 H 6.862121 5.069349 4.649797 2.672808 3.405717 39 H 6.185192 5.879157 4.636419 2.673509 3.405666 40 H 3.775452 4.026351 2.685158 4.598349 2.150295 41 H 4.926457 7.183798 6.342025 9.873594 6.990620 42 H 7.640131 10.040748 9.640468 14.000257 10.650483 43 H 6.487055 8.716794 8.629859 13.627477 9.850507 44 H 3.345127 5.071566 4.942257 9.817348 6.063216 45 H 2.569442 3.921465 3.503308 8.052664 4.427174 46 H 2.756641 4.792200 4.175589 8.556153 5.070448 47 H 2.695587 4.495182 4.396655 9.427683 5.582074 48 H 3.437607 5.711947 5.400001 10.231256 6.522198 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428475 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039696 9.088890 9.052710 7.960444 6.744957 27 C 8.742981 9.662095 9.429789 8.224141 7.130915 28 C 10.124843 11.048125 10.798517 9.574727 8.501732 29 C 10.856417 11.878738 11.758057 10.592749 9.439706 30 C 10.305043 11.424548 11.465021 10.395857 9.157461 31 C 8.941640 10.082126 10.177894 9.157430 7.889931 32 H 8.031656 8.485560 8.196337 7.411143 6.896048 33 H 9.086045 10.059219 10.122950 9.227798 8.162455 34 H 5.161036 6.046578 5.877829 4.761857 3.580761 35 H 6.797577 8.069323 8.395013 7.546213 6.170060 36 H 2.925183 4.245389 5.260724 5.278618 4.282391 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332247 9.136732 8.770684 7.509937 6.517897 42 H 11.935839 12.948632 12.801985 11.617392 10.484465 43 H 11.011479 12.183017 12.309360 11.289495 10.019135 44 H 7.008719 8.169521 8.490020 7.733578 6.498935 45 H 5.361574 6.453530 6.740583 6.028582 4.845804 46 H 6.427427 7.413056 7.282432 6.126851 4.895365 47 H 6.781934 7.935309 8.076670 7.110706 5.798485 48 H 7.826853 8.927775 8.917595 7.806793 6.524815 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540763 5.471671 6.257566 7.030358 7.084588 33 H 3.038487 3.522523 3.890534 3.874907 3.430510 34 H 3.200153 3.616441 5.002471 5.883955 5.639437 35 H 2.741853 4.021309 4.968898 5.020345 4.064574 36 H 7.287547 8.328407 9.606747 10.007808 9.164817 37 H 8.326329 9.168254 10.531914 11.147205 10.472159 38 H 10.062373 10.680524 12.066675 12.865773 12.364962 39 H 8.198383 8.280115 9.582934 10.695533 10.638761 40 H 5.936248 6.206522 7.557953 8.548037 8.358900 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166664 1.083613 44 H 2.743355 3.986071 4.912563 4.963864 4.030671 45 H 3.457080 4.471203 5.688123 6.112648 5.416164 46 H 3.348597 3.696520 4.803840 5.520229 5.293097 47 H 4.008415 4.732347 5.658978 5.992657 5.437893 48 H 2.668314 3.178567 3.940602 4.284062 3.914599 31 32 33 34 35 31 C 0.000000 32 H 6.387113 0.000000 33 H 2.975621 4.164453 0.000000 34 H 4.435081 4.943897 4.908534 0.000000 35 H 2.795156 7.125467 4.727482 3.521263 0.000000 36 H 7.803596 8.848411 8.522564 5.294944 5.201030 37 H 9.090477 8.495956 9.251876 5.689612 6.804102 38 H 11.009091 9.252733 10.899734 7.070259 8.938491 39 H 9.472665 7.447860 9.512719 5.041713 8.089527 40 H 7.147448 6.504790 7.574883 2.790664 5.628687 41 H 3.371744 5.127954 4.106737 3.184374 4.515702 42 H 3.388299 7.790173 4.636832 6.936791 6.027322 43 H 2.134360 7.878992 3.949438 6.557289 4.532513 44 H 2.796469 5.164342 2.700427 3.627725 2.583758 45 H 4.097983 4.600119 3.801252 2.521764 3.093844 46 H 4.290355 7.312739 6.170765 2.632710 3.062786 47 H 4.443582 8.541665 6.760775 3.904564 2.515627 48 H 3.114257 7.776419 5.645523 3.731968 2.484139 36 37 38 39 40 36 H 0.000000 37 H 2.306179 0.000000 38 H 4.709968 2.464869 0.000000 39 H 6.292948 4.959580 4.301173 0.000000 40 H 4.751898 4.297531 4.959421 2.479880 0.000000 41 H 8.260564 8.870293 10.178172 7.461135 5.545974 42 H 11.070021 12.230306 13.939948 11.681322 9.573518 43 H 9.652071 11.092724 13.090097 11.586784 9.265028 44 H 5.958065 7.007009 8.971804 8.262564 6.071555 45 H 4.827707 5.469941 7.274734 6.601222 4.537725 46 H 5.805240 6.863074 8.440595 6.354965 4.010073 47 H 5.388745 6.970703 8.869173 7.527297 5.132164 48 H 6.710779 8.106393 9.919721 8.072606 5.681680 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479965 5.961034 4.502693 0.000000 45 H 4.552120 7.167961 6.064811 1.778415 0.000000 46 H 3.525005 6.483664 6.129865 4.755636 4.375154 47 H 4.897464 6.913620 6.022618 4.918734 4.847409 48 H 3.518081 5.187038 4.626094 4.443802 4.750877 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361364 0.0722605 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9200199198 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000005 0.000011 -0.000013 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 3587 3342. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2584 2494. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000047 -0.000003370 -0.000001466 2 9 -0.000001054 -0.000001418 -0.000000324 3 9 0.000001298 0.000003442 0.000001153 4 8 0.000000464 0.000001063 0.000000150 5 7 -0.000002178 0.000000674 0.000001167 6 7 -0.000002394 0.000001507 0.000001319 7 7 -0.000003179 0.000002314 0.000001991 8 7 0.000000605 -0.000000885 -0.000000688 9 7 0.000001192 0.000001241 0.000000185 10 6 -0.000003102 0.000002694 0.000002171 11 6 -0.000002836 0.000001587 0.000001631 12 6 -0.000001529 -0.000000201 0.000000429 13 6 -0.000000022 -0.000000082 0.000000089 14 6 0.000000729 -0.000001145 -0.000000740 15 6 0.000002131 -0.000000901 -0.000001079 16 6 0.000000558 -0.000001966 -0.000000903 17 6 -0.000000060 -0.000003178 -0.000001378 18 6 0.000000410 -0.000001690 -0.000001091 19 6 0.000000862 0.000000853 -0.000000307 20 6 0.000000577 -0.000001117 -0.000000694 21 6 0.000000038 -0.000001850 -0.000000614 22 6 0.000000433 -0.000001304 -0.000000701 23 6 0.000001047 0.000000006 -0.000000154 24 6 0.000001420 0.000000746 0.000000204 25 6 0.000001447 0.000000086 -0.000000397 26 6 0.000000054 0.000000557 0.000000245 27 6 0.000000692 0.000001730 0.000000586 28 6 0.000000834 0.000002223 0.000000621 29 6 0.000000225 0.000001498 0.000000618 30 6 -0.000000316 0.000000227 0.000000276 31 6 -0.000000396 -0.000000154 -0.000000069 32 1 -0.000003196 0.000003297 0.000002472 33 1 -0.000002878 0.000001004 0.000001296 34 1 0.000000507 0.000000660 0.000000111 35 1 0.000000211 -0.000001911 -0.000000961 36 1 -0.000000095 -0.000003858 -0.000001694 37 1 -0.000000545 -0.000002759 -0.000001090 38 1 -0.000000221 -0.000001688 -0.000000730 39 1 0.000001943 0.000001772 0.000000145 40 1 0.000001679 0.000000652 -0.000000277 41 1 0.000001089 0.000002359 0.000000760 42 1 0.000000365 0.000001877 0.000000747 43 1 -0.000000731 -0.000000384 0.000000081 44 1 -0.000002066 -0.000001007 0.000000209 45 1 -0.000001685 -0.000000646 0.000000237 46 1 0.000002648 -0.000000161 -0.000000886 47 1 0.000002663 -0.000001792 -0.000001638 48 1 0.000002317 -0.000000602 -0.000001013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003858 RMS 0.000001449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000525 RMS 0.000000112 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= 4.87D-11 DEPred=-1.58D-11 R=-3.09D+00 Trust test=-3.09D+00 RLast= 7.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00204 0.00307 0.00342 0.00554 0.00700 Eigenvalues --- 0.00862 0.01022 0.01317 0.01495 0.01648 Eigenvalues --- 0.01750 0.01832 0.01930 0.02101 0.02112 Eigenvalues --- 0.02153 0.02162 0.02195 0.02200 0.02205 Eigenvalues --- 0.02212 0.02220 0.02227 0.02234 0.02243 Eigenvalues --- 0.02268 0.02276 0.02287 0.02338 0.02474 Eigenvalues --- 0.02491 0.02807 0.03203 0.03739 0.04586 Eigenvalues --- 0.04886 0.05168 0.05396 0.05508 0.05599 Eigenvalues --- 0.05668 0.06044 0.06678 0.06824 0.07035 Eigenvalues --- 0.07976 0.08247 0.08717 0.09532 0.12767 Eigenvalues --- 0.15027 0.15688 0.15949 0.15984 0.15987 Eigenvalues --- 0.16002 0.16005 0.16005 0.16012 0.16014 Eigenvalues --- 0.16048 0.16089 0.16276 0.17225 0.17754 Eigenvalues --- 0.18969 0.20197 0.21973 0.22034 0.22218 Eigenvalues --- 0.22971 0.22995 0.23458 0.23813 0.24209 Eigenvalues --- 0.24499 0.24660 0.24961 0.24975 0.25001 Eigenvalues --- 0.25176 0.25733 0.25913 0.26423 0.28041 Eigenvalues --- 0.29380 0.29564 0.30240 0.31245 0.31700 Eigenvalues --- 0.33340 0.34317 0.34531 0.34644 0.34686 Eigenvalues --- 0.34770 0.35022 0.35045 0.35456 0.35492 Eigenvalues --- 0.35517 0.35549 0.35571 0.35601 0.35704 Eigenvalues --- 0.35759 0.35879 0.36119 0.36500 0.38192 Eigenvalues --- 0.38528 0.39954 0.40565 0.42587 0.42705 Eigenvalues --- 0.43315 0.44137 0.45838 0.46290 0.46714 Eigenvalues --- 0.46977 0.47136 0.47388 0.47807 0.47862 Eigenvalues --- 0.48120 0.49497 0.50525 0.52619 0.52842 Eigenvalues --- 0.53515 0.54115 0.54491 0.56867 0.60117 Eigenvalues --- 0.65158 0.68757 1.31058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-2.72982926D-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= 2.04242967D-03 Quartic linear search produced a step of -0.87808. Iteration 1 RMS(Cart)= 0.00002580 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 -0.00000 0.00000 3.27812 R2 3.24509 -0.00000 -0.00000 0.00000 0.00000 3.24509 R3 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R4 2.53827 -0.00000 -0.00000 0.00000 -0.00000 2.53827 R5 2.65472 -0.00000 -0.00000 0.00000 -0.00000 2.65472 R6 1.84069 -0.00000 0.00000 -0.00000 0.00000 1.84069 R7 2.54744 -0.00000 -0.00000 0.00000 -0.00000 2.54744 R8 2.54279 0.00000 0.00000 -0.00000 0.00000 2.54279 R9 2.73856 -0.00000 -0.00000 0.00000 -0.00000 2.73856 R10 2.49345 -0.00000 0.00000 0.00000 0.00000 2.49345 R11 2.56916 -0.00000 -0.00000 0.00000 -0.00000 2.56916 R12 2.49454 -0.00000 -0.00000 0.00000 -0.00000 2.49454 R13 2.45928 -0.00000 -0.00000 0.00000 -0.00000 2.45928 R14 2.61010 0.00000 0.00000 -0.00000 0.00000 2.61010 R15 2.18792 -0.00000 -0.00000 0.00000 -0.00000 2.18792 R16 2.04213 -0.00000 -0.00000 0.00000 -0.00000 2.04213 R17 2.04379 0.00000 0.00000 -0.00000 0.00000 2.04379 R18 2.92940 -0.00000 0.00000 -0.00000 0.00000 2.92940 R19 2.06227 -0.00000 -0.00000 0.00000 -0.00000 2.06227 R20 2.06263 -0.00000 -0.00000 0.00000 -0.00000 2.06263 R21 2.94809 -0.00000 -0.00000 0.00000 -0.00000 2.94808 R22 2.87996 0.00000 0.00000 -0.00000 0.00000 2.87996 R23 2.89993 -0.00000 0.00000 0.00000 0.00000 2.89993 R24 2.84705 0.00000 0.00000 -0.00000 0.00000 2.84705 R25 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 R26 2.06343 0.00000 0.00000 -0.00000 0.00000 2.06343 R27 2.06373 0.00000 -0.00000 0.00000 -0.00000 2.06373 R28 2.06416 0.00000 -0.00000 -0.00000 -0.00000 2.06416 R29 2.58320 0.00000 0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 0.00000 0.00000 -0.00000 0.00000 2.04057 R31 2.78605 0.00000 0.00000 -0.00000 -0.00000 2.78605 R32 2.71805 -0.00000 -0.00000 -0.00000 -0.00000 2.71805 R33 2.64731 0.00000 0.00000 -0.00000 0.00000 2.64731 R34 2.64612 0.00000 0.00000 -0.00000 0.00000 2.64612 R35 2.61895 -0.00000 -0.00000 0.00000 -0.00000 2.61895 R36 2.04983 0.00000 -0.00000 0.00000 -0.00000 2.04983 R37 2.64540 -0.00000 0.00000 -0.00000 0.00000 2.64540 R38 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 R39 2.64358 -0.00000 -0.00000 0.00000 -0.00000 2.64358 R40 2.62105 0.00000 0.00000 -0.00000 0.00000 2.62105 R41 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 0.00000 -0.00000 0.00000 0.00000 2.04810 R43 2.63477 0.00000 0.00000 -0.00000 -0.00000 2.63477 R44 2.63587 0.00000 0.00000 -0.00000 0.00000 2.63587 R45 2.62003 0.00000 0.00000 -0.00000 0.00000 2.62003 R46 2.04525 0.00000 0.00000 -0.00000 0.00000 2.04525 R47 2.61831 -0.00000 -0.00000 0.00000 -0.00000 2.61831 R48 2.62919 -0.00000 0.00000 0.00000 0.00000 2.62919 R49 2.04712 -0.00000 -0.00000 0.00000 0.00000 2.04712 R50 2.61670 -0.00000 -0.00000 0.00000 -0.00000 2.61669 R51 2.04773 -0.00000 -0.00000 0.00000 -0.00000 2.04773 A1 1.56220 0.00000 0.00000 -0.00000 0.00000 1.56220 A2 1.87019 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1.90455 A21 1.91323 -0.00000 0.00000 0.00000 0.00000 1.91323 A22 1.93146 -0.00000 0.00000 0.00000 0.00000 1.93146 A23 1.86668 0.00000 -0.00000 0.00000 -0.00000 1.86668 A24 1.92012 0.00000 -0.00000 -0.00000 -0.00000 1.92012 A25 1.90626 -0.00000 0.00000 -0.00000 -0.00000 1.90626 A26 1.92525 -0.00000 0.00000 -0.00000 -0.00000 1.92525 A27 1.93770 -0.00000 0.00000 0.00000 0.00000 1.93770 A28 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A29 1.88702 0.00000 -0.00000 -0.00000 -0.00000 1.88702 A30 1.91087 -0.00000 -0.00000 -0.00000 -0.00000 1.91087 A31 1.91011 0.00000 0.00000 -0.00000 -0.00000 1.91011 A32 1.88964 -0.00000 -0.00000 -0.00000 -0.00000 1.88964 A33 1.91705 -0.00000 -0.00000 0.00000 -0.00000 1.91705 A34 1.92474 -0.00000 0.00000 0.00000 0.00000 1.92474 A35 1.92856 0.00000 0.00000 -0.00000 0.00000 1.92856 A36 1.90015 0.00000 -0.00000 0.00000 0.00000 1.90015 A37 1.89871 0.00000 0.00000 -0.00000 0.00000 1.89871 A38 1.89408 -0.00000 -0.00000 -0.00000 -0.00000 1.89408 A39 1.98777 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0.00000 -3.12782 D28 0.01247 0.00000 0.00000 -0.00000 0.00000 0.01247 D29 3.14082 0.00000 0.00000 -0.00000 0.00000 3.14082 D30 0.94176 0.00000 0.00000 0.00000 0.00001 0.94176 D31 3.06948 -0.00000 0.00000 0.00000 0.00001 3.06949 D32 -1.09818 0.00000 0.00000 0.00000 0.00001 -1.09817 D33 3.06347 -0.00000 0.00000 0.00000 0.00001 3.06347 D34 -1.09200 -0.00000 0.00000 0.00000 0.00001 -1.09199 D35 1.02353 -0.00000 0.00000 0.00000 0.00001 1.02354 D36 -1.11453 0.00000 0.00000 0.00000 0.00000 -1.11453 D37 1.01319 0.00000 0.00000 0.00000 0.00001 1.01320 D38 3.12872 0.00000 0.00001 -0.00000 0.00001 3.12872 D39 -1.00647 0.00000 -0.00000 -0.00000 -0.00001 -1.00647 D40 1.11664 -0.00000 -0.00000 -0.00000 -0.00001 1.11663 D41 -3.10193 0.00000 -0.00000 -0.00000 -0.00001 -3.10193 D42 -3.12332 0.00000 -0.00000 -0.00000 -0.00001 -3.12333 D43 -1.00021 -0.00000 -0.00000 -0.00000 -0.00001 -1.00022 D44 1.06441 0.00000 -0.00000 -0.00000 -0.00001 1.06440 D45 1.05575 -0.00000 -0.00000 -0.00000 -0.00001 1.05574 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-0.00000 0.00000 0.00000 0.00000 0.00408 D101 -3.11013 -0.00000 0.00000 -0.00000 0.00000 -3.11013 D102 0.02546 -0.00000 0.00000 -0.00000 -0.00000 0.02546 D103 0.00023 -0.00000 0.00000 -0.00000 0.00000 0.00023 D104 3.13583 0.00000 -0.00000 -0.00000 -0.00000 3.13583 D105 -0.02050 0.00000 -0.00000 0.00000 -0.00000 -0.02050 D106 3.10838 0.00000 -0.00000 0.00000 -0.00000 3.10838 D107 -3.13041 -0.00000 -0.00000 0.00000 0.00000 -3.13041 D108 -0.00154 -0.00000 -0.00000 0.00000 -0.00000 -0.00154 D109 3.14065 0.00000 -0.00000 0.00000 -0.00000 3.14065 D110 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D111 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D112 -3.13437 -0.00000 0.00000 0.00000 0.00000 -3.13437 D113 -3.14079 -0.00000 0.00000 -0.00000 0.00000 -3.14079 D114 -0.00006 -0.00000 0.00000 -0.00000 0.00000 -0.00006 D115 -0.00135 -0.00000 -0.00000 0.00000 -0.00000 -0.00135 D116 3.13938 -0.00000 -0.00000 0.00000 -0.00000 3.13938 D117 0.00006 -0.00000 0.00000 -0.00000 0.00000 0.00006 D118 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 D119 -3.14066 -0.00000 0.00000 0.00000 0.00000 -3.14066 D120 -0.00021 -0.00000 0.00000 -0.00000 0.00000 -0.00021 D121 3.13044 0.00000 0.00000 -0.00000 -0.00000 3.13044 D122 0.00140 0.00000 0.00000 -0.00000 0.00000 0.00140 D123 -0.01003 0.00000 0.00000 -0.00000 -0.00000 -0.01003 D124 -3.13907 0.00000 0.00000 0.00000 0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-5.014082D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963074 7.943598 6.660924 2 9 0 -2.017617 10.800397 2.891141 3 9 0 2.343914 9.541009 -0.062682 4 8 0 1.107457 8.410654 4.434438 5 7 0 1.136169 11.165360 5.059631 6 7 0 2.178870 10.894564 5.869985 7 7 0 2.712442 12.542357 4.419273 8 7 0 -0.481845 7.355710 6.489847 9 7 0 3.710816 4.230080 12.044758 10 6 0 3.096953 11.744489 5.450731 11 6 0 1.473368 12.143673 4.199511 12 6 0 -0.086383 10.390971 5.135930 13 6 0 -0.045358 9.171864 4.179310 14 6 0 -1.329336 8.305127 4.363568 15 6 0 -1.300575 7.076338 3.444775 16 6 0 -1.461626 7.858341 5.796296 17 6 0 -2.194861 7.254222 8.033322 18 6 0 -0.875567 7.013292 7.768698 19 6 0 2.937377 4.703025 11.324609 20 6 0 0.107869 6.426486 8.697198 21 6 0 -0.142418 6.376752 10.074655 22 6 0 0.779869 5.809641 10.939789 23 6 0 1.975713 5.289872 10.430405 24 6 0 2.242106 5.342189 9.058077 25 6 0 1.310313 5.908376 8.200777 26 6 0 0.057525 9.665799 2.741241 27 6 0 1.171724 9.358316 1.961513 28 6 0 1.260261 9.850189 0.668261 29 6 0 0.278756 10.647977 0.102638 30 6 0 -0.837661 10.960986 0.871644 31 6 0 -0.925914 10.468062 2.162620 32 1 0 4.074904 11.795132 5.907731 33 1 0 0.791978 12.527160 3.452287 34 1 0 0.984163 7.984354 5.301526 35 1 0 -2.195674 8.924102 4.116285 36 1 0 -2.751518 7.048799 8.935517 37 1 0 -1.056127 6.799146 10.478813 38 1 0 0.585207 5.774211 12.005610 39 1 0 3.171192 4.938546 8.671778 40 1 0 1.505908 5.946682 7.135453 41 1 0 1.964076 8.743445 2.368305 42 1 0 0.391093 11.011749 -0.911541 43 1 0 -1.638634 11.581025 0.486661 44 1 0 -0.933298 11.037686 4.900454 45 1 0 -0.173293 10.049975 6.169146 46 1 0 -0.411250 6.478200 3.653630 47 1 0 -2.187187 6.460193 3.608854 48 1 0 -1.280167 7.382887 2.396567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823531 0.000000 3 F 8.713365 5.416095 0.000000 4 O 4.663112 4.225958 4.799022 0.000000 5 N 5.454144 3.844725 5.507744 2.824906 0.000000 6 N 5.981085 5.147124 6.087354 3.062438 1.348047 7 N 7.641012 5.267169 5.406645 4.432512 2.188793 8 N 2.555656 5.212979 7.462981 2.804193 4.379146 9 N 9.344340 12.640123 13.291519 9.064858 10.174424 10 C 7.255017 5.796692 5.984990 4.013153 2.081592 11 C 6.586441 3.962726 5.069319 3.758259 1.345588 12 C 4.073155 2.989377 5.801236 2.416402 1.449184 13 C 4.022451 2.863792 4.882559 1.404818 2.478911 14 C 2.842121 2.977943 5.883184 2.440107 3.839812 15 C 3.722856 3.832659 5.626647 2.925483 5.026487 16 C 1.734704 4.171899 7.186176 2.959713 4.269378 17 C 1.717227 6.248904 9.559035 5.019424 5.935959 18 C 2.539747 6.279888 8.836567 4.123384 5.350308 19 C 8.189420 11.526200 12.386633 8.035520 9.179110 20 C 3.984813 7.573578 9.562199 4.806998 6.061866 21 C 4.697305 8.642215 10.906877 6.124623 7.050959 22 C 6.072239 9.874933 11.722785 7.013713 7.961591 23 C 6.755950 10.156429 11.327515 6.815040 8.004461 24 C 6.293455 9.271913 10.041349 5.664004 7.149824 25 C 4.977461 7.949794 9.085654 4.526352 6.126418 26 C 5.239649 2.369810 3.620100 2.354710 2.964302 27 C 6.417356 3.621561 2.346224 2.649066 3.586782 28 C 7.575201 4.072908 1.343195 4.034810 4.585760 29 C 7.799631 3.615565 2.348954 4.945386 5.057135 30 C 6.865695 2.344451 3.607177 4.793869 4.634329 31 C 5.545961 1.353885 4.062410 3.678136 3.623684 32 H 8.058210 6.870816 6.612353 4.736139 3.122827 33 H 6.738309 3.345208 4.866273 4.243792 2.134601 34 H 4.174962 4.769774 5.748637 0.974052 3.193809 35 H 2.832928 2.247925 6.200984 3.357905 4.124841 36 H 2.453405 7.151754 10.636829 6.083261 6.861682 37 H 4.418427 8.631758 11.410575 6.619104 7.296405 38 H 6.772165 10.728969 12.764227 8.034067 8.809919 39 H 7.120611 9.731433 9.907464 5.854023 7.480784 40 H 4.917790 7.347650 8.089165 3.677691 5.628530 41 H 6.583551 4.512016 2.586519 2.261294 3.714072 42 H 8.832113 4.506323 2.587884 5.988185 6.019437 43 H 7.287423 2.556273 4.508229 5.759966 5.365106 44 H 4.097880 2.295516 6.132934 3.359040 2.079503 45 H 3.530091 3.835359 6.740256 2.708672 2.046900 46 H 4.207495 4.673670 5.548217 2.578859 5.132330 47 H 3.481038 4.402412 6.595641 3.916704 5.940374 48 H 4.618584 3.530978 4.882556 3.303025 5.218973 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470696 6.433665 0.000000 9 N 9.213578 11.324253 7.629220 0.000000 10 C 1.319479 1.359539 5.757512 10.016205 0.000000 11 C 2.201929 1.320056 5.656243 11.365695 2.088283 12 C 2.433889 3.602149 3.346982 10.005358 3.473434 13 C 3.282266 4.361567 2.971114 10.019748 4.255471 14 C 4.613241 5.856039 2.478043 10.050364 5.709919 15 C 5.706752 6.850642 3.165569 10.352532 6.719653 16 C 4.741022 6.423320 1.301393 8.886040 6.000184 17 C 6.087828 8.068912 2.308038 7.753326 7.405105 18 C 5.291405 7.393444 1.381205 6.860457 6.598342 19 C 8.286338 10.449372 6.488662 1.157800 9.171157 20 C 5.678547 7.904955 2.466499 5.386241 6.910523 21 C 6.593804 8.840150 3.731544 4.830830 7.790174 22 C 7.315501 9.569818 4.876908 3.508051 8.409581 23 C 7.228504 9.448545 5.082841 2.596128 8.228998 24 C 6.402874 8.578003 4.250880 3.509154 7.398186 25 C 5.572167 7.763726 2.869475 4.832730 6.694405 26 C 3.974796 4.258985 4.436156 11.377566 4.571696 27 C 4.318629 4.307262 5.220204 11.593862 4.644887 28 C 5.384467 4.840111 6.568731 12.923448 5.462035 29 C 6.077296 5.305170 7.225923 13.985087 6.143832 30 C 5.838432 5.262094 6.684970 13.814203 6.087947 31 C 4.854497 4.757396 5.348722 12.572523 5.350178 32 H 2.099379 2.151779 6.388371 9.748111 1.080648 33 H 3.230186 2.150226 6.131337 12.296004 3.149486 34 H 3.196841 4.953858 1.989090 8.185376 4.315642 35 H 5.108309 6.105175 3.321274 10.944457 6.143877 36 H 6.963916 8.968305 3.350659 7.705473 8.270300 37 H 6.962683 9.159946 4.068343 5.637023 8.184504 38 H 8.148845 10.386792 5.836384 3.486446 9.215180 39 H 6.656492 8.724230 4.893688 3.488569 7.530041 40 H 5.151294 7.234383 2.520581 5.648859 6.243740 41 H 4.115241 4.381580 4.989534 10.819210 4.448710 42 H 7.014198 6.012403 8.301156 14.995908 6.952488 43 H 6.635114 5.943185 7.431668 14.705189 6.862542 44 H 3.262831 3.973284 4.035706 10.906529 4.128595 45 H 2.517042 4.195413 2.730772 9.136755 3.752601 46 H 5.578998 6.864230 2.969703 9.615430 6.578060 47 H 6.621088 7.852124 3.465583 10.532061 7.696651 48 H 6.030045 6.830255 4.170492 11.310954 6.892798 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337452 1.550170 0.000000 14 C 4.755681 2.547984 1.560059 0.000000 15 C 5.825999 3.914212 2.550752 1.534577 0.000000 16 C 5.433966 2.956618 2.519087 1.506595 2.483368 17 C 7.215313 4.762327 4.811562 3.914158 4.678264 18 C 6.676631 4.354651 4.269940 3.670103 4.345217 19 C 10.405459 8.932838 8.939940 8.923904 9.256599 20 C 7.401351 5.332682 5.288846 4.937125 5.476675 21 C 8.389604 6.364597 6.525118 6.143608 6.766539 22 C 9.275357 7.444713 7.595368 7.343220 7.880863 23 C 9.276366 7.635765 7.630909 7.538011 7.919882 24 C 8.393855 6.804064 6.610693 6.600956 6.860540 25 C 7.410509 5.606933 5.353540 5.237971 5.549813 26 C 3.204844 2.506216 1.524008 2.531158 3.007441 27 C 3.585783 3.567371 2.536667 3.624138 3.676921 28 C 4.216065 4.697442 3.806866 4.769541 4.686274 29 C 4.522010 5.053059 4.347782 5.121565 5.140113 30 C 4.220699 4.367319 3.843092 4.414619 4.682497 31 C 3.565551 3.090522 2.553928 3.112107 3.645282 32 H 3.131690 4.459109 5.181267 6.615919 7.564980 33 H 1.081526 2.858230 3.533795 4.812066 5.838689 34 H 4.330554 2.639185 1.931182 2.516931 3.080916 35 H 4.882052 2.764143 2.165460 1.093078 2.160176 36 H 8.138622 5.719259 5.869601 4.950120 5.679282 37 H 8.625077 6.510607 6.806995 6.303876 7.043741 38 H 10.114053 8.304096 8.555269 8.274770 8.862257 39 H 8.648562 7.269315 6.960563 7.081617 7.203361 40 H 6.857370 5.126908 4.641876 4.613483 4.772166 41 H 3.893027 3.818177 2.738815 3.875534 3.820468 42 H 5.345599 6.097972 5.430693 6.173529 6.109557 43 H 4.877128 5.043948 4.688095 5.085035 5.399715 44 H 2.739812 1.091309 2.188556 2.812823 4.236292 45 H 3.312782 1.091497 2.178737 2.764244 4.187537 46 H 5.995612 4.196728 2.768762 2.164383 1.091919 47 H 6.786050 4.711300 3.502286 2.170087 1.092080 48 H 5.787715 4.240023 2.811292 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430408 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737538 6.609163 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715907 3.024817 2.502025 3.721408 1.400894 22 C 5.973022 4.402656 3.774264 2.455102 2.421011 23 C 6.315639 5.195994 4.264347 1.438328 2.790114 24 C 5.539663 4.938893 3.764966 2.455422 2.420930 25 C 4.155423 3.758403 2.487088 3.722705 1.400266 26 C 3.861099 6.236592 5.760363 10.324576 6.780052 27 C 4.887742 7.254514 6.588925 10.604567 7.422727 28 C 6.137823 8.539382 7.938888 11.952563 8.804179 29 C 6.574856 8.973968 8.562234 12.974719 9.576880 30 C 5.853882 8.177514 7.947017 12.754507 9.093680 31 C 4.505689 6.812059 6.585293 11.493594 7.752661 32 H 6.794402 8.027948 7.129962 8.996361 7.234698 33 H 5.689550 7.596774 7.198253 11.304569 8.074362 34 H 2.498512 4.254644 3.238595 7.131597 3.837373 35 H 2.120639 4.258131 4.328278 9.804368 5.703434 36 H 3.489110 1.079825 2.209507 6.601056 2.936012 37 H 4.817914 2.735733 2.724553 4.588809 2.160536 38 H 6.862121 5.069347 4.649797 2.672808 3.405717 39 H 6.185192 5.879158 4.636420 2.673509 3.405666 40 H 3.775453 4.026353 2.685159 4.598348 2.150296 41 H 4.926456 7.183799 6.342022 9.873585 6.990615 42 H 7.640133 10.040755 9.640468 14.000247 10.650480 43 H 6.487058 8.716806 8.629861 13.627467 9.850505 44 H 3.345130 5.071588 4.942256 9.817322 6.063205 45 H 2.569451 3.921495 3.503312 8.052636 4.427163 46 H 2.756646 4.792200 4.175607 8.556194 5.070477 47 H 2.695581 4.495160 4.396654 9.427707 5.582084 48 H 3.437607 5.711938 5.400008 10.231289 6.522216 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791004 2.428474 1.398923 0.000000 25 C 2.416862 2.791649 2.407601 1.387000 0.000000 26 C 8.039700 9.088890 9.052702 7.960428 6.744942 27 C 8.742984 9.662095 9.429781 8.224124 7.130898 28 C 10.124847 11.048126 10.798509 9.574711 8.501717 29 C 10.856420 11.878739 11.758048 10.592733 9.439691 30 C 10.305046 11.424548 11.465012 10.395842 9.157448 31 C 8.941643 10.082126 10.177885 9.157415 7.889917 32 H 8.031681 8.485574 8.196316 7.411093 6.896007 33 H 9.086054 10.059219 10.122929 9.227760 8.162422 34 H 5.161039 6.046579 5.877822 4.761840 3.580742 35 H 6.797575 8.069320 8.395010 7.546211 6.170059 36 H 2.925182 4.245387 5.260725 5.278619 4.282392 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875633 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145665 1.083807 41 H 8.332250 9.136733 8.770676 7.509919 6.517879 42 H 11.935843 12.948633 12.801977 11.617376 10.484451 43 H 11.011482 12.183017 12.309351 11.289481 10.019122 44 H 7.008720 8.169514 8.489997 7.733544 6.498903 45 H 5.361579 6.453525 6.740559 6.028542 4.845767 46 H 6.427451 7.413086 7.282471 6.126897 4.895408 47 H 6.781934 7.935316 8.076691 7.110738 5.798514 48 H 7.826865 8.927793 8.917624 7.806828 6.524847 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540762 5.471669 6.257559 7.030348 7.084579 33 H 3.038486 3.522526 3.890535 3.874903 3.430502 34 H 3.200153 3.616441 5.002471 5.883955 5.639436 35 H 2.741855 4.021313 4.968903 5.020349 4.064577 36 H 7.287556 8.328412 9.606752 10.007816 9.164830 37 H 8.326341 9.168265 10.531925 11.147216 10.472170 38 H 10.062378 10.680529 12.066680 12.865778 12.364966 39 H 8.198360 8.280090 9.582910 10.695510 10.638739 40 H 5.936224 6.206496 7.557929 8.548015 8.358880 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874755 3.381178 2.166665 1.083613 44 H 2.743357 3.986073 4.912566 4.963868 4.030675 45 H 3.457080 4.471201 5.688121 6.112648 5.416165 46 H 3.348581 3.696504 4.803821 5.520208 5.293076 47 H 4.008415 4.732349 5.658980 5.992658 5.437892 48 H 2.668315 3.178578 3.940608 4.284058 3.914587 31 32 33 34 35 31 C 0.000000 32 H 6.387108 0.000000 33 H 2.975614 4.164453 0.000000 34 H 4.435080 4.943904 4.908535 0.000000 35 H 2.795158 7.125464 4.727471 3.521263 0.000000 36 H 7.803610 8.848458 8.522595 5.294948 5.201031 37 H 9.090488 8.496008 9.251903 5.689622 6.804100 38 H 11.009095 9.252762 10.899744 7.070264 8.938488 39 H 9.472643 7.447779 9.512665 5.041689 8.089525 40 H 7.147427 6.504723 7.574834 2.790629 5.628687 41 H 3.371744 5.127954 4.106742 3.184374 4.515705 42 H 3.388299 7.790161 4.636829 6.936790 6.027327 43 H 2.134360 7.878981 3.949428 6.557289 4.532516 44 H 2.796473 5.164341 2.700425 3.627720 2.583747 45 H 4.097985 4.600118 3.801252 2.521757 3.093840 46 H 4.290337 7.312750 6.170756 2.632725 3.062786 47 H 4.443581 8.541673 6.760771 3.904570 2.515632 48 H 3.114246 7.776436 5.645518 3.731989 2.484135 36 37 38 39 40 36 H 0.000000 37 H 2.306175 0.000000 38 H 4.709966 2.464869 0.000000 39 H 6.292950 4.959580 4.301173 0.000000 40 H 4.751901 4.297531 4.959421 2.479879 0.000000 41 H 8.260565 8.870303 10.178177 7.461109 5.545945 42 H 11.070029 12.230317 13.939953 11.681299 9.573497 43 H 9.652085 11.092736 13.090101 11.586763 9.265009 44 H 5.958094 7.007025 8.971804 8.262519 6.071513 45 H 4.827744 5.469965 7.274737 6.601170 4.537674 46 H 5.805236 6.863090 8.440622 6.355016 4.010124 47 H 5.388717 6.970691 8.869174 7.527339 5.132207 48 H 6.710765 8.106396 9.919736 8.072650 5.681720 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479966 5.961038 4.502697 0.000000 45 H 4.552116 7.167961 6.064814 1.778415 0.000000 46 H 3.524993 6.483642 6.129844 4.755630 4.375159 47 H 4.897468 6.913621 6.022617 4.918730 4.847411 48 H 3.518100 5.187034 4.626078 4.443796 4.750881 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775862 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361358 0.0722608 0.0650451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9198995540 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000019 -0.000012 0.000011 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 66. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3033 2932. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2584 2494. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000151 -0.000003295 -0.000001492 2 9 -0.000001005 -0.000001431 -0.000000346 3 9 0.000001419 0.000003418 0.000001073 4 8 0.000000580 0.000001013 0.000000267 5 7 -0.000002311 0.000000972 0.000001091 6 7 -0.000002274 0.000001531 0.000001440 7 7 -0.000003197 0.000002491 0.000002122 8 7 0.000000688 -0.000001141 -0.000000691 9 7 0.000001228 0.000001227 0.000000161 10 6 -0.000002998 0.000002538 0.000002095 11 6 -0.000002831 0.000001338 0.000001519 12 6 -0.000001596 -0.000000475 0.000000360 13 6 -0.000000108 0.000000189 0.000000034 14 6 0.000000644 -0.000001294 -0.000000722 15 6 0.000002261 -0.000000884 -0.000001071 16 6 0.000000391 -0.000001660 -0.000000929 17 6 0.000000013 -0.000003088 -0.000001438 18 6 0.000000409 -0.000001733 -0.000000933 19 6 0.000001042 0.000000698 -0.000000053 20 6 0.000000574 -0.000001147 -0.000000647 21 6 0.000000061 -0.000001704 -0.000000811 22 6 0.000000307 -0.000001206 -0.000000596 23 6 0.000000890 0.000000105 -0.000000224 24 6 0.000001462 0.000000703 -0.000000089 25 6 0.000001300 0.000000035 -0.000000371 26 6 0.000000041 0.000000544 0.000000216 27 6 0.000000714 0.000001776 0.000000552 28 6 0.000000677 0.000002238 0.000000862 29 6 0.000000260 0.000001494 0.000000562 30 6 -0.000000336 0.000000238 0.000000200 31 6 -0.000000434 -0.000000198 0.000000090 32 1 -0.000003192 0.000003311 0.000002479 33 1 -0.000002858 0.000001016 0.000001338 34 1 0.000000533 0.000000645 0.000000116 35 1 0.000000140 -0.000002025 -0.000000962 36 1 -0.000000068 -0.000003849 -0.000001702 37 1 -0.000000487 -0.000002714 -0.000001073 38 1 -0.000000184 -0.000001641 -0.000000694 39 1 0.000001950 0.000001687 0.000000147 40 1 0.000001664 0.000000601 -0.000000265 41 1 0.000001075 0.000002385 0.000000728 42 1 0.000000346 0.000001881 0.000000738 43 1 -0.000000749 -0.000000388 0.000000059 44 1 -0.000002056 -0.000000986 0.000000159 45 1 -0.000001722 -0.000000647 0.000000231 46 1 0.000002607 -0.000000186 -0.000000880 47 1 0.000002641 -0.000001775 -0.000001662 48 1 0.000002336 -0.000000604 -0.000000991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003849 RMS 0.000001443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000026 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= -3.64D-11 DEPred=-5.01D-11 R= 7.26D-01 Trust test= 7.26D-01 RLast= 9.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00204 0.00307 0.00342 0.00554 0.00700 Eigenvalues --- 0.00862 0.01022 0.01317 0.01495 0.01648 Eigenvalues --- 0.01750 0.01832 0.01930 0.02101 0.02112 Eigenvalues --- 0.02153 0.02162 0.02195 0.02200 0.02205 Eigenvalues --- 0.02212 0.02220 0.02227 0.02234 0.02243 Eigenvalues --- 0.02268 0.02276 0.02287 0.02338 0.02474 Eigenvalues --- 0.02491 0.02807 0.03203 0.03739 0.04586 Eigenvalues --- 0.04886 0.05168 0.05396 0.05508 0.05599 Eigenvalues --- 0.05668 0.06044 0.06678 0.06824 0.07035 Eigenvalues --- 0.07976 0.08247 0.08717 0.09532 0.12767 Eigenvalues --- 0.15027 0.15688 0.15949 0.15984 0.15987 Eigenvalues --- 0.16002 0.16005 0.16005 0.16012 0.16014 Eigenvalues --- 0.16048 0.16089 0.16276 0.17225 0.17754 Eigenvalues --- 0.18969 0.20197 0.21973 0.22034 0.22218 Eigenvalues --- 0.22971 0.22995 0.23458 0.23813 0.24209 Eigenvalues --- 0.24499 0.24660 0.24961 0.24975 0.25001 Eigenvalues --- 0.25176 0.25733 0.25913 0.26423 0.28041 Eigenvalues --- 0.29380 0.29564 0.30240 0.31245 0.31700 Eigenvalues --- 0.33340 0.34317 0.34531 0.34644 0.34686 Eigenvalues --- 0.34770 0.35022 0.35045 0.35456 0.35492 Eigenvalues --- 0.35517 0.35549 0.35571 0.35601 0.35704 Eigenvalues --- 0.35759 0.35879 0.36119 0.36500 0.38192 Eigenvalues --- 0.38528 0.39954 0.40565 0.42587 0.42705 Eigenvalues --- 0.43315 0.44137 0.45838 0.46290 0.46714 Eigenvalues --- 0.46977 0.47136 0.47388 0.47807 0.47862 Eigenvalues --- 0.48120 0.49497 0.50525 0.52619 0.52842 Eigenvalues --- 0.53515 0.54115 0.54491 0.56867 0.60117 Eigenvalues --- 0.65158 0.68757 1.31058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-1.99902653D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04242951D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002226 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27812 -0.00000 0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 -0.00000 0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 0.00000 0.00000 0.00000 0.00000 2.65472 R6 1.84069 0.00000 0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 0.00000 0.00000 0.00000 0.00000 2.54744 R8 2.54279 -0.00000 0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 -0.00000 0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R12 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 0.00000 0.00000 0.00000 0.00000 2.45928 R14 2.61010 0.00000 0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 -0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 -0.00000 0.00000 0.00000 0.00000 2.04213 R17 2.04379 0.00000 0.00000 0.00000 0.00000 2.04379 R18 2.92940 -0.00000 0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 R20 2.06263 -0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.94808 0.00000 0.00000 0.00000 0.00000 2.94809 R22 2.87996 0.00000 0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 -0.00000 0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 0.00000 0.00000 -0.00000 -0.00000 2.84705 R25 2.06562 -0.00000 0.00000 -0.00000 -0.00000 2.06562 R26 2.06343 -0.00000 0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R28 2.06416 -0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58320 0.00000 0.00000 0.00000 0.00000 2.58320 R30 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 0.00000 0.00000 0.00000 0.00000 2.78605 R32 2.71805 -0.00000 0.00000 0.00000 0.00000 2.71805 R33 2.64731 0.00000 0.00000 -0.00000 -0.00000 2.64731 R34 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R35 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04983 -0.00000 0.00000 0.00000 0.00000 2.04983 R37 2.64540 -0.00000 0.00000 -0.00000 -0.00000 2.64540 R38 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 R39 2.64358 -0.00000 0.00000 0.00000 0.00000 2.64358 R40 2.62105 0.00000 0.00000 -0.00000 -0.00000 2.62105 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63477 0.00000 0.00000 0.00000 0.00000 2.63477 R44 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R45 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R46 2.04525 -0.00000 0.00000 -0.00000 -0.00000 2.04525 R47 2.61831 0.00000 0.00000 0.00000 0.00000 2.61831 R48 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61669 0.00000 0.00000 0.00000 0.00000 2.61670 R51 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 A1 1.56220 0.00000 0.00000 0.00000 0.00000 1.56220 A2 1.87019 -0.00000 0.00000 0.00000 0.00000 1.87019 A3 1.91396 0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11010 -0.00000 0.00000 -0.00000 -0.00000 2.11010 A5 2.25696 0.00000 0.00000 0.00000 0.00000 2.25696 A6 1.79034 -0.00000 0.00000 -0.00000 -0.00000 1.79034 A7 1.78701 -0.00000 0.00000 -0.00000 -0.00000 1.78701 A8 1.95474 -0.00000 0.00000 -0.00000 -0.00000 1.95474 A9 2.00678 0.00000 0.00000 0.00000 0.00000 2.00678 A10 2.12408 -0.00000 0.00000 0.00000 0.00000 2.12408 A11 2.15231 -0.00000 0.00000 -0.00000 -0.00000 2.15231 A12 1.92665 -0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.14307 0.00000 0.00000 0.00000 0.00000 2.14307 A14 2.21343 -0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94488 -0.00000 0.00000 -0.00000 -0.00000 1.94488 A16 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A17 1.85871 0.00000 0.00000 -0.00000 -0.00000 1.85871 A18 1.93203 0.00000 0.00000 0.00000 0.00000 1.93203 A19 1.91832 0.00000 0.00000 0.00000 0.00000 1.91832 A20 1.90455 -0.00000 0.00000 0.00000 0.00000 1.90455 A21 1.91323 0.00000 0.00000 -0.00000 -0.00000 1.91323 A22 1.93146 -0.00000 0.00000 -0.00000 -0.00000 1.93146 A23 1.86668 -0.00000 0.00000 0.00000 0.00000 1.86668 A24 1.92012 -0.00000 0.00000 0.00000 0.00000 1.92012 A25 1.90626 -0.00000 0.00000 0.00000 0.00000 1.90626 A26 1.92525 0.00000 0.00000 0.00000 0.00000 1.92525 A27 1.93770 0.00000 0.00000 -0.00000 -0.00000 1.93770 A28 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92767 A29 1.88702 -0.00000 0.00000 0.00000 0.00000 1.88702 A30 1.91087 0.00000 0.00000 0.00000 0.00000 1.91087 A31 1.91011 -0.00000 0.00000 -0.00000 -0.00000 1.91011 A32 1.88964 -0.00000 0.00000 0.00000 0.00000 1.88964 A33 1.91705 0.00000 0.00000 0.00000 0.00000 1.91705 A34 1.92474 0.00000 0.00000 -0.00000 -0.00000 1.92474 A35 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A36 1.90015 -0.00000 0.00000 -0.00000 -0.00000 1.90015 A37 1.89871 -0.00000 0.00000 -0.00000 -0.00000 1.89871 A38 1.89408 -0.00000 0.00000 -0.00000 -0.00000 1.89408 A39 1.98777 -0.00000 0.00000 0.00000 0.00000 1.98777 A40 2.13580 0.00000 0.00000 0.00000 0.00000 2.13580 A41 2.15944 -0.00000 0.00000 -0.00000 -0.00000 2.15943 A42 1.92602 -0.00000 0.00000 -0.00000 -0.00000 1.92602 A43 2.11003 0.00000 0.00000 0.00000 0.00000 2.11004 A44 2.24687 -0.00000 0.00000 -0.00000 -0.00000 2.24687 A45 1.99397 -0.00000 0.00000 0.00000 0.00000 1.99397 A46 2.08477 -0.00000 0.00000 -0.00000 -0.00000 2.08477 A47 2.20435 0.00000 0.00000 -0.00000 -0.00000 2.20435 A48 2.11087 0.00000 0.00000 0.00000 0.00000 2.11087 A49 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A50 2.08159 -0.00000 0.00000 0.00000 0.00000 2.08159 A51 2.10532 -0.00000 0.00000 -0.00000 -0.00000 2.10532 A52 2.09789 0.00000 0.00000 0.00000 0.00000 2.09789 A53 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A54 2.08665 0.00000 0.00000 -0.00000 -0.00000 2.08665 A55 2.10323 -0.00000 0.00000 -0.00000 -0.00000 2.10323 A56 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A57 2.09026 0.00000 0.00000 0.00000 0.00000 2.09026 A58 2.09188 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.12366 A78 2.07872 0.00000 0.00000 0.00000 0.00000 2.07872 A79 2.12408 -0.00000 0.00000 -0.00000 -0.00000 2.12408 A80 2.08038 0.00000 0.00000 0.00000 0.00000 2.08038 A81 2.07886 0.00000 0.00000 0.00000 0.00000 2.07886 A82 2.05521 -0.00000 0.00000 -0.00000 -0.00000 2.05521 A83 2.14905 0.00000 0.00000 0.00000 0.00000 2.14905 A84 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A85 3.14239 -0.00000 0.00000 -0.00000 -0.00000 3.14239 D1 -0.00043 0.00000 0.00000 -0.00000 -0.00000 -0.00043 D2 3.12117 0.00000 0.00000 0.00000 0.00000 3.12118 D3 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D4 -3.11191 0.00000 0.00000 0.00000 0.00000 -3.11190 D5 1.22208 -0.00000 0.00000 0.00001 0.00001 1.22209 D6 -0.89884 0.00000 0.00000 0.00001 0.00001 -0.89883 D7 -2.99643 -0.00000 0.00000 0.00001 0.00001 -2.99643 D8 0.00661 0.00000 0.00000 0.00000 0.00000 0.00661 D9 3.08373 -0.00000 0.00000 -0.00000 -0.00000 3.08372 D10 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 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0.00000 -0.00000 -0.00000 -0.00021 D121 3.13044 0.00000 0.00000 0.00000 0.00000 3.13044 D122 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D123 -0.01003 0.00000 0.00000 0.00000 0.00000 -0.01003 D124 -3.13907 -0.00000 0.00000 -0.00000 -0.00000 -3.13907 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 0.000022 0.000004 NO Predicted change in Energy=-1.218978D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963059 7.943637 6.660935 2 9 0 -2.017625 10.800385 2.891134 3 9 0 2.343919 9.541022 -0.062681 4 8 0 1.107464 8.410669 4.434441 5 7 0 1.136155 11.165371 5.059632 6 7 0 2.178854 10.894579 5.869991 7 7 0 2.712428 12.542368 4.419275 8 7 0 -0.481842 7.355702 6.489845 9 7 0 3.710804 4.230043 12.044749 10 6 0 3.096937 11.744504 5.450738 11 6 0 1.473356 12.143681 4.199510 12 6 0 -0.086394 10.390976 5.135926 13 6 0 -0.045357 9.171868 4.179308 14 6 0 -1.329328 8.305119 4.363565 15 6 0 -1.300547 7.076325 3.444783 16 6 0 -1.461619 7.858345 5.796297 17 6 0 -2.194849 7.254258 8.033333 18 6 0 -0.875562 7.013302 7.768701 19 6 0 2.937367 4.702995 11.324603 20 6 0 0.107870 6.426485 8.697199 21 6 0 -0.142405 6.376770 10.074659 22 6 0 0.779878 5.809650 10.939790 23 6 0 1.975706 5.289852 10.430401 24 6 0 2.242089 5.342149 9.058070 25 6 0 1.310300 5.908345 8.200773 26 6 0 0.057525 9.665801 2.741239 27 6 0 1.171727 9.358325 1.961512 28 6 0 1.260263 9.850196 0.668260 29 6 0 0.278752 10.647975 0.102634 30 6 0 -0.837668 10.960979 0.871638 31 6 0 -0.925919 10.468056 2.162615 32 1 0 4.074886 11.795150 5.907741 33 1 0 0.791969 12.527165 3.452282 34 1 0 0.984170 7.984364 5.301528 35 1 0 -2.195671 8.924083 4.116273 36 1 0 -2.751504 7.048852 8.935533 37 1 0 -1.056102 6.799187 10.478821 38 1 0 0.585225 5.774234 12.005614 39 1 0 3.171164 4.938484 8.671768 40 1 0 1.505885 5.946637 7.135447 41 1 0 1.964083 8.743460 2.368307 42 1 0 0.391088 11.011746 -0.911546 43 1 0 -1.638645 11.581010 0.486653 44 1 0 -0.933311 11.037687 4.900445 45 1 0 -0.173308 10.049982 6.169142 46 1 0 -0.411224 6.478191 3.653654 47 1 0 -2.187160 6.460177 3.608853 48 1 0 -1.280126 7.382866 2.396572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823510 0.000000 3 F 8.713361 5.416095 0.000000 4 O 4.663106 4.225958 4.799023 0.000000 5 N 5.454108 3.844728 5.507748 2.824901 0.000000 6 N 5.981046 5.147125 6.087360 3.062431 1.348047 7 N 7.640976 5.267175 5.406644 4.432502 2.188793 8 N 2.555656 5.212983 7.462985 2.804199 4.379155 9 N 9.344340 12.640133 13.291529 9.064866 10.174451 10 C 7.254979 5.796696 5.984994 4.013143 2.081592 11 C 6.586407 3.962732 5.069318 3.758251 1.345587 12 C 4.073122 2.989375 5.801237 2.416401 1.449184 13 C 4.022438 2.863791 4.882559 1.404818 2.478910 14 C 2.842121 2.977945 5.883184 2.440107 3.839812 15 C 3.722877 3.832669 5.626648 2.925478 5.026485 16 C 1.734703 4.171895 7.186177 2.959713 4.269371 17 C 1.717227 6.248891 9.559035 5.019421 5.935933 18 C 2.539747 6.279886 8.836570 4.123387 5.350302 19 C 8.189420 11.526210 12.386642 8.035528 9.179135 20 C 3.984813 7.573580 9.562204 4.807003 6.061873 21 C 4.697305 8.642213 10.906876 6.124620 7.050951 22 C 6.072239 9.874934 11.722787 7.013714 7.961592 23 C 6.755950 10.156437 11.327524 6.815048 8.004482 24 C 6.293454 9.271926 10.041365 5.664021 7.149861 25 C 4.977461 7.949805 9.085668 4.526369 6.126451 26 C 5.239637 2.369810 3.620101 2.354711 2.964304 27 C 6.417349 3.621561 2.346225 2.649067 3.586785 28 C 7.575194 4.072907 1.343195 4.034811 4.585764 29 C 7.799621 3.615565 2.348954 4.945387 5.057140 30 C 6.865682 2.344451 3.607177 4.793869 4.634333 31 C 5.545946 1.353885 4.062410 3.678136 3.623687 32 H 8.058171 6.870820 6.612358 4.736129 3.122827 33 H 6.738279 3.345217 4.866268 4.243785 2.134601 34 H 4.174957 4.769774 5.748637 0.974052 3.193809 35 H 2.832925 2.247926 6.200979 3.357905 4.124847 36 H 2.453405 7.151737 10.636828 6.083257 6.861650 37 H 4.418428 8.631750 11.410568 6.619095 7.296380 38 H 6.772165 10.728968 12.764224 8.034063 8.809911 39 H 7.120610 9.731451 9.907486 5.854046 7.480836 40 H 4.917788 7.347666 8.089187 3.677721 5.628578 41 H 6.583548 4.512016 2.586519 2.261296 3.714074 42 H 8.832104 4.506323 2.587885 5.988186 6.019442 43 H 7.287408 2.556273 4.508229 5.759966 5.365110 44 H 4.097846 2.295513 6.132932 3.359039 2.079503 45 H 3.530051 3.835355 6.740259 2.708673 2.046900 46 H 4.207509 4.673684 5.548233 2.578859 5.132330 47 H 3.481074 4.402416 6.595638 3.916703 5.940373 48 H 4.618605 3.530995 4.882547 3.303010 5.218969 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470701 6.433671 0.000000 9 N 9.213607 11.324282 7.629219 0.000000 10 C 1.319479 1.359539 5.757516 10.016235 0.000000 11 C 2.201929 1.320056 5.656251 11.365722 2.088284 12 C 2.433889 3.602150 3.346993 10.005381 3.473434 13 C 3.282264 4.361563 2.971121 10.019758 4.255467 14 C 4.613237 5.856037 2.478042 10.050361 5.709916 15 C 5.706745 6.850638 3.165554 10.352506 6.719645 16 C 4.741012 6.423312 1.301393 8.886040 6.000173 17 C 6.087796 8.068884 2.308038 7.753327 7.405074 18 C 5.291395 7.393436 1.381205 6.860457 6.598331 19 C 8.286365 10.449397 6.488661 1.157800 9.171184 20 C 5.678551 7.904959 2.466499 5.386240 6.910525 21 C 6.593790 8.840138 3.731543 4.830830 7.790158 22 C 7.315497 9.569815 4.876908 3.508051 8.409575 23 C 7.228525 9.448565 5.082840 2.596128 8.229019 24 C 6.402915 8.578041 4.250879 3.509153 7.398227 25 C 5.572203 7.763758 2.869475 4.832730 6.694439 26 C 3.974798 4.258985 4.436161 11.377576 4.571697 27 C 4.318632 4.307260 5.220209 11.593871 4.644887 28 C 5.384473 4.840112 6.568735 12.923458 5.462038 29 C 6.077302 5.305176 7.225927 13.985097 6.143838 30 C 5.838437 5.262101 6.684974 13.814214 6.087954 31 C 4.854500 4.757400 5.348726 12.572533 5.350181 32 H 2.099379 2.151779 6.388373 9.748142 1.080648 33 H 3.230186 2.150226 6.131346 12.296029 3.149486 34 H 3.196838 4.953851 1.989096 8.185383 4.315635 35 H 5.108312 6.105181 3.321276 10.944460 6.143881 36 H 6.963878 8.968270 3.350659 7.705474 8.270261 37 H 6.962649 9.159915 4.068343 5.637023 8.184468 38 H 8.148831 10.386778 5.836384 3.486446 9.215163 39 H 6.656553 8.724287 4.893688 3.488568 7.530103 40 H 5.151349 7.234432 2.520581 5.648859 6.243794 41 H 4.115244 4.381574 4.989539 10.819219 4.448708 42 H 7.014205 6.012410 8.301160 14.995919 6.952496 43 H 6.635120 5.943195 7.431671 14.705200 6.862551 44 H 3.262831 3.973286 4.035719 10.906553 4.128597 45 H 2.517042 4.195413 2.730785 9.136782 3.752601 46 H 5.578990 6.864228 2.969678 9.615392 6.578051 47 H 6.621083 7.852120 3.465572 10.532038 7.696644 48 H 6.030033 6.830247 4.170477 11.310924 6.892786 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337450 1.550170 0.000000 14 C 4.755682 2.547985 1.560059 0.000000 15 C 5.825998 3.914211 2.550752 1.534577 0.000000 16 C 5.433959 2.956612 2.519086 1.506594 2.483368 17 C 7.215289 4.762305 4.811554 3.914158 4.678272 18 C 6.676626 4.354649 4.269940 3.670101 4.345211 19 C 10.405483 8.932859 8.939950 8.923902 9.256575 20 C 7.401357 5.332691 5.288851 4.937123 5.476660 21 C 8.389596 6.364595 6.525117 6.143607 6.766530 22 C 9.275357 7.444717 7.595370 7.343218 7.880849 23 C 9.276386 7.635783 7.630918 7.538009 7.919860 24 C 8.393890 6.804094 6.610709 6.600954 6.860513 25 C 7.410540 5.606961 5.353556 5.237969 5.549787 26 C 3.204843 2.506216 1.524008 2.531158 3.007445 27 C 3.585780 3.567372 2.536667 3.624138 3.676922 28 C 4.216065 4.697442 3.806866 4.769541 4.686277 29 C 4.522013 5.053059 4.347782 5.121565 5.140120 30 C 4.220705 4.367318 3.843092 4.414620 4.682506 31 C 3.565555 3.090522 2.553927 3.112108 3.645291 32 H 3.131690 4.459109 5.181263 6.615914 7.564969 33 H 1.081526 2.858230 3.533794 4.812069 5.838693 34 H 4.330550 2.639188 1.931183 2.516929 3.080904 35 H 4.882059 2.764149 2.165461 1.093078 2.160175 36 H 8.138590 5.719232 5.869592 4.950120 5.679293 37 H 8.625052 6.510592 6.806987 6.303874 7.043738 38 H 10.114044 8.304094 8.555268 8.274768 8.862246 39 H 8.648613 7.269355 6.960585 7.081615 7.203328 40 H 6.857415 5.126947 4.641899 4.613481 4.772134 41 H 3.893022 3.818178 2.738816 3.875533 3.820465 42 H 5.345603 6.097972 5.430693 6.173529 6.109564 43 H 4.877136 5.043948 4.688095 5.085036 5.399726 44 H 2.739813 1.091309 2.188556 2.812827 4.236296 45 H 3.312783 1.091497 2.178737 2.764242 4.187534 46 H 5.995614 4.196729 2.768767 2.164384 1.091919 47 H 6.786049 4.711300 3.502286 2.170087 1.092080 48 H 5.787712 4.240021 2.811286 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737537 6.609163 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715906 3.024818 2.502026 3.721409 1.400894 22 C 5.973022 4.402657 3.774264 2.455102 2.421011 23 C 6.315638 5.195995 4.264347 1.438328 2.790114 24 C 5.539663 4.938893 3.764966 2.455422 2.420930 25 C 4.155423 3.758402 2.487088 3.722705 1.400266 26 C 3.861098 6.236585 5.760363 10.324586 6.780057 27 C 4.887742 7.254512 6.588927 10.604576 7.422732 28 C 6.137823 8.539379 7.938890 11.952572 8.804184 29 C 6.574855 8.973962 8.562235 12.974729 9.576885 30 C 5.853880 8.177505 7.947016 12.754517 9.093683 31 C 4.505686 6.812049 6.585292 11.493604 7.752665 32 H 6.794391 8.027915 7.129949 8.996389 7.234698 33 H 5.689547 7.596753 7.198251 11.304592 8.074369 34 H 2.498512 4.254642 3.238597 7.131605 3.837378 35 H 2.120639 4.258131 4.328279 9.804370 5.703436 36 H 3.489110 1.079825 2.209507 6.601056 2.936011 37 H 4.817914 2.735735 2.724553 4.588809 2.160536 38 H 6.862121 5.069348 4.649797 2.672808 3.405717 39 H 6.185192 5.879158 4.636419 2.673509 3.405666 40 H 3.775452 4.026352 2.685158 4.598348 2.150295 41 H 4.926457 7.183799 6.342026 9.873595 6.990621 42 H 7.640132 10.040749 9.640469 14.000257 10.650484 43 H 6.487056 8.716796 8.629860 13.627477 9.850508 44 H 3.345127 5.071568 4.942257 9.817346 6.063215 45 H 2.569442 3.921468 3.503309 8.052660 4.427173 46 H 2.756642 4.792200 4.175591 8.556157 5.070451 47 H 2.695587 4.495180 4.396654 9.427685 5.582075 48 H 3.437607 5.711946 5.400002 10.231260 6.522200 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428474 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039698 9.088891 9.052711 7.960443 6.744956 27 C 8.742983 9.662097 9.429789 8.224140 7.130914 28 C 10.124846 11.048127 10.798518 9.574726 8.501731 29 C 10.856419 11.878740 11.758057 10.592748 9.439705 30 C 10.305045 11.424549 11.465021 10.395856 9.157460 31 C 8.941642 10.082128 10.177894 9.157429 7.889930 32 H 8.031662 8.485565 8.196336 7.411136 6.896042 33 H 9.086049 10.059221 10.122948 9.227793 8.162451 34 H 5.161038 6.046579 5.877830 4.761856 3.580759 35 H 6.797578 8.069323 8.395013 7.546213 6.170060 36 H 2.925183 4.245389 5.260725 5.278619 4.282392 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875633 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332249 9.136734 8.770685 7.509936 6.517896 42 H 11.935841 12.948634 12.801986 11.617391 10.484464 43 H 11.011481 12.183018 12.309360 11.289494 10.019134 44 H 7.008721 8.169521 8.490018 7.733574 6.498930 45 H 5.361576 6.453531 6.740581 6.028577 4.845799 46 H 6.427429 7.413059 7.282436 6.126857 4.895371 47 H 6.781933 7.935310 8.076672 7.110710 5.798488 48 H 7.826854 8.927777 8.917598 7.806797 6.524819 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540762 5.471670 6.257564 7.030356 7.084586 33 H 3.038485 3.522521 3.890532 3.874904 3.430507 34 H 3.200153 3.616441 5.002471 5.883955 5.639437 35 H 2.741853 4.021309 4.968899 5.020345 4.064575 36 H 7.287548 8.328408 9.606748 10.007809 9.164819 37 H 8.326333 9.168258 10.531918 11.147208 10.472162 38 H 10.062376 10.680527 12.066678 12.865776 12.364965 39 H 8.198381 8.280113 9.582932 10.695531 10.638759 40 H 5.936245 6.206519 7.557950 8.548035 8.358898 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166664 1.083613 44 H 2.743355 3.986071 4.912564 4.963865 4.030671 45 H 3.457080 4.471203 5.688122 6.112648 5.416164 46 H 3.348595 3.696519 4.803839 5.520228 5.293095 47 H 4.008415 4.732347 5.658978 5.992657 5.437894 48 H 2.668314 3.178569 3.940603 4.284062 3.914598 31 32 33 34 35 31 C 0.000000 32 H 6.387112 0.000000 33 H 2.975619 4.164453 0.000000 34 H 4.435081 4.943896 4.908532 0.000000 35 H 2.795157 7.125466 4.727480 3.521262 0.000000 36 H 7.803598 8.848416 8.522567 5.294945 5.201030 37 H 9.090480 8.495967 9.251883 5.689615 6.804103 38 H 11.009094 9.252741 10.899738 7.070262 8.938491 39 H 9.472662 7.447847 9.512711 5.041711 8.089527 40 H 7.147445 6.504778 7.574875 2.790660 5.628687 41 H 3.371744 5.127952 4.106736 3.184375 4.515702 42 H 3.388299 7.790170 4.636830 6.936791 6.027323 43 H 2.134360 7.878990 3.949436 6.557289 4.532514 44 H 2.796470 5.164342 2.700427 3.627724 2.583757 45 H 4.097984 4.600119 3.801253 2.521763 3.093844 46 H 4.290354 7.312739 6.170763 2.632711 3.062786 47 H 4.443583 8.541665 6.760774 3.904564 2.515627 48 H 3.114257 7.776420 5.645521 3.731970 2.484138 36 37 38 39 40 36 H 0.000000 37 H 2.306177 0.000000 38 H 4.709968 2.464869 0.000000 39 H 6.292949 4.959580 4.301173 0.000000 40 H 4.751900 4.297531 4.959421 2.479880 0.000000 41 H 8.260565 8.870296 10.178175 7.461133 5.545971 42 H 11.070022 12.230309 13.939951 11.681319 9.573516 43 H 9.652072 11.092728 13.090099 11.586782 9.265026 44 H 5.958068 7.007014 8.971806 8.262558 6.071549 45 H 4.827711 5.469947 7.274736 6.601215 4.537717 46 H 5.805240 6.863075 8.440598 6.354971 4.010079 47 H 5.388742 6.970701 8.869172 7.527302 5.132170 48 H 6.710777 8.106393 9.919723 8.072612 5.681685 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479966 5.961035 4.502694 0.000000 45 H 4.552119 7.167962 6.064812 1.778415 0.000000 46 H 3.525003 6.483663 6.129864 4.755635 4.375154 47 H 4.897464 6.913621 6.022619 4.918734 4.847409 48 H 3.518083 5.187039 4.626094 4.443801 4.750877 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361364 0.0722606 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9200095411 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000023 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 622. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1278 224. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 622. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 1278 224. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 -0.000000166 -0.000003385 -0.000001518 2 9 -0.000001067 -0.000001409 -0.000000284 3 9 0.000001247 0.000003450 0.000001195 4 8 0.000000458 0.000001023 0.000000196 5 7 -0.000002142 0.000000690 0.000001203 6 7 -0.000002490 0.000001551 0.000001290 7 7 -0.000003263 0.000002384 0.000002063 8 7 0.000000582 -0.000000926 -0.000000473 9 7 0.000001186 0.000001228 0.000000155 10 6 -0.000002994 0.000002633 0.000002109 11 6 -0.000002832 0.000001521 0.000001620 12 6 -0.000001444 -0.000000058 0.000000403 13 6 -0.000000019 -0.000000166 0.000000089 14 6 0.000000722 -0.000001061 -0.000000824 15 6 0.000002123 -0.000000933 -0.000001060 16 6 0.000000669 -0.000002011 -0.000000851 17 6 0.000000119 -0.000003151 -0.000001358 18 6 0.000000562 -0.000001719 -0.000001247 19 6 0.000001190 0.000000680 0.000000036 20 6 0.000000571 -0.000001138 -0.000000701 21 6 0.000000047 -0.000001791 -0.000000833 22 6 0.000000132 -0.000001143 -0.000000593 23 6 0.000000954 0.000000050 -0.000000246 24 6 0.000001407 0.000000772 -0.000000179 25 6 0.000001226 0.000000157 -0.000000370 26 6 0.000000032 0.000000546 0.000000242 27 6 0.000000691 0.000001732 0.000000595 28 6 0.000000882 0.000002222 0.000000576 29 6 0.000000233 0.000001490 0.000000639 30 6 -0.000000304 0.000000227 0.000000257 31 6 -0.000000419 -0.000000184 -0.000000094 32 1 -0.000003185 0.000003302 0.000002486 33 1 -0.000002863 0.000001006 0.000001315 34 1 0.000000548 0.000000633 0.000000094 35 1 0.000000174 -0.000001907 -0.000000958 36 1 -0.000000108 -0.000003850 -0.000001698 37 1 -0.000000504 -0.000002748 -0.000001074 38 1 -0.000000184 -0.000001687 -0.000000662 39 1 0.000002002 0.000001711 0.000000157 40 1 0.000001683 0.000000616 -0.000000218 41 1 0.000001089 0.000002362 0.000000768 42 1 0.000000365 0.000001875 0.000000751 43 1 -0.000000740 -0.000000382 0.000000085 44 1 -0.000002103 -0.000001003 0.000000203 45 1 -0.000001711 -0.000000668 0.000000245 46 1 0.000002656 -0.000000165 -0.000000879 47 1 0.000002660 -0.000001789 -0.000001632 48 1 0.000002325 -0.000000591 -0.000001019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003850 RMS 0.000001448 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 0.000000075 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= 6.64D-11 DEPred=-1.22D-11 R=-5.45D+00 Trust test=-5.45D+00 RLast= 9.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00204 0.00307 0.00342 0.00554 0.00700 Eigenvalues --- 0.00862 0.01022 0.01317 0.01495 0.01648 Eigenvalues --- 0.01750 0.01832 0.01930 0.02101 0.02112 Eigenvalues --- 0.02153 0.02162 0.02195 0.02200 0.02205 Eigenvalues --- 0.02212 0.02220 0.02227 0.02234 0.02243 Eigenvalues --- 0.02268 0.02276 0.02287 0.02338 0.02474 Eigenvalues --- 0.02491 0.02807 0.03203 0.03739 0.04586 Eigenvalues --- 0.04886 0.05168 0.05396 0.05508 0.05599 Eigenvalues --- 0.05668 0.06044 0.06678 0.06824 0.07035 Eigenvalues --- 0.07976 0.08247 0.08717 0.09532 0.12767 Eigenvalues --- 0.15027 0.15688 0.15949 0.15984 0.15987 Eigenvalues --- 0.16002 0.16005 0.16005 0.16012 0.16014 Eigenvalues --- 0.16048 0.16089 0.16276 0.17225 0.17754 Eigenvalues --- 0.18969 0.20197 0.21973 0.22034 0.22218 Eigenvalues --- 0.22971 0.22995 0.23458 0.23813 0.24209 Eigenvalues --- 0.24499 0.24660 0.24961 0.24975 0.25001 Eigenvalues --- 0.25176 0.25733 0.25913 0.26423 0.28041 Eigenvalues --- 0.29380 0.29564 0.30240 0.31245 0.31700 Eigenvalues --- 0.33340 0.34317 0.34531 0.34644 0.34686 Eigenvalues --- 0.34770 0.35022 0.35045 0.35456 0.35492 Eigenvalues --- 0.35517 0.35549 0.35571 0.35601 0.35704 Eigenvalues --- 0.35759 0.35879 0.36119 0.36500 0.38192 Eigenvalues --- 0.38528 0.39954 0.40565 0.42587 0.42705 Eigenvalues --- 0.43315 0.44137 0.45838 0.46290 0.46714 Eigenvalues --- 0.46977 0.47136 0.47388 0.47807 0.47862 Eigenvalues --- 0.48120 0.49497 0.50525 0.52619 0.52842 Eigenvalues --- 0.53515 0.54115 0.54491 0.56867 0.60117 Eigenvalues --- 0.65158 0.68757 1.31058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-1.17211022D-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= 2.04242965D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004491 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 0.00000 0.00000 3.27812 R2 3.24509 -0.00000 0.00000 0.00000 0.00000 3.24509 R3 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R4 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 -0.00000 0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 -0.00000 0.00000 0.00000 0.00000 1.84069 R7 2.54744 -0.00000 0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 0.00000 0.00000 0.00000 0.00000 2.54279 R9 2.73856 -0.00000 0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R11 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 -0.00000 0.00000 -0.00000 -0.00000 2.45928 R14 2.61010 -0.00000 0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 -0.00000 0.00000 -0.00000 -0.00000 2.18792 R16 2.04213 0.00000 0.00000 -0.00000 -0.00000 2.04213 R17 2.04379 0.00000 0.00000 0.00000 0.00000 2.04379 R18 2.92940 0.00000 0.00000 0.00000 0.00000 2.92940 R19 2.06227 0.00000 0.00000 -0.00000 -0.00000 2.06227 R20 2.06263 0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.94809 -0.00000 0.00000 -0.00000 -0.00000 2.94808 R22 2.87996 0.00000 0.00000 0.00000 0.00000 2.87996 R23 2.89993 -0.00000 0.00000 0.00000 0.00000 2.89993 R24 2.84705 0.00000 0.00000 0.00000 0.00000 2.84705 R25 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 R26 2.06343 0.00000 0.00000 0.00000 0.00000 2.06343 R27 2.06373 0.00000 0.00000 -0.00000 -0.00000 2.06373 R28 2.06416 0.00000 0.00000 -0.00000 -0.00000 2.06416 R29 2.58320 0.00000 0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R31 2.78605 -0.00000 0.00000 -0.00000 -0.00000 2.78605 R32 2.71805 0.00000 0.00000 -0.00000 -0.00000 2.71805 R33 2.64731 0.00000 0.00000 0.00000 0.00000 2.64731 R34 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R35 2.61895 0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04983 0.00000 0.00000 -0.00000 -0.00000 2.04983 R37 2.64540 0.00000 0.00000 0.00000 0.00000 2.64540 R38 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R39 2.64358 0.00000 0.00000 -0.00000 -0.00000 2.64358 R40 2.62105 0.00000 0.00000 0.00000 0.00000 2.62105 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63477 0.00000 0.00000 -0.00000 -0.00000 2.63477 R44 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R45 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R46 2.04525 0.00000 0.00000 0.00000 0.00000 2.04525 R47 2.61831 -0.00000 0.00000 -0.00000 -0.00000 2.61831 R48 2.62919 -0.00000 0.00000 0.00000 0.00000 2.62919 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61670 -0.00000 0.00000 -0.00000 -0.00000 2.61669 R51 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 A1 1.56220 -0.00000 0.00000 -0.00000 -0.00000 1.56220 A2 1.87019 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000240 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-4.002969D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963087 7.943562 6.660911 2 9 0 -2.017611 10.800415 2.891153 3 9 0 2.343897 9.541002 -0.062693 4 8 0 1.107453 8.410642 4.434427 5 7 0 1.136184 11.165344 5.059634 6 7 0 2.178887 10.894536 5.869982 7 7 0 2.712463 12.542334 4.419277 8 7 0 -0.481846 7.355716 6.489847 9 7 0 3.710826 4.230128 12.044775 10 6 0 3.096973 11.744459 5.450729 11 6 0 1.473385 12.143661 4.199520 12 6 0 -0.086373 10.390963 5.135934 13 6 0 -0.045359 9.171860 4.179308 14 6 0 -1.329342 8.305130 4.363567 15 6 0 -1.300591 7.076346 3.444767 16 6 0 -1.461631 7.858335 5.796292 17 6 0 -2.194872 7.254186 8.033309 18 6 0 -0.875573 7.013282 7.768693 19 6 0 2.937385 4.703063 11.324621 20 6 0 0.107867 6.426488 8.697197 21 6 0 -0.142432 6.376737 10.074651 22 6 0 0.779859 5.809638 10.939789 23 6 0 1.975718 5.289897 10.430412 24 6 0 2.242123 5.342231 9.058088 25 6 0 1.310327 5.908406 8.200783 26 6 0 0.057522 9.665801 2.741240 27 6 0 1.171714 9.358311 1.961506 28 6 0 1.260250 9.850188 0.668256 29 6 0 0.278749 10.647986 0.102641 30 6 0 -0.837662 10.961003 0.871653 31 6 0 -0.925914 10.468074 2.162627 32 1 0 4.074926 11.795092 5.907725 33 1 0 0.791994 12.527157 3.452301 34 1 0 0.984161 7.984344 5.301517 35 1 0 -2.195676 8.924112 4.116290 36 1 0 -2.751533 7.048748 8.935498 37 1 0 -1.056153 6.799109 10.478804 38 1 0 0.585187 5.774194 12.005608 39 1 0 3.171221 4.938611 8.671794 40 1 0 1.505931 5.946724 7.135462 41 1 0 1.964063 8.743432 2.368293 42 1 0 0.391086 11.011762 -0.911538 43 1 0 -1.638631 11.581050 0.486675 44 1 0 -0.933284 11.037685 4.900463 45 1 0 -0.173283 10.049963 6.169148 46 1 0 -0.411270 6.478200 3.653618 47 1 0 -2.187207 6.460206 3.608844 48 1 0 -1.280182 7.382900 2.396561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823547 0.000000 3 F 8.713366 5.416095 0.000000 4 O 4.663120 4.225959 4.799020 0.000000 5 N 5.454172 3.844724 5.507748 2.824905 0.000000 6 N 5.981113 5.147123 6.087356 3.062436 1.348046 7 N 7.641040 5.267167 5.406653 4.432513 2.188793 8 N 2.555657 5.212977 7.462981 2.804192 4.379132 9 N 9.344340 12.640113 13.291525 9.064858 10.174389 10 C 7.255045 5.796690 5.984995 4.013153 2.081592 11 C 6.586468 3.962725 5.069328 3.758260 1.345588 12 C 4.073182 2.989376 5.801238 2.416403 1.449184 13 C 4.022462 2.863793 4.882559 1.404818 2.478911 14 C 2.842120 2.977946 5.883182 2.440107 3.839812 15 C 3.722840 3.832662 5.626641 2.925482 5.026487 16 C 1.734704 4.171904 7.186175 2.959714 4.269381 17 C 1.717227 6.248914 9.559037 5.019431 5.935978 18 C 2.539747 6.279890 8.836569 4.123388 5.350307 19 C 8.189420 11.526190 12.386638 8.035519 9.179077 20 C 3.984813 7.573575 9.562201 4.807000 6.061853 21 C 4.697303 8.642214 10.906885 6.124631 7.050959 22 C 6.072238 9.874929 11.722794 7.013721 7.961581 23 C 6.755950 10.156422 11.327519 6.815040 8.004433 24 C 6.293456 9.271903 10.041348 5.663997 7.149781 25 C 4.977463 7.949786 9.085651 4.526343 6.126381 26 C 5.239657 2.369810 3.620101 2.354710 2.964303 27 C 6.417359 3.621561 2.346224 2.649065 3.586785 28 C 7.575204 4.072908 1.343195 4.034809 4.585763 29 C 7.799636 3.615565 2.348954 4.945385 5.057137 30 C 6.865704 2.344451 3.607177 4.793868 4.634330 31 C 5.545971 1.353885 4.062410 3.678136 3.623684 32 H 8.058238 6.870815 6.612357 4.736138 3.122826 33 H 6.738335 3.345207 4.866283 4.243793 2.134601 34 H 4.174970 4.769774 5.748636 0.974052 3.193803 35 H 2.832930 2.247928 6.200982 3.357905 4.124841 36 H 2.453404 7.151765 10.636831 6.083269 6.861707 37 H 4.418425 8.631761 11.410586 6.619118 7.296421 38 H 6.772163 10.728967 12.764238 8.034077 8.809917 39 H 7.120612 9.731420 9.907458 5.854009 7.480727 40 H 4.917793 7.347641 8.089156 3.677672 5.628478 41 H 6.583553 4.512016 2.586519 2.261292 3.714076 42 H 8.832118 4.506323 2.587884 5.988184 6.019439 43 H 7.287433 2.556273 4.508229 5.759965 5.365106 44 H 4.097911 2.295515 6.132935 3.359040 2.079502 45 H 3.530122 3.835358 6.740258 2.708673 2.046900 46 H 4.207477 4.673674 5.548213 2.578859 5.132330 47 H 3.481012 4.402415 6.595634 3.916704 5.940374 48 H 4.618570 3.530981 4.882548 3.303022 5.218972 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470680 6.433653 0.000000 9 N 9.213536 11.324209 7.629221 0.000000 10 C 1.319479 1.359539 5.757498 10.016158 0.000000 11 C 2.201929 1.320056 5.656231 11.365658 2.088283 12 C 2.433889 3.602149 3.346970 10.005333 3.473433 13 C 3.282265 4.361567 2.971110 10.019741 4.255471 14 C 4.613240 5.856039 2.478045 10.050368 5.709919 15 C 5.706750 6.850642 3.165581 10.352554 6.719652 16 C 4.741024 6.423323 1.301393 8.886041 6.000186 17 C 6.087848 8.068932 2.308038 7.753326 7.405126 18 C 5.291404 7.393443 1.381205 6.860458 6.598341 19 C 8.286299 10.449332 6.488663 1.157800 9.171114 20 C 5.678532 7.904941 2.466499 5.386241 6.910508 21 C 6.593806 8.840151 3.731544 4.830829 7.790176 22 C 7.315491 9.569808 4.876909 3.508050 8.409571 23 C 7.228470 9.448512 5.082841 2.596128 8.228962 24 C 6.402820 8.577952 4.250880 3.509154 7.398129 25 C 5.572120 7.763683 2.869476 4.832731 6.694357 26 C 3.974796 4.258987 4.436154 11.377562 4.571697 27 C 4.318630 4.307267 5.220204 11.593863 4.644890 28 C 5.384469 4.840117 6.568731 12.923451 5.462038 29 C 6.077296 5.305174 7.225923 13.985086 6.143834 30 C 5.838431 5.262094 6.684969 13.814199 6.087947 31 C 4.854497 4.757395 5.348721 12.572517 5.350177 32 H 2.099379 2.151779 6.388357 9.748058 1.080648 33 H 3.230186 2.150226 6.131327 12.295970 3.149486 34 H 3.196833 4.953852 1.989090 8.185375 4.315635 35 H 5.108308 6.105175 3.321273 10.944457 6.143877 36 H 6.963944 8.968332 3.350659 7.705473 8.270329 37 H 6.962705 9.159966 4.068343 5.637022 8.184527 38 H 8.148846 10.386791 5.836385 3.486445 9.215181 39 H 6.656420 8.724160 4.893689 3.488570 7.529963 40 H 5.151228 7.234325 2.520582 5.648860 6.243674 41 H 4.115243 4.381587 4.989533 10.819214 4.448715 42 H 7.014199 6.012407 8.301156 14.995908 6.952490 43 H 6.635113 5.943184 7.431667 14.705183 6.862542 44 H 3.262831 3.973283 4.035696 10.906502 4.128595 45 H 2.517043 4.195413 2.730756 9.136726 3.752601 46 H 5.578997 6.864231 2.969716 9.615457 6.578059 47 H 6.621087 7.852124 3.465598 10.532092 7.696650 48 H 6.030041 6.830253 4.170501 11.310976 6.892795 11 12 13 14 15 11 C 0.000000 12 C 2.526196 0.000000 13 C 3.337454 1.550170 0.000000 14 C 4.755682 2.547984 1.560059 0.000000 15 C 5.826000 3.914212 2.550751 1.534577 0.000000 16 C 5.433969 2.956621 2.519089 1.506595 2.483367 17 C 7.215332 4.762344 4.811569 3.914158 4.678256 18 C 6.676630 4.354651 4.269941 3.670104 4.345221 19 C 10.405425 8.932814 8.939933 8.923907 9.256619 20 C 7.401339 5.332672 5.288844 4.937126 5.476685 21 C 8.389604 6.364596 6.525121 6.143610 6.766546 22 C 9.275347 7.444705 7.595369 7.343222 7.880874 23 C 9.276338 7.635744 7.630904 7.538014 7.919901 24 C 8.393813 6.804034 6.610682 6.600959 6.860564 25 C 7.410473 5.606906 5.353530 5.237974 5.549834 26 C 3.204846 2.506217 1.524008 2.531158 3.007440 27 C 3.585790 3.567372 2.536667 3.624137 3.676917 28 C 4.216073 4.697444 3.806866 4.769540 4.686270 29 C 4.522015 5.053060 4.347782 5.121565 5.140111 30 C 4.220701 4.367319 3.843093 4.414621 4.682497 31 C 3.565552 3.090523 2.553929 3.112109 3.645283 32 H 3.131690 4.459109 5.181267 6.615918 7.564979 33 H 1.081526 2.858229 3.533797 4.812067 5.838691 34 H 4.330550 2.639181 1.931181 2.516932 3.080920 35 H 4.882053 2.764143 2.165459 1.093078 2.160176 36 H 8.138646 5.719280 5.869610 4.950119 5.679271 37 H 8.625093 6.510619 6.807004 6.303877 7.043741 38 H 10.114051 8.304093 8.555273 8.274772 8.862266 39 H 8.648505 7.269276 6.960547 7.081620 7.203390 40 H 6.857321 5.126871 4.641859 4.613486 4.772194 41 H 3.893035 3.818178 2.738815 3.875531 3.820463 42 H 5.345604 6.097973 5.430694 6.173529 6.109555 43 H 4.877129 5.043948 4.688096 5.085036 5.399716 44 H 2.739810 1.091309 2.188557 2.812824 4.236292 45 H 3.312782 1.091497 2.178737 2.764243 4.187537 46 H 5.995614 4.196729 2.768762 2.164383 1.091920 47 H 6.786051 4.711301 3.502286 2.170088 1.092080 48 H 5.787714 4.240022 2.811290 2.173025 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430408 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737538 6.609163 5.702665 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715907 3.024816 2.502025 3.721408 1.400894 22 C 5.973022 4.402655 3.774263 2.455102 2.421012 23 C 6.315640 5.195994 4.264348 1.438328 2.790115 24 C 5.539664 4.938894 3.764967 2.455423 2.420930 25 C 4.155424 3.758403 2.487089 3.722705 1.400266 26 C 3.861101 6.236598 5.760364 10.324573 6.780052 27 C 4.887742 7.254518 6.588927 10.604568 7.422728 28 C 6.137823 8.539385 7.938890 11.952564 8.804181 29 C 6.574857 8.973972 8.562236 12.974718 9.576881 30 C 5.853884 8.177520 7.947018 12.754503 9.093679 31 C 4.505692 6.812066 6.585294 11.493588 7.752660 32 H 6.794404 8.027970 7.129961 8.996312 7.234682 33 H 5.689553 7.596790 7.198252 11.304538 8.074350 34 H 2.498515 4.254652 3.238599 7.131596 3.837375 35 H 2.120639 4.258132 4.328278 9.804367 5.703433 36 H 3.489110 1.079825 2.209507 6.601056 2.936012 37 H 4.817914 2.735731 2.724552 4.588808 2.160536 38 H 6.862121 5.069346 4.649797 2.672808 3.405717 39 H 6.185193 5.879159 4.636420 2.673509 3.405666 40 H 3.775455 4.026355 2.685161 4.598348 2.150296 41 H 4.926455 7.183801 6.342024 9.873589 6.990617 42 H 7.640134 10.040759 9.640470 14.000247 10.650480 43 H 6.487061 8.716813 8.629863 13.627461 9.850504 44 H 3.345135 5.071606 4.942256 9.817297 6.063194 45 H 2.569454 3.921516 3.503311 8.052608 4.427149 46 H 2.756644 4.792190 4.175611 8.556219 5.070489 47 H 2.695581 4.495147 4.396660 9.427736 5.582099 48 H 3.437607 5.711931 5.400012 10.231308 6.522225 21 22 23 24 25 21 C 0.000000 22 C 1.385887 0.000000 23 C 2.407144 1.399884 0.000000 24 C 2.791004 2.428474 1.398923 0.000000 25 C 2.416862 2.791649 2.407601 1.387000 0.000000 26 C 8.039704 9.088892 9.052700 7.960420 6.744935 27 C 8.742991 9.662101 9.429782 8.224120 7.130893 28 C 10.124853 11.048132 10.798511 9.574707 8.501713 29 C 10.856425 11.878742 11.758048 10.592729 9.439687 30 C 10.305049 11.424548 11.465009 10.395835 9.157442 31 C 8.941645 10.082126 10.177881 9.157407 7.889910 32 H 8.031685 8.485564 8.196275 7.411030 6.895955 33 H 9.086052 10.059209 10.122903 9.227723 8.162391 34 H 5.161048 6.046585 5.877822 4.761832 3.580732 35 H 6.797573 8.069318 8.395009 7.546211 6.170059 36 H 2.925180 4.245386 5.260725 5.278620 4.282394 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408798 3.875633 39 H 3.875114 3.408974 2.155311 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145665 1.083807 41 H 8.332258 9.136741 8.770679 7.509916 6.517874 42 H 11.935847 12.948636 12.801977 11.617372 10.484447 43 H 11.011483 12.183016 12.309346 11.289473 10.019116 44 H 7.008717 8.169504 8.489976 7.733514 6.498877 45 H 5.361576 6.453515 6.740534 6.028507 4.845734 46 H 6.427459 7.413100 7.282493 6.126925 4.895434 47 H 6.781942 7.935331 8.076717 7.110772 5.798546 48 H 7.826872 8.927804 8.917641 7.806850 6.524866 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791772 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540762 5.471671 6.257562 7.030349 7.084578 33 H 3.038490 3.522534 3.890544 3.874910 3.430505 34 H 3.200152 3.616440 5.002471 5.883954 5.639436 35 H 2.741855 4.021311 4.968902 5.020349 4.064579 36 H 7.287564 8.328416 9.606756 10.007822 9.164837 37 H 8.326349 9.168276 10.531936 11.147224 10.472176 38 H 10.062382 10.680538 12.066689 12.865784 12.364969 39 H 8.198348 8.280081 9.582903 10.695502 10.638729 40 H 5.936211 6.206484 7.557920 8.548007 8.358871 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874755 3.381178 2.166665 1.083613 44 H 2.743357 3.986074 4.912567 4.963868 4.030675 45 H 3.457080 4.471202 5.688123 6.112649 5.416166 46 H 3.348581 3.696501 4.803819 5.520207 5.293077 47 H 4.008414 4.732345 5.658975 5.992654 5.437891 48 H 2.668312 3.178571 3.940602 4.284054 3.914586 31 32 33 34 35 31 C 0.000000 32 H 6.387107 0.000000 33 H 2.975616 4.164453 0.000000 34 H 4.435080 4.943897 4.908532 0.000000 35 H 2.795160 7.125463 4.727472 3.521263 0.000000 36 H 7.803619 8.848488 8.522617 5.294956 5.201032 37 H 9.090494 8.496034 9.251915 5.689637 6.804097 38 H 11.009097 9.252765 10.899740 7.070274 8.938485 39 H 9.472631 7.447690 9.512616 5.041675 8.089526 40 H 7.147417 6.504651 7.574793 2.790608 5.628689 41 H 3.371744 5.127958 4.106751 3.184373 4.515703 42 H 3.388299 7.790162 4.636836 6.936790 6.027327 43 H 2.134360 7.878980 3.949430 6.557288 4.532518 44 H 2.796473 5.164340 2.700423 3.627717 2.583748 45 H 4.097985 4.600119 3.801251 2.521753 3.093840 46 H 4.290339 7.312749 6.170758 2.632730 3.062786 47 H 4.443581 8.541672 6.760772 3.904576 2.515632 48 H 3.114246 7.776432 5.645519 3.731991 2.484136 36 37 38 39 40 36 H 0.000000 37 H 2.306172 0.000000 38 H 4.709964 2.464869 0.000000 39 H 6.292951 4.959580 4.301173 0.000000 40 H 4.751904 4.297531 4.959421 2.479879 0.000000 41 H 8.260568 8.870316 10.178188 7.461101 5.545932 42 H 11.070034 12.230325 13.939959 11.681291 9.573489 43 H 9.652094 11.092740 13.090101 11.586753 9.265002 44 H 5.958117 7.007034 8.971799 8.262482 6.071481 45 H 4.827769 5.469977 7.274733 6.601126 4.537631 46 H 5.805223 6.863092 8.440633 6.355051 4.010158 47 H 5.388700 6.970688 8.869184 7.527381 5.132248 48 H 6.710755 8.106397 9.919745 8.072676 5.681744 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479967 5.961039 4.502697 0.000000 45 H 4.552117 7.167962 6.064814 1.778414 0.000000 46 H 3.524988 6.483641 6.129846 4.755631 4.375159 47 H 4.897462 6.913617 6.022617 4.918731 4.847412 48 H 3.518092 5.187031 4.626079 4.443795 4.750880 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775862 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361356 0.0722609 0.0650451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9198312066 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000039 -0.000023 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2424. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1282 695. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2424. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1630 132. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000255 -0.000003385 -0.000001616 2 9 -0.000000960 -0.000001483 -0.000000334 3 9 0.000001506 0.000003396 0.000001001 4 8 0.000000608 0.000000829 0.000000560 5 7 -0.000002444 0.000001217 0.000001039 6 7 -0.000002167 0.000001598 0.000001578 7 7 -0.000003266 0.000002740 0.000002301 8 7 0.000000718 -0.000001261 -0.000000825 9 7 0.000001270 0.000001209 0.000000122 10 6 -0.000002874 0.000002306 0.000001985 11 6 -0.000002810 0.000001092 0.000001298 12 6 -0.000001684 -0.000000688 0.000000290 13 6 -0.000000164 0.000000524 -0.000000045 14 6 0.000000581 -0.000001427 -0.000000740 15 6 0.000002317 -0.000000927 -0.000001070 16 6 0.000000159 -0.000001351 -0.000000972 17 6 0.000000066 -0.000002951 -0.000001381 18 6 0.000000418 -0.000001797 -0.000000823 19 6 0.000001065 0.000000659 0.000000115 20 6 0.000000581 -0.000001187 -0.000000595 21 6 0.000000059 -0.000001684 -0.000000920 22 6 0.000000306 -0.000001215 -0.000000548 23 6 0.000000797 0.000000165 -0.000000294 24 6 0.000001477 0.000000704 -0.000000203 25 6 0.000001253 0.000000053 -0.000000331 26 6 0.000000088 0.000000542 0.000000193 27 6 0.000000709 0.000001815 0.000000522 28 6 0.000000559 0.000002235 0.000001089 29 6 0.000000285 0.000001498 0.000000497 30 6 -0.000000339 0.000000250 0.000000135 31 6 -0.000000443 -0.000000270 0.000000261 32 1 -0.000003196 0.000003338 0.000002488 33 1 -0.000002819 0.000001013 0.000001383 34 1 0.000000658 0.000000666 0.000000094 35 1 0.000000129 -0.000002038 -0.000000922 36 1 -0.000000022 -0.000003868 -0.000001702 37 1 -0.000000485 -0.000002696 -0.000001071 38 1 -0.000000172 -0.000001636 -0.000000693 39 1 0.000001959 0.000001664 0.000000149 40 1 0.000001650 0.000000604 -0.000000282 41 1 0.000001054 0.000002424 0.000000697 42 1 0.000000335 0.000001891 0.000000729 43 1 -0.000000773 -0.000000377 0.000000041 44 1 -0.000002055 -0.000001005 0.000000144 45 1 -0.000001712 -0.000000630 0.000000220 46 1 0.000002543 -0.000000174 -0.000000949 47 1 0.000002639 -0.000001763 -0.000001639 48 1 0.000002339 -0.000000621 -0.000000980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003868 RMS 0.000001446 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 0.000000078 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= -1.59D-11 DEPred=-4.00D-11 R= 3.98D-01 Trust test= 3.98D-01 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00204 0.00307 0.00342 0.00554 0.00700 Eigenvalues --- 0.00862 0.01022 0.01317 0.01495 0.01648 Eigenvalues --- 0.01750 0.01832 0.01930 0.02101 0.02112 Eigenvalues --- 0.02153 0.02162 0.02195 0.02200 0.02205 Eigenvalues --- 0.02212 0.02220 0.02227 0.02234 0.02243 Eigenvalues --- 0.02268 0.02276 0.02287 0.02338 0.02474 Eigenvalues --- 0.02491 0.02807 0.03203 0.03739 0.04586 Eigenvalues --- 0.04886 0.05168 0.05396 0.05508 0.05599 Eigenvalues --- 0.05668 0.06044 0.06678 0.06824 0.07035 Eigenvalues --- 0.07976 0.08247 0.08717 0.09532 0.12767 Eigenvalues --- 0.15027 0.15688 0.15949 0.15984 0.15987 Eigenvalues --- 0.16002 0.16005 0.16005 0.16012 0.16014 Eigenvalues --- 0.16048 0.16089 0.16276 0.17225 0.17754 Eigenvalues --- 0.18969 0.20197 0.21973 0.22034 0.22218 Eigenvalues --- 0.22971 0.22995 0.23458 0.23813 0.24209 Eigenvalues --- 0.24499 0.24660 0.24961 0.24975 0.25001 Eigenvalues --- 0.25176 0.25733 0.25913 0.26423 0.28041 Eigenvalues --- 0.29380 0.29564 0.30240 0.31245 0.31700 Eigenvalues --- 0.33340 0.34317 0.34531 0.34644 0.34686 Eigenvalues --- 0.34770 0.35022 0.35045 0.35456 0.35492 Eigenvalues --- 0.35517 0.35549 0.35571 0.35601 0.35704 Eigenvalues --- 0.35759 0.35879 0.36119 0.36500 0.38192 Eigenvalues --- 0.38528 0.39954 0.40565 0.42587 0.42705 Eigenvalues --- 0.43315 0.44137 0.45838 0.46290 0.46714 Eigenvalues --- 0.46977 0.47136 0.47388 0.47807 0.47862 Eigenvalues --- 0.48120 0.49497 0.50525 0.52619 0.52842 Eigenvalues --- 0.53515 0.54115 0.54491 0.56867 0.60117 Eigenvalues --- 0.65158 0.68757 1.31058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-1.10751613D-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= 2.04242943D-03 Quartic linear search produced a step of -0.36173. Iteration 1 RMS(Cart)= 0.00001595 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27812 -0.00000 -0.00000 -0.00000 -0.00000 3.27812 R2 3.24509 0.00000 -0.00000 0.00000 0.00000 3.24509 R3 2.55847 -0.00000 -0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 0.00000 0.00000 0.00000 0.00000 2.65472 R6 1.84069 -0.00000 -0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 0.00000 0.00000 0.00000 0.00000 2.54744 R8 2.54279 -0.00000 -0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 -0.00000 -0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R12 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 0.00000 0.00000 0.00000 0.00000 2.45928 R14 2.61010 0.00000 0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 0.00000 0.00000 -0.00000 0.00000 2.18792 R16 2.04213 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1.87019 0.00000 0.00000 0.00000 0.00000 1.87019 A3 1.91396 -0.00000 -0.00000 -0.00000 -0.00000 1.91396 A4 2.11010 -0.00000 -0.00000 -0.00000 -0.00000 2.11010 A5 2.25696 0.00000 0.00000 -0.00000 0.00000 2.25696 A6 1.79034 0.00000 -0.00000 -0.00000 -0.00000 1.79034 A7 1.78701 0.00000 -0.00000 0.00000 -0.00000 1.78701 A8 1.95474 0.00000 -0.00000 0.00000 -0.00000 1.95474 A9 2.00678 -0.00000 0.00000 -0.00000 0.00000 2.00678 A10 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A11 2.15231 -0.00000 -0.00000 -0.00000 -0.00000 2.15231 A12 1.92665 0.00000 0.00000 -0.00000 0.00000 1.92665 A13 2.14307 0.00000 0.00000 0.00000 0.00000 2.14307 A14 2.21343 -0.00000 -0.00000 -0.00000 -0.00000 2.21343 A15 1.94488 0.00000 -0.00000 0.00000 -0.00000 1.94488 A16 1.90357 -0.00000 0.00000 -0.00000 -0.00000 1.90357 A17 1.85871 -0.00000 -0.00000 0.00000 -0.00000 1.85871 A18 1.93203 -0.00000 0.00000 -0.00000 -0.00000 1.93203 A19 1.91832 0.00000 0.00000 0.00000 0.00000 1.91832 A20 1.90455 0.00000 -0.00000 -0.00000 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0.00000 0.00000 2.09026 A58 2.09188 -0.00000 -0.00000 -0.00000 -0.00000 2.09188 A59 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A60 2.08712 -0.00000 -0.00000 -0.00000 -0.00000 2.08712 A61 2.09303 0.00000 0.00000 -0.00000 0.00000 2.09303 A62 2.10304 0.00000 0.00000 0.00000 0.00000 2.10304 A63 2.10460 0.00000 -0.00000 -0.00000 -0.00000 2.10460 A64 2.08331 -0.00000 -0.00000 -0.00000 -0.00000 2.08331 A65 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 A66 2.10619 0.00000 0.00000 0.00000 0.00000 2.10619 A67 2.12970 -0.00000 -0.00000 -0.00000 -0.00000 2.12969 A68 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 A69 2.08798 -0.00000 -0.00000 -0.00000 -0.00000 2.08798 A70 2.09456 0.00000 0.00000 0.00000 0.00000 2.09456 A71 2.10063 -0.00000 -0.00000 0.00000 -0.00000 2.10063 A72 2.06855 -0.00000 -0.00000 -0.00000 -0.00000 2.06855 A73 2.07361 -0.00000 -0.00000 -0.00000 -0.00000 2.07361 A74 2.14102 0.00000 0.00000 0.00000 0.00000 2.14102 A75 2.06273 -0.00000 -0.00000 -0.00000 -0.00000 2.06273 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-3.12782 D28 0.01247 -0.00000 -0.00000 0.00000 -0.00000 0.01247 D29 3.14082 -0.00000 -0.00000 -0.00000 -0.00000 3.14082 D30 0.94176 0.00000 -0.00000 -0.00000 -0.00000 0.94176 D31 3.06949 0.00000 -0.00000 -0.00000 -0.00000 3.06948 D32 -1.09817 -0.00000 -0.00000 -0.00000 -0.00000 -1.09817 D33 3.06347 0.00000 -0.00000 -0.00000 -0.00000 3.06347 D34 -1.09199 0.00000 -0.00000 -0.00000 -0.00000 -1.09199 D35 1.02354 -0.00000 -0.00000 -0.00000 -0.00000 1.02353 D36 -1.11453 0.00000 -0.00000 -0.00000 -0.00000 -1.11453 D37 1.01320 0.00000 -0.00000 -0.00000 -0.00000 1.01319 D38 3.12872 -0.00000 -0.00000 -0.00000 -0.00000 3.12872 D39 -1.00647 -0.00000 0.00000 -0.00000 0.00000 -1.00647 D40 1.11663 -0.00000 0.00000 -0.00000 0.00000 1.11663 D41 -3.10193 -0.00000 0.00000 -0.00000 0.00000 -3.10193 D42 -3.12333 -0.00000 0.00000 -0.00000 0.00000 -3.12333 D43 -1.00022 0.00000 0.00000 -0.00000 0.00000 -1.00022 D44 1.06440 -0.00000 0.00000 -0.00000 0.00000 1.06440 D45 1.05574 0.00000 0.00000 -0.00000 0.00000 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0.00000 0.00000 -3.13189 D82 0.00216 0.00000 0.00000 0.00000 0.00000 0.00216 D83 0.00832 0.00000 -0.00000 0.00000 0.00000 0.00832 D84 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D85 0.00696 -0.00000 0.00000 0.00000 0.00000 0.00697 D86 3.13916 -0.00000 -0.00000 -0.00000 -0.00000 3.13916 D87 -3.11596 -0.00000 0.00000 0.00000 0.00000 -3.11596 D88 0.01623 0.00000 -0.00000 0.00000 0.00000 0.01623 D89 3.13914 0.00000 -0.00000 -0.00000 -0.00000 3.13914 D90 0.00129 0.00000 -0.00000 -0.00000 -0.00000 0.00129 D91 0.00689 0.00000 0.00000 0.00000 0.00000 0.00689 D92 -3.13096 0.00000 0.00000 0.00000 0.00000 -3.13095 D93 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 D94 0.00238 0.00000 0.00000 0.00000 0.00000 0.00238 D95 -0.00465 0.00000 -0.00000 -0.00000 -0.00000 -0.00465 D96 3.14022 0.00000 0.00000 -0.00000 -0.00000 3.14022 D97 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D98 -3.13421 0.00000 -0.00000 0.00000 -0.00000 -3.13421 D99 3.13807 -0.00000 0.00000 -0.00000 0.00000 3.13807 D100 0.00408 0.00000 -0.00000 -0.00000 -0.00000 0.00408 D101 -3.11013 0.00000 0.00000 -0.00000 -0.00000 -3.11013 D102 0.02546 -0.00000 0.00000 -0.00000 -0.00000 0.02546 D103 0.00023 0.00000 -0.00000 -0.00000 -0.00000 0.00023 D104 3.13583 -0.00000 -0.00000 -0.00000 -0.00000 3.13583 D105 -0.02050 -0.00000 0.00000 0.00000 0.00000 -0.02050 D106 3.10838 0.00000 0.00000 0.00000 0.00000 3.10838 D107 -3.13041 -0.00000 0.00000 0.00000 0.00000 -3.13041 D108 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D109 3.14065 -0.00000 -0.00000 0.00000 0.00000 3.14065 D110 0.00121 -0.00000 -0.00000 0.00000 -0.00000 0.00121 D111 0.00507 0.00000 -0.00000 0.00000 -0.00000 0.00507 D112 -3.13437 -0.00000 -0.00000 -0.00000 -0.00000 -3.13437 D113 -3.14079 0.00000 0.00000 -0.00000 0.00000 -3.14079 D114 -0.00006 0.00000 0.00000 -0.00000 -0.00000 -0.00006 D115 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D116 3.13938 0.00000 0.00000 0.00000 0.00000 3.13938 D117 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 3.14050 0.00000 -0.00000 -0.00000 -0.00000 3.14050 D119 -3.14066 0.00000 0.00000 -0.00000 0.00000 -3.14066 D120 -0.00021 0.00000 -0.00000 -0.00000 -0.00000 -0.00021 D121 3.13044 0.00000 -0.00000 0.00000 -0.00000 3.13044 D122 0.00140 -0.00000 -0.00000 -0.00000 -0.00000 0.00140 D123 -0.01003 0.00000 -0.00000 0.00000 -0.00000 -0.01003 D124 -3.13907 -0.00000 -0.00000 -0.00000 -0.00000 -3.13907 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 0.000016 0.000004 NO Predicted change in Energy=-2.271867D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963079 7.943582 6.660917 2 9 0 -2.017617 10.800402 2.891146 3 9 0 2.343907 9.541010 -0.062686 4 8 0 1.107456 8.410651 4.434433 5 7 0 1.136174 11.165353 5.059634 6 7 0 2.178875 10.894549 5.869986 7 7 0 2.712452 12.542344 4.419279 8 7 0 -0.481845 7.355712 6.489847 9 7 0 3.710821 4.230101 12.044764 10 6 0 3.096961 11.744471 5.450734 11 6 0 1.473376 12.143668 4.199518 12 6 0 -0.086381 10.390968 5.135931 13 6 0 -0.045359 9.171863 4.179309 14 6 0 -1.329338 8.305127 4.363566 15 6 0 -1.300578 7.076340 3.444772 16 6 0 -1.461628 7.858338 5.796294 17 6 0 -2.194866 7.254206 8.033316 18 6 0 -0.875569 7.013288 7.768695 19 6 0 2.937381 4.703042 11.324614 20 6 0 0.107868 6.426487 8.697197 21 6 0 -0.142420 6.376753 10.074654 22 6 0 0.779868 5.809647 10.939789 23 6 0 1.975715 5.289883 10.430407 24 6 0 2.242110 5.342201 9.058080 25 6 0 1.310316 5.908382 8.200778 26 6 0 0.057523 9.665801 2.741240 27 6 0 1.171720 9.358317 1.961510 28 6 0 1.260256 9.850192 0.668259 29 6 0 0.278751 10.647982 0.102639 30 6 0 -0.837664 10.960993 0.871647 31 6 0 -0.925916 10.468067 2.162622 32 1 0 4.074913 11.795107 5.907732 33 1 0 0.791987 12.527161 3.452297 34 1 0 0.984164 7.984353 5.301524 35 1 0 -2.195675 8.924103 4.116285 36 1 0 -2.751524 7.048776 8.935508 37 1 0 -1.056132 6.799143 10.478810 38 1 0 0.585205 5.774217 12.005610 39 1 0 3.171199 4.938562 8.671783 40 1 0 1.505912 5.946688 7.135455 41 1 0 1.964072 8.743444 2.368300 42 1 0 0.391088 11.011756 -0.911540 43 1 0 -1.638636 11.581034 0.486667 44 1 0 -0.933293 11.037687 4.900455 45 1 0 -0.173295 10.049971 6.169146 46 1 0 -0.411256 6.478198 3.653628 47 1 0 -2.187193 6.460197 3.608847 48 1 0 -1.280166 7.382891 2.396564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823536 0.000000 3 F 8.713365 5.416095 0.000000 4 O 4.663115 4.225959 4.799022 0.000000 5 N 5.454154 3.844727 5.507747 2.824904 0.000000 6 N 5.981093 5.147125 6.087356 3.062433 1.348047 7 N 7.641022 5.267173 5.406648 4.432508 2.188793 8 N 2.555656 5.212977 7.462981 2.804193 4.379138 9 N 9.344340 12.640118 13.291522 9.064858 10.174407 10 C 7.255026 5.796694 5.984992 4.013147 2.081592 11 C 6.586452 3.962730 5.069323 3.758257 1.345587 12 C 4.073165 2.989376 5.801237 2.416402 1.449184 13 C 4.022455 2.863792 4.882559 1.404818 2.478910 14 C 2.842120 2.977944 5.883184 2.440107 3.839812 15 C 3.722850 3.832661 5.626645 2.925482 5.026487 16 C 1.734704 4.171900 7.186176 2.959713 4.269377 17 C 1.717227 6.248907 9.559036 5.019427 5.935964 18 C 2.539747 6.279888 8.836568 4.123386 5.350305 19 C 8.189420 11.526196 12.386636 8.035520 9.179094 20 C 3.984813 7.573576 9.562201 4.806999 6.061858 21 C 4.697304 8.642212 10.906879 6.124624 7.050951 22 C 6.072238 9.874929 11.722788 7.013715 7.961580 23 C 6.755950 10.156426 11.327518 6.815040 8.004447 24 C 6.293455 9.271910 10.041352 5.664004 7.149809 25 C 4.977461 7.949792 9.085656 4.526351 6.126406 26 C 5.239651 2.369810 3.620100 2.354710 2.964303 27 C 6.417357 3.621561 2.346225 2.649066 3.586784 28 C 7.575202 4.072908 1.343195 4.034810 4.585763 29 C 7.799632 3.615565 2.348954 4.945386 5.057138 30 C 6.865698 2.344451 3.607177 4.793869 4.634332 31 C 5.545964 1.353885 4.062410 3.678136 3.623686 32 H 8.058218 6.870819 6.612355 4.736133 3.122827 33 H 6.738321 3.345214 4.866277 4.243791 2.134601 34 H 4.174966 4.769774 5.748637 0.974052 3.193803 35 H 2.832929 2.247926 6.200983 3.357905 4.124843 36 H 2.453405 7.151758 10.636830 6.083264 6.861691 37 H 4.418427 8.631754 11.410576 6.619106 7.296400 38 H 6.772164 10.728965 12.764229 8.034068 8.809909 39 H 7.120611 9.731431 9.907467 5.854022 7.480766 40 H 4.917790 7.347650 8.089167 3.677690 5.628517 41 H 6.583553 4.512016 2.586519 2.261294 3.714073 42 H 8.832114 4.506323 2.587884 5.988185 6.019441 43 H 7.287426 2.556273 4.508229 5.759966 5.365109 44 H 4.097895 2.295514 6.132932 3.359040 2.079503 45 H 3.530101 3.835356 6.740258 2.708674 2.046900 46 H 4.207487 4.673674 5.548219 2.578860 5.132331 47 H 3.481029 4.402412 6.595637 3.916704 5.940373 48 H 4.618580 3.530981 4.882551 3.303021 5.218972 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470684 6.433656 0.000000 9 N 9.213555 11.324228 7.629220 0.000000 10 C 1.319479 1.359539 5.757501 10.016178 0.000000 11 C 2.201929 1.320056 5.656237 11.365676 2.088283 12 C 2.433889 3.602149 3.346977 10.005348 3.473433 13 C 3.282263 4.361566 2.971112 10.019745 4.255469 14 C 4.613238 5.856038 2.478044 10.050365 5.709917 15 C 5.706748 6.850641 3.165573 10.352539 6.719649 16 C 4.741019 6.423319 1.301393 8.886041 6.000181 17 C 6.087832 8.068918 2.308038 7.753326 7.405109 18 C 5.291399 7.393439 1.381205 6.860457 6.598336 19 C 8.286317 10.449349 6.488662 1.157800 9.171132 20 C 5.678535 7.904944 2.466499 5.386241 6.910510 21 C 6.593794 8.840140 3.731543 4.830830 7.790162 22 C 7.315487 9.569804 4.876908 3.508051 8.409565 23 C 7.228485 9.448525 5.082841 2.596128 8.228976 24 C 6.402852 8.577981 4.250880 3.509154 7.398161 25 C 5.572149 7.763709 2.869476 4.832730 6.694384 26 C 3.974796 4.258986 4.436156 11.377564 4.571696 27 C 4.318629 4.307263 5.220205 11.593862 4.644886 28 C 5.384469 4.840115 6.568731 12.923450 5.462036 29 C 6.077298 5.305176 7.225923 13.985087 6.143835 30 C 5.838434 5.262099 6.684970 13.814201 6.087951 31 C 4.854498 4.757399 5.348721 12.572520 5.350180 32 H 2.099379 2.151779 6.388359 9.748079 1.080648 33 H 3.230186 2.150226 6.131333 12.295987 3.149486 34 H 3.196830 4.953849 1.989091 8.185375 4.315630 35 H 5.108308 6.105177 3.321274 10.944457 6.143878 36 H 6.963923 8.968314 3.350659 7.705473 8.270308 37 H 6.962677 9.159940 4.068342 5.637023 8.184498 38 H 8.148832 10.386778 5.836384 3.486446 9.215165 39 H 6.656467 8.724204 4.893689 3.488568 7.530011 40 H 5.151273 7.234365 2.520583 5.648859 6.243718 41 H 4.115240 4.381579 4.989535 10.819212 4.448708 42 H 7.014201 6.012409 8.301156 14.995909 6.952492 43 H 6.635117 5.943192 7.431667 14.705187 6.862547 44 H 3.262831 3.973284 4.035704 10.906520 4.128596 45 H 2.517043 4.195413 2.730766 9.136746 3.752602 46 H 5.578994 6.864230 2.969706 9.615437 6.578056 47 H 6.621085 7.852123 3.465590 10.532075 7.696647 48 H 6.030039 6.830252 4.170494 11.310960 6.892792 11 12 13 14 15 11 C 0.000000 12 C 2.526196 0.000000 13 C 3.337452 1.550170 0.000000 14 C 4.755682 2.547984 1.560059 0.000000 15 C 5.826000 3.914212 2.550752 1.534577 0.000000 16 C 5.433966 2.956619 2.519088 1.506595 2.483368 17 C 7.215320 4.762333 4.811565 3.914158 4.678261 18 C 6.676628 4.354651 4.269940 3.670103 4.345218 19 C 10.405441 8.932829 8.939937 8.923905 9.256606 20 C 7.401343 5.332678 5.288845 4.937125 5.476678 21 C 8.389596 6.364593 6.525117 6.143608 6.766542 22 C 9.275345 7.444707 7.595367 7.343220 7.880867 23 C 9.276351 7.635757 7.630907 7.538012 7.919888 24 C 8.393839 6.804056 6.610691 6.600957 6.860547 25 C 7.410497 5.606927 5.353539 5.237972 5.549819 26 C 3.204846 2.506216 1.524008 2.531158 3.007441 27 C 3.585785 3.567371 2.536667 3.624138 3.676920 28 C 4.216069 4.697442 3.806866 4.769541 4.686272 29 C 4.522015 5.053059 4.347782 5.121564 5.140113 30 C 4.220705 4.367319 3.843092 4.414620 4.682498 31 C 3.565555 3.090522 2.553928 3.112108 3.645283 32 H 3.131690 4.459109 5.181264 6.615916 7.564975 33 H 1.081526 2.858230 3.533797 4.812069 5.838693 34 H 4.330548 2.639182 1.931182 2.516933 3.080919 35 H 4.882055 2.764144 2.165460 1.093078 2.160176 36 H 8.138631 5.719267 5.869605 4.950120 5.679277 37 H 8.625072 6.510605 6.806995 6.303875 7.043741 38 H 10.114041 8.304090 8.555268 8.274770 8.862260 39 H 8.648544 7.269306 6.960561 7.081619 7.203369 40 H 6.857357 5.126902 4.641874 4.613485 4.772174 41 H 3.893028 3.818177 2.738815 3.875533 3.820466 42 H 5.345604 6.097972 5.430694 6.173528 6.109557 43 H 4.877134 5.043948 4.688095 5.085035 5.399716 44 H 2.739811 1.091309 2.188556 2.812825 4.236293 45 H 3.312782 1.091497 2.178737 2.764242 4.187537 46 H 5.995614 4.196729 2.768764 2.164384 1.091919 47 H 6.786051 4.711301 3.502286 2.170087 1.092080 48 H 5.787714 4.240022 2.811290 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430408 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737538 6.609163 5.702665 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715906 3.024817 2.502025 3.721409 1.400894 22 C 5.973022 4.402656 3.774264 2.455102 2.421011 23 C 6.315639 5.195994 4.264347 1.438329 2.790114 24 C 5.539664 4.938893 3.764966 2.455422 2.420930 25 C 4.155424 3.758402 2.487088 3.722705 1.400266 26 C 3.861100 6.236594 5.760363 10.324575 6.780052 27 C 4.887742 7.254516 6.588926 10.604568 7.422728 28 C 6.137823 8.539383 7.938889 11.952564 8.804181 29 C 6.574856 8.973969 8.562235 12.974719 9.576881 30 C 5.853882 8.177515 7.947017 12.754506 9.093679 31 C 4.505689 6.812061 6.585293 11.493592 7.752660 32 H 6.794398 8.027952 7.129954 8.996331 7.234683 33 H 5.689552 7.596781 7.198252 11.304554 8.074356 34 H 2.498514 4.254648 3.238597 7.131597 3.837374 35 H 2.120639 4.258132 4.328278 9.804368 5.703433 36 H 3.489111 1.079825 2.209507 6.601055 2.936011 37 H 4.817913 2.735734 2.724553 4.588809 2.160536 38 H 6.862121 5.069348 4.649797 2.672808 3.405717 39 H 6.185193 5.879158 4.636420 2.673509 3.405666 40 H 3.775454 4.026352 2.685159 4.598348 2.150296 41 H 4.926456 7.183801 6.342024 9.873588 6.990616 42 H 7.640133 10.040756 9.640469 14.000248 10.650480 43 H 6.487059 8.716808 8.629861 13.627465 9.850504 44 H 3.345134 5.071598 4.942259 9.817314 6.063203 45 H 2.569450 3.921502 3.503311 8.052627 4.427158 46 H 2.756644 4.792193 4.175606 8.556201 5.070479 47 H 2.695583 4.495156 4.396658 9.427720 5.582092 48 H 3.437607 5.711935 5.400009 10.231294 6.522218 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791004 2.428474 1.398923 0.000000 25 C 2.416862 2.791649 2.407601 1.387000 0.000000 26 C 8.039699 9.088889 9.052701 7.960427 6.744942 27 C 8.742985 9.662096 9.429782 8.224125 7.130900 28 C 10.124848 11.048127 10.798511 9.574712 8.501718 29 C 10.856420 11.878739 11.758049 10.592734 9.439692 30 C 10.305045 11.424546 11.465011 10.395841 9.157448 31 C 8.941642 10.082124 10.177884 9.157414 7.889917 32 H 8.031668 8.485555 8.196289 7.411063 6.895983 33 H 9.086047 10.059209 10.122916 9.227747 8.162412 34 H 5.161041 6.046579 5.877822 4.761839 3.580741 35 H 6.797574 8.069319 8.395010 7.546211 6.170059 36 H 2.925182 4.245388 5.260724 5.278618 4.282391 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875633 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145665 1.083807 41 H 8.332252 9.136735 8.770678 7.509921 6.517881 42 H 11.935843 12.948633 12.801978 11.617378 10.484453 43 H 11.011480 12.183014 12.309349 11.289480 10.019122 44 H 7.008718 8.169509 8.489991 7.733537 6.498899 45 H 5.361574 6.453519 6.740551 6.028534 4.845760 46 H 6.427452 7.413089 7.282476 6.126904 4.895414 47 H 6.781940 7.935325 8.076702 7.110751 5.798526 48 H 7.826867 8.927796 8.917628 7.806833 6.524851 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540761 5.471668 6.257561 7.030352 7.084582 33 H 3.038490 3.522530 3.890540 3.874910 3.430509 34 H 3.200153 3.616441 5.002472 5.883955 5.639437 35 H 2.741855 4.021312 4.968902 5.020349 4.064577 36 H 7.287559 8.328414 9.606754 10.007818 9.164832 37 H 8.326340 9.168266 10.531926 11.147215 10.472168 38 H 10.062377 10.680530 12.066681 12.865777 12.364964 39 H 8.198359 8.280092 9.582912 10.695511 10.638739 40 H 5.936224 6.206497 7.557931 8.548017 8.358881 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874755 3.381178 2.166665 1.083613 44 H 2.743355 3.986071 4.912564 4.963865 4.030672 45 H 3.457080 4.471202 5.688122 6.112648 5.416165 46 H 3.348585 3.696507 4.803824 5.520211 5.293080 47 H 4.008414 4.732347 5.658977 5.992655 5.437890 48 H 2.668313 3.178573 3.940604 4.284056 3.914587 31 32 33 34 35 31 C 0.000000 32 H 6.387110 0.000000 33 H 2.975620 4.164453 0.000000 34 H 4.435080 4.943892 4.908531 0.000000 35 H 2.795159 7.125463 4.727476 3.521264 0.000000 36 H 7.803613 8.848465 8.522604 5.294952 5.201032 37 H 9.090486 8.496001 9.251898 5.689624 6.804097 38 H 11.009093 9.252746 10.899734 7.070265 8.938486 39 H 9.472642 7.447744 9.512651 5.041688 8.089526 40 H 7.147427 6.504697 7.574825 2.790628 5.628689 41 H 3.371744 5.127951 4.106744 3.184374 4.515705 42 H 3.388299 7.790166 4.636835 6.936791 6.027326 43 H 2.134360 7.878986 3.949436 6.557289 4.532516 44 H 2.796470 5.164341 2.700424 3.627719 2.583750 45 H 4.097984 4.600120 3.801251 2.521756 3.093839 46 H 4.290341 7.312744 6.170760 2.632729 3.062786 47 H 4.443580 8.541669 6.760774 3.904575 2.515630 48 H 3.114247 7.776428 5.645521 3.731989 2.484136 36 37 38 39 40 36 H 0.000000 37 H 2.306177 0.000000 38 H 4.709967 2.464869 0.000000 39 H 6.292949 4.959580 4.301173 0.000000 40 H 4.751900 4.297531 4.959421 2.479879 0.000000 41 H 8.260567 8.870305 10.178180 7.461111 5.545947 42 H 11.070031 12.230316 13.939952 11.681300 9.573499 43 H 9.652088 11.092733 13.090098 11.586763 9.265010 44 H 5.958106 7.007024 8.971800 8.262511 6.071509 45 H 4.827753 5.469962 7.274731 6.601161 4.537667 46 H 5.805228 6.863089 8.440624 6.355025 4.010132 47 H 5.388712 6.970694 8.869182 7.527354 5.132220 48 H 6.710761 8.106396 9.919739 8.072656 5.681725 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479965 5.961035 4.502695 0.000000 45 H 4.552118 7.167962 6.064812 1.778414 0.000000 46 H 3.524995 6.483646 6.129848 4.755632 4.375160 47 H 4.897465 6.913618 6.022615 4.918732 4.847411 48 H 3.518094 5.187032 4.626079 4.443796 4.750880 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775862 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361358 0.0722609 0.0650451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9199805740 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000005 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2011. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 2912 2776. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2011. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2200 1154. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000133 -0.000003368 -0.000001525 2 9 -0.000000998 -0.000001418 -0.000000326 3 9 0.000001376 0.000003415 0.000001092 4 8 0.000000557 0.000000993 0.000000274 5 7 -0.000002294 0.000000905 0.000001114 6 7 -0.000002308 0.000001535 0.000001406 7 7 -0.000003212 0.000002454 0.000002124 8 7 0.000000714 -0.000001018 -0.000000738 9 7 0.000001234 0.000001243 0.000000195 10 6 -0.000002990 0.000002583 0.000002080 11 6 -0.000002803 0.000001404 0.000001549 12 6 -0.000001602 -0.000000377 0.000000348 13 6 -0.000000105 0.000000126 0.000000027 14 6 0.000000660 -0.000001234 -0.000000710 15 6 0.000002224 -0.000000891 -0.000001055 16 6 0.000000365 -0.000001721 -0.000000947 17 6 -0.000000005 -0.000003078 -0.000001440 18 6 0.000000389 -0.000001777 -0.000000912 19 6 0.000000901 0.000000780 -0.000000215 20 6 0.000000594 -0.000001146 -0.000000675 21 6 0.000000052 -0.000001799 -0.000000723 22 6 0.000000397 -0.000001278 -0.000000655 23 6 0.000000960 0.000000072 -0.000000195 24 6 0.000001452 0.000000735 0.000000080 25 6 0.000001370 0.000000076 -0.000000361 26 6 0.000000047 0.000000532 0.000000223 27 6 0.000000698 0.000001755 0.000000562 28 6 0.000000725 0.000002232 0.000000807 29 6 0.000000262 0.000001498 0.000000573 30 6 -0.000000327 0.000000249 0.000000223 31 6 -0.000000448 -0.000000198 0.000000054 32 1 -0.000003192 0.000003305 0.000002474 33 1 -0.000002865 0.000001013 0.000001341 34 1 0.000000547 0.000000626 0.000000109 35 1 0.000000165 -0.000002001 -0.000000957 36 1 -0.000000072 -0.000003858 -0.000001700 37 1 -0.000000529 -0.000002745 -0.000001084 38 1 -0.000000210 -0.000001670 -0.000000725 39 1 0.000001949 0.000001744 0.000000142 40 1 0.000001674 0.000000636 -0.000000284 41 1 0.000001073 0.000002370 0.000000731 42 1 0.000000351 0.000001883 0.000000742 43 1 -0.000000740 -0.000000375 0.000000067 44 1 -0.000002079 -0.000000995 0.000000189 45 1 -0.000001695 -0.000000658 0.000000238 46 1 0.000002622 -0.000000180 -0.000000892 47 1 0.000002655 -0.000001778 -0.000001649 48 1 0.000002330 -0.000000601 -0.000000997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003858 RMS 0.000001446 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 0.000000067 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= -3.77D-11 DEPred=-2.27D-11 R= 1.66D+00 Trust test= 1.66D+00 RLast= 4.48D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00204 0.00307 0.00342 0.00554 0.00700 Eigenvalues --- 0.00862 0.01022 0.01317 0.01495 0.01648 Eigenvalues --- 0.01750 0.01832 0.01930 0.02101 0.02112 Eigenvalues --- 0.02153 0.02162 0.02195 0.02200 0.02205 Eigenvalues --- 0.02212 0.02220 0.02227 0.02234 0.02243 Eigenvalues --- 0.02268 0.02276 0.02287 0.02338 0.02474 Eigenvalues --- 0.02491 0.02807 0.03203 0.03739 0.04586 Eigenvalues --- 0.04886 0.05168 0.05396 0.05508 0.05599 Eigenvalues --- 0.05668 0.06044 0.06678 0.06824 0.07035 Eigenvalues --- 0.07976 0.08247 0.08717 0.09532 0.12767 Eigenvalues --- 0.15027 0.15688 0.15949 0.15984 0.15987 Eigenvalues --- 0.16002 0.16005 0.16005 0.16012 0.16014 Eigenvalues --- 0.16048 0.16089 0.16276 0.17225 0.17754 Eigenvalues --- 0.18969 0.20197 0.21973 0.22034 0.22218 Eigenvalues --- 0.22971 0.22995 0.23458 0.23813 0.24209 Eigenvalues --- 0.24499 0.24660 0.24961 0.24975 0.25001 Eigenvalues --- 0.25176 0.25733 0.25913 0.26423 0.28041 Eigenvalues --- 0.29380 0.29564 0.30240 0.31245 0.31700 Eigenvalues --- 0.33340 0.34317 0.34531 0.34644 0.34686 Eigenvalues --- 0.34770 0.35022 0.35045 0.35456 0.35492 Eigenvalues --- 0.35517 0.35549 0.35571 0.35601 0.35704 Eigenvalues --- 0.35759 0.35879 0.36119 0.36500 0.38192 Eigenvalues --- 0.38528 0.39954 0.40565 0.42587 0.42705 Eigenvalues --- 0.43315 0.44137 0.45838 0.46290 0.46714 Eigenvalues --- 0.46977 0.47136 0.47388 0.47807 0.47862 Eigenvalues --- 0.48120 0.49497 0.50525 0.52619 0.52842 Eigenvalues --- 0.53515 0.54115 0.54491 0.56867 0.60117 Eigenvalues --- 0.65158 0.68757 1.31058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-9.18130090D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04242949D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003058 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27812 -0.00000 0.00000 0.00000 0.00000 3.27812 R2 3.24509 -0.00000 0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 -0.00000 0.00000 0.00000 0.00000 2.55847 R4 2.53827 0.00000 0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 0.00000 0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 0.00000 0.00000 0.00000 0.00000 1.84069 R7 2.54744 0.00000 0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 0.00000 0.00000 0.00000 0.00000 2.54279 R9 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R11 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 0.00000 0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 0.00000 0.00000 -0.00000 -0.00000 2.45928 R14 2.61010 0.00000 0.00000 0.00000 0.00000 2.61010 R15 2.18792 0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 R17 2.04379 0.00000 0.00000 0.00000 0.00000 2.04379 R18 2.92940 -0.00000 0.00000 0.00000 0.00000 2.92940 R19 2.06227 0.00000 0.00000 -0.00000 -0.00000 2.06227 R20 2.06263 0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.94808 0.00000 0.00000 -0.00000 -0.00000 2.94808 R22 2.87996 -0.00000 0.00000 0.00000 0.00000 2.87996 R23 2.89993 -0.00000 0.00000 0.00000 0.00000 2.89993 R24 2.84705 -0.00000 0.00000 0.00000 0.00000 2.84705 R25 2.06562 -0.00000 0.00000 0.00000 0.00000 2.06562 R26 2.06343 -0.00000 0.00000 0.00000 0.00000 2.06343 R27 2.06373 0.00000 0.00000 -0.00000 -0.00000 2.06373 R28 2.06416 0.00000 0.00000 -0.00000 -0.00000 2.06416 R29 2.58320 0.00000 0.00000 0.00000 0.00000 2.58320 R30 2.04057 0.00000 0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 0.00000 0.00000 0.00000 0.00000 2.78605 R32 2.71805 -0.00000 0.00000 -0.00000 -0.00000 2.71805 R33 2.64731 0.00000 0.00000 0.00000 0.00000 2.64731 R34 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R35 2.61895 -0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04983 0.00000 0.00000 -0.00000 -0.00000 2.04983 R37 2.64540 -0.00000 0.00000 -0.00000 -0.00000 2.64540 R38 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 R39 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R40 2.62105 0.00000 0.00000 0.00000 0.00000 2.62105 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63477 0.00000 0.00000 -0.00000 -0.00000 2.63477 R44 2.63587 -0.00000 0.00000 0.00000 0.00000 2.63587 R45 2.62003 -0.00000 0.00000 0.00000 0.00000 2.62003 R46 2.04525 0.00000 0.00000 0.00000 0.00000 2.04525 R47 2.61831 0.00000 0.00000 -0.00000 -0.00000 2.61831 R48 2.62919 -0.00000 0.00000 0.00000 0.00000 2.62919 R49 2.04712 -0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61669 0.00000 0.00000 -0.00000 -0.00000 2.61669 R51 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 A1 1.56220 0.00000 0.00000 0.00000 0.00000 1.56220 A2 1.87019 -0.00000 0.00000 -0.00000 -0.00000 1.87019 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11010 -0.00000 0.00000 0.00000 0.00000 2.11010 A5 2.25696 0.00000 0.00000 0.00000 0.00000 2.25696 A6 1.79034 0.00000 0.00000 -0.00000 -0.00000 1.79034 A7 1.78701 -0.00000 0.00000 -0.00000 -0.00000 1.78701 A8 1.95474 -0.00000 0.00000 0.00000 0.00000 1.95474 A9 2.00678 0.00000 0.00000 0.00000 0.00000 2.00678 A10 2.12408 0.00000 0.00000 -0.00000 -0.00000 2.12408 A11 2.15231 -0.00000 0.00000 0.00000 0.00000 2.15231 A12 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.14307 -0.00000 0.00000 -0.00000 -0.00000 2.14307 A14 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94488 -0.00000 0.00000 0.00000 0.00000 1.94488 A16 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A17 1.85871 0.00000 0.00000 -0.00000 -0.00000 1.85871 A18 1.93203 0.00000 0.00000 0.00000 0.00000 1.93203 A19 1.91832 0.00000 0.00000 -0.00000 -0.00000 1.91832 A20 1.90455 -0.00000 0.00000 0.00000 0.00000 1.90455 A21 1.91323 -0.00000 0.00000 -0.00000 -0.00000 1.91323 A22 1.93146 -0.00000 0.00000 0.00000 0.00000 1.93146 A23 1.86668 0.00000 0.00000 -0.00000 -0.00000 1.86668 A24 1.92012 0.00000 0.00000 -0.00000 -0.00000 1.92012 A25 1.90626 -0.00000 0.00000 0.00000 0.00000 1.90626 A26 1.92525 -0.00000 0.00000 -0.00000 -0.00000 1.92525 A27 1.93770 -0.00000 0.00000 -0.00000 -0.00000 1.93770 A28 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A29 1.88702 0.00000 0.00000 -0.00000 -0.00000 1.88702 A30 1.91087 -0.00000 0.00000 -0.00000 -0.00000 1.91087 A31 1.91011 0.00000 0.00000 -0.00000 -0.00000 1.91011 A32 1.88964 -0.00000 0.00000 -0.00000 -0.00000 1.88964 A33 1.91705 0.00000 0.00000 -0.00000 -0.00000 1.91705 A34 1.92474 -0.00000 0.00000 0.00000 0.00000 1.92474 A35 1.92856 -0.00000 0.00000 0.00000 0.00000 1.92856 A36 1.90015 -0.00000 0.00000 -0.00000 -0.00000 1.90015 A37 1.89871 0.00000 0.00000 0.00000 0.00000 1.89871 A38 1.89408 0.00000 0.00000 -0.00000 -0.00000 1.89408 A39 1.98777 0.00000 0.00000 -0.00000 -0.00000 1.98776 A40 2.13580 -0.00000 0.00000 -0.00000 -0.00000 2.13580 A41 2.15944 0.00000 0.00000 0.00000 0.00000 2.15944 A42 1.92602 -0.00000 0.00000 0.00000 0.00000 1.92602 A43 2.11003 0.00000 0.00000 -0.00000 -0.00000 2.11003 A44 2.24687 -0.00000 0.00000 0.00000 0.00000 2.24687 A45 1.99397 -0.00000 0.00000 -0.00000 -0.00000 1.99397 A46 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A47 2.20435 0.00000 0.00000 0.00000 0.00000 2.20436 A48 2.11087 -0.00000 0.00000 -0.00000 -0.00000 2.11087 A49 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A50 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08159 A51 2.10532 -0.00000 0.00000 0.00000 0.00000 2.10532 A52 2.09789 -0.00000 0.00000 0.00000 0.00000 2.09789 A53 2.07982 0.00000 0.00000 -0.00000 -0.00000 2.07982 A54 2.08665 0.00000 0.00000 0.00000 0.00000 2.08665 A55 2.10323 -0.00000 0.00000 -0.00000 -0.00000 2.10323 A56 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A57 2.09026 -0.00000 0.00000 -0.00000 -0.00000 2.09026 A58 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A59 2.10104 0.00000 0.00000 -0.00000 -0.00000 2.10104 A60 2.08712 0.00000 0.00000 0.00000 0.00000 2.08712 A61 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A62 2.10304 -0.00000 0.00000 -0.00000 -0.00000 2.10304 A63 2.10460 -0.00000 0.00000 0.00000 0.00000 2.10460 A64 2.08331 -0.00000 0.00000 0.00000 0.00000 2.08331 A65 2.09525 0.00000 0.00000 -0.00000 -0.00000 2.09525 A66 2.10619 -0.00000 0.00000 -0.00000 -0.00000 2.10619 A67 2.12969 0.00000 0.00000 0.00000 0.00000 2.12969 A68 2.04686 -0.00000 0.00000 -0.00000 -0.00000 2.04686 A69 2.08798 -0.00000 0.00000 0.00000 0.00000 2.08798 A70 2.09456 0.00000 0.00000 -0.00000 -0.00000 2.09456 A71 2.10063 0.00000 0.00000 -0.00000 -0.00000 2.10063 A72 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 A73 2.07361 -0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.14102 0.00000 0.00000 -0.00000 -0.00000 2.14102 A75 2.06273 -0.00000 0.00000 0.00000 0.00000 2.06273 A76 2.09680 0.00000 0.00000 0.00000 0.00000 2.09680 A77 2.12366 0.00000 0.00000 -0.00000 -0.00000 2.12366 A78 2.07872 0.00000 0.00000 0.00000 0.00000 2.07872 A79 2.12408 -0.00000 0.00000 -0.00000 -0.00000 2.12408 A80 2.08038 -0.00000 0.00000 0.00000 0.00000 2.08038 A81 2.07886 -0.00000 0.00000 0.00000 0.00000 2.07886 A82 2.05521 0.00000 0.00000 -0.00000 -0.00000 2.05521 A83 2.14905 -0.00000 0.00000 -0.00000 -0.00000 2.14905 A84 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 A85 3.14239 -0.00000 0.00000 -0.00000 -0.00000 3.14239 D1 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D2 3.12117 -0.00000 0.00000 -0.00001 -0.00001 3.12116 D3 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D4 -3.11191 0.00000 0.00000 -0.00000 -0.00000 -3.11191 D5 1.22207 0.00000 0.00000 -0.00000 -0.00000 1.22207 D6 -0.89885 -0.00000 0.00000 -0.00000 -0.00000 -0.89885 D7 -2.99644 0.00000 0.00000 -0.00000 -0.00000 -2.99644 D8 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00661 D9 3.08373 -0.00000 0.00000 0.00000 0.00000 3.08373 D10 -0.00806 0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00000 -0.00021 D121 3.13044 -0.00000 0.00000 0.00000 0.00000 3.13044 D122 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D123 -0.01003 -0.00000 0.00000 0.00000 0.00000 -0.01003 D124 -3.13907 0.00000 0.00000 0.00000 0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.175580D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963092 7.943552 6.660907 2 9 0 -2.017607 10.800423 2.891159 3 9 0 2.343888 9.540995 -0.062699 4 8 0 1.107450 8.410637 4.434424 5 7 0 1.136192 11.165337 5.059634 6 7 0 2.178894 10.894525 5.869981 7 7 0 2.712475 12.542321 4.419276 8 7 0 -0.481848 7.355719 6.489848 9 7 0 3.710832 4.230150 12.044780 10 6 0 3.096983 11.744443 5.450728 11 6 0 1.473396 12.143653 4.199520 12 6 0 -0.086368 10.390960 5.135935 13 6 0 -0.045360 9.171858 4.179307 14 6 0 -1.329345 8.305132 4.363567 15 6 0 -1.300599 7.076349 3.444766 16 6 0 -1.461633 7.858336 5.796292 17 6 0 -2.194877 7.254176 8.033305 18 6 0 -0.875576 7.013279 7.768692 19 6 0 2.937389 4.703079 11.324625 20 6 0 0.107865 6.426489 8.697197 21 6 0 -0.142444 6.376717 10.074649 22 6 0 0.779848 5.809624 10.939788 23 6 0 1.975720 5.289908 10.430415 24 6 0 2.242136 5.342262 9.058093 25 6 0 1.310338 5.908431 8.200787 26 6 0 0.057520 9.665801 2.741240 27 6 0 1.171709 9.358307 1.961503 28 6 0 1.260245 9.850186 0.668253 29 6 0 0.278746 10.647989 0.102641 30 6 0 -0.837662 10.961010 0.871656 31 6 0 -0.925913 10.468079 2.162630 32 1 0 4.074937 11.795072 5.907722 33 1 0 0.792006 12.527152 3.452302 34 1 0 0.984158 7.984340 5.301515 35 1 0 -2.195678 8.924117 4.116292 36 1 0 -2.751540 7.048734 8.935492 37 1 0 -1.056176 6.799069 10.478799 38 1 0 0.585168 5.774164 12.005604 39 1 0 3.171244 4.938661 8.671803 40 1 0 1.505951 5.946765 7.135468 41 1 0 1.964056 8.743423 2.368286 42 1 0 0.391082 11.011765 -0.911537 43 1 0 -1.638629 11.581061 0.486682 44 1 0 -0.933278 11.037685 4.900467 45 1 0 -0.173277 10.049958 6.169149 46 1 0 -0.411280 6.478199 3.653615 47 1 0 -2.187217 6.460212 3.608842 48 1 0 -1.280191 7.382905 2.396559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823552 0.000000 3 F 8.713365 5.416095 0.000000 4 O 4.663122 4.225959 4.799021 0.000000 5 N 5.454181 3.844723 5.507750 2.824905 0.000000 6 N 5.981122 5.147121 6.087361 3.062436 1.348047 7 N 7.641050 5.267165 5.406654 4.432510 2.188793 8 N 2.555656 5.212975 7.462981 2.804192 4.379127 9 N 9.344341 12.640106 13.291526 9.064855 10.174372 10 C 7.255055 5.796689 5.984999 4.013151 2.081592 11 C 6.586478 3.962723 5.069328 3.758258 1.345588 12 C 4.073191 2.989375 5.801240 2.416402 1.449184 13 C 4.022466 2.863793 4.882559 1.404818 2.478911 14 C 2.842119 2.977947 5.883181 2.440107 3.839811 15 C 3.722834 3.832664 5.626639 2.925482 5.026487 16 C 1.734704 4.171904 7.186175 2.959715 4.269381 17 C 1.717227 6.248916 9.559038 5.019434 5.935985 18 C 2.539748 6.279890 8.836570 4.123390 5.350307 19 C 8.189420 11.526185 12.386638 8.035517 9.179063 20 C 3.984813 7.573573 9.562202 4.807000 6.061848 21 C 4.697303 8.642218 10.906893 6.124639 7.050968 22 C 6.072238 9.874931 11.722801 7.013726 7.961586 23 C 6.755951 10.156417 11.327520 6.815038 8.004421 24 C 6.293457 9.271894 10.041342 5.663987 7.149754 25 C 4.977464 7.949777 9.085645 4.526333 6.126355 26 C 5.239659 2.369810 3.620101 2.354710 2.964303 27 C 6.417360 3.621561 2.346225 2.649065 3.586787 28 C 7.575205 4.072908 1.343195 4.034809 4.585765 29 C 7.799637 3.615565 2.348954 4.945385 5.057138 30 C 6.865707 2.344451 3.607177 4.793868 4.634329 31 C 5.545975 1.353885 4.062410 3.678136 3.623683 32 H 8.058247 6.870814 6.612362 4.736137 3.122827 33 H 6.738345 3.345205 4.866282 4.243791 2.134601 34 H 4.174972 4.769773 5.748637 0.974052 3.193800 35 H 2.832931 2.247930 6.200981 3.357905 4.124841 36 H 2.453404 7.151769 10.636832 6.083272 6.861716 37 H 4.418424 8.631771 11.410599 6.619132 7.296445 38 H 6.772162 10.728972 12.764249 8.034086 8.809930 39 H 7.120614 9.731406 9.907447 5.853993 7.480688 40 H 4.917795 7.347627 8.089143 3.677650 5.628437 41 H 6.583553 4.512016 2.586519 2.261293 3.714079 42 H 8.832119 4.506323 2.587884 5.988184 6.019440 43 H 7.287437 2.556273 4.508229 5.759965 5.365105 44 H 4.097921 2.295514 6.132937 3.359040 2.079503 45 H 3.530133 3.835358 6.740259 2.708673 2.046900 46 H 4.207471 4.673676 5.548212 2.578860 5.132331 47 H 3.481002 4.402416 6.595631 3.916704 5.940374 48 H 4.618565 3.530984 4.882545 3.303022 5.218971 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470675 6.433647 0.000000 9 N 9.213515 11.324187 7.629221 0.000000 10 C 1.319479 1.359539 5.757492 10.016134 0.000000 11 C 2.201929 1.320056 5.656226 11.365640 2.088283 12 C 2.433889 3.602149 3.346965 10.005321 3.473434 13 C 3.282265 4.361566 2.971108 10.019737 4.255471 14 C 4.613239 5.856038 2.478045 10.050368 5.709918 15 C 5.706751 6.850641 3.165585 10.352562 6.719652 16 C 4.741024 6.423322 1.301392 8.886042 6.000186 17 C 6.087855 8.068940 2.308038 7.753327 7.405133 18 C 5.291404 7.393443 1.381205 6.860458 6.598341 19 C 8.286280 10.449312 6.488663 1.157800 9.171093 20 C 5.678525 7.904935 2.466499 5.386241 6.910501 21 C 6.593817 8.840162 3.731546 4.830829 7.790187 22 C 7.315496 9.569813 4.876910 3.508050 8.409577 23 C 7.228455 9.448496 5.082842 2.596128 8.228945 24 C 6.402786 8.577918 4.250880 3.509154 7.398093 25 C 5.572089 7.763653 2.869475 4.832730 6.694323 26 C 3.974797 4.258986 4.436154 11.377559 4.571698 27 C 4.318633 4.307268 5.220204 11.593862 4.644892 28 C 5.384472 4.840117 6.568730 12.923449 5.462040 29 C 6.077298 5.305174 7.225923 13.985083 6.143835 30 C 5.838432 5.262094 6.684969 13.814195 6.087947 31 C 4.854497 4.757394 5.348720 12.572512 5.350177 32 H 2.099379 2.151779 6.388351 9.748031 1.080648 33 H 3.230186 2.150226 6.131322 12.295953 3.149486 34 H 3.196830 4.953848 1.989089 8.185372 4.315631 35 H 5.108308 6.105176 3.321273 10.944455 6.143877 36 H 6.963953 8.968342 3.350659 7.705475 8.270338 37 H 6.962732 9.159994 4.068347 5.637021 8.184556 38 H 8.148860 10.386807 5.836386 3.486444 9.215197 39 H 6.656371 8.724110 4.893687 3.488570 7.529908 40 H 5.151178 7.234277 2.520580 5.648859 6.243622 41 H 4.115247 4.381588 4.989533 10.819214 4.448718 42 H 7.014200 6.012407 8.301156 14.995906 6.952491 43 H 6.635113 5.943183 7.431666 14.705178 6.862541 44 H 3.262831 3.973284 4.035691 10.906489 4.128595 45 H 2.517042 4.195413 2.730749 9.136713 3.752601 46 H 5.578997 6.864230 2.969721 9.615467 6.578059 47 H 6.621088 7.852123 3.465604 10.532104 7.696650 48 H 6.030041 6.830252 4.170504 11.310983 6.892795 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337453 1.550170 0.000000 14 C 4.755682 2.547984 1.560059 0.000000 15 C 5.825999 3.914212 2.550752 1.534578 0.000000 16 C 5.433969 2.956621 2.519089 1.506595 2.483367 17 C 7.215339 4.762350 4.811572 3.914158 4.678253 18 C 6.676630 4.354651 4.269942 3.670104 4.345222 19 C 10.405409 8.932803 8.939930 8.923908 9.256626 20 C 7.401333 5.332668 5.288843 4.937127 5.476689 21 C 8.389614 6.364604 6.525128 6.143612 6.766547 22 C 9.275351 7.444708 7.595373 7.343224 7.880876 23 C 9.276325 7.635735 7.630901 7.538015 7.919907 24 C 8.393784 6.804014 6.610673 6.600958 6.860574 25 C 7.410446 5.606886 5.353520 5.237973 5.549844 26 C 3.204845 2.506217 1.524008 2.531157 3.007440 27 C 3.585789 3.567373 2.536667 3.624136 3.676916 28 C 4.216072 4.697444 3.806866 4.769539 4.686268 29 C 4.522014 5.053060 4.347782 5.121565 5.140111 30 C 4.220700 4.367319 3.843092 4.414621 4.682498 31 C 3.565550 3.090522 2.553928 3.112109 3.645284 32 H 3.131690 4.459109 5.181266 6.615918 7.564978 33 H 1.081526 2.858230 3.533796 4.812066 5.838690 34 H 4.330546 2.639178 1.931180 2.516933 3.080922 35 H 4.882053 2.764143 2.165459 1.093078 2.160176 36 H 8.138655 5.719287 5.869613 4.950119 5.679267 37 H 8.625118 6.510638 6.807017 6.303881 7.043739 38 H 10.114064 8.304103 8.555280 8.274775 8.862266 39 H 8.648463 7.269247 6.960533 7.081618 7.203402 40 H 6.857279 5.126840 4.641840 4.613484 4.772208 41 H 3.893035 3.818180 2.738815 3.875530 3.820460 42 H 5.345603 6.097973 5.430694 6.173528 6.109555 43 H 4.877127 5.043948 4.688096 5.085037 5.399718 44 H 2.739811 1.091308 2.188557 2.812824 4.236293 45 H 3.312782 1.091497 2.178736 2.764243 4.187537 46 H 5.995613 4.196729 2.768763 2.164383 1.091920 47 H 6.786050 4.711301 3.502286 2.170088 1.092080 48 H 5.787713 4.240022 2.811290 2.173025 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430408 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737539 6.609164 5.702665 0.000000 20 C 3.595658 2.535438 1.474314 4.228442 0.000000 21 C 4.715908 3.024814 2.502025 3.721408 1.400895 22 C 5.973023 4.402655 3.774264 2.455101 2.421012 23 C 6.315640 5.195995 4.264348 1.438328 2.790115 24 C 5.539664 4.938896 3.764967 2.455422 2.420930 25 C 4.155424 3.758406 2.487089 3.722705 1.400266 26 C 3.861101 6.236600 5.760365 10.324570 6.780051 27 C 4.887741 7.254520 6.588928 10.604566 7.422728 28 C 6.137823 8.539386 7.938891 11.952563 8.804182 29 C 6.574857 8.973974 8.562237 12.974716 9.576881 30 C 5.853884 8.177522 7.947019 12.754499 9.093678 31 C 4.505692 6.812068 6.585295 11.493584 7.752659 32 H 6.794404 8.027977 7.129960 8.996289 7.234675 33 H 5.689553 7.596797 7.198252 11.304523 8.074346 34 H 2.498515 4.254654 3.238600 7.131594 3.837375 35 H 2.120639 4.258132 4.328278 9.804366 5.703433 36 H 3.489111 1.079825 2.209507 6.601058 2.936013 37 H 4.817916 2.735728 2.724553 4.588808 2.160536 38 H 6.862123 5.069344 4.649797 2.672808 3.405717 39 H 6.185193 5.879162 4.636420 2.673509 3.405666 40 H 3.775454 4.026359 2.685162 4.598348 2.150296 41 H 4.926454 7.183803 6.342025 9.873589 6.990618 42 H 7.640134 10.040760 9.640471 14.000245 10.650481 43 H 6.487062 8.716815 8.629864 13.627457 9.850503 44 H 3.345135 5.071612 4.942255 9.817286 6.063190 45 H 2.569454 3.921523 3.503310 8.052595 4.427144 46 H 2.756644 4.792186 4.175612 8.556228 5.070494 47 H 2.695581 4.495142 4.396661 9.427747 5.582105 48 H 3.437607 5.711928 5.400013 10.231315 6.522228 21 22 23 24 25 21 C 0.000000 22 C 1.385887 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791004 2.428474 1.398923 0.000000 25 C 2.416862 2.791649 2.407601 1.387000 0.000000 26 C 8.039710 9.088897 9.052697 7.960412 6.744926 27 C 8.742998 9.662107 9.429781 8.224112 7.130886 28 C 10.124860 11.048137 10.798511 9.574701 8.501706 29 C 10.856431 11.878747 11.758046 10.592722 9.439680 30 C 10.305054 11.424552 11.465007 10.395827 9.157435 31 C 8.941650 10.082129 10.177878 9.157399 7.889902 32 H 8.031697 8.485569 8.196257 7.410989 6.895919 33 H 9.086062 10.059213 10.122891 9.227698 8.162367 34 H 5.161055 6.046590 5.877820 4.761823 3.580722 35 H 6.797575 8.069319 8.395009 7.546209 6.170057 36 H 2.925178 4.245385 5.260727 5.278624 4.282398 37 H 1.084723 2.136000 3.387078 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408798 3.875633 39 H 3.875114 3.408974 2.155311 1.084138 2.150646 40 H 3.397182 3.875420 3.392464 2.145665 1.083807 41 H 8.332266 9.136748 8.770679 7.509909 6.517867 42 H 11.935853 12.948641 12.801976 11.617366 10.484441 43 H 11.011488 12.183018 12.309344 11.289466 10.019109 44 H 7.008723 8.169506 8.489966 7.733495 6.498859 45 H 5.361584 6.453517 6.740523 6.028484 4.845711 46 H 6.427461 7.413103 7.282501 6.126937 4.895445 47 H 6.781941 7.935333 8.076726 7.110789 5.798561 48 H 7.826873 8.927806 8.917647 7.806858 6.524873 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791772 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540762 5.471673 6.257565 7.030351 7.084579 33 H 3.038488 3.522532 3.890543 3.874908 3.430503 34 H 3.200152 3.616441 5.002471 5.883954 5.639436 35 H 2.741854 4.021310 4.968901 5.020349 4.064579 36 H 7.287566 8.328418 9.606757 10.007823 9.164839 37 H 8.326361 9.168288 10.531948 11.147235 10.472187 38 H 10.062390 10.680547 12.066698 12.865792 12.364975 39 H 8.198335 8.280069 9.582891 10.695490 10.638717 40 H 5.936196 6.206469 7.557906 8.547994 8.358858 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874755 3.381178 2.166664 1.083613 44 H 2.743357 3.986075 4.912568 4.963869 4.030675 45 H 3.457080 4.471203 5.688123 6.112649 5.416165 46 H 3.348582 3.696501 4.803818 5.520208 5.293079 47 H 4.008413 4.732343 5.658973 5.992654 5.437892 48 H 2.668312 3.178569 3.940600 4.284054 3.914587 31 32 33 34 35 31 C 0.000000 32 H 6.387107 0.000000 33 H 2.975614 4.164453 0.000000 34 H 4.435080 4.943893 4.908528 0.000000 35 H 2.795160 7.125463 4.727473 3.521263 0.000000 36 H 7.803621 8.848497 8.522626 5.294959 5.201032 37 H 9.090505 8.496064 9.251939 5.689649 6.804101 38 H 11.009103 9.252783 10.899752 7.070282 8.938487 39 H 9.472618 7.447629 9.512578 5.041661 8.089523 40 H 7.147403 6.504595 7.574756 2.790585 5.628686 41 H 3.371744 5.127962 4.106750 3.184374 4.515702 42 H 3.388299 7.790164 4.636834 6.936790 6.027327 43 H 2.134360 7.878979 3.949427 6.557288 4.532519 44 H 2.796473 5.164340 2.700425 3.627715 2.583749 45 H 4.097985 4.600118 3.801251 2.521750 3.093840 46 H 4.290341 7.312748 6.170757 2.632734 3.062786 47 H 4.443582 8.541672 6.760771 3.904578 2.515631 48 H 3.114247 7.776431 5.645517 3.731993 2.484136 36 37 38 39 40 36 H 0.000000 37 H 2.306163 0.000000 38 H 4.709961 2.464868 0.000000 39 H 6.292956 4.959579 4.301173 0.000000 40 H 4.751910 4.297532 4.959421 2.479878 0.000000 41 H 8.260570 8.870329 10.178199 7.461088 5.545916 42 H 11.070035 12.230336 13.939967 11.681280 9.573477 43 H 9.652096 11.092750 13.090107 11.586740 9.264990 44 H 5.958124 7.007051 8.971806 8.262455 6.071453 45 H 4.827778 5.469998 7.274742 6.601095 4.537596 46 H 5.805218 6.863089 8.440635 6.355066 4.010175 47 H 5.388693 6.970681 8.869182 7.527403 5.132271 48 H 6.710751 8.106396 9.919746 8.072687 5.681755 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479969 5.961039 4.502697 0.000000 45 H 4.552118 7.167962 6.064813 1.778415 0.000000 46 H 3.524987 6.483642 6.129848 4.755632 4.375159 47 H 4.897459 6.913617 6.022618 4.918731 4.847412 48 H 3.518089 5.187030 4.626080 4.443796 4.750880 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775862 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361355 0.0722610 0.0650451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9200120342 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000001 -0.000013 0.000016 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1879. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1106 588. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1879. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3228 384. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000142 -0.000003395 -0.000001600 2 9 -0.000001001 -0.000001472 -0.000000305 3 9 0.000001434 0.000003418 0.000001062 4 8 0.000000562 0.000000827 0.000000519 5 7 -0.000002419 0.000001114 0.000001068 6 7 -0.000002252 0.000001613 0.000001525 7 7 -0.000003339 0.000002696 0.000002325 8 7 0.000000804 -0.000001238 -0.000000730 9 7 0.000001252 0.000001189 0.000000106 10 6 -0.000002847 0.000002340 0.000001936 11 6 -0.000002784 0.000001134 0.000001358 12 6 -0.000001523 -0.000000516 0.000000296 13 6 -0.000000155 0.000000379 0.000000012 14 6 0.000000627 -0.000001320 -0.000000776 15 6 0.000002268 -0.000000915 -0.000001036 16 6 0.000000165 -0.000001538 -0.000000872 17 6 0.000000060 -0.000002938 -0.000001393 18 6 0.000000463 -0.000001775 -0.000000993 19 6 0.000001170 0.000000651 0.000000202 20 6 0.000000584 -0.000001174 -0.000000595 21 6 0.000000021 -0.000001668 -0.000000949 22 6 0.000000224 -0.000001164 -0.000000532 23 6 0.000000834 0.000000118 -0.000000261 24 6 0.000001430 0.000000727 -0.000000316 25 6 0.000001242 0.000000065 -0.000000378 26 6 0.000000051 0.000000574 0.000000192 27 6 0.000000714 0.000001800 0.000000543 28 6 0.000000655 0.000002229 0.000000940 29 6 0.000000250 0.000001501 0.000000534 30 6 -0.000000325 0.000000229 0.000000168 31 6 -0.000000422 -0.000000270 0.000000167 32 1 -0.000003190 0.000003333 0.000002504 33 1 -0.000002826 0.000001016 0.000001359 34 1 0.000000668 0.000000670 0.000000074 35 1 0.000000126 -0.000002020 -0.000000951 36 1 -0.000000023 -0.000003874 -0.000001688 37 1 -0.000000476 -0.000002691 -0.000001087 38 1 -0.000000165 -0.000001643 -0.000000664 39 1 0.000001979 0.000001653 0.000000152 40 1 0.000001629 0.000000604 -0.000000251 41 1 0.000001073 0.000002414 0.000000726 42 1 0.000000349 0.000001885 0.000000738 43 1 -0.000000771 -0.000000385 0.000000060 44 1 -0.000002088 -0.000000991 0.000000129 45 1 -0.000001745 -0.000000639 0.000000250 46 1 0.000002580 -0.000000175 -0.000000934 47 1 0.000002644 -0.000001769 -0.000001635 48 1 0.000002345 -0.000000607 -0.000000998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003874 RMS 0.000001445 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 0.000000072 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= 4.55D-11 DEPred=-2.18D-11 R=-2.09D+00 Trust test=-2.09D+00 RLast= 7.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00204 0.00307 0.00342 0.00554 0.00700 Eigenvalues --- 0.00862 0.01022 0.01317 0.01495 0.01648 Eigenvalues --- 0.01750 0.01832 0.01930 0.02101 0.02112 Eigenvalues --- 0.02153 0.02162 0.02195 0.02200 0.02205 Eigenvalues --- 0.02212 0.02220 0.02227 0.02234 0.02243 Eigenvalues --- 0.02268 0.02276 0.02287 0.02338 0.02474 Eigenvalues --- 0.02491 0.02807 0.03203 0.03739 0.04586 Eigenvalues --- 0.04886 0.05168 0.05396 0.05508 0.05599 Eigenvalues --- 0.05668 0.06044 0.06678 0.06824 0.07035 Eigenvalues --- 0.07976 0.08247 0.08717 0.09532 0.12767 Eigenvalues --- 0.15027 0.15688 0.15949 0.15984 0.15987 Eigenvalues --- 0.16002 0.16005 0.16005 0.16012 0.16014 Eigenvalues --- 0.16048 0.16089 0.16276 0.17225 0.17754 Eigenvalues --- 0.18969 0.20197 0.21973 0.22034 0.22218 Eigenvalues --- 0.22971 0.22995 0.23458 0.23813 0.24209 Eigenvalues --- 0.24499 0.24660 0.24961 0.24975 0.25001 Eigenvalues --- 0.25176 0.25733 0.25913 0.26423 0.28041 Eigenvalues --- 0.29380 0.29564 0.30240 0.31245 0.31700 Eigenvalues --- 0.33340 0.34317 0.34531 0.34644 0.34686 Eigenvalues --- 0.34770 0.35022 0.35045 0.35456 0.35492 Eigenvalues --- 0.35517 0.35549 0.35571 0.35601 0.35704 Eigenvalues --- 0.35759 0.35879 0.36119 0.36500 0.38192 Eigenvalues --- 0.38528 0.39954 0.40565 0.42587 0.42705 Eigenvalues --- 0.43315 0.44137 0.45838 0.46290 0.46714 Eigenvalues --- 0.46977 0.47136 0.47388 0.47807 0.47862 Eigenvalues --- 0.48120 0.49497 0.50525 0.52619 0.52842 Eigenvalues --- 0.53515 0.54115 0.54491 0.56867 0.60117 Eigenvalues --- 0.65158 0.68757 1.31058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-1.04498215D-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= 2.04242940D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003995 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27812 -0.00000 0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 0.00000 0.00000 0.00000 0.00000 3.24509 R3 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 0.00000 0.00000 0.00000 0.00000 2.65472 R6 1.84069 -0.00000 0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 0.00000 0.00000 0.00000 0.00000 2.54744 R8 2.54279 -0.00000 0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 -0.00000 0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R12 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 0.00000 0.00000 0.00000 0.00000 2.45928 R14 2.61010 -0.00000 0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 -0.00000 0.00000 -0.00000 -0.00000 2.18792 R16 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R17 2.04379 -0.00000 0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 -0.00000 0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.94808 0.00000 0.00000 0.00000 0.00000 2.94809 R22 2.87996 -0.00000 0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 -0.00000 0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 -0.00000 0.00000 -0.00000 -0.00000 2.84705 R25 2.06562 0.00000 0.00000 -0.00000 -0.00000 2.06562 R26 2.06343 -0.00000 0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58320 0.00000 0.00000 0.00000 0.00000 2.58320 R30 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 -0.00000 0.00000 -0.00000 -0.00000 2.78605 R32 2.71805 0.00000 0.00000 0.00000 0.00000 2.71805 R33 2.64731 -0.00000 0.00000 -0.00000 -0.00000 2.64731 R34 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R35 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04983 -0.00000 0.00000 0.00000 0.00000 2.04983 R37 2.64540 0.00000 0.00000 -0.00000 -0.00000 2.64540 R38 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R39 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R40 2.62105 -0.00000 0.00000 -0.00000 -0.00000 2.62105 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63477 -0.00000 0.00000 0.00000 0.00000 2.63477 R44 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R45 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R46 2.04525 -0.00000 0.00000 -0.00000 -0.00000 2.04525 R47 2.61831 0.00000 0.00000 0.00000 0.00000 2.61831 R48 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R49 2.04712 0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61669 0.00000 0.00000 0.00000 0.00000 2.61670 R51 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 A1 1.56220 -0.00000 0.00000 -0.00000 -0.00000 1.56220 A2 1.87019 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 0.000223 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-3.379607D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963070 7.943611 6.660925 2 9 0 -2.017622 10.800395 2.891142 3 9 0 2.343908 9.541016 -0.062687 4 8 0 1.107460 8.410661 4.434437 5 7 0 1.136166 11.165360 5.059634 6 7 0 2.178865 10.894558 5.869990 7 7 0 2.712447 12.542348 4.419277 8 7 0 -0.481844 7.355708 6.489845 9 7 0 3.710815 4.230078 12.044757 10 6 0 3.096954 11.744478 5.450736 11 6 0 1.473372 12.143670 4.199514 12 6 0 -0.086387 10.390972 5.135929 13 6 0 -0.045359 9.171866 4.179308 14 6 0 -1.329333 8.305123 4.363565 15 6 0 -1.300560 7.076331 3.444778 16 6 0 -1.461624 7.858343 5.796295 17 6 0 -2.194859 7.254233 8.033323 18 6 0 -0.875567 7.013296 7.768698 19 6 0 2.937374 4.703023 11.324609 20 6 0 0.107868 6.426487 8.697198 21 6 0 -0.142418 6.376753 10.074655 22 6 0 0.779868 5.809642 10.939789 23 6 0 1.975710 5.289871 10.430404 24 6 0 2.242104 5.342187 9.058077 25 6 0 1.310312 5.908374 8.200777 26 6 0 0.057523 9.665802 2.741240 27 6 0 1.171721 9.358321 1.961510 28 6 0 1.260256 9.850194 0.668258 29 6 0 0.278748 10.647979 0.102637 30 6 0 -0.837669 10.960987 0.871644 31 6 0 -0.925919 10.468063 2.162620 32 1 0 4.074904 11.795116 5.907736 33 1 0 0.791985 12.527161 3.452289 34 1 0 0.984168 7.984360 5.301525 35 1 0 -2.195674 8.924091 4.116277 36 1 0 -2.751515 7.048815 8.935520 37 1 0 -1.056127 6.799149 10.478813 38 1 0 0.585206 5.774211 12.005610 39 1 0 3.171189 4.938543 8.671778 40 1 0 1.505906 5.946680 7.135453 41 1 0 1.964075 8.743452 2.368301 42 1 0 0.391083 11.011752 -0.911543 43 1 0 -1.638643 11.581024 0.486662 44 1 0 -0.933300 11.037689 4.900449 45 1 0 -0.173302 10.049977 6.169144 46 1 0 -0.411240 6.478191 3.653647 47 1 0 -2.187176 6.460188 3.608848 48 1 0 -1.280138 7.382876 2.396569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823521 0.000000 3 F 8.713362 5.416095 0.000000 4 O 4.663111 4.225958 4.799023 0.000000 5 N 5.454131 3.844728 5.507750 2.824901 0.000000 6 N 5.981068 5.147125 6.087361 3.062428 1.348047 7 N 7.640999 5.267176 5.406646 4.432499 2.188793 8 N 2.555657 5.212978 7.462983 2.804197 4.379145 9 N 9.344341 12.640123 13.291526 9.064861 10.174423 10 C 7.255001 5.796696 5.984994 4.013139 2.081592 11 C 6.586430 3.962734 5.069319 3.758249 1.345587 12 C 4.073143 2.989374 5.801238 2.416401 1.449184 13 C 4.022446 2.863791 4.882559 1.404819 2.478910 14 C 2.842121 2.977945 5.883182 2.440107 3.839812 15 C 3.722864 3.832668 5.626644 2.925478 5.026486 16 C 1.734703 4.171896 7.186176 2.959714 4.269373 17 C 1.717227 6.248896 9.559035 5.019424 5.935947 18 C 2.539747 6.279885 8.836569 4.123387 5.350302 19 C 8.189420 11.526200 12.386641 8.035523 9.179110 20 C 3.984813 7.573576 9.562203 4.807001 6.061863 21 C 4.697304 8.642213 10.906882 6.124625 7.050955 22 C 6.072239 9.874932 11.722791 7.013717 7.961588 23 C 6.755950 10.156429 11.327522 6.815044 8.004460 24 C 6.293455 9.271913 10.041357 5.664009 7.149824 25 C 4.977461 7.949794 9.085660 4.526356 6.126418 26 C 5.239643 2.369810 3.620100 2.354711 2.964304 27 C 6.417352 3.621561 2.346225 2.649067 3.586785 28 C 7.575196 4.072907 1.343195 4.034811 4.585765 29 C 7.799624 3.615565 2.348954 4.945387 5.057141 30 C 6.865688 2.344451 3.607177 4.793869 4.634335 31 C 5.545953 1.353885 4.062410 3.678136 3.623687 32 H 8.058192 6.870821 6.612357 4.736124 3.122827 33 H 6.738302 3.345220 4.866271 4.243785 2.134601 34 H 4.174963 4.769774 5.748638 0.974052 3.193803 35 H 2.832927 2.247926 6.200979 3.357906 4.124848 36 H 2.453405 7.151745 10.636828 6.083261 6.861669 37 H 4.418427 8.631755 11.410578 6.619106 7.296400 38 H 6.772164 10.728968 12.764232 8.034070 8.809916 39 H 7.120611 9.731434 9.907473 5.854028 7.480786 40 H 4.917790 7.347651 8.089173 3.677697 5.628531 41 H 6.583550 4.512016 2.586519 2.261296 3.714075 42 H 8.832107 4.506323 2.587885 5.988186 6.019444 43 H 7.287414 2.556273 4.508229 5.759966 5.365111 44 H 4.097872 2.295512 6.132931 3.359039 2.079503 45 H 3.530075 3.835353 6.740260 2.708675 2.046900 46 H 4.207495 4.673684 5.548231 2.578861 5.132331 47 H 3.481053 4.402413 6.595633 3.916704 5.940373 48 H 4.618595 3.530994 4.882542 3.303010 5.218968 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470689 6.433660 0.000000 9 N 9.213572 11.324244 7.629219 0.000000 10 C 1.319479 1.359539 5.757504 10.016194 0.000000 11 C 2.201929 1.320056 5.656242 11.365691 2.088284 12 C 2.433889 3.602150 3.346985 10.005362 3.473434 13 C 3.282262 4.361562 2.971116 10.019750 4.255465 14 C 4.613236 5.856037 2.478042 10.050362 5.709914 15 C 5.706743 6.850636 3.165562 10.352520 6.719642 16 C 4.741013 6.423313 1.301393 8.886040 6.000174 17 C 6.087811 8.068900 2.308038 7.753327 7.405089 18 C 5.291394 7.393435 1.381205 6.860457 6.598330 19 C 8.286333 10.449364 6.488661 1.157800 9.171147 20 C 5.678538 7.904947 2.466499 5.386240 6.910512 21 C 6.593795 8.840142 3.731544 4.830830 7.790163 22 C 7.315493 9.569810 4.876908 3.508051 8.409571 23 C 7.228498 9.448537 5.082840 2.596128 8.228988 24 C 6.402869 8.577995 4.250879 3.509153 7.398176 25 C 5.572162 7.763719 2.869474 4.832730 6.694395 26 C 3.974797 4.258984 4.436158 11.377568 4.571696 27 C 4.318631 4.307259 5.220207 11.593866 4.644886 28 C 5.384473 4.840113 6.568733 12.923454 5.462038 29 C 6.077303 5.305178 7.225925 13.985091 6.143839 30 C 5.838437 5.262103 6.684971 13.814206 6.087955 31 C 4.854500 4.757401 5.348723 12.572525 5.350182 32 H 2.099379 2.151779 6.388360 9.748096 1.080648 33 H 3.230186 2.150226 6.131339 12.296001 3.149486 34 H 3.196828 4.953844 1.989095 8.185377 4.315625 35 H 5.108311 6.105182 3.321275 10.944458 6.143881 36 H 6.963898 8.968291 3.350659 7.705475 8.270282 37 H 6.962673 9.159938 4.068344 5.637024 8.184493 38 H 8.148837 10.386784 5.836385 3.486447 9.215169 39 H 6.656489 8.724222 4.893687 3.488568 7.530032 40 H 5.151289 7.234376 2.520579 5.648859 6.243731 41 H 4.115242 4.381573 4.989538 10.819216 4.448705 42 H 7.014206 6.012413 8.301157 14.995913 6.952497 43 H 6.635120 5.943197 7.431668 14.705191 6.862552 44 H 3.262832 3.973286 4.035712 10.906535 4.128597 45 H 2.517043 4.195414 2.730775 9.136762 3.752602 46 H 5.578989 6.864227 2.969687 9.615408 6.578049 47 H 6.621082 7.852119 3.465582 10.532058 7.696642 48 H 6.030031 6.830244 4.170482 11.310936 6.892782 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337449 1.550170 0.000000 14 C 4.755682 2.547985 1.560059 0.000000 15 C 5.825998 3.914212 2.550752 1.534577 0.000000 16 C 5.433962 2.956615 2.519087 1.506594 2.483367 17 C 7.215304 4.762319 4.811559 3.914157 4.678265 18 C 6.676625 4.354650 4.269940 3.670102 4.345212 19 C 10.405456 8.932842 8.939943 8.923903 9.256587 20 C 7.401348 5.332684 5.288848 4.937124 5.476667 21 C 8.389600 6.364598 6.525120 6.143608 6.766533 22 C 9.275353 7.444715 7.595370 7.343219 7.880854 23 C 9.276363 7.635768 7.630912 7.538010 7.919871 24 C 8.393852 6.804069 6.610697 6.600954 6.860528 25 C 7.410507 5.606937 5.353544 5.237969 5.549801 26 C 3.204843 2.506216 1.524008 2.531158 3.007444 27 C 3.585781 3.567372 2.536667 3.624137 3.676920 28 C 4.216066 4.697443 3.806866 4.769540 4.686273 29 C 4.522015 5.053059 4.347782 5.121564 5.140117 30 C 4.220707 4.367318 3.843092 4.414619 4.682504 31 C 3.565556 3.090521 2.553927 3.112108 3.645289 32 H 3.131690 4.459109 5.181261 6.615912 7.564966 33 H 1.081526 2.858231 3.533795 4.812070 5.838694 34 H 4.330544 2.639184 1.931183 2.516932 3.080910 35 H 4.882060 2.764149 2.165461 1.093078 2.160175 36 H 8.138610 5.719250 5.869598 4.950119 5.679284 37 H 8.625072 6.510607 6.806997 6.303876 7.043737 38 H 10.114049 8.304098 8.555271 8.274770 8.862249 39 H 8.648560 7.269321 6.960567 7.081614 7.203347 40 H 6.857368 5.126912 4.641879 4.613480 4.772153 41 H 3.893022 3.818179 2.738816 3.875533 3.820464 42 H 5.345605 6.097972 5.430693 6.173527 6.109561 43 H 4.877138 5.043947 4.688095 5.085035 5.399723 44 H 2.739813 1.091309 2.188556 2.812828 4.236297 45 H 3.312783 1.091497 2.178737 2.764243 4.187535 46 H 5.995614 4.196730 2.768768 2.164384 1.091919 47 H 6.786049 4.711301 3.502286 2.170087 1.092080 48 H 5.787710 4.240021 2.811286 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737537 6.609164 5.702665 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715907 3.024817 2.502026 3.721409 1.400894 22 C 5.973022 4.402656 3.774264 2.455102 2.421011 23 C 6.315639 5.195995 4.264347 1.438328 2.790114 24 C 5.539663 4.938894 3.764966 2.455422 2.420930 25 C 4.155423 3.758403 2.487088 3.722705 1.400266 26 C 3.861098 6.236589 5.760363 10.324580 6.780054 27 C 4.887742 7.254514 6.588927 10.604572 7.422730 28 C 6.137822 8.539380 7.938889 11.952569 8.804183 29 C 6.574854 8.973965 8.562234 12.974724 9.576883 30 C 5.853880 8.177508 7.947015 12.754511 9.093680 31 C 4.505687 6.812053 6.585291 11.493596 7.752661 32 H 6.794391 8.027930 7.129947 8.996347 7.234684 33 H 5.689550 7.596768 7.198251 11.304568 8.074361 34 H 2.498515 4.254646 3.238598 7.131600 3.837377 35 H 2.120639 4.258131 4.328279 9.804369 5.703435 36 H 3.489110 1.079825 2.209507 6.601057 2.936011 37 H 4.817914 2.735732 2.724553 4.588809 2.160536 38 H 6.862121 5.069347 4.649797 2.672808 3.405717 39 H 6.185192 5.879159 4.636420 2.673509 3.405666 40 H 3.775451 4.026353 2.685159 4.598348 2.150295 41 H 4.926457 7.183800 6.342026 9.873592 6.990620 42 H 7.640131 10.040751 9.640468 14.000252 10.650482 43 H 6.487056 8.716800 8.629859 13.627469 9.850505 44 H 3.345132 5.071584 4.942259 9.817328 6.063210 45 H 2.569445 3.921485 3.503310 8.052642 4.427165 46 H 2.756640 4.792192 4.175593 8.556173 5.070459 47 H 2.695587 4.495170 4.396658 9.427705 5.582085 48 H 3.437607 5.711940 5.400003 10.231272 6.522206 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791004 2.428474 1.398923 0.000000 25 C 2.416862 2.791649 2.407601 1.387000 0.000000 26 C 8.039701 9.088892 9.052705 7.960432 6.744945 27 C 8.742988 9.662100 9.429786 8.224130 7.130904 28 C 10.124850 11.048130 10.798515 9.574717 8.501722 29 C 10.856422 11.878742 11.758053 10.592739 9.439696 30 C 10.305046 11.424549 11.465015 10.395845 9.157451 31 C 8.941643 10.082127 10.177887 9.157418 7.889919 32 H 8.031667 8.485559 8.196302 7.411079 6.895994 33 H 9.086053 10.059218 10.122928 9.227760 8.162422 34 H 5.161043 6.046582 5.877825 4.761844 3.580746 35 H 6.797577 8.069322 8.395011 7.546211 6.170058 36 H 2.925181 4.245387 5.260725 5.278620 4.282393 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875633 39 H 3.875114 3.408974 2.155312 1.084138 2.150646 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332255 9.136739 8.770683 7.509927 6.517887 42 H 11.935844 12.948636 12.801982 11.617382 10.484456 43 H 11.011482 12.183017 12.309353 11.289483 10.019124 44 H 7.008724 8.169519 8.490004 7.733550 6.498909 45 H 5.361580 6.453528 6.740564 6.028549 4.845773 46 H 6.427433 7.413067 7.282450 6.126875 4.895388 47 H 6.781936 7.935317 8.076689 7.110735 5.798511 48 H 7.826857 8.927782 8.917608 7.806810 6.524830 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540761 5.471667 6.257563 7.030356 7.084587 33 H 3.038487 3.522523 3.890535 3.874908 3.430511 34 H 3.200153 3.616442 5.002472 5.883956 5.639437 35 H 2.741854 4.021309 4.968898 5.020345 4.064575 36 H 7.287553 8.328410 9.606750 10.007812 9.164824 37 H 8.326342 9.168267 10.531927 11.147216 10.472169 38 H 10.062380 10.680533 12.066684 12.865780 12.364967 39 H 8.198364 8.280097 9.582918 10.695516 10.638744 40 H 5.936227 6.206502 7.557935 8.548020 8.358883 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166664 1.083613 44 H 2.743354 3.986070 4.912562 4.963863 4.030670 45 H 3.457080 4.471203 5.688123 6.112648 5.416164 46 H 3.348595 3.696518 4.803837 5.520226 5.293094 47 H 4.008414 4.732345 5.658974 5.992653 5.437890 48 H 2.668312 3.178565 3.940599 4.284058 3.914595 31 32 33 34 35 31 C 0.000000 32 H 6.387112 0.000000 33 H 2.975622 4.164453 0.000000 34 H 4.435081 4.943886 4.908529 0.000000 35 H 2.795157 7.125466 4.727483 3.521265 0.000000 36 H 7.803604 8.848438 8.522587 5.294949 5.201031 37 H 9.090487 8.495994 9.251901 5.689625 6.804103 38 H 11.009096 9.252748 10.899742 7.070267 8.938490 39 H 9.472646 7.447766 9.512665 5.041693 8.089524 40 H 7.147429 6.504710 7.574834 2.790635 5.628685 41 H 3.371744 5.127949 4.106737 3.184375 4.515702 42 H 3.388299 7.790171 4.636834 6.936791 6.027322 43 H 2.134360 7.878991 3.949440 6.557289 4.532514 44 H 2.796468 5.164343 2.700427 3.627722 2.583758 45 H 4.097983 4.600120 3.801252 2.521760 3.093844 46 H 4.290354 7.312736 6.170765 2.632719 3.062786 47 H 4.443580 8.541662 6.760775 3.904572 2.515626 48 H 3.114255 7.776415 5.645521 3.731975 2.484139 36 37 38 39 40 36 H 0.000000 37 H 2.306172 0.000000 38 H 4.709966 2.464869 0.000000 39 H 6.292952 4.959580 4.301173 0.000000 40 H 4.751902 4.297531 4.959421 2.479880 0.000000 41 H 8.260566 8.870307 10.178182 7.461118 5.545953 42 H 11.070025 12.230317 13.939955 11.681305 9.573502 43 H 9.652078 11.092734 13.090101 11.586767 9.265012 44 H 5.958088 7.007029 8.971809 8.262526 6.071519 45 H 4.827732 5.469965 7.274740 6.601178 4.537680 46 H 5.805229 6.863074 8.440603 6.354994 4.010103 47 H 5.388729 6.970696 8.869176 7.527333 5.132201 48 H 6.710769 8.106392 9.919727 8.072628 5.681701 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479965 5.961033 4.502692 0.000000 45 H 4.552121 7.167962 6.064811 1.778415 0.000000 46 H 3.525003 6.483661 6.129863 4.755637 4.375156 47 H 4.897462 6.913616 6.022615 4.918734 4.847410 48 H 3.518080 5.187034 4.626091 4.443801 4.750877 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361362 0.0722607 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9202845992 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000026 0.000020 -0.000020 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 925. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1278 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 925. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2031 59. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000099 -0.000003370 -0.000001477 2 9 -0.000001097 -0.000001395 -0.000000318 3 9 0.000001243 0.000003482 0.000001205 4 8 0.000000410 0.000001117 0.000000120 5 7 -0.000002181 0.000000508 0.000001144 6 7 -0.000002429 0.000001519 0.000001354 7 7 -0.000003238 0.000002196 0.000001963 8 7 0.000000626 -0.000000959 -0.000000705 9 7 0.000001171 0.000001219 0.000000190 10 6 -0.000003078 0.000002827 0.000002166 11 6 -0.000002774 0.000001766 0.000001694 12 6 -0.000001484 -0.000000083 0.000000435 13 6 0.000000006 -0.000000299 0.000000091 14 6 0.000000754 -0.000001084 -0.000000704 15 6 0.000002073 -0.000000912 -0.000001101 16 6 0.000000465 -0.000001925 -0.000001042 17 6 0.000000044 -0.000003118 -0.000001382 18 6 0.000000361 -0.000001787 -0.000000853 19 6 0.000001123 0.000000733 -0.000000125 20 6 0.000000589 -0.000001107 -0.000000695 21 6 0.000000080 -0.000001791 -0.000000727 22 6 0.000000192 -0.000001132 -0.000000653 23 6 0.000000960 0.000000033 -0.000000213 24 6 0.000001409 0.000000704 -0.000000045 25 6 0.000001314 0.000000102 -0.000000371 26 6 0.000000105 0.000000523 0.000000181 27 6 0.000000645 0.000001763 0.000000617 28 6 0.000000930 0.000002189 0.000000583 29 6 0.000000251 0.000001494 0.000000621 30 6 -0.000000356 0.000000234 0.000000260 31 6 -0.000000374 -0.000000197 -0.000000073 32 1 -0.000003216 0.000003288 0.000002480 33 1 -0.000002878 0.000000982 0.000001297 34 1 0.000000483 0.000000658 0.000000090 35 1 0.000000250 -0.000001910 -0.000000957 36 1 -0.000000082 -0.000003820 -0.000001698 37 1 -0.000000486 -0.000002722 -0.000001080 38 1 -0.000000174 -0.000001660 -0.000000679 39 1 0.000001970 0.000001690 0.000000150 40 1 0.000001685 0.000000594 -0.000000269 41 1 0.000001082 0.000002381 0.000000765 42 1 0.000000366 0.000001877 0.000000735 43 1 -0.000000751 -0.000000390 0.000000074 44 1 -0.000002089 -0.000001007 0.000000217 45 1 -0.000001696 -0.000000655 0.000000252 46 1 0.000002686 -0.000000164 -0.000000867 47 1 0.000002691 -0.000001787 -0.000001640 48 1 0.000002319 -0.000000605 -0.000001008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003820 RMS 0.000001446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000265 RMS 0.000000048 Search for a local minimum. Step number 131 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 131 DE= -2.27D-12 DEPred=-3.38D-11 R= 6.73D-02 Trust test= 6.73D-02 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00204 0.00307 0.00342 0.00554 0.00700 Eigenvalues --- 0.00862 0.01022 0.01317 0.01495 0.01648 Eigenvalues --- 0.01750 0.01832 0.01930 0.02101 0.02112 Eigenvalues --- 0.02153 0.02162 0.02195 0.02200 0.02205 Eigenvalues --- 0.02212 0.02220 0.02227 0.02234 0.02243 Eigenvalues --- 0.02268 0.02276 0.02287 0.02338 0.02474 Eigenvalues --- 0.02491 0.02807 0.03203 0.03739 0.04586 Eigenvalues --- 0.04886 0.05168 0.05396 0.05508 0.05599 Eigenvalues --- 0.05668 0.06044 0.06678 0.06824 0.07035 Eigenvalues --- 0.07976 0.08247 0.08717 0.09532 0.12767 Eigenvalues --- 0.15027 0.15688 0.15949 0.15984 0.15987 Eigenvalues --- 0.16002 0.16005 0.16005 0.16012 0.16014 Eigenvalues --- 0.16048 0.16089 0.16276 0.17225 0.17754 Eigenvalues --- 0.18969 0.20197 0.21973 0.22034 0.22218 Eigenvalues --- 0.22971 0.22995 0.23458 0.23813 0.24209 Eigenvalues --- 0.24499 0.24660 0.24961 0.24975 0.25001 Eigenvalues --- 0.25176 0.25733 0.25913 0.26423 0.28041 Eigenvalues --- 0.29380 0.29564 0.30240 0.31245 0.31700 Eigenvalues --- 0.33340 0.34317 0.34531 0.34644 0.34686 Eigenvalues --- 0.34770 0.35022 0.35045 0.35456 0.35492 Eigenvalues --- 0.35517 0.35549 0.35571 0.35601 0.35704 Eigenvalues --- 0.35759 0.35879 0.36119 0.36500 0.38192 Eigenvalues --- 0.38528 0.39954 0.40565 0.42587 0.42705 Eigenvalues --- 0.43315 0.44137 0.45838 0.46290 0.46714 Eigenvalues --- 0.46977 0.47136 0.47388 0.47807 0.47862 Eigenvalues --- 0.48120 0.49497 0.50525 0.52619 0.52842 Eigenvalues --- 0.53515 0.54115 0.54491 0.56867 0.60117 Eigenvalues --- 0.65158 0.68757 1.31058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-2.26242734D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04242961D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000483 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 0.00000 0.00000 3.27811 R2 3.24509 -0.00000 0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R4 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 -0.00000 0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 -0.00000 0.00000 0.00000 0.00000 1.84069 R7 2.54744 -0.00000 0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 0.00000 0.00000 0.00000 0.00000 2.54279 R9 2.73856 -0.00000 0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R11 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 0.00000 0.00000 -0.00000 -0.00000 2.45928 R14 2.61010 0.00000 0.00000 0.00000 0.00000 2.61010 R15 2.18792 -0.00000 0.00000 -0.00000 -0.00000 2.18792 R16 2.04213 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2.61895 -0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R37 2.64540 0.00000 0.00000 0.00000 0.00000 2.64540 R38 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R39 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R40 2.62105 0.00000 0.00000 0.00000 0.00000 2.62105 R41 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63477 0.00000 0.00000 0.00000 0.00000 2.63477 R44 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R45 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R46 2.04525 0.00000 0.00000 0.00000 0.00000 2.04525 R47 2.61831 -0.00000 0.00000 -0.00000 -0.00000 2.61831 R48 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61670 -0.00000 0.00000 -0.00000 -0.00000 2.61669 R51 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 A1 1.56220 0.00000 0.00000 0.00000 0.00000 1.56221 A2 1.87019 -0.00000 0.00000 -0.00000 -0.00000 1.87019 A3 1.91396 0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11009 0.00000 0.00000 0.00000 0.00000 2.11010 A5 2.25696 -0.00000 0.00000 -0.00000 -0.00000 2.25696 A6 1.79034 -0.00000 0.00000 -0.00000 -0.00000 1.79034 A7 1.78701 -0.00000 0.00000 -0.00000 -0.00000 1.78701 A8 1.95474 0.00000 0.00000 0.00000 0.00000 1.95474 A9 2.00678 0.00000 0.00000 0.00000 0.00000 2.00678 A10 2.12408 -0.00000 0.00000 -0.00000 -0.00000 2.12408 A11 2.15231 -0.00000 0.00000 0.00000 0.00000 2.15231 A12 1.92665 -0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.14307 -0.00000 0.00000 -0.00000 -0.00000 2.14307 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94488 0.00000 0.00000 0.00000 0.00000 1.94488 A16 1.90357 -0.00000 0.00000 -0.00000 -0.00000 1.90357 A17 1.85871 -0.00000 0.00000 0.00000 0.00000 1.85871 A18 1.93203 -0.00000 0.00000 -0.00000 -0.00000 1.93203 A19 1.91832 0.00000 0.00000 0.00000 0.00000 1.91832 A20 1.90455 -0.00000 0.00000 -0.00000 -0.00000 1.90455 A21 1.91323 0.00000 0.00000 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0.00000 0.02546 D103 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D104 3.13583 -0.00000 0.00000 -0.00000 -0.00000 3.13583 D105 -0.02050 -0.00000 0.00000 -0.00000 -0.00000 -0.02050 D106 3.10838 -0.00000 0.00000 -0.00000 -0.00000 3.10838 D107 -3.13041 -0.00000 0.00000 0.00000 0.00000 -3.13041 D108 -0.00154 -0.00000 0.00000 -0.00000 -0.00000 -0.00154 D109 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14065 D110 0.00121 -0.00000 0.00000 -0.00000 -0.00000 0.00121 D111 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D112 -3.13437 0.00000 0.00000 0.00000 0.00000 -3.13437 D113 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D114 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D115 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D116 3.13938 -0.00000 0.00000 -0.00000 -0.00000 3.13938 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 3.14050 0.00000 0.00000 -0.00000 -0.00000 3.14050 D119 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D120 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D121 3.13044 -0.00000 0.00000 -0.00000 -0.00000 3.13044 D122 0.00140 0.00000 0.00000 -0.00000 -0.00000 0.00140 D123 -0.01003 0.00000 0.00000 -0.00000 -0.00000 -0.01003 D124 -3.13907 0.00000 0.00000 0.00000 0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.453157D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963072 7.943604 6.660924 2 9 0 -2.017619 10.800399 2.891144 3 9 0 2.343908 9.541013 -0.062686 4 8 0 1.107459 8.410657 4.434435 5 7 0 1.136170 11.165359 5.059632 6 7 0 2.178872 10.894558 5.869983 7 7 0 2.712445 12.542351 4.419272 8 7 0 -0.481845 7.355709 6.489847 9 7 0 3.710814 4.230082 12.044760 10 6 0 3.096956 11.744482 5.450728 11 6 0 1.473369 12.143672 4.199513 12 6 0 -0.086383 10.390970 5.135930 13 6 0 -0.045358 9.171865 4.179309 14 6 0 -1.329334 8.305124 4.363566 15 6 0 -1.300566 7.076334 3.444777 16 6 0 -1.461625 7.858342 5.796295 17 6 0 -2.194861 7.254226 8.033322 18 6 0 -0.875568 7.013293 7.768698 19 6 0 2.937375 4.703026 11.324611 20 6 0 0.107868 6.426487 8.697199 21 6 0 -0.142421 6.376749 10.074655 22 6 0 0.779866 5.809638 10.939789 23 6 0 1.975711 5.289872 10.430406 24 6 0 2.242106 5.342193 9.058079 25 6 0 1.310314 5.908379 8.200778 26 6 0 0.057524 9.665801 2.741240 27 6 0 1.171721 9.358319 1.961510 28 6 0 1.260256 9.850193 0.668259 29 6 0 0.278750 10.647980 0.102638 30 6 0 -0.837666 10.960990 0.871646 31 6 0 -0.925917 10.468065 2.162621 32 1 0 4.074908 11.795121 5.907726 33 1 0 0.791979 12.527163 3.452291 34 1 0 0.984166 7.984355 5.301524 35 1 0 -2.195674 8.924096 4.116280 36 1 0 -2.751518 7.048805 8.935518 37 1 0 -1.056132 6.799141 10.478813 38 1 0 0.585202 5.774205 12.005610 39 1 0 3.171194 4.938553 8.671781 40 1 0 1.505910 5.946687 7.135455 41 1 0 1.964074 8.743447 2.368300 42 1 0 0.391086 11.011753 -0.911542 43 1 0 -1.638639 11.581028 0.486664 44 1 0 -0.933297 11.037687 4.900453 45 1 0 -0.173295 10.049974 6.169146 46 1 0 -0.411245 6.478193 3.653643 47 1 0 -2.187182 6.460192 3.608848 48 1 0 -1.280146 7.382880 2.396569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823526 0.000000 3 F 8.713363 5.416095 0.000000 4 O 4.663112 4.225958 4.799022 0.000000 5 N 5.454138 3.844726 5.507747 2.824903 0.000000 6 N 5.981079 5.147123 6.087355 3.062432 1.348047 7 N 7.641007 5.267170 5.406645 4.432506 2.188793 8 N 2.555656 5.212979 7.462983 2.804196 4.379146 9 N 9.344341 12.640122 13.291527 9.064861 10.174423 10 C 7.255012 5.796692 5.984990 4.013146 2.081592 11 C 6.586436 3.962728 5.069321 3.758256 1.345587 12 C 4.073150 2.989376 5.801238 2.416402 1.449184 13 C 4.022449 2.863792 4.882559 1.404818 2.478910 14 C 2.842121 2.977945 5.883183 2.440107 3.839812 15 C 3.722860 3.832667 5.626645 2.925478 5.026486 16 C 1.734704 4.171898 7.186176 2.959714 4.269376 17 C 1.717227 6.248900 9.559036 5.019426 5.935955 18 C 2.539747 6.279887 8.836570 4.123388 5.350306 19 C 8.189420 11.526199 12.386640 8.035523 9.179109 20 C 3.984813 7.573577 9.562203 4.807002 6.061865 21 C 4.697304 8.642215 10.906883 6.124627 7.050960 22 C 6.072239 9.874933 11.722792 7.013718 7.961592 23 C 6.755950 10.156429 11.327522 6.815044 8.004460 24 C 6.293455 9.271912 10.041355 5.664007 7.149821 25 C 4.977462 7.949793 9.085659 4.526355 6.126415 26 C 5.239646 2.369810 3.620101 2.354711 2.964302 27 C 6.417354 3.621561 2.346225 2.649066 3.586784 28 C 7.575198 4.072907 1.343195 4.034810 4.585762 29 C 7.799627 3.615565 2.348954 4.945386 5.057137 30 C 6.865691 2.344451 3.607177 4.793869 4.634331 31 C 5.545957 1.353885 4.062410 3.678136 3.623684 32 H 8.058204 6.870816 6.612351 4.736131 3.122827 33 H 6.738304 3.345211 4.866276 4.243790 2.134601 34 H 4.174964 4.769774 5.748637 0.974052 3.193806 35 H 2.832928 2.247927 6.200979 3.357905 4.124846 36 H 2.453405 7.151749 10.636830 6.083263 6.861678 37 H 4.418427 8.631758 11.410580 6.619109 7.296408 38 H 6.772164 10.728970 12.764234 8.034072 8.809922 39 H 7.120611 9.731432 9.907470 5.854025 7.480779 40 H 4.917790 7.347649 8.089169 3.677692 5.628524 41 H 6.583551 4.512016 2.586519 2.261294 3.714074 42 H 8.832109 4.506323 2.587884 5.988185 6.019440 43 H 7.287418 2.556273 4.508229 5.759966 5.365107 44 H 4.097876 2.295514 6.132933 3.359039 2.079503 45 H 3.530085 3.835357 6.740258 2.708674 2.046900 46 H 4.207492 4.673682 5.548229 2.578859 5.132331 47 H 3.481047 4.402414 6.595634 3.916703 5.940373 48 H 4.618591 3.530992 4.882544 3.303011 5.218968 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470693 6.433664 0.000000 9 N 9.213575 11.324250 7.629220 0.000000 10 C 1.319479 1.359539 5.757509 10.016201 0.000000 11 C 2.201929 1.320056 5.656243 11.365693 2.088283 12 C 2.433889 3.602149 3.346983 10.005358 3.473434 13 C 3.282263 4.361564 2.971116 10.019749 4.255468 14 C 4.613238 5.856038 2.478043 10.050363 5.709917 15 C 5.706745 6.850638 3.165565 10.352525 6.719646 16 C 4.741019 6.423317 1.301393 8.886040 6.000181 17 C 6.087823 8.068909 2.308038 7.753327 7.405101 18 C 5.291402 7.393441 1.381205 6.860458 6.598339 19 C 8.286336 10.449369 6.488662 1.157800 9.171154 20 C 5.678545 7.904953 2.466499 5.386241 6.910520 21 C 6.593805 8.840151 3.731544 4.830830 7.790175 22 C 7.315501 9.569819 4.876909 3.508051 8.409582 23 C 7.228502 9.448543 5.082841 2.596128 8.228995 24 C 6.402868 8.577997 4.250879 3.509154 7.398179 25 C 5.572161 7.763721 2.869475 4.832730 6.694398 26 C 3.974795 4.258983 4.436158 11.377568 4.571694 27 C 4.318628 4.307260 5.220207 11.593867 4.644884 28 C 5.384467 4.840111 6.568733 12.923454 5.462034 29 C 6.077297 5.305172 7.225925 13.985091 6.143832 30 C 5.838432 5.262095 6.684971 13.814206 6.087948 31 C 4.854497 4.757396 5.348723 12.572525 5.350177 32 H 2.099379 2.151779 6.388367 9.748106 1.080648 33 H 3.230186 2.150226 6.131338 12.296002 3.149486 34 H 3.196834 4.953852 1.989094 8.185378 4.315634 35 H 5.108311 6.105179 3.321275 10.944458 6.143880 36 H 6.963912 8.968301 3.350659 7.705474 8.270296 37 H 6.962686 9.159950 4.068344 5.637023 8.184508 38 H 8.148848 10.386794 5.836385 3.486445 9.215183 39 H 6.656484 8.724221 4.893687 3.488569 7.530031 40 H 5.151284 7.234374 2.520580 5.648859 6.243730 41 H 4.115240 4.381577 4.989537 10.819216 4.448707 42 H 7.014199 6.012405 8.301158 14.995913 6.952489 43 H 6.635115 5.943187 7.431668 14.705191 6.862544 44 H 3.262832 3.973285 4.035708 10.906529 4.128596 45 H 2.517043 4.195414 2.730773 9.136755 3.752602 46 H 5.578992 6.864230 2.969692 9.615416 6.578054 47 H 6.621084 7.852121 3.465585 10.532064 7.696646 48 H 6.030032 6.830246 4.170485 11.310943 6.892785 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337451 1.550170 0.000000 14 C 4.755682 2.547985 1.560059 0.000000 15 C 5.825999 3.914212 2.550751 1.534577 0.000000 16 C 5.433964 2.956617 2.519087 1.506595 2.483367 17 C 7.215310 4.762324 4.811561 3.914158 4.678264 18 C 6.676629 4.354650 4.269941 3.670102 4.345214 19 C 10.405458 8.932838 8.939942 8.923904 9.256592 20 C 7.401350 5.332682 5.288847 4.937124 5.476670 21 C 8.389606 6.364599 6.525121 6.143609 6.766535 22 C 9.275358 7.444714 7.595371 7.343220 7.880858 23 C 9.276365 7.635765 7.630911 7.538011 7.919876 24 C 8.393852 6.804063 6.610694 6.600954 6.860534 25 C 7.410506 5.606932 5.353541 5.237970 5.549807 26 C 3.204844 2.506216 1.524008 2.531158 3.007443 27 C 3.585784 3.567372 2.536667 3.624137 3.676920 28 C 4.216067 4.697443 3.806866 4.769540 4.686273 29 C 4.522012 5.053059 4.347782 5.121564 5.140116 30 C 4.220702 4.367318 3.843092 4.414620 4.682503 31 C 3.565552 3.090522 2.553928 3.112108 3.645288 32 H 3.131690 4.459109 5.181263 6.615915 7.564971 33 H 1.081526 2.858230 3.533796 4.812068 5.838693 34 H 4.330550 2.639184 1.931182 2.516931 3.080910 35 H 4.882057 2.764148 2.165460 1.093078 2.160175 36 H 8.138617 5.719255 5.869600 4.950120 5.679283 37 H 8.625080 6.510611 6.806999 6.303877 7.043738 38 H 10.114055 8.304099 8.555273 8.274771 8.862252 39 H 8.648557 7.269313 6.960563 7.081615 7.203354 40 H 6.857364 5.126905 4.641875 4.613480 4.772160 41 H 3.893027 3.818178 2.738815 3.875532 3.820464 42 H 5.345602 6.097972 5.430693 6.173528 6.109560 43 H 4.877131 5.043948 4.688095 5.085036 5.399722 44 H 2.739811 1.091309 2.188556 2.812826 4.236295 45 H 3.312782 1.091497 2.178737 2.764244 4.187536 46 H 5.995616 4.196730 2.768766 2.164384 1.091919 47 H 6.786050 4.711301 3.502286 2.170087 1.092080 48 H 5.787711 4.240021 2.811286 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430408 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737538 6.609164 5.702665 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715907 3.024817 2.502026 3.721408 1.400894 22 C 5.973023 4.402656 3.774264 2.455102 2.421011 23 C 6.315639 5.195995 4.264348 1.438328 2.790114 24 C 5.539663 4.938894 3.764967 2.455422 2.420930 25 C 4.155423 3.758404 2.487088 3.722705 1.400266 26 C 3.861099 6.236591 5.760364 10.324579 6.780054 27 C 4.887742 7.254515 6.588928 10.604572 7.422730 28 C 6.137823 8.539382 7.938890 11.952568 8.804183 29 C 6.574855 8.973967 8.562235 12.974723 9.576883 30 C 5.853881 8.177511 7.947017 12.754510 9.093681 31 C 4.505688 6.812056 6.585292 11.493596 7.752662 32 H 6.794398 8.027944 7.129958 8.996357 7.234694 33 H 5.689550 7.596771 7.198252 11.304568 8.074361 34 H 2.498514 4.254648 3.238598 7.131600 3.837377 35 H 2.120639 4.258132 4.328279 9.804369 5.703435 36 H 3.489110 1.079825 2.209507 6.601057 2.936012 37 H 4.817915 2.735732 2.724553 4.588809 2.160536 38 H 6.862122 5.069347 4.649797 2.672808 3.405717 39 H 6.185192 5.879160 4.636420 2.673509 3.405666 40 H 3.775452 4.026354 2.685159 4.598348 2.150296 41 H 4.926457 7.183801 6.342026 9.873592 6.990620 42 H 7.640132 10.040753 9.640469 14.000252 10.650482 43 H 6.487057 8.716803 8.629860 13.627469 9.850506 44 H 3.345130 5.071586 4.942257 9.817323 6.063206 45 H 2.569449 3.921491 3.503311 8.052636 4.427163 46 H 2.756640 4.792192 4.175596 8.556180 5.070464 47 H 2.695585 4.495167 4.396658 9.427709 5.582087 48 H 3.437607 5.711939 5.400005 10.231277 6.522209 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791004 2.428474 1.398923 0.000000 25 C 2.416862 2.791649 2.407601 1.387000 0.000000 26 C 8.039703 9.088893 9.052705 7.960430 6.744944 27 C 8.742989 9.662100 9.429786 8.224128 7.130902 28 C 10.124851 11.048131 10.798514 9.574715 8.501721 29 C 10.856424 11.878742 11.758052 10.592737 9.439694 30 C 10.305048 11.424550 11.465015 10.395844 9.157449 31 C 8.941645 10.082128 10.177887 9.157416 7.889918 32 H 8.031682 8.485574 8.196312 7.411084 6.895999 33 H 9.086055 10.059220 10.122928 9.227758 8.162420 34 H 5.161045 6.046583 5.877826 4.761843 3.580744 35 H 6.797577 8.069322 8.395011 7.546211 6.170059 36 H 2.925181 4.245387 5.260725 5.278621 4.282394 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408798 3.875633 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332256 9.136739 8.770682 7.509925 6.517884 42 H 11.935846 12.948637 12.801982 11.617380 10.484455 43 H 11.011483 12.183018 12.309353 11.289482 10.019123 44 H 7.008722 8.169516 8.489998 7.733543 6.498903 45 H 5.361580 6.453527 6.740559 6.028541 4.845765 46 H 6.427438 7.413072 7.282457 6.126883 4.895395 47 H 6.781937 7.935319 8.076693 7.110741 5.798517 48 H 7.826860 8.927786 8.917613 7.806817 6.524836 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540759 5.471665 6.257557 7.030348 7.084579 33 H 3.038488 3.522528 3.890539 3.874908 3.430506 34 H 3.200153 3.616441 5.002471 5.883955 5.639436 35 H 2.741853 4.021309 4.968899 5.020346 4.064575 36 H 7.287555 8.328412 9.606752 10.007815 9.164827 37 H 8.326344 9.168270 10.531930 11.147219 10.472172 38 H 10.062381 10.680535 12.066686 12.865782 12.364969 39 H 8.198362 8.280094 9.582915 10.695514 10.638741 40 H 5.936224 6.206499 7.557932 8.548017 8.358881 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166664 1.083613 44 H 2.743355 3.986072 4.912565 4.963866 4.030672 45 H 3.457080 4.471203 5.688122 6.112648 5.416165 46 H 3.348593 3.696515 4.803834 5.520223 5.293091 47 H 4.008413 4.732345 5.658975 5.992654 5.437890 48 H 2.668312 3.178566 3.940600 4.284058 3.914594 31 32 33 34 35 31 C 0.000000 32 H 6.387107 0.000000 33 H 2.975617 4.164453 0.000000 34 H 4.435080 4.943895 4.908533 0.000000 35 H 2.795157 7.125465 4.727477 3.521263 0.000000 36 H 7.803607 8.848454 8.522590 5.294951 5.201032 37 H 9.090490 8.496012 9.251906 5.689628 6.804103 38 H 11.009097 9.252765 10.899746 7.070269 8.938490 39 H 9.472644 7.447767 9.512662 5.041690 8.089525 40 H 7.147427 6.504710 7.574830 2.790630 5.628686 41 H 3.371744 5.127949 4.106744 3.184374 4.515702 42 H 3.388299 7.790162 4.636833 6.936791 6.027324 43 H 2.134360 7.878982 3.949432 6.557289 4.532515 44 H 2.796471 5.164342 2.700424 3.627720 2.583755 45 H 4.097984 4.600120 3.801251 2.521759 3.093845 46 H 4.290351 7.312741 6.170764 2.632719 3.062786 47 H 4.443580 8.541667 6.760773 3.904571 2.515627 48 H 3.114253 7.776419 5.645520 3.731976 2.484138 36 37 38 39 40 36 H 0.000000 37 H 2.306172 0.000000 38 H 4.709966 2.464869 0.000000 39 H 6.292952 4.959580 4.301173 0.000000 40 H 4.751903 4.297531 4.959421 2.479880 0.000000 41 H 8.260567 8.870309 10.178184 7.461114 5.545949 42 H 11.070027 12.230320 13.939957 11.681303 9.573499 43 H 9.652081 11.092736 13.090102 11.586764 9.265010 44 H 5.958091 7.007029 8.971807 8.262517 6.071511 45 H 4.827740 5.469968 7.274740 6.601168 4.537670 46 H 5.805228 6.863077 8.440608 6.355004 4.010112 47 H 5.388724 6.970694 8.869177 7.527341 5.132209 48 H 6.710768 8.106393 9.919730 8.072636 5.681708 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479966 5.961036 4.502695 0.000000 45 H 4.552119 7.167962 6.064812 1.778415 0.000000 46 H 3.525000 6.483658 6.129860 4.755634 4.375157 47 H 4.897462 6.913617 6.022616 4.918733 4.847412 48 H 3.518082 5.187034 4.626089 4.443799 4.750879 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361361 0.0722607 0.0650451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9200379413 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2547. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 1278 224. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1443. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2419 619. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 A.U. after 2 cycles NFock= 2 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 0.000000111 -0.000003383 -0.000001498 2 9 -0.000001022 -0.000001442 -0.000000322 3 9 0.000001334 0.000003445 0.000001149 4 8 0.000000544 0.000001042 0.000000300 5 7 -0.000002276 0.000000903 0.000001055 6 7 -0.000002350 0.000001610 0.000001604 7 7 -0.000003391 0.000002440 0.000002193 8 7 0.000000703 -0.000001127 -0.000000837 9 7 0.000001242 0.000001187 0.000000145 10 6 -0.000002920 0.000002520 0.000001980 11 6 -0.000002699 0.000001447 0.000001392 12 6 -0.000001571 -0.000000262 0.000000349 13 6 -0.000000107 -0.000000120 0.000000024 14 6 0.000000647 -0.000001202 -0.000000725 15 6 0.000002163 -0.000000924 -0.000001098 16 6 0.000000415 -0.000001665 -0.000000940 17 6 0.000000049 -0.000002987 -0.000001440 18 6 0.000000344 -0.000001774 -0.000000835 19 6 0.000000963 0.000000791 -0.000000088 20 6 0.000000599 -0.000001145 -0.000000681 21 6 0.000000058 -0.000001757 -0.000000734 22 6 0.000000311 -0.000001173 -0.000000622 23 6 0.000000957 0.000000056 -0.000000231 24 6 0.000001421 0.000000679 -0.000000027 25 6 0.000001360 0.000000060 -0.000000368 26 6 0.000000029 0.000000574 0.000000220 27 6 0.000000692 0.000001794 0.000000605 28 6 0.000000823 0.000002232 0.000000703 29 6 0.000000222 0.000001494 0.000000616 30 6 -0.000000350 0.000000220 0.000000231 31 6 -0.000000408 -0.000000206 0.000000003 32 1 -0.000003202 0.000003304 0.000002515 33 1 -0.000002843 0.000000973 0.000001352 34 1 0.000000567 0.000000641 0.000000127 35 1 0.000000206 -0.000001961 -0.000000920 36 1 -0.000000068 -0.000003821 -0.000001699 37 1 -0.000000484 -0.000002692 -0.000001077 38 1 -0.000000183 -0.000001620 -0.000000700 39 1 0.000001934 0.000001668 0.000000128 40 1 0.000001660 0.000000579 -0.000000282 41 1 0.000001094 0.000002388 0.000000748 42 1 0.000000353 0.000001879 0.000000732 43 1 -0.000000752 -0.000000402 0.000000056 44 1 -0.000002085 -0.000001004 0.000000199 45 1 -0.000001710 -0.000000686 0.000000239 46 1 0.000002631 -0.000000174 -0.000000899 47 1 0.000002670 -0.000001790 -0.000001642 48 1 0.000002320 -0.000000611 -0.000001000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003821 RMS 0.000001442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000291 RMS 0.000000060 Search for a local minimum. Step number 132 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 132 DE= -4.82D-11 DEPred=-2.45D-12 R= 1.96D+01 Trust test= 1.96D+01 RLast= 2.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00204 0.00307 0.00342 0.00554 0.00700 Eigenvalues --- 0.00862 0.01022 0.01317 0.01495 0.01648 Eigenvalues --- 0.01750 0.01832 0.01930 0.02101 0.02112 Eigenvalues --- 0.02153 0.02162 0.02195 0.02200 0.02205 Eigenvalues --- 0.02212 0.02220 0.02227 0.02234 0.02243 Eigenvalues --- 0.02268 0.02276 0.02287 0.02338 0.02474 Eigenvalues --- 0.02491 0.02807 0.03203 0.03739 0.04586 Eigenvalues --- 0.04886 0.05168 0.05396 0.05508 0.05599 Eigenvalues --- 0.05668 0.06044 0.06678 0.06824 0.07035 Eigenvalues --- 0.07976 0.08247 0.08717 0.09532 0.12767 Eigenvalues --- 0.15027 0.15688 0.15949 0.15984 0.15987 Eigenvalues --- 0.16002 0.16005 0.16005 0.16012 0.16014 Eigenvalues --- 0.16048 0.16089 0.16276 0.17225 0.17754 Eigenvalues --- 0.18969 0.20197 0.21973 0.22034 0.22218 Eigenvalues --- 0.22971 0.22995 0.23458 0.23813 0.24209 Eigenvalues --- 0.24499 0.24660 0.24961 0.24975 0.25001 Eigenvalues --- 0.25176 0.25733 0.25913 0.26423 0.28041 Eigenvalues --- 0.29380 0.29564 0.30240 0.31245 0.31700 Eigenvalues --- 0.33340 0.34317 0.34531 0.34644 0.34686 Eigenvalues --- 0.34770 0.35022 0.35045 0.35456 0.35492 Eigenvalues --- 0.35517 0.35549 0.35571 0.35601 0.35704 Eigenvalues --- 0.35759 0.35879 0.36119 0.36500 0.38192 Eigenvalues --- 0.38528 0.39954 0.40565 0.42587 0.42705 Eigenvalues --- 0.43315 0.44137 0.45838 0.46290 0.46714 Eigenvalues --- 0.46977 0.47136 0.47388 0.47807 0.47862 Eigenvalues --- 0.48120 0.49497 0.50525 0.52619 0.52842 Eigenvalues --- 0.53515 0.54115 0.54491 0.56867 0.60117 Eigenvalues --- 0.65158 0.68757 1.31058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-8.39768643D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04242958D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003536 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 -0.00000 0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 -0.00000 0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 -0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 0.00000 0.00000 0.00000 0.00000 2.65472 R6 1.84069 0.00000 0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 0.00000 0.00000 0.00000 0.00000 2.54744 R8 2.54279 0.00000 0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 -0.00000 0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 -0.00000 0.00000 0.00000 0.00000 2.56916 R12 2.49454 -0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 -0.00000 0.00000 0.00000 0.00000 2.45928 R14 2.61010 0.00000 0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R17 2.04379 -0.00000 0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 0.00000 0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.94808 -0.00000 0.00000 0.00000 0.00000 2.94809 R22 2.87996 0.00000 0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 0.00000 0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 -0.00000 0.00000 -0.00000 -0.00000 2.84705 R25 2.06562 -0.00000 0.00000 -0.00000 -0.00000 2.06562 R26 2.06343 0.00000 0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58320 0.00000 0.00000 0.00000 0.00000 2.58320 R30 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 0.00000 0.00000 0.00000 0.00000 2.78605 R32 2.71805 -0.00000 0.00000 -0.00000 -0.00000 2.71805 R33 2.64731 0.00000 0.00000 -0.00000 -0.00000 2.64731 R34 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R35 2.61895 -0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R37 2.64540 -0.00000 0.00000 -0.00000 -0.00000 2.64540 R38 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 R39 2.64358 -0.00000 0.00000 0.00000 0.00000 2.64358 R40 2.62105 -0.00000 0.00000 -0.00000 -0.00000 2.62105 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63477 0.00000 0.00000 0.00000 0.00000 2.63477 R44 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R45 2.62003 0.00000 0.00000 -0.00000 -0.00000 2.62003 R46 2.04525 0.00000 0.00000 0.00000 0.00000 2.04525 R47 2.61831 0.00000 0.00000 0.00000 0.00000 2.61831 R48 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61669 -0.00000 0.00000 0.00000 0.00000 2.61669 R51 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 A1 1.56221 0.00000 0.00000 0.00000 0.00000 1.56221 A2 1.87019 0.00000 0.00000 0.00000 0.00000 1.87019 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11010 -0.00000 0.00000 -0.00000 -0.00000 2.11009 A5 2.25696 0.00000 0.00000 0.00000 0.00000 2.25696 A6 1.79034 -0.00000 0.00000 -0.00000 -0.00000 1.79034 A7 1.78701 0.00000 0.00000 0.00000 0.00000 1.78701 A8 1.95474 -0.00000 0.00000 -0.00000 -0.00000 1.95473 A9 2.00678 -0.00000 0.00000 -0.00000 -0.00000 2.00678 A10 2.12408 -0.00000 0.00000 -0.00000 -0.00000 2.12408 A11 2.15231 0.00000 0.00000 0.00000 0.00000 2.15231 A12 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A13 2.14307 0.00000 0.00000 0.00000 0.00000 2.14307 A14 2.21343 0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94488 0.00000 0.00000 -0.00000 -0.00000 1.94488 A16 1.90357 -0.00000 0.00000 0.00000 0.00000 1.90357 A17 1.85871 -0.00000 0.00000 -0.00000 -0.00000 1.85871 A18 1.93203 -0.00000 0.00000 0.00000 0.00000 1.93203 A19 1.91832 0.00000 0.00000 0.00000 0.00000 1.91832 A20 1.90455 0.00000 0.00000 -0.00000 -0.00000 1.90455 A21 1.91323 0.00000 0.00000 -0.00000 -0.00000 1.91323 A22 1.93146 0.00000 0.00000 -0.00000 -0.00000 1.93146 A23 1.86668 -0.00000 0.00000 0.00000 0.00000 1.86668 A24 1.92012 -0.00000 0.00000 0.00000 0.00000 1.92012 A25 1.90626 -0.00000 0.00000 -0.00000 -0.00000 1.90626 A26 1.92525 0.00000 0.00000 0.00000 0.00000 1.92525 A27 1.93770 0.00000 0.00000 -0.00000 -0.00000 1.93770 A28 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92767 A29 1.88702 -0.00000 0.00000 0.00000 0.00000 1.88702 A30 1.91087 0.00000 0.00000 0.00000 0.00000 1.91087 A31 1.91011 -0.00000 0.00000 0.00000 0.00000 1.91011 A32 1.88964 0.00000 0.00000 0.00000 0.00000 1.88964 A33 1.91705 0.00000 0.00000 0.00000 0.00000 1.91705 A34 1.92474 0.00000 0.00000 -0.00000 -0.00000 1.92474 A35 1.92856 0.00000 0.00000 -0.00000 -0.00000 1.92856 A36 1.90015 -0.00000 0.00000 -0.00000 -0.00000 1.90015 A37 1.89871 -0.00000 0.00000 -0.00000 -0.00000 1.89871 A38 1.89408 -0.00000 0.00000 0.00000 0.00000 1.89408 A39 1.98777 0.00000 0.00000 0.00000 0.00000 1.98777 A40 2.13580 0.00000 0.00000 0.00000 0.00000 2.13580 A41 2.15944 -0.00000 0.00000 -0.00000 -0.00000 2.15943 A42 1.92602 -0.00000 0.00000 -0.00000 -0.00000 1.92602 A43 2.11003 0.00000 0.00000 0.00000 0.00000 2.11004 A44 2.24687 -0.00000 0.00000 -0.00000 -0.00000 2.24687 A45 1.99397 -0.00000 0.00000 0.00000 0.00000 1.99397 A46 2.08477 -0.00000 0.00000 -0.00000 -0.00000 2.08477 A47 2.20435 0.00000 0.00000 0.00000 0.00000 2.20435 A48 2.11087 0.00000 0.00000 0.00000 0.00000 2.11088 A49 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09071 A50 2.08159 -0.00000 0.00000 0.00000 0.00000 2.08159 A51 2.10532 -0.00000 0.00000 -0.00000 -0.00000 2.10532 A52 2.09789 0.00000 0.00000 -0.00000 -0.00000 2.09789 A53 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A54 2.08665 0.00000 0.00000 0.00000 0.00000 2.08665 A55 2.10323 -0.00000 0.00000 -0.00000 -0.00000 2.10323 A56 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A57 2.09026 0.00000 0.00000 0.00000 0.00000 2.09026 A58 2.09188 -0.00000 0.00000 -0.00000 -0.00000 2.09188 A59 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A60 2.08712 0.00000 0.00000 -0.00000 -0.00000 2.08711 A61 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A62 2.10304 -0.00000 0.00000 0.00000 0.00000 2.10304 A63 2.10460 -0.00000 0.00000 -0.00000 -0.00000 2.10460 A64 2.08331 -0.00000 0.00000 -0.00000 -0.00000 2.08331 A65 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 A66 2.10619 0.00000 0.00000 0.00000 0.00000 2.10619 A67 2.12969 -0.00000 0.00000 -0.00000 -0.00000 2.12969 A68 2.04686 -0.00000 0.00000 0.00000 0.00000 2.04686 A69 2.08798 -0.00000 0.00000 -0.00000 -0.00000 2.08798 A70 2.09456 0.00000 0.00000 0.00000 0.00000 2.09456 A71 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A72 2.06855 0.00000 0.00000 -0.00000 -0.00000 2.06855 A73 2.07361 0.00000 0.00000 -0.00000 -0.00000 2.07361 A74 2.14102 -0.00000 0.00000 0.00000 0.00000 2.14102 A75 2.06273 0.00000 0.00000 -0.00000 -0.00000 2.06273 A76 2.09680 -0.00000 0.00000 -0.00000 -0.00000 2.09680 A77 2.12366 -0.00000 0.00000 0.00000 0.00000 2.12366 A78 2.07872 -0.00000 0.00000 -0.00000 -0.00000 2.07872 A79 2.12408 -0.00000 0.00000 0.00000 0.00000 2.12408 A80 2.08038 0.00000 0.00000 0.00000 0.00000 2.08038 A81 2.07886 -0.00000 0.00000 -0.00000 -0.00000 2.07886 A82 2.05521 0.00000 0.00000 0.00000 0.00000 2.05521 A83 2.14905 0.00000 0.00000 0.00000 0.00000 2.14905 A84 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A85 3.14239 0.00000 0.00000 -0.00000 -0.00000 3.14239 D1 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D2 3.12117 0.00000 0.00000 0.00001 0.00001 3.12118 D3 0.00725 -0.00000 0.00000 -0.00000 -0.00000 0.00725 D4 -3.11191 -0.00000 0.00000 0.00000 0.00000 -3.11190 D5 1.22208 -0.00000 0.00000 0.00001 0.00001 1.22209 D6 -0.89884 0.00000 0.00000 0.00001 0.00001 -0.89883 D7 -2.99643 -0.00000 0.00000 0.00001 0.00001 -2.99642 D8 0.00661 -0.00000 0.00000 0.00000 0.00000 0.00661 D9 3.08373 0.00000 0.00000 -0.00001 -0.00001 3.08372 D10 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D11 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D12 -3.07813 -0.00000 0.00000 0.00001 0.00001 -3.07813 D13 0.07135 -0.00000 0.00000 0.00001 0.00001 0.07136 D14 -1.57687 -0.00000 0.00000 -0.00000 -0.00000 -1.57687 D15 2.56816 -0.00000 0.00000 -0.00000 -0.00000 2.56816 D16 0.51503 -0.00000 0.00000 -0.00000 -0.00000 0.51503 D17 1.48622 -0.00000 0.00000 -0.00001 -0.00001 1.48621 D18 -0.65194 -0.00000 0.00000 -0.00001 -0.00001 -0.65195 D19 -2.70506 -0.00000 0.00000 -0.00001 -0.00001 -2.70507 D20 -0.00326 0.00000 0.00000 0.00000 0.00000 -0.00326 D21 3.13163 -0.00000 0.00000 -0.00000 -0.00000 3.13162 D22 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D23 -3.13612 0.00000 0.00000 0.00000 0.00000 -3.13612 D24 0.00557 0.00000 0.00000 0.00000 0.00000 0.00557 D25 3.13887 0.00000 0.00000 -0.00000 -0.00000 3.13887 D26 -0.00653 -0.00000 0.00000 -0.00000 -0.00000 -0.00653 D27 -3.12782 -0.00000 0.00000 -0.00001 -0.00001 -3.12782 D28 0.01247 -0.00000 0.00000 -0.00000 -0.00000 0.01247 D29 3.14082 -0.00000 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0.00000 0.00000 -1.03971 D48 -0.02296 -0.00000 0.00000 -0.00000 -0.00000 -0.02297 D49 -3.13182 -0.00000 0.00000 -0.00000 -0.00000 -3.13182 D50 2.04625 0.00000 0.00000 -0.00000 -0.00000 2.04625 D51 -1.06261 0.00000 0.00000 -0.00000 -0.00000 -1.06261 D52 -2.12453 -0.00000 0.00000 -0.00000 -0.00000 -2.12453 D53 1.04980 -0.00000 0.00000 -0.00000 -0.00000 1.04980 D54 1.01250 -0.00000 0.00000 0.00001 0.00001 1.01251 D55 3.10675 -0.00000 0.00000 0.00001 0.00001 3.10675 D56 -1.08237 -0.00000 0.00000 0.00000 0.00000 -1.08237 D57 -1.12040 0.00000 0.00000 0.00001 0.00001 -1.12039 D58 0.97385 0.00000 0.00000 0.00001 0.00001 0.97386 D59 3.06791 0.00000 0.00000 0.00001 0.00001 3.06792 D60 3.09418 -0.00000 0.00000 0.00001 0.00001 3.09419 D61 -1.09476 -0.00000 0.00000 0.00001 0.00001 -1.09475 D62 0.99930 -0.00000 0.00000 0.00001 0.00001 0.99931 D63 2.35137 -0.00000 0.00000 -0.00005 -0.00005 2.35132 D64 -0.81220 -0.00000 0.00000 -0.00004 -0.00004 -0.81224 D65 -1.79293 -0.00000 0.00000 -0.00005 -0.00005 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D84 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D85 0.00697 -0.00000 0.00000 0.00000 0.00000 0.00697 D86 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D87 -3.11596 -0.00000 0.00000 0.00000 0.00000 -3.11596 D88 0.01623 0.00000 0.00000 0.00000 0.00000 0.01623 D89 3.13914 0.00000 0.00000 -0.00000 -0.00000 3.13914 D90 0.00129 0.00000 0.00000 -0.00000 -0.00000 0.00129 D91 0.00689 0.00000 0.00000 0.00000 0.00000 0.00689 D92 -3.13096 0.00000 0.00000 0.00000 0.00000 -3.13096 D93 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 D94 0.00238 0.00000 0.00000 0.00000 0.00000 0.00238 D95 -0.00465 0.00000 0.00000 0.00000 0.00000 -0.00465 D96 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D97 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D98 -3.13421 0.00000 0.00000 -0.00000 -0.00000 -3.13421 D99 3.13808 -0.00000 0.00000 0.00000 0.00000 3.13808 D100 0.00408 0.00000 0.00000 -0.00000 -0.00000 0.00408 D101 -3.11013 0.00000 0.00000 0.00000 0.00000 -3.11013 D102 0.02546 -0.00000 0.00000 0.00000 0.00000 0.02546 D103 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D104 3.13583 -0.00000 0.00000 -0.00000 -0.00000 3.13583 D105 -0.02050 -0.00000 0.00000 0.00000 0.00000 -0.02050 D106 3.10838 0.00000 0.00000 0.00000 0.00000 3.10838 D107 -3.13041 -0.00000 0.00000 0.00000 0.00000 -3.13041 D108 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D109 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14065 D110 0.00121 -0.00000 0.00000 -0.00000 -0.00000 0.00121 D111 0.00507 0.00000 0.00000 -0.00000 -0.00000 0.00507 D112 -3.13437 0.00000 0.00000 -0.00000 -0.00000 -3.13437 D113 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D114 -0.00006 0.00000 0.00000 -0.00000 -0.00000 -0.00006 D115 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D116 3.13938 0.00000 0.00000 0.00000 0.00000 3.13938 D117 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 3.14050 0.00000 0.00000 -0.00000 -0.00000 3.14050 D119 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D120 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D121 3.13044 -0.00000 0.00000 -0.00000 -0.00000 3.13044 D122 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D123 -0.01003 0.00000 0.00000 -0.00000 -0.00000 -0.01003 D124 -3.13907 -0.00000 0.00000 -0.00000 -0.00000 -3.13907 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 0.000035 0.000004 NO Predicted change in Energy=-2.731142D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963053 7.943662 6.660943 2 9 0 -2.017633 10.800373 2.891125 3 9 0 2.343927 9.541029 -0.062674 4 8 0 1.107465 8.410680 4.434448 5 7 0 1.136145 11.165379 5.059634 6 7 0 2.178838 10.894590 5.870002 7 7 0 2.712427 12.542366 4.419278 8 7 0 -0.481843 7.355699 6.489844 9 7 0 3.710804 4.230020 12.044734 10 6 0 3.096926 11.744510 5.450749 11 6 0 1.473355 12.143681 4.199506 12 6 0 -0.086404 10.390984 5.135923 13 6 0 -0.045359 9.171873 4.179309 14 6 0 -1.329326 8.305117 4.363565 15 6 0 -1.300534 7.076318 3.444789 16 6 0 -1.461619 7.858349 5.796298 17 6 0 -2.194843 7.254281 8.033341 18 6 0 -0.875560 7.013310 7.768703 19 6 0 2.937366 4.702977 11.324592 20 6 0 0.107871 6.426486 8.697199 21 6 0 -0.142398 6.376778 10.074660 22 6 0 0.779885 5.809651 10.939788 23 6 0 1.975706 5.289840 10.430394 24 6 0 2.242081 5.342131 9.058062 25 6 0 1.310293 5.908333 8.200767 26 6 0 0.057525 9.665802 2.741239 27 6 0 1.171731 9.358330 1.961517 28 6 0 1.260267 9.850198 0.668263 29 6 0 0.278753 10.647969 0.102632 30 6 0 -0.837672 10.960968 0.871632 31 6 0 -0.925923 10.468049 2.162610 32 1 0 4.074872 11.795157 5.907759 33 1 0 0.791974 12.527161 3.452271 34 1 0 0.984170 7.984374 5.301533 35 1 0 -2.195672 8.924074 4.116267 36 1 0 -2.751495 7.048885 8.935546 37 1 0 -1.056089 6.799204 10.478825 38 1 0 0.585237 5.774240 12.005612 39 1 0 3.171150 4.938456 8.671755 40 1 0 1.505872 5.946620 7.135440 41 1 0 1.964090 8.743472 2.368315 42 1 0 0.391090 11.011738 -0.911549 43 1 0 -1.638651 11.580994 0.486643 44 1 0 -0.933320 11.037693 4.900432 45 1 0 -0.173326 10.049994 6.169139 46 1 0 -0.411210 6.478188 3.653670 47 1 0 -2.187146 6.460170 3.608855 48 1 0 -1.280104 7.382855 2.396577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823499 0.000000 3 F 8.713360 5.416095 0.000000 4 O 4.663101 4.225958 4.799024 0.000000 5 N 5.454088 3.844734 5.507748 2.824897 0.000000 6 N 5.981021 5.147131 6.087366 3.062428 1.348047 7 N 7.640957 5.267187 5.406635 4.432489 2.188793 8 N 2.555656 5.212984 7.462984 2.804200 4.379160 9 N 9.344341 12.640138 13.291520 9.064863 10.174462 10 C 7.254955 5.796705 5.984995 4.013134 2.081592 11 C 6.586391 3.962744 5.069307 3.758240 1.345587 12 C 4.073105 2.989375 5.801236 2.416401 1.449184 13 C 4.022430 2.863790 4.882560 1.404818 2.478909 14 C 2.842122 2.977943 5.883185 2.440107 3.839812 15 C 3.722889 3.832669 5.626650 2.925475 5.026484 16 C 1.734703 4.171892 7.186177 2.959713 4.269367 17 C 1.717227 6.248884 9.559033 5.019416 5.935916 18 C 2.539747 6.279884 8.836568 4.123384 5.350298 19 C 8.189420 11.526214 12.386636 8.035526 9.179146 20 C 3.984813 7.573582 9.562201 4.807001 6.061875 21 C 4.697306 8.642215 10.906871 6.124615 7.050947 22 C 6.072240 9.874937 11.722780 7.013709 7.961592 23 C 6.755950 10.156441 11.327518 6.815046 8.004491 24 C 6.293454 9.271930 10.041361 5.664023 7.149876 25 C 4.977460 7.949808 9.085667 4.526372 6.126465 26 C 5.239632 2.369810 3.620101 2.354711 2.964306 27 C 6.417346 3.621561 2.346225 2.649068 3.586784 28 C 7.575191 4.072907 1.343195 4.034812 4.585765 29 C 7.799617 3.615564 2.348954 4.945387 5.057144 30 C 6.865676 2.344451 3.607177 4.793869 4.634339 31 C 5.545938 1.353885 4.062410 3.678136 3.623692 32 H 8.058144 6.870829 6.612362 4.736119 3.122827 33 H 6.738269 3.345232 4.866249 4.243774 2.134601 34 H 4.174952 4.769774 5.748638 0.974051 3.193807 35 H 2.832924 2.247925 6.200979 3.357906 4.124851 36 H 2.453406 7.151729 10.636826 6.083251 6.861629 37 H 4.418430 8.631750 11.410562 6.619088 7.296369 38 H 6.772167 10.728971 12.764217 8.034057 8.809909 39 H 7.120609 9.731456 9.907484 5.854051 7.480858 40 H 4.917786 7.347668 8.089188 3.677728 5.628598 41 H 6.583547 4.512016 2.586519 2.261296 3.714071 42 H 8.832100 4.506323 2.587884 5.988186 6.019447 43 H 7.287401 2.556273 4.508229 5.759966 5.365117 44 H 4.097835 2.295511 6.132925 3.359039 2.079503 45 H 3.530027 3.835351 6.740260 2.708677 2.046900 46 H 4.207517 4.673687 5.548243 2.578859 5.132329 47 H 3.481095 4.402412 6.595638 3.916703 5.940372 48 H 4.618619 3.530999 4.882544 3.303003 5.218967 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470701 6.433670 0.000000 9 N 9.213616 11.324285 7.629218 0.000000 10 C 1.319479 1.359539 5.757514 10.016239 0.000000 11 C 2.201929 1.320056 5.656254 11.365729 2.088284 12 C 2.433888 3.602149 3.347003 10.005395 3.473433 13 C 3.282263 4.361559 2.971123 10.019759 4.255464 14 C 4.613235 5.856035 2.478040 10.050357 5.709912 15 C 5.706740 6.850632 3.165544 10.352487 6.719638 16 C 4.741004 6.423306 1.301393 8.886039 6.000165 17 C 6.087772 8.068866 2.308039 7.753328 7.405050 18 C 5.291384 7.393427 1.381205 6.860457 6.598319 19 C 8.286373 10.449401 6.488660 1.157800 9.171187 20 C 5.678547 7.904955 2.466499 5.386240 6.910518 21 C 6.593778 8.840128 3.731544 4.830831 7.790143 22 C 7.315490 9.569808 4.876908 3.508052 8.409565 23 C 7.228531 9.448567 5.082839 2.596128 8.229020 24 C 6.402931 8.578049 4.250878 3.509152 7.398238 25 C 5.572216 7.763764 2.869474 4.832729 6.694447 26 C 3.974802 4.258983 4.436162 11.377574 4.571699 27 C 4.318636 4.307252 5.220209 11.593866 4.644886 28 C 5.384479 4.840108 6.568734 12.923452 5.462042 29 C 6.077311 5.305180 7.225927 13.985094 6.143847 30 C 5.838445 5.262111 6.684974 13.814214 6.087964 31 C 4.854507 4.757408 5.348727 12.572534 5.350189 32 H 2.099379 2.151779 6.388369 9.748144 1.080648 33 H 3.230187 2.150226 6.131352 12.296038 3.149486 34 H 3.196834 4.953841 1.989097 8.185381 4.315626 35 H 5.108313 6.105185 3.321277 10.944460 6.143883 36 H 6.963848 8.968247 3.350659 7.705476 8.270232 37 H 6.962628 9.159898 4.068344 5.637024 8.184445 38 H 8.148819 10.386768 5.836384 3.486447 9.215147 39 H 6.656578 8.724302 4.893686 3.488566 7.530124 40 H 5.151371 7.234444 2.520578 5.648858 6.243810 41 H 4.115245 4.381558 4.989539 10.819212 4.448701 42 H 7.014214 6.012415 8.301159 14.995915 6.952505 43 H 6.635129 5.943209 7.431671 14.705202 6.862563 44 H 3.262831 3.973288 4.035733 10.906574 4.128598 45 H 2.517041 4.195414 2.730798 9.136803 3.752601 46 H 5.578986 6.864220 2.969662 9.615363 6.578044 47 H 6.621079 7.852115 3.465563 10.532020 7.696638 48 H 6.030028 6.830240 4.170466 11.310900 6.892778 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337446 1.550169 0.000000 14 C 4.755682 2.547986 1.560060 0.000000 15 C 5.825995 3.914211 2.550751 1.534577 0.000000 16 C 5.433957 2.956611 2.519085 1.506594 2.483368 17 C 7.215275 4.762295 4.811549 3.914158 4.678277 18 C 6.676622 4.354651 4.269939 3.670100 4.345206 19 C 10.405491 8.932873 8.939952 8.923899 9.256556 20 C 7.401358 5.332698 5.288852 4.937122 5.476650 21 C 8.389592 6.364598 6.525115 6.143606 6.766523 22 C 9.275356 7.444724 7.595369 7.343217 7.880838 23 C 9.276392 7.635796 7.630920 7.538006 7.919844 24 C 8.393902 6.804112 6.610713 6.600950 6.860493 25 C 7.410549 5.606977 5.353560 5.237966 5.549769 26 C 3.204841 2.506216 1.524008 2.531158 3.007446 27 C 3.585771 3.567370 2.536667 3.624139 3.676924 28 C 4.216058 4.697441 3.806866 4.769541 4.686278 29 C 4.522014 5.053058 4.347782 5.121565 5.140121 30 C 4.220711 4.367317 3.843091 4.414620 4.682508 31 C 3.565561 3.090521 2.553927 3.112108 3.645292 32 H 3.131690 4.459108 5.181260 6.615910 7.564961 33 H 1.081526 2.858231 3.533790 4.812071 5.838692 34 H 4.330543 2.639191 1.931184 2.516928 3.080899 35 H 4.882065 2.764152 2.165462 1.093078 2.160175 36 H 8.138573 5.719219 5.869585 4.950120 5.679300 37 H 8.625043 6.510590 6.806984 6.303875 7.043736 38 H 10.114041 8.304099 8.555266 8.274767 8.862237 39 H 8.648629 7.269376 6.960591 7.081610 7.203304 40 H 6.857429 5.126967 4.641906 4.613475 4.772111 41 H 3.893007 3.818177 2.738816 3.875535 3.820467 42 H 5.345604 6.097971 5.430693 6.173529 6.109566 43 H 4.877146 5.043947 4.688094 5.085035 5.399727 44 H 2.739815 1.091309 2.188556 2.812831 4.236299 45 H 3.312784 1.091497 2.178737 2.764242 4.187533 46 H 5.995610 4.196730 2.768769 2.164384 1.091919 47 H 6.786047 4.711301 3.502285 2.170086 1.092080 48 H 5.787707 4.240020 2.811283 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737536 6.609164 5.702664 0.000000 20 C 3.595658 2.535438 1.474314 4.228442 0.000000 21 C 4.715907 3.024819 2.502026 3.721409 1.400894 22 C 5.973022 4.402658 3.774264 2.455102 2.421011 23 C 6.315638 5.195995 4.264347 1.438328 2.790114 24 C 5.539662 4.938894 3.764966 2.455422 2.420930 25 C 4.155422 3.758403 2.487088 3.722704 1.400266 26 C 3.861097 6.236581 5.760362 10.324586 6.780056 27 C 4.887742 7.254509 6.588926 10.604572 7.422730 28 C 6.137822 8.539376 7.938888 11.952568 8.804182 29 C 6.574854 8.973959 8.562233 12.974727 9.576883 30 C 5.853878 8.177501 7.947014 12.754518 9.093683 31 C 4.505685 6.812044 6.585290 11.493606 7.752665 32 H 6.794380 8.027887 7.129933 8.996389 7.234687 33 H 5.689547 7.596745 7.198251 11.304601 8.074373 34 H 2.498511 4.254637 3.238594 7.131603 3.837376 35 H 2.120639 4.258131 4.328281 9.804371 5.703437 36 H 3.489110 1.079825 2.209507 6.601058 2.936012 37 H 4.817915 2.735736 2.724554 4.588809 2.160536 38 H 6.862122 5.069350 4.649798 2.672808 3.405716 39 H 6.185190 5.879159 4.636419 2.673508 3.405666 40 H 3.775449 4.026351 2.685157 4.598349 2.150295 41 H 4.926458 7.183797 6.342024 9.873589 6.990618 42 H 7.640131 10.040746 9.640467 14.000254 10.650482 43 H 6.487053 8.716791 8.629858 13.627479 9.850509 44 H 3.345131 5.071565 4.942264 9.817365 6.063229 45 H 2.569439 3.921453 3.503311 8.052682 4.427185 46 H 2.756638 4.792200 4.175580 8.556130 5.070433 47 H 2.695590 4.495192 4.396654 9.427669 5.582068 48 H 3.437607 5.711951 5.399996 10.231239 6.522189 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428474 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039697 9.088890 9.052711 7.960444 6.744958 27 C 8.742979 9.662092 9.429786 8.224139 7.130914 28 C 10.124842 11.048122 10.798514 9.574724 8.501730 29 C 10.856417 11.878738 11.758055 10.592748 9.439704 30 C 10.305044 11.424549 11.465021 10.395857 9.157461 31 C 8.941641 10.082128 10.177895 9.157431 7.889931 32 H 8.031641 8.485549 8.196333 7.411145 6.896048 33 H 9.086050 10.059225 10.122956 9.227804 8.162460 34 H 5.161033 6.046575 5.877828 4.761858 3.580762 35 H 6.797581 8.069326 8.395014 7.546212 6.170059 36 H 2.925183 4.245390 5.260726 5.278620 4.282392 37 H 1.084723 2.136001 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875633 39 H 3.875114 3.408974 2.155312 1.084138 2.150646 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332244 9.136728 8.770680 7.509934 6.517895 42 H 11.935839 12.948631 12.801984 11.617390 10.484464 43 H 11.011481 12.183019 12.309361 11.289496 10.019135 44 H 7.008732 8.169536 8.490037 7.733595 6.498949 45 H 5.361582 6.453542 6.740600 6.028602 4.845822 46 H 6.427414 7.413040 7.282411 6.126828 4.895344 47 H 6.781931 7.935303 8.076658 7.110691 5.798471 48 H 7.826846 8.927765 8.917579 7.806774 6.524799 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540765 5.471670 6.257569 7.030366 7.084598 33 H 3.038479 3.522507 3.890518 3.874898 3.430511 34 H 3.200154 3.616441 5.002472 5.883955 5.639437 35 H 2.741853 4.021310 4.968898 5.020344 4.064573 36 H 7.287543 8.328404 9.606745 10.007805 9.164814 37 H 8.326330 9.168253 10.531913 11.147205 10.472161 38 H 10.062373 10.680521 12.066673 12.865773 12.364964 39 H 8.198384 8.280113 9.582931 10.695531 10.638761 40 H 5.936248 6.206521 7.557951 8.548035 8.358899 41 H 2.150525 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166664 1.083613 44 H 2.743351 3.986066 4.912557 4.963858 4.030666 45 H 3.457080 4.471204 5.688123 6.112648 5.416162 46 H 3.348601 3.696527 4.803847 5.520236 5.293102 47 H 4.008414 4.732347 5.658978 5.992655 5.437891 48 H 2.668312 3.178565 3.940601 4.284062 3.914600 31 32 33 34 35 31 C 0.000000 32 H 6.387120 0.000000 33 H 2.975624 4.164453 0.000000 34 H 4.435081 4.943887 4.908526 0.000000 35 H 2.795156 7.125467 4.727489 3.521263 0.000000 36 H 7.803592 8.848382 8.522557 5.294939 5.201031 37 H 9.090479 8.495937 9.251880 5.689608 6.804107 38 H 11.009094 9.252719 10.899740 7.070256 8.938495 39 H 9.472665 7.447868 9.512725 5.041715 8.089525 40 H 7.147447 6.504794 7.574887 2.790668 5.628684 41 H 3.371744 5.127947 4.106717 3.184375 4.515703 42 H 3.388299 7.790183 4.636824 6.936791 6.027322 43 H 2.134360 7.879004 3.949446 6.557289 4.532512 44 H 2.796466 5.164343 2.700430 3.627728 2.583764 45 H 4.097982 4.600119 3.801254 2.521770 3.093844 46 H 4.290359 7.312729 6.170761 2.632705 3.062786 47 H 4.443580 8.541657 6.760773 3.904562 2.515624 48 H 3.114259 7.776411 5.645519 3.731961 2.484140 36 37 38 39 40 36 H 0.000000 37 H 2.306178 0.000000 38 H 4.709969 2.464869 0.000000 39 H 6.292950 4.959580 4.301173 0.000000 40 H 4.751899 4.297531 4.959421 2.479880 0.000000 41 H 8.260562 8.870289 10.178167 7.461133 5.545974 42 H 11.070018 12.230306 13.939947 11.681319 9.573515 43 H 9.652067 11.092728 13.090100 11.586784 9.265026 44 H 5.958061 7.007020 8.971819 8.262581 6.071569 45 H 4.827693 5.469945 7.274744 6.601244 4.537745 46 H 5.805242 6.863065 8.440580 6.354939 4.010049 47 H 5.388758 6.970705 8.869168 7.527278 5.132146 48 H 6.710785 8.106391 9.919713 8.072584 5.681660 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957012 2.529592 0.000000 44 H 4.479961 5.961028 4.502689 0.000000 45 H 4.552122 7.167961 6.064809 1.778415 0.000000 46 H 3.525011 6.483671 6.129870 4.755639 4.375154 47 H 4.897465 6.913619 6.022615 4.918737 4.847409 48 H 3.518078 5.187039 4.626097 4.443803 4.750875 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361365 0.0722605 0.0650453 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9204595670 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000028 0.000018 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1494. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1358 255. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1494. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2345 1313. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 -0.000000163 -0.000003265 -0.000001508 2 9 -0.000001124 -0.000001372 -0.000000326 3 9 0.000001233 0.000003473 0.000001209 4 8 0.000000427 0.000001200 0.000000023 5 7 -0.000002083 0.000000479 0.000001207 6 7 -0.000002522 0.000001556 0.000001252 7 7 -0.000003197 0.000002435 0.000001991 8 7 0.000000462 -0.000000917 -0.000000374 9 7 0.000001184 0.000001195 0.000000246 10 6 -0.000003051 0.000002667 0.000002207 11 6 -0.000002867 0.000001617 0.000001642 12 6 -0.000001598 0.000000021 0.000000473 13 6 0.000000142 -0.000000317 0.000000079 14 6 0.000000743 -0.000001096 -0.000000760 15 6 0.000002037 -0.000000993 -0.000001175 16 6 0.000000716 -0.000002064 -0.000000927 17 6 0.000000297 -0.000003243 -0.000001455 18 6 0.000000524 -0.000001763 -0.000000978 19 6 0.000001174 0.000000722 -0.000000132 20 6 0.000000582 -0.000001079 -0.000000841 21 6 0.000000120 -0.000001815 -0.000000807 22 6 0.000000092 -0.000001092 -0.000000616 23 6 0.000000947 0.000000037 -0.000000201 24 6 0.000001393 0.000000745 -0.000000171 25 6 0.000001186 0.000000177 -0.000000313 26 6 0.000000170 0.000000452 0.000000203 27 6 0.000000629 0.000001759 0.000000619 28 6 0.000000889 0.000002200 0.000000614 29 6 0.000000312 0.000001469 0.000000625 30 6 -0.000000350 0.000000270 0.000000208 31 6 -0.000000398 -0.000000183 -0.000000066 32 1 -0.000003188 0.000003307 0.000002475 33 1 -0.000002868 0.000000977 0.000001313 34 1 0.000000471 0.000000607 0.000000146 35 1 0.000000214 -0.000001842 -0.000000927 36 1 -0.000000148 -0.000003813 -0.000001693 37 1 -0.000000501 -0.000002731 -0.000001056 38 1 -0.000000181 -0.000001657 -0.000000678 39 1 0.000001984 0.000001679 0.000000140 40 1 0.000001710 0.000000570 -0.000000207 41 1 0.000001063 0.000002382 0.000000753 42 1 0.000000351 0.000001879 0.000000743 43 1 -0.000000756 -0.000000382 0.000000064 44 1 -0.000002067 -0.000001044 0.000000274 45 1 -0.000001649 -0.000000668 0.000000190 46 1 0.000002675 -0.000000141 -0.000000854 47 1 0.000002686 -0.000001798 -0.000001638 48 1 0.000002298 -0.000000601 -0.000000997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003813 RMS 0.000001448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000341 RMS 0.000000070 Search for a local minimum. Step number 133 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 133 DE= 2.41D-11 DEPred=-2.73D-11 R=-8.82D-01 Trust test=-8.82D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00204 0.00307 0.00342 0.00554 0.00700 Eigenvalues --- 0.00862 0.01022 0.01317 0.01495 0.01648 Eigenvalues --- 0.01750 0.01832 0.01930 0.02101 0.02112 Eigenvalues --- 0.02153 0.02162 0.02195 0.02200 0.02205 Eigenvalues --- 0.02212 0.02220 0.02227 0.02234 0.02243 Eigenvalues --- 0.02268 0.02276 0.02287 0.02338 0.02474 Eigenvalues --- 0.02491 0.02807 0.03203 0.03739 0.04586 Eigenvalues --- 0.04886 0.05168 0.05396 0.05508 0.05599 Eigenvalues --- 0.05668 0.06044 0.06678 0.06824 0.07035 Eigenvalues --- 0.07976 0.08247 0.08717 0.09532 0.12767 Eigenvalues --- 0.15027 0.15688 0.15949 0.15984 0.15987 Eigenvalues --- 0.16002 0.16005 0.16005 0.16012 0.16014 Eigenvalues --- 0.16048 0.16089 0.16276 0.17225 0.17754 Eigenvalues --- 0.18969 0.20197 0.21973 0.22034 0.22218 Eigenvalues --- 0.22971 0.22995 0.23458 0.23813 0.24209 Eigenvalues --- 0.24499 0.24660 0.24961 0.24975 0.25001 Eigenvalues --- 0.25176 0.25733 0.25913 0.26423 0.28041 Eigenvalues --- 0.29380 0.29564 0.30240 0.31245 0.31700 Eigenvalues --- 0.33340 0.34317 0.34531 0.34644 0.34686 Eigenvalues --- 0.34770 0.35022 0.35045 0.35456 0.35492 Eigenvalues --- 0.35517 0.35549 0.35571 0.35601 0.35704 Eigenvalues --- 0.35759 0.35879 0.36119 0.36500 0.38192 Eigenvalues --- 0.38528 0.39954 0.40565 0.42587 0.42705 Eigenvalues --- 0.43315 0.44137 0.45838 0.46290 0.46714 Eigenvalues --- 0.46977 0.47136 0.47388 0.47807 0.47862 Eigenvalues --- 0.48120 0.49497 0.50525 0.52619 0.52842 Eigenvalues --- 0.53515 0.54115 0.54491 0.56867 0.60117 Eigenvalues --- 0.65158 0.68757 1.31058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-5.77659953D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04242978D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002213 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 0.00000 0.00000 3.27811 R2 3.24509 0.00000 0.00000 0.00000 0.00000 3.24509 R3 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R4 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 -0.00000 0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 0.00000 0.00000 0.00000 0.00000 1.84069 R7 2.54744 -0.00000 0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 0.00000 0.00000 0.00000 0.00000 2.54279 R9 2.73856 -0.00000 0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R11 2.56916 0.00000 0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 -0.00000 0.00000 -0.00000 -0.00000 2.45928 R14 2.61010 -0.00000 0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 0.00000 0.00000 -0.00000 -0.00000 2.18792 R16 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 R17 2.04379 0.00000 0.00000 0.00000 0.00000 2.04379 R18 2.92940 0.00000 0.00000 0.00000 0.00000 2.92940 R19 2.06227 -0.00000 0.00000 -0.00000 -0.00000 2.06227 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.94809 -0.00000 0.00000 -0.00000 -0.00000 2.94808 R22 2.87996 0.00000 0.00000 0.00000 0.00000 2.87996 R23 2.89993 0.00000 0.00000 0.00000 0.00000 2.89993 R24 2.84705 0.00000 0.00000 0.00000 0.00000 2.84705 R25 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 R26 2.06343 0.00000 0.00000 0.00000 0.00000 2.06343 R27 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R28 2.06416 0.00000 0.00000 -0.00000 -0.00000 2.06416 R29 2.58320 -0.00000 0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R31 2.78605 -0.00000 0.00000 -0.00000 -0.00000 2.78605 R32 2.71805 0.00000 0.00000 0.00000 0.00000 2.71805 R33 2.64731 0.00000 0.00000 0.00000 0.00000 2.64731 R34 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R35 2.61895 -0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R37 2.64540 0.00000 0.00000 0.00000 0.00000 2.64540 R38 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R39 2.64358 0.00000 0.00000 -0.00000 -0.00000 2.64358 R40 2.62105 -0.00000 0.00000 0.00000 0.00000 2.62105 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63477 -0.00000 0.00000 -0.00000 -0.00000 2.63477 R44 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R45 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R46 2.04525 -0.00000 0.00000 -0.00000 -0.00000 2.04525 R47 2.61831 -0.00000 0.00000 -0.00000 -0.00000 2.61831 R48 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61669 0.00000 0.00000 -0.00000 -0.00000 2.61669 R51 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 A1 1.56221 -0.00000 0.00000 -0.00000 -0.00000 1.56220 A2 1.87019 -0.00000 0.00000 -0.00000 -0.00000 1.87019 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11009 0.00000 0.00000 0.00000 0.00000 2.11010 A5 2.25696 -0.00000 0.00000 -0.00000 -0.00000 2.25696 A6 1.79034 0.00000 0.00000 -0.00000 -0.00000 1.79034 A7 1.78701 -0.00000 0.00000 -0.00000 -0.00000 1.78701 A8 1.95473 0.00000 0.00000 0.00000 0.00000 1.95474 A9 2.00678 0.00000 0.00000 0.00000 0.00000 2.00678 A10 2.12408 -0.00000 0.00000 -0.00000 -0.00000 2.12408 A11 2.15231 -0.00000 0.00000 -0.00000 -0.00000 2.15231 A12 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.14307 -0.00000 0.00000 -0.00000 -0.00000 2.14307 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94488 0.00000 0.00000 0.00000 0.00000 1.94488 A16 1.90357 -0.00000 0.00000 -0.00000 -0.00000 1.90357 A17 1.85871 -0.00000 0.00000 0.00000 0.00000 1.85871 A18 1.93203 0.00000 0.00000 -0.00000 -0.00000 1.93203 A19 1.91832 -0.00000 0.00000 -0.00000 -0.00000 1.91832 A20 1.90455 -0.00000 0.00000 0.00000 0.00000 1.90455 A21 1.91323 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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 0.000022 0.000004 NO Predicted change in Energy=-1.540149D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963064 7.943623 6.660932 2 9 0 -2.017621 10.800390 2.891139 3 9 0 2.343917 9.541018 -0.062681 4 8 0 1.107464 8.410662 4.434439 5 7 0 1.136162 11.165369 5.059627 6 7 0 2.178867 10.894577 5.869978 7 7 0 2.712426 12.542373 4.419265 8 7 0 -0.481842 7.355705 6.489848 9 7 0 3.710803 4.230051 12.044756 10 6 0 3.096944 11.744507 5.450721 11 6 0 1.473353 12.143684 4.199507 12 6 0 -0.086386 10.390973 5.135929 13 6 0 -0.045355 9.171866 4.179310 14 6 0 -1.329329 8.305122 4.363568 15 6 0 -1.300555 7.076329 3.444782 16 6 0 -1.461621 7.858343 5.796297 17 6 0 -2.194854 7.254242 8.033329 18 6 0 -0.875564 7.013297 7.768701 19 6 0 2.937367 4.703001 11.324607 20 6 0 0.107869 6.426484 8.697200 21 6 0 -0.142411 6.376763 10.074659 22 6 0 0.779873 5.809645 10.939792 23 6 0 1.975706 5.289855 10.430404 24 6 0 2.242093 5.342160 9.058075 25 6 0 1.310303 5.908353 8.200776 26 6 0 0.057527 9.665801 2.741241 27 6 0 1.171727 9.358322 1.961513 28 6 0 1.260263 9.850194 0.668261 29 6 0 0.278754 10.647977 0.102637 30 6 0 -0.837665 10.960983 0.871642 31 6 0 -0.925916 10.468059 2.162619 32 1 0 4.074896 11.795154 5.907718 33 1 0 0.791959 12.527168 3.452286 34 1 0 0.984170 7.984358 5.301526 35 1 0 -2.195670 8.924090 4.116278 36 1 0 -2.751510 7.048829 8.935527 37 1 0 -1.056112 6.799172 10.478819 38 1 0 0.585216 5.774224 12.005614 39 1 0 3.171171 4.938502 8.671774 40 1 0 1.505892 5.946649 7.135451 41 1 0 1.964081 8.743454 2.368306 42 1 0 0.391090 11.011749 -0.911543 43 1 0 -1.638640 11.581017 0.486659 44 1 0 -0.933305 11.037684 4.900453 45 1 0 -0.173294 10.049979 6.169146 46 1 0 -0.411233 6.478192 3.653651 47 1 0 -2.187169 6.460185 3.608852 48 1 0 -1.280134 7.382873 2.396572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823517 0.000000 3 F 8.713362 5.416095 0.000000 4 O 4.663110 4.225959 4.799022 0.000000 5 N 5.454124 3.844724 5.507743 2.824906 0.000000 6 N 5.981069 5.147122 6.087348 3.062435 1.348047 7 N 7.640992 5.267164 5.406641 4.432513 2.188793 8 N 2.555656 5.212982 7.462985 2.804199 4.379156 9 N 9.344340 12.640131 13.291530 9.064867 10.174450 10 C 7.255000 5.796689 5.984983 4.013151 2.081592 11 C 6.586419 3.962722 5.069320 3.758260 1.345588 12 C 4.073135 2.989377 5.801237 2.416402 1.449184 13 C 4.022443 2.863792 4.882559 1.404818 2.478910 14 C 2.842121 2.977945 5.883184 2.440107 3.839812 15 C 3.722869 3.832666 5.626647 2.925478 5.026486 16 C 1.734704 4.171897 7.186177 2.959715 4.269377 17 C 1.717227 6.248896 9.559036 5.019425 5.935948 18 C 2.539747 6.279887 8.836570 4.123388 5.350310 19 C 8.189419 11.526207 12.386643 8.035528 9.179134 20 C 3.984813 7.573580 9.562204 4.807004 6.061877 21 C 4.697305 8.642214 10.906879 6.124624 7.050960 22 C 6.072239 9.874934 11.722789 7.013717 7.961598 23 C 6.755950 10.156435 11.327524 6.815048 8.004482 24 C 6.293454 9.271922 10.041363 5.664018 7.149855 25 C 4.977461 7.949802 9.085666 4.526366 6.126447 26 C 5.239641 2.369810 3.620101 2.354710 2.964300 27 C 6.417352 3.621561 2.346225 2.649066 3.586781 28 C 7.575196 4.072908 1.343195 4.034810 4.585759 29 C 7.799624 3.615565 2.348954 4.945386 5.057133 30 C 6.865686 2.344451 3.607177 4.793869 4.634327 31 C 5.545951 1.353885 4.062410 3.678136 3.623681 32 H 8.058195 6.870813 6.612343 4.736137 3.122827 33 H 6.738286 3.345204 4.866277 4.243794 2.134601 34 H 4.174961 4.769775 5.748636 0.974052 3.193814 35 H 2.832926 2.247925 6.200979 3.357905 4.124845 36 H 2.453405 7.151744 10.636829 6.083261 6.861668 37 H 4.418427 8.631752 11.410572 6.619101 7.296395 38 H 6.772165 10.728969 12.764228 8.034068 8.809921 39 H 7.120610 9.731446 9.907483 5.854041 7.480825 40 H 4.917789 7.347662 8.089183 3.677713 5.628568 41 H 6.583550 4.512016 2.586519 2.261294 3.714072 42 H 8.832107 4.506323 2.587884 5.988185 6.019435 43 H 7.287413 2.556273 4.508229 5.759966 5.365103 44 H 4.097856 2.295516 6.132935 3.359040 2.079503 45 H 3.530072 3.835360 6.740256 2.708673 2.046900 46 H 4.207502 4.673682 5.548232 2.578859 5.132332 47 H 3.481062 4.402413 6.595637 3.916703 5.940373 48 H 4.618599 3.530992 4.882546 3.303010 5.218968 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470708 6.433676 0.000000 9 N 9.213611 11.324291 7.629220 0.000000 10 C 1.319479 1.359539 5.757524 10.016245 0.000000 11 C 2.201929 1.320056 5.656253 11.365725 2.088283 12 C 2.433889 3.602149 3.346989 10.005374 3.473433 13 C 3.282264 4.361566 2.971119 10.019756 4.255469 14 C 4.613240 5.856038 2.478042 10.050363 5.709919 15 C 5.706747 6.850640 3.165559 10.352515 6.719649 16 C 4.741023 6.423319 1.301393 8.886040 6.000184 17 C 6.087821 8.068903 2.308038 7.753326 7.405098 18 C 5.291411 7.393448 1.381205 6.860457 6.598348 19 C 8.286369 10.449407 6.488662 1.157800 9.171194 20 C 5.678562 7.904970 2.466499 5.386240 6.910540 21 C 6.593809 8.840155 3.731543 4.830830 7.790180 22 C 7.315513 9.569831 4.876908 3.508050 8.409596 23 C 7.228531 9.448575 5.082840 2.596128 8.229031 24 C 6.402913 8.578044 4.250880 3.509154 7.398231 25 C 5.572203 7.763762 2.869475 4.832730 6.694444 26 C 3.974792 4.258982 4.436160 11.377575 4.571692 27 C 4.318623 4.307259 5.220209 11.593872 4.644881 28 C 5.384461 4.840107 6.568734 12.923459 5.462028 29 C 6.077290 5.305165 7.225927 13.985097 6.143825 30 C 5.838427 5.262088 6.684973 13.814213 6.087941 31 C 4.854493 4.757390 5.348725 12.572532 5.350172 32 H 2.099379 2.151779 6.388384 9.748158 1.080648 33 H 3.230186 2.150226 6.131345 12.296030 3.149486 34 H 3.196844 4.953863 1.989097 8.185384 4.315646 35 H 5.108312 6.105176 3.321275 10.944459 6.143880 36 H 6.963906 8.968292 3.350659 7.705473 8.270289 37 H 6.962675 9.159936 4.068342 5.637023 8.184496 38 H 8.148851 10.386798 5.836384 3.486445 9.215188 39 H 6.656543 8.724285 4.893688 3.488569 7.530100 40 H 5.151340 7.234429 2.520581 5.648860 6.243790 41 H 4.115236 4.381579 4.989539 10.819220 4.448705 42 H 7.014192 6.012397 8.301159 14.995919 6.952480 43 H 6.635110 5.943178 7.431670 14.705198 6.862536 44 H 3.262831 3.973284 4.035711 10.906543 4.128595 45 H 2.517043 4.195413 2.730781 9.136770 3.752601 46 H 5.578995 6.864234 2.969685 9.615402 6.578058 47 H 6.621087 7.852122 3.465578 10.532049 7.696649 48 H 6.030033 6.830246 4.170481 11.310932 6.892786 11 12 13 14 15 11 C 0.000000 12 C 2.526196 0.000000 13 C 3.337452 1.550170 0.000000 14 C 4.755681 2.547985 1.560059 0.000000 15 C 5.825999 3.914212 2.550751 1.534577 0.000000 16 C 5.433964 2.956615 2.519087 1.506595 2.483368 17 C 7.215302 4.762315 4.811558 3.914158 4.678268 18 C 6.676633 4.354651 4.269941 3.670102 4.345212 19 C 10.405486 8.932852 8.939947 8.923903 9.256582 20 C 7.401363 5.332688 5.288850 4.937124 5.476665 21 C 8.389606 6.364596 6.525118 6.143607 6.766533 22 C 9.275365 7.444716 7.595370 7.343219 7.880853 23 C 9.276390 7.635777 7.630916 7.538010 7.919867 24 C 8.393889 6.804084 6.610705 6.600954 6.860522 25 C 7.410539 5.606952 5.353552 5.237970 5.549796 26 C 3.204842 2.506216 1.524008 2.531158 3.007444 27 C 3.585783 3.567371 2.536667 3.624138 3.676922 28 C 4.216065 4.697442 3.806866 4.769541 4.686276 29 C 4.522007 5.053059 4.347782 5.121565 5.140118 30 C 4.220696 4.367319 3.843092 4.414620 4.682504 31 C 3.565547 3.090523 2.553928 3.112108 3.645289 32 H 3.131690 4.459109 5.181265 6.615918 7.564974 33 H 1.081526 2.858229 3.533796 4.812066 5.838691 34 H 4.330559 2.639187 1.931183 2.516929 3.080906 35 H 4.882053 2.764148 2.165460 1.093078 2.160175 36 H 8.138606 5.719245 5.869596 4.950120 5.679288 37 H 8.625066 6.510597 6.806990 6.303874 7.043738 38 H 10.114055 8.304095 8.555269 8.274769 8.862249 39 H 8.648607 7.269341 6.960578 7.081615 7.203339 40 H 6.857410 5.126934 4.641892 4.613481 4.772144 41 H 3.893029 3.818177 2.738815 3.875533 3.820465 42 H 5.345596 6.097972 5.430694 6.173529 6.109562 43 H 4.877124 5.043948 4.688095 5.085036 5.399723 44 H 2.739811 1.091309 2.188556 2.812824 4.236294 45 H 3.312782 1.091497 2.178737 2.764246 4.187537 46 H 5.995618 4.196729 2.768766 2.164384 1.091919 47 H 6.786049 4.711301 3.502286 2.170087 1.092080 48 H 5.787710 4.240021 2.811286 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737537 6.609163 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715906 3.024817 2.502026 3.721408 1.400894 22 C 5.973022 4.402657 3.774264 2.455102 2.421011 23 C 6.315639 5.195994 4.264347 1.438328 2.790114 24 C 5.539663 4.938893 3.764966 2.455422 2.420930 25 C 4.155423 3.758402 2.487088 3.722705 1.400266 26 C 3.861099 6.236589 5.760364 10.324584 6.780056 27 C 4.887743 7.254514 6.588928 10.604576 7.422732 28 C 6.137823 8.539381 7.938891 11.952572 8.804184 29 C 6.574856 8.973965 8.562236 12.974728 9.576884 30 C 5.853881 8.177509 7.947017 12.754516 9.093683 31 C 4.505688 6.812053 6.585292 11.493602 7.752664 32 H 6.794403 8.027943 7.129970 8.996405 7.234717 33 H 5.689547 7.596760 7.198253 11.304592 8.074370 34 H 2.498514 4.254646 3.238599 7.131605 3.837379 35 H 2.120639 4.258132 4.328279 9.804370 5.703435 36 H 3.489110 1.079825 2.209507 6.601055 2.936011 37 H 4.817913 2.735734 2.724553 4.588809 2.160536 38 H 6.862121 5.069348 4.649797 2.672808 3.405717 39 H 6.185192 5.879158 4.636419 2.673509 3.405666 40 H 3.775452 4.026352 2.685159 4.598348 2.150295 41 H 4.926458 7.183800 6.342026 9.873595 6.990621 42 H 7.640132 10.040752 9.640470 14.000256 10.650484 43 H 6.487057 8.716800 8.629860 13.627475 9.850508 44 H 3.345126 5.071573 4.942254 9.817335 6.063209 45 H 2.569449 3.921483 3.503312 8.052650 4.427169 46 H 2.756641 4.792196 4.175593 8.556167 5.070457 47 H 2.695586 4.495173 4.396656 9.427695 5.582080 48 H 3.437607 5.711943 5.400003 10.231268 6.522204 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791004 2.428474 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039700 9.088892 9.052710 7.960440 6.744953 27 C 8.742985 9.662098 9.429789 8.224137 7.130911 28 C 10.124848 11.048129 10.798518 9.574724 8.501729 29 C 10.856421 11.878741 11.758056 10.592746 9.439702 30 C 10.305046 11.424550 11.465019 10.395853 9.157458 31 C 8.941643 10.082128 10.177892 9.157426 7.889927 32 H 8.031690 8.485592 8.196353 7.411144 6.896050 33 H 9.086053 10.059225 10.122949 9.227790 8.162448 34 H 5.161041 6.046582 5.877830 4.761853 3.580756 35 H 6.797577 8.069322 8.395012 7.546212 6.170060 36 H 2.925182 4.245388 5.260724 5.278618 4.282391 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408798 3.875633 39 H 3.875114 3.408974 2.155312 1.084138 2.150646 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332252 9.136736 8.770685 7.509934 6.517893 42 H 11.935843 12.948635 12.801985 11.617389 10.484462 43 H 11.011481 12.183018 12.309358 11.289491 10.019131 44 H 7.008717 8.169515 8.490008 7.733561 6.498919 45 H 5.361577 6.453528 6.740572 6.028563 4.845787 46 H 6.427433 7.413065 7.282445 6.126868 4.895381 47 H 6.781936 7.935314 8.076681 7.110722 5.798500 48 H 7.826857 8.927781 8.917605 7.806806 6.524826 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540756 5.471661 6.257550 7.030339 7.084572 33 H 3.038486 3.522529 3.890538 3.874904 3.430500 34 H 3.200153 3.616440 5.002471 5.883954 5.639436 35 H 2.741853 4.021309 4.968899 5.020346 4.064575 36 H 7.287552 8.328410 9.606750 10.007813 9.164823 37 H 8.326336 9.168261 10.531922 11.147211 10.472164 38 H 10.062378 10.680530 12.066681 12.865778 12.364966 39 H 8.198376 8.280108 9.582928 10.695527 10.638754 40 H 5.936239 6.206514 7.557946 8.548030 8.358893 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874755 3.381178 2.166665 1.083613 44 H 2.743357 3.986073 4.912567 4.963869 4.030675 45 H 3.457080 4.471201 5.688121 6.112649 5.416166 46 H 3.348594 3.696518 4.803837 5.520225 5.293093 47 H 4.008414 4.732347 5.658977 5.992656 5.437891 48 H 2.668312 3.178568 3.940602 4.284060 3.914595 31 32 33 34 35 31 C 0.000000 32 H 6.387102 0.000000 33 H 2.975612 4.164453 0.000000 34 H 4.435080 4.943908 4.908539 0.000000 35 H 2.795157 7.125466 4.727471 3.521263 0.000000 36 H 7.803603 8.848449 8.522577 5.294949 5.201031 37 H 9.090483 8.496002 9.251891 5.689621 6.804102 38 H 11.009095 9.252773 10.899744 7.070266 8.938490 39 H 9.472657 7.447846 9.512706 5.041705 8.089527 40 H 7.147440 6.504777 7.574869 2.790651 5.628687 41 H 3.371744 5.127947 4.106747 3.184373 4.515702 42 H 3.388299 7.790152 4.636830 6.936790 6.027323 43 H 2.134360 7.878974 3.949425 6.557289 4.532514 44 H 2.796473 5.164341 2.700423 3.627722 2.583752 45 H 4.097986 4.600120 3.801251 2.521761 3.093848 46 H 4.290352 7.312747 6.170765 2.632713 3.062786 47 H 4.443581 8.541671 6.760770 3.904567 2.515628 48 H 3.114254 7.776420 5.645518 3.731972 2.484138 36 37 38 39 40 36 H 0.000000 37 H 2.306177 0.000000 38 H 4.709967 2.464869 0.000000 39 H 6.292949 4.959580 4.301173 0.000000 40 H 4.751899 4.297531 4.959421 2.479880 0.000000 41 H 8.260566 8.870300 10.178178 7.461128 5.545965 42 H 11.070025 12.230312 13.939953 11.681316 9.573511 43 H 9.652077 11.092730 13.090100 11.586777 9.265022 44 H 5.958076 7.007013 8.971802 8.262543 6.071535 45 H 4.827729 5.469954 7.274736 6.601197 4.537701 46 H 5.805234 6.863077 8.440603 6.354984 4.010092 47 H 5.388734 6.970699 8.869175 7.527317 5.132185 48 H 6.710773 8.106393 9.919726 8.072622 5.681695 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529593 0.000000 44 H 4.479967 5.961039 4.502698 0.000000 45 H 4.552116 7.167962 6.064814 1.778415 0.000000 46 H 3.525003 6.483660 6.129861 4.755633 4.375157 47 H 4.897464 6.913619 6.022616 4.918731 4.847414 48 H 3.518084 5.187037 4.626090 4.443799 4.750880 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361363 0.0722606 0.0650451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9197111909 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000022 -0.000011 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1904. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2365 53. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1904. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2345 1313. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000182 -0.000003481 -0.000001535 2 9 -0.000000992 -0.000001431 -0.000000320 3 9 0.000001433 0.000003427 0.000001091 4 8 0.000000578 0.000000963 0.000000467 5 7 -0.000002373 0.000000940 0.000000965 6 7 -0.000002300 0.000001721 0.000001678 7 7 -0.000003227 0.000002401 0.000002140 8 7 0.000000661 -0.000001196 -0.000001027 9 7 0.000001236 0.000001207 0.000000086 10 6 -0.000002854 0.000002534 0.000002034 11 6 -0.000002819 0.000001391 0.000001459 12 6 -0.000001618 -0.000000435 0.000000259 13 6 -0.000000184 0.000000120 -0.000000038 14 6 0.000000565 -0.000001253 -0.000000709 15 6 0.000002201 -0.000000931 -0.000001097 16 6 0.000000461 -0.000001479 -0.000001012 17 6 0.000000063 -0.000002855 -0.000001346 18 6 0.000000307 -0.000001856 -0.000000710 19 6 0.000001229 0.000000591 0.000000252 20 6 0.000000602 -0.000001173 -0.000000682 21 6 0.000000064 -0.000001741 -0.000000811 22 6 0.000000101 -0.000001078 -0.000000524 23 6 0.000000811 0.000000149 -0.000000363 24 6 0.000001479 0.000000672 -0.000000287 25 6 0.000001263 0.000000109 -0.000000345 26 6 0.000000049 0.000000525 0.000000188 27 6 0.000000637 0.000001837 0.000000640 28 6 0.000000715 0.000002237 0.000000836 29 6 0.000000260 0.000001488 0.000000568 30 6 -0.000000387 0.000000231 0.000000204 31 6 -0.000000380 -0.000000309 0.000000125 32 1 -0.000003210 0.000003312 0.000002507 33 1 -0.000002828 0.000000987 0.000001347 34 1 0.000000596 0.000000659 0.000000089 35 1 0.000000206 -0.000001994 -0.000000907 36 1 -0.000000061 -0.000003790 -0.000001713 37 1 -0.000000449 -0.000002697 -0.000001064 38 1 -0.000000159 -0.000001622 -0.000000673 39 1 0.000001974 0.000001633 0.000000142 40 1 0.000001677 0.000000565 -0.000000280 41 1 0.000001094 0.000002409 0.000000721 42 1 0.000000344 0.000001891 0.000000723 43 1 -0.000000764 -0.000000397 0.000000043 44 1 -0.000002069 -0.000000993 0.000000187 45 1 -0.000001714 -0.000000718 0.000000206 46 1 0.000002610 -0.000000181 -0.000000911 47 1 0.000002672 -0.000001778 -0.000001635 48 1 0.000002318 -0.000000613 -0.000000971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003790 RMS 0.000001442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000457 RMS 0.000000103 Search for a local minimum. Step number 134 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 134 DE= -3.50D-11 DEPred=-1.54D-11 R= 2.27D+00 Trust test= 2.27D+00 RLast= 9.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00204 0.00307 0.00342 0.00554 0.00700 Eigenvalues --- 0.00862 0.01022 0.01317 0.01495 0.01648 Eigenvalues --- 0.01750 0.01832 0.01930 0.02101 0.02112 Eigenvalues --- 0.02153 0.02162 0.02195 0.02200 0.02205 Eigenvalues --- 0.02212 0.02220 0.02227 0.02234 0.02243 Eigenvalues --- 0.02268 0.02276 0.02287 0.02338 0.02474 Eigenvalues --- 0.02491 0.02807 0.03203 0.03739 0.04586 Eigenvalues --- 0.04886 0.05168 0.05396 0.05508 0.05599 Eigenvalues --- 0.05668 0.06044 0.06678 0.06824 0.07035 Eigenvalues --- 0.07976 0.08247 0.08717 0.09532 0.12767 Eigenvalues --- 0.15027 0.15688 0.15949 0.15984 0.15987 Eigenvalues --- 0.16002 0.16005 0.16005 0.16012 0.16014 Eigenvalues --- 0.16048 0.16089 0.16276 0.17225 0.17754 Eigenvalues --- 0.18969 0.20197 0.21973 0.22034 0.22218 Eigenvalues --- 0.22971 0.22995 0.23458 0.23813 0.24209 Eigenvalues --- 0.24499 0.24660 0.24961 0.24975 0.25001 Eigenvalues --- 0.25176 0.25733 0.25913 0.26423 0.28041 Eigenvalues --- 0.29380 0.29564 0.30240 0.31245 0.31700 Eigenvalues --- 0.33340 0.34317 0.34531 0.34644 0.34686 Eigenvalues --- 0.34770 0.35022 0.35045 0.35456 0.35492 Eigenvalues --- 0.35517 0.35549 0.35571 0.35601 0.35704 Eigenvalues --- 0.35759 0.35879 0.36119 0.36500 0.38192 Eigenvalues --- 0.38528 0.39954 0.40565 0.42587 0.42705 Eigenvalues --- 0.43315 0.44137 0.45838 0.46290 0.46714 Eigenvalues --- 0.46977 0.47136 0.47388 0.47807 0.47862 Eigenvalues --- 0.48120 0.49497 0.50525 0.52619 0.52842 Eigenvalues --- 0.53515 0.54115 0.54491 0.56867 0.60117 Eigenvalues --- 0.65158 0.68757 1.31058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-2.35191958D-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: 0.30230 0.69770 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001772 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 -0.00000 -0.00000 0.00000 -0.00000 3.27811 R2 3.24509 0.00000 -0.00000 0.00000 -0.00000 3.24509 R3 2.55847 -0.00000 -0.00000 0.00000 -0.00000 2.55847 R4 2.53827 0.00000 0.00000 -0.00000 0.00000 2.53827 R5 2.65472 0.00000 0.00000 -0.00000 0.00000 2.65472 R6 1.84069 -0.00000 -0.00000 0.00000 -0.00000 1.84069 R7 2.54744 0.00000 0.00000 -0.00000 0.00000 2.54744 R8 2.54279 -0.00000 -0.00000 0.00000 -0.00000 2.54279 R9 2.73856 0.00000 0.00000 -0.00000 0.00000 2.73856 R10 2.49345 -0.00000 -0.00000 0.00000 -0.00000 2.49345 R11 2.56916 -0.00000 0.00000 -0.00000 0.00000 2.56916 R12 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 -0.00000 0.00000 -0.00000 0.00000 2.45928 R14 2.61010 0.00000 0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 -0.00000 0.00000 -0.00000 -0.00000 2.18792 R16 2.04213 -0.00000 0.00000 -0.00000 0.00000 2.04213 R17 2.04379 -0.00000 -0.00000 0.00000 -0.00000 2.04379 R18 2.92940 -0.00000 -0.00000 0.00000 -0.00000 2.92940 R19 2.06227 0.00000 0.00000 -0.00000 0.00000 2.06227 R20 2.06263 -0.00000 0.00000 -0.00000 0.00000 2.06263 R21 2.94808 -0.00000 0.00000 -0.00000 0.00000 2.94809 R22 2.87996 -0.00000 -0.00000 0.00000 -0.00000 2.87996 R23 2.89993 0.00000 -0.00000 0.00000 -0.00000 2.89993 R24 2.84705 -0.00000 -0.00000 0.00000 -0.00000 2.84705 R25 2.06562 -0.00000 -0.00000 0.00000 -0.00000 2.06562 R26 2.06343 -0.00000 -0.00000 0.00000 -0.00000 2.06343 R27 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R28 2.06416 -0.00000 0.00000 -0.00000 0.00000 2.06416 R29 2.58320 0.00000 0.00000 -0.00000 0.00000 2.58320 R30 2.04057 -0.00000 -0.00000 0.00000 -0.00000 2.04057 R31 2.78605 0.00000 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0.00000 -0.00000 0.00000 -0.00022 D98 -3.13421 0.00000 -0.00000 0.00000 -0.00000 -3.13421 D99 3.13807 -0.00000 0.00000 -0.00000 0.00000 3.13807 D100 0.00408 0.00000 -0.00000 0.00000 -0.00000 0.00408 D101 -3.11013 0.00000 -0.00000 0.00000 0.00000 -3.11013 D102 0.02546 -0.00000 0.00000 0.00000 0.00000 0.02546 D103 0.00023 0.00000 -0.00000 0.00000 -0.00000 0.00023 D104 3.13583 -0.00000 -0.00000 -0.00000 -0.00000 3.13583 D105 -0.02050 -0.00000 0.00000 -0.00000 0.00000 -0.02050 D106 3.10838 0.00000 0.00000 -0.00000 -0.00000 3.10838 D107 -3.13041 0.00000 0.00000 0.00000 0.00000 -3.13041 D108 -0.00154 0.00000 0.00000 -0.00000 0.00000 -0.00154 D109 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14065 D110 0.00121 -0.00000 -0.00000 -0.00000 -0.00000 0.00121 D111 0.00507 0.00000 -0.00000 -0.00000 -0.00000 0.00507 D112 -3.13437 0.00000 -0.00000 0.00000 -0.00000 -3.13437 D113 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D114 -0.00006 0.00000 -0.00000 0.00000 0.00000 -0.00006 D115 -0.00135 0.00000 0.00000 -0.00000 0.00000 -0.00135 D116 3.13938 0.00000 -0.00000 -0.00000 -0.00000 3.13938 D117 0.00006 0.00000 -0.00000 0.00000 -0.00000 0.00006 D118 3.14050 -0.00000 -0.00000 0.00000 -0.00000 3.14050 D119 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D120 -0.00021 0.00000 -0.00000 0.00000 -0.00000 -0.00021 D121 3.13044 -0.00000 -0.00000 -0.00000 -0.00000 3.13044 D122 0.00140 -0.00000 -0.00000 -0.00000 -0.00000 0.00140 D123 -0.01003 -0.00000 -0.00000 -0.00000 -0.00000 -0.01003 D124 -3.13907 -0.00000 -0.00000 0.00000 -0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-4.020755D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963054 7.943654 6.660942 2 9 0 -2.017629 10.800377 2.891128 3 9 0 2.343926 9.541026 -0.062675 4 8 0 1.107467 8.410675 4.434445 5 7 0 1.136149 11.165379 5.059629 6 7 0 2.178848 10.894593 5.869990 7 7 0 2.712419 12.542378 4.419269 8 7 0 -0.481842 7.355700 6.489846 9 7 0 3.710799 4.230019 12.044742 10 6 0 3.096929 11.744520 5.450734 11 6 0 1.473348 12.143687 4.199504 12 6 0 -0.086397 10.390981 5.135925 13 6 0 -0.045357 9.171871 4.179310 14 6 0 -1.329325 8.305118 4.363567 15 6 0 -1.300539 7.076321 3.444788 16 6 0 -1.461618 7.858348 5.796299 17 6 0 -2.194845 7.254273 8.033340 18 6 0 -0.875560 7.013307 7.768704 19 6 0 2.937363 4.702976 11.324597 20 6 0 0.107871 6.426484 8.697200 21 6 0 -0.142400 6.376775 10.074661 22 6 0 0.779882 5.809649 10.939790 23 6 0 1.975704 5.289839 10.430398 24 6 0 2.242082 5.342131 9.058066 25 6 0 1.310294 5.908333 8.200770 26 6 0 0.057527 9.665801 2.741239 27 6 0 1.171731 9.358327 1.961516 28 6 0 1.260267 9.850197 0.668263 29 6 0 0.278755 10.647971 0.102634 30 6 0 -0.837668 10.960971 0.871635 31 6 0 -0.925920 10.468051 2.162612 32 1 0 4.074877 11.795171 5.907738 33 1 0 0.791960 12.527166 3.452274 34 1 0 0.984171 7.984368 5.301531 35 1 0 -2.195670 8.924079 4.116271 36 1 0 -2.751498 7.048873 8.935543 37 1 0 -1.056092 6.799200 10.478825 38 1 0 0.585232 5.774237 12.005614 39 1 0 3.171151 4.938457 8.671761 40 1 0 1.505875 5.946620 7.135444 41 1 0 1.964089 8.743467 2.368313 42 1 0 0.391092 11.011740 -0.911547 43 1 0 -1.638646 11.580999 0.486647 44 1 0 -0.933316 11.037688 4.900441 45 1 0 -0.173311 10.049990 6.169142 46 1 0 -0.411215 6.478189 3.653665 47 1 0 -2.187151 6.460173 3.608856 48 1 0 -1.280113 7.382860 2.396577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823503 0.000000 3 F 8.713361 5.416095 0.000000 4 O 4.663103 4.225958 4.799023 0.000000 5 N 5.454097 3.844729 5.507744 2.824902 0.000000 6 N 5.981037 5.147126 6.087357 3.062433 1.348047 7 N 7.640965 5.267175 5.406637 4.432502 2.188793 8 N 2.555656 5.212984 7.462985 2.804201 4.379163 9 N 9.344340 12.640139 13.291526 9.064868 10.174470 10 C 7.254969 5.796696 5.984988 4.013144 2.081592 11 C 6.586396 3.962732 5.069312 3.758251 1.345588 12 C 4.073111 2.989376 5.801236 2.416401 1.449184 13 C 4.022433 2.863791 4.882559 1.404818 2.478910 14 C 2.842122 2.977944 5.883185 2.440107 3.839812 15 C 3.722885 3.832668 5.626650 2.925476 5.026485 16 C 1.734703 4.171894 7.186178 2.959714 4.269371 17 C 1.717227 6.248887 9.559034 5.019419 5.935927 18 C 2.539747 6.279886 8.836569 4.123386 5.350305 19 C 8.189420 11.526215 12.386640 8.035530 9.179152 20 C 3.984813 7.573582 9.562203 4.807003 6.061881 21 C 4.697305 8.642215 10.906873 6.124618 7.050955 22 C 6.072239 9.874937 11.722784 7.013712 7.961600 23 C 6.755950 10.156442 11.327522 6.815049 8.004497 24 C 6.293454 9.271930 10.041365 5.664025 7.149881 25 C 4.977460 7.949809 9.085669 4.526373 6.126469 26 C 5.239634 2.369810 3.620101 2.354711 2.964303 27 C 6.417348 3.621561 2.346225 2.649067 3.586782 28 C 7.575193 4.072907 1.343195 4.034811 4.585761 29 C 7.799619 3.615565 2.348954 4.945387 5.057137 30 C 6.865678 2.344451 3.607177 4.793869 4.634332 31 C 5.545941 1.353885 4.062410 3.678136 3.623686 32 H 8.058161 6.870821 6.612352 4.736130 3.122827 33 H 6.738268 3.345216 4.866261 4.243784 2.134601 34 H 4.174954 4.769774 5.748637 0.974052 3.193814 35 H 2.832925 2.247925 6.200979 3.357905 4.124848 36 H 2.453405 7.151733 10.636827 6.083254 6.861641 37 H 4.418429 8.631750 11.410564 6.619091 7.296377 38 H 6.772166 10.728971 12.764220 8.034061 8.809917 39 H 7.120609 9.731457 9.907488 5.854052 7.480861 40 H 4.917787 7.347669 8.089190 3.677728 5.628600 41 H 6.583548 4.512016 2.586519 2.261295 3.714071 42 H 8.832102 4.506323 2.587884 5.988186 6.019440 43 H 7.287404 2.556273 4.508229 5.759966 5.365109 44 H 4.097834 2.295514 6.132930 3.359039 2.079503 45 H 3.530040 3.835356 6.740258 2.708674 2.046900 46 H 4.207515 4.673685 5.548239 2.578859 5.132331 47 H 3.481087 4.402413 6.595639 3.916703 5.940373 48 H 4.618614 3.530996 4.882546 3.303006 5.218967 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470711 6.433679 0.000000 9 N 9.213630 11.324307 7.629219 0.000000 10 C 1.319479 1.359539 5.757525 10.016262 0.000000 11 C 2.201929 1.320056 5.656258 11.365742 2.088283 12 C 2.433889 3.602149 3.347000 10.005393 3.473433 13 C 3.282264 4.361562 2.971123 10.019761 4.255467 14 C 4.613239 5.856037 2.478041 10.050360 5.709916 15 C 5.706745 6.850636 3.165548 10.352494 6.719645 16 C 4.741013 6.423312 1.301393 8.886039 6.000175 17 C 6.087791 8.068879 2.308038 7.753327 7.405068 18 C 5.291399 7.393439 1.381205 6.860457 6.598335 19 C 8.286387 10.449420 6.488661 1.157800 9.171209 20 C 5.678561 7.904968 2.466499 5.386240 6.910536 21 C 6.593795 8.840143 3.731543 4.830830 7.790163 22 C 7.315507 9.569825 4.876908 3.508051 8.409586 23 C 7.228544 9.448584 5.082840 2.596128 8.229040 24 C 6.402941 8.578066 4.250879 3.509153 7.398256 25 C 5.572227 7.763779 2.869474 4.832730 6.694463 26 C 3.974797 4.258982 4.436162 11.377578 4.571696 27 C 4.318630 4.307255 5.220210 11.593871 4.644884 28 C 5.384470 4.840106 6.568735 12.923458 5.462034 29 C 6.077300 5.305171 7.225928 13.985098 6.143835 30 C 5.838436 5.262098 6.684975 13.814217 6.087952 31 C 4.854500 4.757398 5.348727 12.572537 5.350181 32 H 2.099379 2.151779 6.388383 9.748174 1.080648 33 H 3.230186 2.150226 6.131352 12.296047 3.149486 34 H 3.196844 4.953856 1.989097 8.185385 4.315641 35 H 5.108313 6.105181 3.321277 10.944461 6.143882 36 H 6.963870 8.968261 3.350659 7.705474 8.270253 37 H 6.962646 9.159912 4.068343 5.637024 8.184465 38 H 8.148837 10.386785 5.836384 3.486446 9.215170 39 H 6.656586 8.724319 4.893687 3.488568 7.530140 40 H 5.151378 7.234458 2.520579 5.648859 6.243824 41 H 4.115241 4.381569 4.989539 10.819218 4.448704 42 H 7.014202 6.012404 8.301160 14.995920 6.952492 43 H 6.635119 5.943192 7.431672 14.705204 6.862549 44 H 3.262831 3.973286 4.035725 10.906567 4.128596 45 H 2.517042 4.195414 2.730795 9.136796 3.752601 46 H 5.578991 6.864228 2.969669 9.615374 6.578053 47 H 6.621084 7.852119 3.465566 10.532025 7.696645 48 H 6.030031 6.830243 4.170471 11.310910 6.892783 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337449 1.550170 0.000000 14 C 4.755681 2.547985 1.560060 0.000000 15 C 5.825997 3.914211 2.550751 1.534577 0.000000 16 C 5.433959 2.956612 2.519085 1.506594 2.483368 17 C 7.215283 4.762300 4.811551 3.914158 4.678275 18 C 6.676628 4.354651 4.269940 3.670101 4.345208 19 C 10.405502 8.932871 8.939953 8.923900 9.256563 20 C 7.401365 5.332696 5.288852 4.937122 5.476654 21 C 8.389600 6.364597 6.525116 6.143606 6.766525 22 C 9.275365 7.444723 7.595370 7.343217 7.880842 23 C 9.276402 7.635794 7.630921 7.538008 7.919850 24 C 8.393911 6.804108 6.610714 6.600952 6.860500 25 C 7.410557 5.606974 5.353560 5.237967 5.549776 26 C 3.204841 2.506216 1.524008 2.531158 3.007446 27 C 3.585776 3.567371 2.536667 3.624139 3.676923 28 C 4.216060 4.697441 3.806866 4.769542 4.686278 29 C 4.522009 5.053059 4.347782 5.121565 5.140121 30 C 4.220702 4.367318 3.843092 4.414620 4.682507 31 C 3.565553 3.090522 2.553927 3.112108 3.645291 32 H 3.131690 4.459109 5.181264 6.615915 7.564969 33 H 1.081526 2.858230 3.533792 4.812067 5.838691 34 H 4.330554 2.639191 1.931184 2.516927 3.080899 35 H 4.882059 2.764150 2.165461 1.093078 2.160175 36 H 8.138582 5.719225 5.869588 4.950120 5.679298 37 H 8.625050 6.510590 6.806985 6.303874 7.043737 38 H 10.114050 8.304098 8.555267 8.274768 8.862240 39 H 8.648639 7.269372 6.960591 7.081612 7.203313 40 H 6.857437 5.126963 4.641906 4.613478 4.772120 41 H 3.893018 3.818177 2.738816 3.875534 3.820467 42 H 5.345598 6.097971 5.430693 6.173529 6.109565 43 H 4.877134 5.043948 4.688095 5.085035 5.399726 44 H 2.739813 1.091309 2.188556 2.812827 4.236296 45 H 3.312783 1.091497 2.178737 2.764244 4.187535 46 H 5.995614 4.196729 2.768768 2.164384 1.091919 47 H 6.786048 4.711301 3.502285 2.170087 1.092080 48 H 5.787709 4.240021 2.811284 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737537 6.609164 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715907 3.024818 2.502026 3.721409 1.400894 22 C 5.973022 4.402657 3.774264 2.455102 2.421011 23 C 6.315638 5.195995 4.264347 1.438328 2.790114 24 C 5.539662 4.938893 3.764966 2.455422 2.420930 25 C 4.155422 3.758402 2.487088 3.722705 1.400266 26 C 3.861098 6.236583 5.760363 10.324588 6.780057 27 C 4.887742 7.254510 6.588927 10.604576 7.422732 28 C 6.137823 8.539378 7.938889 11.952572 8.804184 29 C 6.574855 8.973961 8.562234 12.974730 9.576885 30 C 5.853879 8.177503 7.947015 12.754520 9.093684 31 C 4.505686 6.812047 6.585291 11.493607 7.752666 32 H 6.794393 8.027910 7.129954 8.996417 7.234710 33 H 5.689546 7.596747 7.198252 11.304608 8.074376 34 H 2.498512 4.254640 3.238596 7.131607 3.837379 35 H 2.120639 4.258131 4.328280 9.804371 5.703437 36 H 3.489110 1.079825 2.209507 6.601056 2.936011 37 H 4.817914 2.735735 2.724553 4.588809 2.160536 38 H 6.862121 5.069349 4.649797 2.672808 3.405717 39 H 6.185191 5.879158 4.636419 2.673509 3.405666 40 H 3.775450 4.026351 2.685158 4.598349 2.150295 41 H 4.926458 7.183798 6.342025 9.873593 6.990620 42 H 7.640132 10.040748 9.640468 14.000258 10.650484 43 H 6.487055 8.716793 8.629859 13.627480 9.850509 44 H 3.345127 5.071562 4.942258 9.817358 6.063221 45 H 2.569444 3.921462 3.503312 8.052674 4.427181 46 H 2.756639 4.792201 4.175585 8.556141 5.070440 47 H 2.695588 4.495187 4.396654 9.427674 5.582070 48 H 3.437607 5.711949 5.399999 10.231247 6.522193 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428474 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039698 9.088891 9.052712 7.960446 6.744959 27 C 8.742981 9.662095 9.429789 8.224141 7.130915 28 C 10.124843 11.048125 10.798517 9.574727 8.501732 29 C 10.856418 11.878739 11.758058 10.592750 9.439706 30 C 10.305045 11.424550 11.465023 10.395859 9.157463 31 C 8.941642 10.082129 10.177896 9.157432 7.889932 32 H 8.031668 8.485577 8.196360 7.411169 6.896069 33 H 9.086052 10.059229 10.122962 9.227810 8.162465 34 H 5.161036 6.046578 5.877831 4.761860 3.580763 35 H 6.797580 8.069325 8.395014 7.546213 6.170060 36 H 2.925183 4.245389 5.260725 5.278618 4.282391 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332246 9.136731 8.770683 7.509937 6.517897 42 H 11.935840 12.948633 12.801986 11.617392 10.484466 43 H 11.011481 12.183020 12.309362 11.289497 10.019136 44 H 7.008724 8.169528 8.490029 7.733587 6.498942 45 H 5.361580 6.453538 6.740594 6.028593 4.845814 46 H 6.427420 7.413048 7.282421 6.126839 4.895354 47 H 6.781931 7.935305 8.076662 7.110696 5.798476 48 H 7.826850 8.927769 8.917587 7.806783 6.524806 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540761 5.471666 6.257560 7.030352 7.084584 33 H 3.038482 3.522517 3.890526 3.874899 3.430503 34 H 3.200153 3.616441 5.002471 5.883955 5.639437 35 H 2.741853 4.021309 4.968898 5.020345 4.064574 36 H 7.287546 8.328406 9.606747 10.007807 9.164816 37 H 8.326331 9.168254 10.531915 11.147206 10.472161 38 H 10.062375 10.680524 12.066675 12.865775 12.364965 39 H 8.198385 8.280116 9.582934 10.695534 10.638763 40 H 5.936249 6.206523 7.557953 8.548037 8.358900 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166665 1.083613 44 H 2.743354 3.986070 4.912562 4.963864 4.030671 45 H 3.457080 4.471202 5.688122 6.112648 5.416165 46 H 3.348598 3.696523 4.803844 5.520232 5.293099 47 H 4.008415 4.732348 5.658979 5.992657 5.437892 48 H 2.668313 3.178567 3.940603 4.284063 3.914599 31 32 33 34 35 31 C 0.000000 32 H 6.387111 0.000000 33 H 2.975616 4.164453 0.000000 34 H 4.435081 4.943902 4.908535 0.000000 35 H 2.795156 7.125467 4.727479 3.521262 0.000000 36 H 7.803595 8.848408 8.522559 5.294942 5.201031 37 H 9.090479 8.495964 9.251881 5.689611 6.804105 38 H 11.009095 9.252749 10.899744 7.070259 8.938493 39 H 9.472667 7.447890 9.512733 5.041716 8.089526 40 H 7.147448 6.504812 7.574892 2.790668 5.628686 41 H 3.371744 5.127948 4.106731 3.184374 4.515703 42 H 3.388299 7.790166 4.636825 6.936790 6.027322 43 H 2.134360 7.878988 3.949433 6.557289 4.532513 44 H 2.796470 5.164342 2.700427 3.627726 2.583758 45 H 4.097984 4.600119 3.801253 2.521767 3.093847 46 H 4.290357 7.312740 6.170762 2.632705 3.062786 47 H 4.443581 8.541666 6.760771 3.904561 2.515626 48 H 3.114257 7.776417 5.645517 3.731963 2.484139 36 37 38 39 40 36 H 0.000000 37 H 2.306178 0.000000 38 H 4.709968 2.464869 0.000000 39 H 6.292949 4.959580 4.301173 0.000000 40 H 4.751899 4.297531 4.959421 2.479880 0.000000 41 H 8.260563 8.870291 10.178170 7.461136 5.545975 42 H 11.070020 12.230307 13.939949 11.681322 9.573518 43 H 9.652069 11.092727 13.090101 11.586786 9.265028 44 H 5.958060 7.007013 8.971812 8.262574 6.071562 45 H 4.827703 5.469945 7.274741 6.601234 4.537736 46 H 5.805241 6.863069 8.440587 6.354951 4.010060 47 H 5.388752 6.970703 8.869169 7.527285 5.132154 48 H 6.710782 8.106391 9.919717 8.072595 5.681670 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529593 0.000000 44 H 4.479964 5.961034 4.502694 0.000000 45 H 4.552118 7.167961 6.064812 1.778415 0.000000 46 H 3.525008 6.483668 6.129867 4.755636 4.375155 47 H 4.897466 6.913620 6.022616 4.918733 4.847411 48 H 3.518081 5.187040 4.626095 4.443802 4.750878 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361365 0.0722605 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9199615812 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2772. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1630 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2548. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2413 612. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 -0.000000106 -0.000003392 -0.000001513 2 9 -0.000001027 -0.000001406 -0.000000315 3 9 0.000001313 0.000003432 0.000001155 4 8 0.000000541 0.000001070 0.000000248 5 7 -0.000002156 0.000000829 0.000001075 6 7 -0.000002368 0.000001573 0.000001439 7 7 -0.000003328 0.000002482 0.000002114 8 7 0.000000579 -0.000001010 -0.000000585 9 7 0.000001215 0.000001213 0.000000183 10 6 -0.000002953 0.000002506 0.000002107 11 6 -0.000002837 0.000001479 0.000001508 12 6 -0.000001600 -0.000000207 0.000000350 13 6 -0.000000056 -0.000000139 0.000000046 14 6 0.000000643 -0.000001143 -0.000000782 15 6 0.000002134 -0.000000946 -0.000001116 16 6 0.000000691 -0.000001799 -0.000000918 17 6 0.000000172 -0.000003109 -0.000001403 18 6 0.000000479 -0.000001762 -0.000001001 19 6 0.000001101 0.000000704 -0.000000031 20 6 0.000000568 -0.000001130 -0.000000740 21 6 0.000000068 -0.000001789 -0.000000835 22 6 0.000000156 -0.000001129 -0.000000575 23 6 0.000000952 0.000000069 -0.000000287 24 6 0.000001441 0.000000723 -0.000000148 25 6 0.000001231 0.000000152 -0.000000310 26 6 0.000000055 0.000000520 0.000000235 27 6 0.000000691 0.000001764 0.000000592 28 6 0.000000808 0.000002243 0.000000675 29 6 0.000000259 0.000001477 0.000000632 30 6 -0.000000338 0.000000240 0.000000232 31 6 -0.000000447 -0.000000176 -0.000000037 32 1 -0.000003181 0.000003302 0.000002491 33 1 -0.000002845 0.000000994 0.000001357 34 1 0.000000528 0.000000631 0.000000131 35 1 0.000000197 -0.000001911 -0.000000918 36 1 -0.000000120 -0.000003819 -0.000001712 37 1 -0.000000481 -0.000002733 -0.000001056 38 1 -0.000000184 -0.000001650 -0.000000674 39 1 0.000001970 0.000001685 0.000000147 40 1 0.000001699 0.000000581 -0.000000240 41 1 0.000001085 0.000002370 0.000000745 42 1 0.000000351 0.000001884 0.000000741 43 1 -0.000000739 -0.000000389 0.000000066 44 1 -0.000002089 -0.000001006 0.000000218 45 1 -0.000001691 -0.000000719 0.000000223 46 1 0.000002644 -0.000000166 -0.000000883 47 1 0.000002665 -0.000001793 -0.000001632 48 1 0.000002305 -0.000000599 -0.000000998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003819 RMS 0.000001444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000030 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= -5.91D-12 DEPred=-4.02D-11 R= 1.47D-01 Trust test= 1.47D-01 RLast= 6.31D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00204 0.00307 0.00342 0.00554 0.00700 Eigenvalues --- 0.00862 0.01022 0.01317 0.01495 0.01648 Eigenvalues --- 0.01750 0.01832 0.01930 0.02101 0.02112 Eigenvalues --- 0.02153 0.02162 0.02195 0.02200 0.02205 Eigenvalues --- 0.02212 0.02220 0.02227 0.02234 0.02243 Eigenvalues --- 0.02268 0.02276 0.02287 0.02338 0.02474 Eigenvalues --- 0.02491 0.02807 0.03203 0.03739 0.04586 Eigenvalues --- 0.04886 0.05168 0.05396 0.05508 0.05599 Eigenvalues --- 0.05668 0.06044 0.06678 0.06824 0.07035 Eigenvalues --- 0.07976 0.08247 0.08717 0.09532 0.12767 Eigenvalues --- 0.15027 0.15688 0.15949 0.15984 0.15987 Eigenvalues --- 0.16002 0.16005 0.16005 0.16012 0.16014 Eigenvalues --- 0.16048 0.16089 0.16276 0.17225 0.17754 Eigenvalues --- 0.18969 0.20197 0.21973 0.22034 0.22218 Eigenvalues --- 0.22971 0.22995 0.23458 0.23813 0.24209 Eigenvalues --- 0.24499 0.24660 0.24961 0.24975 0.25001 Eigenvalues --- 0.25176 0.25733 0.25913 0.26423 0.28041 Eigenvalues --- 0.29380 0.29564 0.30240 0.31245 0.31700 Eigenvalues --- 0.33340 0.34317 0.34531 0.34644 0.34686 Eigenvalues --- 0.34770 0.35022 0.35045 0.35456 0.35492 Eigenvalues --- 0.35517 0.35549 0.35571 0.35601 0.35704 Eigenvalues --- 0.35759 0.35879 0.36119 0.36500 0.38192 Eigenvalues --- 0.38528 0.39954 0.40565 0.42587 0.42705 Eigenvalues --- 0.43315 0.44137 0.45838 0.46290 0.46714 Eigenvalues --- 0.46977 0.47136 0.47388 0.47807 0.47862 Eigenvalues --- 0.48120 0.49497 0.50525 0.52619 0.52842 Eigenvalues --- 0.53515 0.54115 0.54491 0.56867 0.60117 Eigenvalues --- 0.65158 0.68757 1.31058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-1.61133288D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04242972D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001559 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 0.00000 0.00000 3.27811 R2 3.24509 -0.00000 0.00000 0.00000 0.00000 3.24509 R3 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R4 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 -0.00000 0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 0.00000 0.00000 0.00000 0.00000 1.84069 R7 2.54744 -0.00000 0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 -0.00000 0.00000 0.00000 0.00000 2.54279 R9 2.73856 0.00000 0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 -0.00000 0.00000 0.00000 0.00000 2.49345 R11 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R12 2.49454 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 -0.00000 0.00000 -0.00000 -0.00000 2.45928 R14 2.61010 -0.00000 0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R17 2.04379 -0.00000 0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 0.00000 0.00000 0.00000 0.00000 2.92940 R19 2.06227 0.00000 0.00000 -0.00000 -0.00000 2.06227 R20 2.06263 0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.94809 -0.00000 0.00000 -0.00000 -0.00000 2.94808 R22 2.87996 0.00000 0.00000 0.00000 0.00000 2.87996 R23 2.89993 0.00000 0.00000 0.00000 0.00000 2.89993 R24 2.84705 0.00000 0.00000 0.00000 0.00000 2.84705 R25 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 R26 2.06343 0.00000 0.00000 0.00000 0.00000 2.06343 R27 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R28 2.06416 0.00000 0.00000 -0.00000 -0.00000 2.06416 R29 2.58320 -0.00000 0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R31 2.78605 -0.00000 0.00000 -0.00000 -0.00000 2.78605 R32 2.71805 0.00000 0.00000 -0.00000 -0.00000 2.71805 R33 2.64731 0.00000 0.00000 0.00000 0.00000 2.64731 R34 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R35 2.61895 -0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R37 2.64540 0.00000 0.00000 0.00000 0.00000 2.64540 R38 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R39 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R40 2.62105 0.00000 0.00000 0.00000 0.00000 2.62105 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63477 0.00000 0.00000 0.00000 0.00000 2.63477 R44 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R45 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R46 2.04525 0.00000 0.00000 0.00000 0.00000 2.04525 R47 2.61831 -0.00000 0.00000 -0.00000 -0.00000 2.61831 R48 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R49 2.04712 -0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61670 -0.00000 0.00000 -0.00000 -0.00000 2.61669 R51 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 A1 1.56221 -0.00000 0.00000 -0.00000 -0.00000 1.56220 A2 1.87019 -0.00000 0.00000 -0.00000 -0.00000 1.87019 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11010 -0.00000 0.00000 0.00000 0.00000 2.11010 A5 2.25696 -0.00000 0.00000 -0.00000 -0.00000 2.25696 A6 1.79034 -0.00000 0.00000 -0.00000 -0.00000 1.79034 A7 1.78701 0.00000 0.00000 0.00000 0.00000 1.78701 A8 1.95474 -0.00000 0.00000 0.00000 0.00000 1.95474 A9 2.00678 -0.00000 0.00000 -0.00000 -0.00000 2.00678 A10 2.12408 0.00000 0.00000 -0.00000 -0.00000 2.12408 A11 2.15231 0.00000 0.00000 0.00000 0.00000 2.15231 A12 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A13 2.14307 0.00000 0.00000 -0.00000 -0.00000 2.14307 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94488 0.00000 0.00000 0.00000 0.00000 1.94488 A16 1.90357 -0.00000 0.00000 -0.00000 -0.00000 1.90357 A17 1.85871 0.00000 0.00000 0.00000 0.00000 1.85871 A18 1.93203 0.00000 0.00000 0.00000 0.00000 1.93203 A19 1.91832 -0.00000 0.00000 -0.00000 -0.00000 1.91832 A20 1.90455 0.00000 0.00000 0.00000 0.00000 1.90455 A21 1.91323 -0.00000 0.00000 0.00000 0.00000 1.91323 A22 1.93146 0.00000 0.00000 0.00000 0.00000 1.93146 A23 1.86668 -0.00000 0.00000 -0.00000 -0.00000 1.86668 A24 1.92012 -0.00000 0.00000 -0.00000 -0.00000 1.92012 A25 1.90626 0.00000 0.00000 0.00000 0.00000 1.90626 A26 1.92525 0.00000 0.00000 -0.00000 -0.00000 1.92525 A27 1.93770 -0.00000 0.00000 0.00000 0.00000 1.93770 A28 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A29 1.88702 0.00000 0.00000 -0.00000 -0.00000 1.88702 A30 1.91087 0.00000 0.00000 -0.00000 -0.00000 1.91087 A31 1.91011 0.00000 0.00000 -0.00000 -0.00000 1.91011 A32 1.88964 -0.00000 0.00000 -0.00000 -0.00000 1.88964 A33 1.91705 -0.00000 0.00000 -0.00000 -0.00000 1.91705 A34 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A35 1.92856 -0.00000 0.00000 0.00000 0.00000 1.92856 A36 1.90015 0.00000 0.00000 0.00000 0.00000 1.90015 A37 1.89871 0.00000 0.00000 0.00000 0.00000 1.89871 A38 1.89408 0.00000 0.00000 -0.00000 -0.00000 1.89408 A39 1.98777 0.00000 0.00000 -0.00000 -0.00000 1.98777 A40 2.13580 -0.00000 0.00000 -0.00000 -0.00000 2.13580 A41 2.15943 0.00000 0.00000 0.00000 0.00000 2.15943 A42 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A43 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A44 2.24687 0.00000 0.00000 0.00000 0.00000 2.24687 A45 1.99397 0.00000 0.00000 -0.00000 -0.00000 1.99397 A46 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A47 2.20435 -0.00000 0.00000 -0.00000 -0.00000 2.20435 A48 2.11087 -0.00000 0.00000 -0.00000 -0.00000 2.11087 A49 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A50 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08159 A51 2.10532 0.00000 0.00000 0.00000 0.00000 2.10532 A52 2.09789 0.00000 0.00000 -0.00000 -0.00000 2.09789 A53 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A54 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A55 2.10323 0.00000 0.00000 0.00000 0.00000 2.10323 A56 2.09327 0.00000 0.00000 -0.00000 -0.00000 2.09327 A57 2.09026 -0.00000 0.00000 -0.00000 -0.00000 2.09026 A58 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A59 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A60 2.08712 -0.00000 0.00000 0.00000 0.00000 2.08712 A61 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A62 2.10304 0.00000 0.00000 0.00000 0.00000 2.10304 A63 2.10460 0.00000 0.00000 0.00000 0.00000 2.10460 A64 2.08331 0.00000 0.00000 0.00000 0.00000 2.08331 A65 2.09525 -0.00000 0.00000 -0.00000 -0.00000 2.09525 A66 2.10619 -0.00000 0.00000 -0.00000 -0.00000 2.10619 A67 2.12969 0.00000 0.00000 0.00000 0.00000 2.12969 A68 2.04686 -0.00000 0.00000 -0.00000 -0.00000 2.04686 A69 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A70 2.09456 -0.00000 0.00000 -0.00000 -0.00000 2.09456 A71 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A72 2.06855 -0.00000 0.00000 0.00000 0.00000 2.06855 A73 2.07361 0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.14102 -0.00000 0.00000 -0.00000 -0.00000 2.14102 A75 2.06273 0.00000 0.00000 0.00000 0.00000 2.06273 A76 2.09680 -0.00000 0.00000 -0.00000 -0.00000 2.09680 A77 2.12366 -0.00000 0.00000 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0.02546 D103 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D104 3.13583 0.00000 0.00000 0.00000 0.00000 3.13583 D105 -0.02050 0.00000 0.00000 0.00000 0.00000 -0.02050 D106 3.10838 -0.00000 0.00000 0.00000 0.00000 3.10838 D107 -3.13041 0.00000 0.00000 -0.00000 -0.00000 -3.13041 D108 -0.00154 -0.00000 0.00000 -0.00000 -0.00000 -0.00154 D109 3.14065 0.00000 0.00000 0.00000 0.00000 3.14065 D110 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D111 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D112 -3.13437 -0.00000 0.00000 -0.00000 -0.00000 -3.13437 D113 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D114 -0.00006 -0.00000 0.00000 -0.00000 -0.00000 -0.00006 D115 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D116 3.13938 -0.00000 0.00000 -0.00000 -0.00000 3.13938 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 3.14050 -0.00000 0.00000 0.00000 0.00000 3.14050 D119 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D120 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D121 3.13044 -0.00000 0.00000 0.00000 0.00000 3.13044 D122 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D123 -0.01003 -0.00000 0.00000 -0.00000 -0.00000 -0.01003 D124 -3.13907 0.00000 0.00000 0.00000 0.00000 -3.13907 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 0.000016 0.000004 NO Predicted change in Energy=-5.276592D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963064 7.943624 6.660931 2 9 0 -2.017622 10.800389 2.891137 3 9 0 2.343917 9.541019 -0.062682 4 8 0 1.107463 8.410664 4.434439 5 7 0 1.136160 11.165367 5.059631 6 7 0 2.178862 10.894574 5.869984 7 7 0 2.712428 12.542370 4.419273 8 7 0 -0.481842 7.355704 6.489846 9 7 0 3.710805 4.230052 12.044754 10 6 0 3.096942 11.744503 5.450731 11 6 0 1.473355 12.143683 4.199512 12 6 0 -0.086389 10.390973 5.135928 13 6 0 -0.045357 9.171866 4.179309 14 6 0 -1.329329 8.305121 4.363566 15 6 0 -1.300553 7.076327 3.444781 16 6 0 -1.461621 7.858343 5.796296 17 6 0 -2.194853 7.254246 8.033329 18 6 0 -0.875563 7.013299 7.768700 19 6 0 2.937368 4.703002 11.324606 20 6 0 0.107870 6.426485 8.697199 21 6 0 -0.142408 6.376769 10.074658 22 6 0 0.779876 5.809651 10.939791 23 6 0 1.975707 5.289857 10.430403 24 6 0 2.242091 5.342156 9.058073 25 6 0 1.310302 5.908349 8.200774 26 6 0 0.057526 9.665801 2.741239 27 6 0 1.171726 9.358323 1.961512 28 6 0 1.260262 9.850195 0.668261 29 6 0 0.278753 10.647977 0.102636 30 6 0 -0.837666 10.960982 0.871641 31 6 0 -0.925917 10.468059 2.162617 32 1 0 4.074892 11.795149 5.907730 33 1 0 0.791963 12.527169 3.452289 34 1 0 0.984169 7.984359 5.301525 35 1 0 -2.195671 8.924088 4.116276 36 1 0 -2.751508 7.048834 8.935528 37 1 0 -1.056106 6.799183 10.478819 38 1 0 0.585222 5.774234 12.005614 39 1 0 3.171168 4.938493 8.671771 40 1 0 1.505888 5.946641 7.135449 41 1 0 1.964081 8.743456 2.368306 42 1 0 0.391090 11.011749 -0.911543 43 1 0 -1.638641 11.581017 0.486657 44 1 0 -0.933306 11.037685 4.900450 45 1 0 -0.173300 10.049978 6.169144 46 1 0 -0.411231 6.478191 3.653650 47 1 0 -2.187167 6.460182 3.608851 48 1 0 -1.280133 7.382871 2.396571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823516 0.000000 3 F 8.713362 5.416095 0.000000 4 O 4.663109 4.225959 4.799022 0.000000 5 N 5.454120 3.844726 5.507746 2.824904 0.000000 6 N 5.981062 5.147124 6.087354 3.062433 1.348047 7 N 7.640988 5.267169 5.406646 4.432509 2.188793 8 N 2.555657 5.212982 7.462984 2.804199 4.379153 9 N 9.344340 12.640131 13.291530 9.064867 10.174446 10 C 7.254993 5.796692 5.984990 4.013149 2.081592 11 C 6.586417 3.962727 5.069322 3.758258 1.345588 12 C 4.073132 2.989376 5.801237 2.416402 1.449184 13 C 4.022442 2.863792 4.882559 1.404818 2.478910 14 C 2.842121 2.977945 5.883184 2.440107 3.839812 15 C 3.722871 3.832668 5.626647 2.925478 5.026486 16 C 1.734704 4.171897 7.186177 2.959714 4.269374 17 C 1.717227 6.248895 9.559035 5.019423 5.935942 18 C 2.539747 6.279886 8.836570 4.123387 5.350305 19 C 8.189419 11.526207 12.386642 8.035528 9.179130 20 C 3.984812 7.573580 9.562204 4.807003 6.061872 21 C 4.697305 8.642212 10.906876 6.124621 7.050951 22 C 6.072239 9.874933 11.722787 7.013714 7.961590 23 C 6.755950 10.156435 11.327523 6.815047 8.004478 24 C 6.293454 9.271924 10.041364 5.664019 7.149855 25 C 4.977461 7.949804 9.085667 4.526367 6.126447 26 C 5.239641 2.369810 3.620101 2.354711 2.964302 27 C 6.417351 3.621561 2.346225 2.649066 3.586783 28 C 7.575196 4.072908 1.343195 4.034811 4.585762 29 C 7.799624 3.615565 2.348954 4.945386 5.057137 30 C 6.865686 2.344451 3.607177 4.793869 4.634330 31 C 5.545950 1.353885 4.062410 3.678136 3.623684 32 H 8.058187 6.870816 6.612351 4.736134 3.122827 33 H 6.738285 3.345210 4.866278 4.243792 2.134601 34 H 4.174959 4.769774 5.748637 0.974052 3.193812 35 H 2.832926 2.247926 6.200979 3.357905 4.124845 36 H 2.453405 7.151742 10.636828 6.083259 6.861661 37 H 4.418427 8.631748 11.410568 6.619096 7.296383 38 H 6.772165 10.728966 12.764225 8.034064 8.809911 39 H 7.120610 9.731449 9.907485 5.854044 7.480827 40 H 4.917788 7.347665 8.089186 3.677717 5.628572 41 H 6.583549 4.512016 2.586519 2.261294 3.714073 42 H 8.832106 4.506323 2.587884 5.988185 6.019439 43 H 7.287412 2.556273 4.508229 5.759966 5.365107 44 H 4.097855 2.295515 6.132933 3.359039 2.079503 45 H 3.530065 3.835358 6.740257 2.708673 2.046900 46 H 4.207503 4.673683 5.548232 2.578859 5.132331 47 H 3.481064 4.402415 6.595638 3.916703 5.940373 48 H 4.618600 3.530994 4.882547 3.303010 5.218969 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470702 6.433672 0.000000 9 N 9.213604 11.324282 7.629220 0.000000 10 C 1.319479 1.359539 5.757518 10.016235 0.000000 11 C 2.201929 1.320056 5.656251 11.365719 2.088283 12 C 2.433889 3.602149 3.346989 10.005374 3.473433 13 C 3.282264 4.361566 2.971119 10.019756 4.255469 14 C 4.613239 5.856039 2.478042 10.050363 5.709918 15 C 5.706746 6.850640 3.165558 10.352514 6.719648 16 C 4.741017 6.423316 1.301393 8.886040 6.000180 17 C 6.087810 8.068895 2.308038 7.753326 7.405087 18 C 5.291402 7.393441 1.381205 6.860457 6.598339 19 C 8.286362 10.449397 6.488662 1.157800 9.171184 20 C 5.678554 7.904962 2.466499 5.386240 6.910530 21 C 6.593796 8.840142 3.731543 4.830830 7.790165 22 C 7.315500 9.569818 4.876907 3.508051 8.409580 23 C 7.228523 9.448565 5.082840 2.596128 8.229020 24 C 6.402910 8.578040 4.250880 3.509154 7.398225 25 C 5.572200 7.763758 2.869476 4.832730 6.694439 26 C 3.974795 4.258985 4.436160 11.377575 4.571695 27 C 4.318627 4.307262 5.220208 11.593871 4.644885 28 C 5.384467 4.840112 6.568734 12.923458 5.462034 29 C 6.077296 5.305172 7.225927 13.985097 6.143832 30 C 5.838432 5.262095 6.684973 13.814213 6.087947 31 C 4.854497 4.757396 5.348725 12.572532 5.350177 32 H 2.099379 2.151779 6.388377 9.748144 1.080648 33 H 3.230186 2.150226 6.131344 12.296026 3.149486 34 H 3.196841 4.953859 1.989095 8.185383 4.315641 35 H 5.108311 6.105179 3.321276 10.944460 6.143880 36 H 6.963894 8.968282 3.350659 7.705472 8.270277 37 H 6.962658 9.159920 4.068342 5.637023 8.184478 38 H 8.148836 10.386782 5.836383 3.486445 9.215169 39 H 6.656544 8.724283 4.893688 3.488569 7.530098 40 H 5.151343 7.234430 2.520582 5.648860 6.243791 41 H 4.115239 4.381580 4.989538 10.819220 4.448708 42 H 7.014198 6.012405 8.301159 14.995919 6.952488 43 H 6.635114 5.943187 7.431670 14.705198 6.862543 44 H 3.262832 3.973284 4.035714 10.906545 4.128596 45 H 2.517043 4.195413 2.730781 9.136773 3.752601 46 H 5.578992 6.864232 2.969683 9.615401 6.578056 47 H 6.621085 7.852122 3.465576 10.532047 7.696647 48 H 6.030033 6.830248 4.170480 11.310931 6.892787 11 12 13 14 15 11 C 0.000000 12 C 2.526196 0.000000 13 C 3.337453 1.550170 0.000000 14 C 4.755682 2.547985 1.560059 0.000000 15 C 5.826000 3.914211 2.550751 1.534577 0.000000 16 C 5.433962 2.956614 2.519086 1.506595 2.483368 17 C 7.215296 4.762312 4.811556 3.914158 4.678269 18 C 6.676628 4.354649 4.269940 3.670102 4.345212 19 C 10.405481 8.932852 8.939947 8.923903 9.256581 20 C 7.401357 5.332687 5.288849 4.937124 5.476664 21 C 8.389597 6.364592 6.525116 6.143607 6.766533 22 C 9.275356 7.444713 7.595368 7.343218 7.880853 23 C 9.276384 7.635777 7.630916 7.538010 7.919866 24 C 8.393887 6.804087 6.610706 6.600955 6.860520 25 C 7.410538 5.606955 5.353553 5.237970 5.549794 26 C 3.204845 2.506216 1.524008 2.531158 3.007444 27 C 3.585785 3.567371 2.536667 3.624138 3.676922 28 C 4.216068 4.697442 3.806866 4.769541 4.686276 29 C 4.522013 5.053059 4.347782 5.121565 5.140119 30 C 4.220702 4.367319 3.843092 4.414620 4.682505 31 C 3.565552 3.090522 2.553928 3.112108 3.645290 32 H 3.131690 4.459109 5.181265 6.615917 7.564973 33 H 1.081526 2.858230 3.533797 4.812068 5.838694 34 H 4.330556 2.639187 1.931182 2.516929 3.080905 35 H 4.882056 2.764148 2.165460 1.093078 2.160176 36 H 8.138599 5.719240 5.869595 4.950120 5.679290 37 H 8.625054 6.510591 6.806987 6.303874 7.043739 38 H 10.114044 8.304091 8.555266 8.274768 8.862249 39 H 8.648609 7.269347 6.960581 7.081616 7.203337 40 H 6.857413 5.126940 4.641896 4.613482 4.772142 41 H 3.893029 3.818177 2.738815 3.875533 3.820465 42 H 5.345602 6.097972 5.430694 6.173529 6.109563 43 H 4.877130 5.043948 4.688095 5.085036 5.399724 44 H 2.739811 1.091309 2.188556 2.812825 4.236295 45 H 3.312782 1.091497 2.178737 2.764244 4.187535 46 H 5.995617 4.196729 2.768766 2.164384 1.091919 47 H 6.786051 4.711300 3.502286 2.170087 1.092080 48 H 5.787713 4.240021 2.811286 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737538 6.609163 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715906 3.024818 2.502026 3.721409 1.400894 22 C 5.973022 4.402657 3.774264 2.455102 2.421011 23 C 6.315639 5.195994 4.264347 1.438328 2.790114 24 C 5.539663 4.938893 3.764966 2.455422 2.420930 25 C 4.155424 3.758402 2.487088 3.722705 1.400266 26 C 3.861099 6.236587 5.760363 10.324584 6.780056 27 C 4.887742 7.254513 6.588927 10.604576 7.422731 28 C 6.137823 8.539380 7.938890 11.952572 8.804184 29 C 6.574856 8.973964 8.562235 12.974728 9.576884 30 C 5.853881 8.177508 7.947016 12.754516 9.093682 31 C 4.505687 6.812052 6.585292 11.493602 7.752664 32 H 6.794398 8.027931 7.129959 8.996391 7.234705 33 H 5.689547 7.596757 7.198251 11.304588 8.074367 34 H 2.498513 4.254644 3.238597 7.131605 3.837378 35 H 2.120639 4.258131 4.328279 9.804370 5.703436 36 H 3.489110 1.079825 2.209507 6.601055 2.936011 37 H 4.817913 2.735735 2.724553 4.588809 2.160536 38 H 6.862121 5.069348 4.649797 2.672808 3.405717 39 H 6.185193 5.879157 4.636419 2.673509 3.405666 40 H 3.775453 4.026351 2.685159 4.598349 2.150295 41 H 4.926457 7.183799 6.342025 9.873594 6.990620 42 H 7.640132 10.040751 9.640469 14.000256 10.650483 43 H 6.487057 8.716799 8.629860 13.627475 9.850507 44 H 3.345127 5.071572 4.942254 9.817337 6.063210 45 H 2.569446 3.921477 3.503309 8.052652 4.427168 46 H 2.756641 4.792198 4.175593 8.556166 5.070456 47 H 2.695586 4.495175 4.396656 9.427694 5.582079 48 H 3.437607 5.711944 5.400003 10.231267 6.522204 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428474 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039698 9.088890 9.052709 7.960441 6.744954 27 C 8.742983 9.662096 9.429789 8.224138 7.130912 28 C 10.124845 11.048127 10.798517 9.574725 8.501730 29 C 10.856419 11.878739 11.758056 10.592747 9.439703 30 C 10.305044 11.424548 11.465019 10.395854 9.157459 31 C 8.941641 10.082127 10.177892 9.157427 7.889928 32 H 8.031672 8.485573 8.196339 7.411136 6.896044 33 H 9.086047 10.059218 10.122945 9.227789 8.162448 34 H 5.161039 6.046580 5.877829 4.761854 3.580757 35 H 6.797577 8.069322 8.395012 7.546213 6.170061 36 H 2.925183 4.245388 5.260724 5.278618 4.282391 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332249 9.136734 8.770684 7.509935 6.517894 42 H 11.935841 12.948633 12.801985 11.617390 10.484463 43 H 11.011479 12.183017 12.309358 11.289492 10.019133 44 H 7.008716 8.169515 8.490010 7.733565 6.498923 45 H 5.361573 6.453526 6.740573 6.028567 4.845791 46 H 6.427434 7.413065 7.282444 6.126866 4.895379 47 H 6.781936 7.935314 8.076679 7.110719 5.798496 48 H 7.826857 8.927781 8.917604 7.806804 6.524825 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540760 5.471666 6.257558 7.030348 7.084579 33 H 3.038489 3.522530 3.890540 3.874909 3.430506 34 H 3.200153 3.616440 5.002471 5.883955 5.639436 35 H 2.741853 4.021309 4.968899 5.020346 4.064575 36 H 7.287551 8.328409 9.606750 10.007812 9.164822 37 H 8.326333 9.168258 10.531918 11.147208 10.472161 38 H 10.062375 10.680527 12.066678 12.865775 12.364963 39 H 8.198379 8.280111 9.582931 10.695529 10.638757 40 H 5.936243 6.206517 7.557949 8.548033 8.358896 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874755 3.381178 2.166665 1.083613 44 H 2.743356 3.986072 4.912565 4.963867 4.030673 45 H 3.457080 4.471202 5.688122 6.112648 5.416165 46 H 3.348594 3.696517 4.803837 5.520226 5.293093 47 H 4.008415 4.732347 5.658978 5.992657 5.437893 48 H 2.668313 3.178569 3.940603 4.284061 3.914597 31 32 33 34 35 31 C 0.000000 32 H 6.387107 0.000000 33 H 2.975618 4.164453 0.000000 34 H 4.435081 4.943903 4.908538 0.000000 35 H 2.795157 7.125466 4.727476 3.521262 0.000000 36 H 7.803602 8.848435 8.522573 5.294947 5.201031 37 H 9.090479 8.495980 9.251881 5.689617 6.804101 38 H 11.009092 9.252751 10.899736 7.070263 8.938490 39 H 9.472660 7.447843 9.512707 5.041708 8.089528 40 H 7.147444 6.504776 7.574873 2.790656 5.628688 41 H 3.371744 5.127951 4.106746 3.184373 4.515702 42 H 3.388299 7.790161 4.636834 6.936790 6.027323 43 H 2.134360 7.878981 3.949432 6.557289 4.532514 44 H 2.796472 5.164341 2.700424 3.627723 2.583754 45 H 4.097985 4.600119 3.801251 2.521762 3.093845 46 H 4.290352 7.312743 6.170766 2.632712 3.062786 47 H 4.443582 8.541668 6.760773 3.904565 2.515628 48 H 3.114255 7.776421 5.645522 3.731971 2.484138 36 37 38 39 40 36 H 0.000000 37 H 2.306178 0.000000 38 H 4.709968 2.464869 0.000000 39 H 6.292948 4.959580 4.301173 0.000000 40 H 4.751898 4.297531 4.959421 2.479880 0.000000 41 H 8.260565 8.870297 10.178175 7.461131 5.545968 42 H 11.070024 12.230309 13.939950 11.681318 9.573514 43 H 9.652076 11.092727 13.090098 11.586780 9.265025 44 H 5.958074 7.007010 8.971800 8.262549 6.071541 45 H 4.827722 5.469947 7.274732 6.601203 4.537708 46 H 5.805236 6.863078 8.440603 6.354982 4.010089 47 H 5.388736 6.970701 8.869176 7.527313 5.132180 48 H 6.710774 8.106394 9.919726 8.072620 5.681693 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479966 5.961037 4.502696 0.000000 45 H 4.552118 7.167962 6.064813 1.778415 0.000000 46 H 3.525002 6.483661 6.129862 4.755634 4.375155 47 H 4.897464 6.913620 6.022618 4.918732 4.847411 48 H 3.518084 5.187038 4.626092 4.443800 4.750878 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775862 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361363 0.0722606 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9198170756 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2211. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3228 384. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2211. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3228 384. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000199 -0.000003338 -0.000001513 2 9 -0.000001014 -0.000001459 -0.000000336 3 9 0.000001423 0.000003434 0.000001087 4 8 0.000000573 0.000000962 0.000000360 5 7 -0.000002417 0.000000969 0.000001037 6 7 -0.000002315 0.000001628 0.000001534 7 7 -0.000003219 0.000002517 0.000002180 8 7 0.000000647 -0.000001114 -0.000000908 9 7 0.000001252 0.000001181 0.000000139 10 6 -0.000002918 0.000002549 0.000002024 11 6 -0.000002753 0.000001256 0.000001458 12 6 -0.000001618 -0.000000405 0.000000346 13 6 -0.000000128 0.000000173 -0.000000054 14 6 0.000000595 -0.000001293 -0.000000714 15 6 0.000002195 -0.000000915 -0.000001095 16 6 0.000000360 -0.000001665 -0.000001010 17 6 0.000000037 -0.000002974 -0.000001408 18 6 0.000000349 -0.000001811 -0.000000749 19 6 0.000000928 0.000000795 -0.000000074 20 6 0.000000615 -0.000001145 -0.000000701 21 6 0.000000084 -0.000001757 -0.000000739 22 6 0.000000351 -0.000001208 -0.000000620 23 6 0.000000931 0.000000068 -0.000000233 24 6 0.000001435 0.000000671 0.000000001 25 6 0.000001320 0.000000075 -0.000000352 26 6 0.000000107 0.000000524 0.000000207 27 6 0.000000645 0.000001814 0.000000622 28 6 0.000000702 0.000002222 0.000000864 29 6 0.000000281 0.000001485 0.000000544 30 6 -0.000000378 0.000000234 0.000000203 31 6 -0.000000389 -0.000000257 0.000000142 32 1 -0.000003208 0.000003325 0.000002496 33 1 -0.000002838 0.000000989 0.000001344 34 1 0.000000612 0.000000641 0.000000120 35 1 0.000000193 -0.000001974 -0.000000917 36 1 -0.000000066 -0.000003819 -0.000001704 37 1 -0.000000490 -0.000002693 -0.000001069 38 1 -0.000000183 -0.000001621 -0.000000720 39 1 0.000001932 0.000001669 0.000000129 40 1 0.000001665 0.000000587 -0.000000294 41 1 0.000001081 0.000002412 0.000000723 42 1 0.000000343 0.000001887 0.000000727 43 1 -0.000000767 -0.000000390 0.000000042 44 1 -0.000002054 -0.000000996 0.000000194 45 1 -0.000001692 -0.000000664 0.000000222 46 1 0.000002606 -0.000000172 -0.000000911 47 1 0.000002666 -0.000001782 -0.000001641 48 1 0.000002321 -0.000000613 -0.000000981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003819 RMS 0.000001442 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 0.000000071 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= 1.00D-11 DEPred=-5.28D-12 R=-1.90D+00 Trust test=-1.90D+00 RLast= 5.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00204 0.00307 0.00342 0.00554 0.00700 Eigenvalues --- 0.00862 0.01022 0.01317 0.01495 0.01648 Eigenvalues --- 0.01750 0.01832 0.01930 0.02101 0.02112 Eigenvalues --- 0.02153 0.02162 0.02195 0.02200 0.02205 Eigenvalues --- 0.02212 0.02220 0.02227 0.02234 0.02243 Eigenvalues --- 0.02268 0.02276 0.02287 0.02338 0.02474 Eigenvalues --- 0.02491 0.02807 0.03203 0.03739 0.04586 Eigenvalues --- 0.04886 0.05168 0.05396 0.05508 0.05599 Eigenvalues --- 0.05668 0.06044 0.06678 0.06824 0.07035 Eigenvalues --- 0.07976 0.08247 0.08717 0.09532 0.12767 Eigenvalues --- 0.15027 0.15688 0.15949 0.15984 0.15987 Eigenvalues --- 0.16002 0.16005 0.16005 0.16012 0.16014 Eigenvalues --- 0.16048 0.16089 0.16276 0.17225 0.17754 Eigenvalues --- 0.18969 0.20197 0.21973 0.22034 0.22218 Eigenvalues --- 0.22971 0.22995 0.23458 0.23813 0.24209 Eigenvalues --- 0.24499 0.24660 0.24961 0.24975 0.25001 Eigenvalues --- 0.25176 0.25733 0.25913 0.26423 0.28041 Eigenvalues --- 0.29380 0.29564 0.30240 0.31245 0.31700 Eigenvalues --- 0.33340 0.34317 0.34531 0.34644 0.34686 Eigenvalues --- 0.34770 0.35022 0.35045 0.35456 0.35492 Eigenvalues --- 0.35517 0.35549 0.35571 0.35601 0.35704 Eigenvalues --- 0.35759 0.35879 0.36119 0.36500 0.38192 Eigenvalues --- 0.38528 0.39954 0.40565 0.42587 0.42705 Eigenvalues --- 0.43315 0.44137 0.45838 0.46290 0.46714 Eigenvalues --- 0.46977 0.47136 0.47388 0.47807 0.47862 Eigenvalues --- 0.48120 0.49497 0.50525 0.52619 0.52842 Eigenvalues --- 0.53515 0.54115 0.54491 0.56867 0.60117 Eigenvalues --- 0.65158 0.68757 1.31058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-1.20375324D-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= 2.04242962D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004701 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 -0.00000 0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 0.00000 0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 0.00000 0.00000 0.00000 0.00000 2.65472 R6 1.84069 -0.00000 0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 0.00000 0.00000 0.00000 0.00000 2.54744 R8 2.54279 -0.00000 0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 0.00000 0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 -0.00000 0.00000 0.00000 0.00000 2.56916 R12 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 -0.00000 0.00000 0.00000 0.00000 2.45928 R14 2.61010 0.00000 0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 -0.00000 0.00000 0.00000 0.00000 2.04213 R17 2.04379 -0.00000 0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 -0.00000 0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 -0.00000 0.00000 0.00000 0.00000 2.06227 R20 2.06263 -0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.94808 0.00000 0.00000 0.00000 0.00000 2.94809 R22 2.87996 -0.00000 0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 0.00000 0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 -0.00000 0.00000 -0.00000 -0.00000 2.84705 R25 2.06562 -0.00000 0.00000 -0.00000 -0.00000 2.06562 R26 2.06343 -0.00000 0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 -0.00000 0.00000 0.00000 0.00000 2.06373 R28 2.06416 -0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58320 0.00000 0.00000 0.00000 0.00000 2.58320 R30 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 0.00000 0.00000 0.00000 0.00000 2.78605 R32 2.71805 -0.00000 0.00000 -0.00000 -0.00000 2.71805 R33 2.64731 0.00000 0.00000 -0.00000 -0.00000 2.64731 R34 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R35 2.61895 -0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R37 2.64540 -0.00000 0.00000 -0.00000 -0.00000 2.64540 R38 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 R39 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R40 2.62105 -0.00000 0.00000 -0.00000 -0.00000 2.62105 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63477 -0.00000 0.00000 0.00000 0.00000 2.63477 R44 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R45 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R46 2.04525 -0.00000 0.00000 -0.00000 -0.00000 2.04525 R47 2.61831 0.00000 0.00000 0.00000 0.00000 2.61831 R48 2.62919 0.00000 0.00000 -0.00000 -0.00000 2.62919 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61669 0.00000 0.00000 0.00000 0.00000 2.61670 R51 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 A1 1.56220 0.00000 0.00000 0.00000 0.00000 1.56221 A2 1.87019 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 0.000222 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-4.338880D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963034 7.943711 6.660961 2 9 0 -2.017640 10.800354 2.891113 3 9 0 2.343943 9.541038 -0.062665 4 8 0 1.107475 8.410696 4.434457 5 7 0 1.136129 11.165401 5.059626 6 7 0 2.178823 10.894629 5.869998 7 7 0 2.712396 12.542401 4.419262 8 7 0 -0.481838 7.355692 6.489845 9 7 0 3.710782 4.229952 12.044720 10 6 0 3.096902 11.744557 5.450740 11 6 0 1.473329 12.143700 4.199492 12 6 0 -0.086412 10.390993 5.135919 13 6 0 -0.045355 9.171878 4.179311 14 6 0 -1.329316 8.305113 4.363568 15 6 0 -1.300510 7.076308 3.444800 16 6 0 -1.461610 7.858356 5.796303 17 6 0 -2.194828 7.254326 8.033359 18 6 0 -0.875552 7.013323 7.768711 19 6 0 2.937349 4.702923 11.324582 20 6 0 0.107873 6.426483 8.697202 21 6 0 -0.142384 6.376792 10.074666 22 6 0 0.779893 5.809649 10.939790 23 6 0 1.975696 5.289804 10.430389 24 6 0 2.242060 5.342077 9.058054 25 6 0 1.310278 5.908296 8.200764 26 6 0 0.057529 9.665801 2.741239 27 6 0 1.171741 9.358336 1.961522 28 6 0 1.260277 9.850200 0.668267 29 6 0 0.278757 10.647959 0.102629 30 6 0 -0.837673 10.960951 0.871623 31 6 0 -0.925924 10.468037 2.162603 32 1 0 4.074846 11.795219 5.907751 33 1 0 0.791945 12.527167 3.452252 34 1 0 0.984177 7.984383 5.301540 35 1 0 -2.195666 8.924061 4.116261 36 1 0 -2.751476 7.048950 8.935570 37 1 0 -1.056060 6.799244 10.478837 38 1 0 0.585254 5.774251 12.005617 39 1 0 3.171115 4.938376 8.671742 40 1 0 1.505848 5.946570 7.135435 41 1 0 1.964105 8.743487 2.368326 42 1 0 0.391095 11.011724 -0.911553 43 1 0 -1.638656 11.580967 0.486628 44 1 0 -0.933335 11.037692 4.900426 45 1 0 -0.173329 10.050007 6.169137 46 1 0 -0.411184 6.478184 3.653692 47 1 0 -2.187119 6.460154 3.608865 48 1 0 -1.280075 7.382837 2.396587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823477 0.000000 3 F 8.713358 5.416095 0.000000 4 O 4.663093 4.225957 4.799024 0.000000 5 N 5.454053 3.844732 5.507743 2.824899 0.000000 6 N 5.980989 5.147129 6.087361 3.062432 1.348047 7 N 7.640921 5.267182 5.406627 4.432493 2.188793 8 N 2.555656 5.212989 7.462986 2.804206 4.379181 9 N 9.344341 12.640156 13.291526 9.064874 10.174519 10 C 7.254922 5.796701 5.984987 4.013139 2.081592 11 C 6.586354 3.962738 5.069300 3.758242 1.345587 12 C 4.073069 2.989376 5.801235 2.416401 1.449184 13 C 4.022416 2.863790 4.882560 1.404818 2.478909 14 C 2.842123 2.977942 5.883186 2.440107 3.839813 15 C 3.722911 3.832670 5.626655 2.925474 5.026484 16 C 1.734703 4.171888 7.186178 2.959713 4.269365 17 C 1.717227 6.248872 9.559032 5.019411 5.935896 18 C 2.539747 6.279883 8.836569 4.123384 5.350304 19 C 8.189420 11.526230 12.386641 8.035536 9.179199 20 C 3.984813 7.573587 9.562204 4.807005 6.061898 21 C 4.697306 8.642218 10.906868 6.124612 7.050957 22 C 6.072240 9.874945 11.722779 7.013709 7.961615 23 C 6.755950 10.156455 11.327523 6.815055 8.004536 24 C 6.293453 9.271946 10.041372 5.664040 7.149937 25 C 4.977459 7.949821 9.085677 4.526389 6.126518 26 C 5.239620 2.369810 3.620101 2.354711 2.964303 27 C 6.417340 3.621561 2.346225 2.649068 3.586781 28 C 7.575186 4.072907 1.343196 4.034812 4.585761 29 C 7.799609 3.615565 2.348954 4.945388 5.057139 30 C 6.865663 2.344451 3.607177 4.793870 4.634335 31 C 5.545923 1.353885 4.062410 3.678136 3.623689 32 H 8.058114 6.870826 6.612354 4.736125 3.122827 33 H 6.738230 3.345224 4.866242 4.243775 2.134601 34 H 4.174944 4.769774 5.748637 0.974051 3.193819 35 H 2.832921 2.247922 6.200978 3.357906 4.124851 36 H 2.453406 7.151714 10.636824 6.083245 6.861602 37 H 4.418431 8.631748 11.410553 6.619078 7.296360 38 H 6.772167 10.728977 12.764211 8.034053 8.809923 39 H 7.120608 9.731476 9.907501 5.854075 7.480935 40 H 4.917785 7.347683 8.089205 3.677757 5.628665 41 H 6.583544 4.512016 2.586519 2.261297 3.714068 42 H 8.832093 4.506323 2.587884 5.988187 6.019441 43 H 7.287386 2.556273 4.508229 5.759966 5.365113 44 H 4.097789 2.295514 6.132927 3.359039 2.079504 45 H 3.529990 3.835355 6.740257 2.708674 2.046900 46 H 4.207538 4.673689 5.548252 2.578860 5.132331 47 H 3.481131 4.402411 6.595642 3.916702 5.940372 48 H 4.618638 3.531002 4.882546 3.302999 5.218966 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470728 6.433693 0.000000 9 N 9.213687 11.324364 7.629218 0.000000 10 C 1.319479 1.359539 5.757540 10.016323 0.000000 11 C 2.201929 1.320056 5.656273 11.365792 2.088284 12 C 2.433888 3.602150 3.347018 10.005431 3.473433 13 C 3.282265 4.361559 2.971131 10.019774 4.255466 14 C 4.613238 5.856035 2.478039 10.050356 5.709915 15 C 5.706743 6.850632 3.165529 10.352459 6.719641 16 C 4.741006 6.423305 1.301393 8.886038 6.000167 17 C 6.087755 8.068846 2.308039 7.753328 7.405032 18 C 5.291395 7.393435 1.381204 6.860457 6.598330 19 C 8.286439 10.449472 6.488660 1.157800 9.171264 20 C 5.678578 7.904984 2.466499 5.386240 6.910552 21 C 6.593792 8.840142 3.731544 4.830831 7.790159 22 C 7.315520 9.569839 4.876908 3.508052 8.409598 23 C 7.228589 9.448627 5.082839 2.596128 8.229085 24 C 6.403010 8.578127 4.250878 3.509152 7.398325 25 C 5.572285 7.763829 2.869473 4.832729 6.694520 26 C 3.974800 4.258980 4.436167 11.377587 4.571696 27 C 4.318633 4.307247 5.220213 11.593876 4.644883 28 C 5.384474 4.840100 6.568737 12.923462 5.462035 29 C 6.077305 5.305170 7.225930 13.985105 6.143839 30 C 5.838441 5.262102 6.684978 13.814228 6.087958 31 C 4.854504 4.757402 5.348732 12.572549 5.350185 32 H 2.099379 2.151779 6.388396 9.748241 1.080648 33 H 3.230186 2.150226 6.131366 12.296093 3.149486 34 H 3.196851 4.953855 1.989102 8.185391 4.315643 35 H 5.108316 6.105184 3.321279 10.944463 6.143884 36 H 6.963823 8.968218 3.350659 7.705476 8.270205 37 H 6.962618 9.159889 4.068344 5.637025 8.184435 38 H 8.148838 10.386788 5.836384 3.486448 9.215169 39 H 6.656678 8.724403 4.893685 3.488566 7.530236 40 H 5.151458 7.234525 2.520577 5.648858 6.243901 41 H 4.115243 4.381555 4.989542 10.819219 4.448699 42 H 7.014208 6.012404 8.301162 14.995926 6.952497 43 H 6.635124 5.943199 7.431675 14.705218 6.862556 44 H 3.262831 3.973289 4.035744 10.906608 4.128597 45 H 2.517040 4.195414 2.730818 9.136840 3.752600 46 H 5.578990 6.864224 2.969642 9.615327 6.578049 47 H 6.621082 7.852115 3.465546 10.531984 7.696641 48 H 6.030029 6.830237 4.170454 11.310872 6.892777 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337445 1.550169 0.000000 14 C 4.755680 2.547986 1.560060 0.000000 15 C 5.825994 3.914211 2.550751 1.534577 0.000000 16 C 5.433953 2.956607 2.519083 1.506594 2.483368 17 C 7.215254 4.762274 4.811540 3.914158 4.678286 18 C 6.676627 4.354652 4.269939 3.670099 4.345200 19 C 10.405548 8.932907 8.939965 8.923897 9.256531 20 C 7.401381 5.332713 5.288857 4.937120 5.476636 21 C 8.389603 6.364603 6.525116 6.143605 6.766513 22 C 9.275381 7.444738 7.595373 7.343215 7.880823 23 C 9.276441 7.635826 7.630932 7.538005 7.919821 24 C 8.393965 6.804151 6.610731 6.600948 6.860464 25 C 7.410602 5.607012 5.353577 5.237964 5.549743 26 C 3.204836 2.506215 1.524007 2.531159 3.007448 27 C 3.585766 3.567370 2.536667 3.624140 3.676927 28 C 4.216051 4.697440 3.806866 4.769542 4.686282 29 C 4.522005 5.053058 4.347782 5.121565 5.140125 30 C 4.220703 4.367318 3.843091 4.414619 4.682511 31 C 3.565554 3.090522 2.553927 3.112107 3.645294 32 H 3.131690 4.459109 5.181263 6.615914 7.564965 33 H 1.081526 2.858231 3.533787 4.812066 5.838689 34 H 4.330554 2.639197 1.931185 2.516925 3.080889 35 H 4.882062 2.764153 2.165462 1.093078 2.160175 36 H 8.138544 5.719192 5.869575 4.950120 5.679314 37 H 8.625033 6.510580 6.806977 6.303874 7.043734 38 H 10.114057 8.304107 8.555267 8.274766 8.862225 39 H 8.648711 7.269426 6.960614 7.081608 7.203270 40 H 6.857496 5.127012 4.641930 4.613473 4.772078 41 H 3.893004 3.818176 2.738816 3.875536 3.820470 42 H 5.345595 6.097970 5.430693 6.173529 6.109570 43 H 4.877138 5.043947 4.688094 5.085034 5.399730 44 H 2.739817 1.091309 2.188556 2.812829 4.236299 45 H 3.312784 1.091497 2.178737 2.764244 4.187533 46 H 5.995611 4.196730 2.768771 2.164384 1.091919 47 H 6.786045 4.711300 3.502285 2.170086 1.092080 48 H 5.787704 4.240020 2.811282 2.173023 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737536 6.609164 5.702664 0.000000 20 C 3.595658 2.535438 1.474314 4.228442 0.000000 21 C 4.715907 3.024819 2.502026 3.721409 1.400894 22 C 5.973022 4.402658 3.774264 2.455102 2.421011 23 C 6.315638 5.195995 4.264347 1.438328 2.790114 24 C 5.539661 4.938893 3.764966 2.455422 2.420930 25 C 4.155421 3.758402 2.487088 3.722704 1.400266 26 C 3.861096 6.236574 5.760362 10.324597 6.780061 27 C 4.887742 7.254505 6.588926 10.604581 7.422733 28 C 6.137823 8.539373 7.938888 11.952576 8.804185 29 C 6.574853 8.973954 8.562233 12.974737 9.576887 30 C 5.853876 8.177493 7.947014 12.754531 9.093687 31 C 4.505682 6.812035 6.585290 11.493619 7.752669 32 H 6.794384 8.027872 7.129947 8.996478 7.234724 33 H 5.689541 7.596723 7.198253 11.304651 8.074392 34 H 2.498509 4.254632 3.238594 7.131613 3.837380 35 H 2.120639 4.258130 4.328281 9.804374 5.703439 36 H 3.489110 1.079825 2.209507 6.601057 2.936011 37 H 4.817915 2.735736 2.724554 4.588809 2.160536 38 H 6.862122 5.069350 4.649798 2.672808 3.405716 39 H 6.185189 5.879158 4.636419 2.673508 3.405666 40 H 3.775448 4.026350 2.685157 4.598349 2.150295 41 H 4.926460 7.183795 6.342025 9.873596 6.990621 42 H 7.640130 10.040742 9.640467 14.000264 10.650485 43 H 6.487051 8.716782 8.629857 13.627493 9.850513 44 H 3.345123 5.071537 4.942261 9.817397 6.063240 45 H 2.569437 3.921429 3.503314 8.052716 4.427202 46 H 2.756638 4.792209 4.175571 8.556096 5.070413 47 H 2.695592 4.495210 4.396649 9.427636 5.582051 48 H 3.437608 5.711960 5.399991 10.231213 6.522176 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428474 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039696 9.088893 9.052720 7.960460 6.744971 27 C 8.742977 9.662092 9.429794 8.224152 7.130926 28 C 10.124839 11.048123 10.798521 9.574737 8.501742 29 C 10.856416 11.878740 11.758064 10.592761 9.439716 30 C 10.305045 11.424553 11.465032 10.395871 9.157473 31 C 8.941642 10.082133 10.177906 9.157446 7.889944 32 H 8.031660 8.485587 8.196408 7.411244 6.896129 33 H 9.086058 10.059246 10.122998 9.227858 8.162505 34 H 5.161030 6.046575 5.877837 4.761875 3.580779 35 H 6.797584 8.069329 8.395016 7.546214 6.170060 36 H 2.925184 4.245390 5.260725 5.278619 4.282391 37 H 1.084723 2.136001 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875633 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397181 3.875420 3.392465 2.145666 1.083807 41 H 8.332240 9.136726 8.770685 7.509947 6.517908 42 H 11.935838 12.948633 12.801992 11.617402 10.484474 43 H 11.011483 12.183025 12.309373 11.289510 10.019146 44 H 7.008734 8.169548 8.490063 7.733630 6.498979 45 H 5.361588 6.453557 6.740631 6.028644 4.845861 46 H 6.427398 7.413018 7.282380 6.126791 4.895310 47 H 6.781922 7.935287 8.076628 7.110652 5.798436 48 H 7.826837 8.927750 8.917556 7.806746 6.524774 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540763 5.471667 6.257563 7.030359 7.084591 33 H 3.038473 3.522501 3.890509 3.874889 3.430501 34 H 3.200154 3.616441 5.002471 5.883955 5.639437 35 H 2.741853 4.021309 4.968897 5.020343 4.064571 36 H 7.287535 8.328400 9.606740 10.007799 9.164804 37 H 8.326323 9.168245 10.531906 11.147199 10.472156 38 H 10.062373 10.680519 12.066670 12.865772 12.364966 39 H 8.198404 8.280133 9.582950 10.695549 10.638780 40 H 5.936267 6.206541 7.557969 8.548051 8.358914 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166664 1.083613 44 H 2.743353 3.986068 4.912560 4.963861 4.030669 45 H 3.457080 4.471202 5.688121 6.112647 5.416164 46 H 3.348606 3.696534 4.803856 5.520244 5.293108 47 H 4.008415 4.732350 5.658981 5.992658 5.437892 48 H 2.668313 3.178566 3.940604 4.284066 3.914605 31 32 33 34 35 31 C 0.000000 32 H 6.387116 0.000000 33 H 2.975615 4.164453 0.000000 34 H 4.435081 4.943905 4.908533 0.000000 35 H 2.795154 7.125469 4.727483 3.521262 0.000000 36 H 7.803581 8.848357 8.522527 5.294933 5.201029 37 H 9.090474 8.495928 9.251871 5.689599 6.804111 38 H 11.009096 9.252744 10.899754 7.070253 8.938499 39 H 9.472685 7.447997 9.512795 5.041738 8.089526 40 H 7.147463 6.504895 7.574943 2.790698 5.628683 41 H 3.371744 5.127946 4.106713 3.184374 4.515703 42 H 3.388299 7.790174 4.636814 6.936791 6.027320 43 H 2.134360 7.878997 3.949436 6.557289 4.532510 44 H 2.796469 5.164342 2.700432 3.627732 2.583763 45 H 4.097983 4.600117 3.801255 2.521775 3.093849 46 H 4.290364 7.312735 6.170761 2.632692 3.062786 47 H 4.443580 8.541662 6.760768 3.904553 2.515623 48 H 3.114262 7.776411 5.645514 3.731950 2.484141 36 37 38 39 40 36 H 0.000000 37 H 2.306179 0.000000 38 H 4.709969 2.464869 0.000000 39 H 6.292949 4.959580 4.301173 0.000000 40 H 4.751898 4.297530 4.959421 2.479881 0.000000 41 H 8.260560 8.870280 10.178161 7.461153 5.545996 42 H 11.070012 12.230300 13.939947 11.681336 9.573530 43 H 9.652055 11.092724 13.090104 11.586803 9.265040 44 H 5.958027 7.007009 8.971826 8.262626 6.071606 45 H 4.827663 5.469935 7.274753 6.601296 4.537793 46 H 5.805254 6.863057 8.440560 6.354896 4.010007 47 H 5.388781 6.970709 8.869157 7.527230 5.132101 48 H 6.710797 8.106388 9.919701 8.072550 5.681629 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957012 2.529592 0.000000 44 H 4.479962 5.961031 4.502692 0.000000 45 H 4.552119 7.167960 6.064811 1.778415 0.000000 46 H 3.525019 6.483680 6.129875 4.755638 4.375152 47 H 4.897469 6.913621 6.022616 4.918735 4.847410 48 H 3.518078 5.187044 4.626102 4.443805 4.750876 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361371 0.0722602 0.0650453 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9200607498 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2365 53. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 205. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 1278 224. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 A.U. after 4 cycles NFock= 4 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 -0.000000164 -0.000003391 -0.000001491 2 9 -0.000001105 -0.000001343 -0.000000310 3 9 0.000001181 0.000003471 0.000001244 4 8 0.000000415 0.000001218 0.000000047 5 7 -0.000002023 0.000000425 0.000001180 6 7 -0.000002489 0.000001549 0.000001339 7 7 -0.000003303 0.000002287 0.000002025 8 7 0.000000565 -0.000000870 -0.000000501 9 7 0.000001172 0.000001217 0.000000246 10 6 -0.000003030 0.000002714 0.000002132 11 6 -0.000002821 0.000001804 0.000001660 12 6 -0.000001534 0.000000063 0.000000422 13 6 0.000000060 -0.000000508 0.000000118 14 6 0.000000753 -0.000000994 -0.000000724 15 6 0.000002012 -0.000000962 -0.000001142 16 6 0.000000752 -0.000002015 -0.000000939 17 6 0.000000208 -0.000003199 -0.000001456 18 6 0.000000426 -0.000001768 -0.000000938 19 6 0.000001144 0.000000734 -0.000000188 20 6 0.000000574 -0.000001085 -0.000000789 21 6 0.000000077 -0.000001821 -0.000000744 22 6 0.000000114 -0.000001094 -0.000000641 23 6 0.000001009 0.000000011 -0.000000192 24 6 0.000001401 0.000000733 -0.000000097 25 6 0.000001266 0.000000146 -0.000000343 26 6 0.000000092 0.000000493 0.000000205 27 6 0.000000653 0.000001740 0.000000625 28 6 0.000000980 0.000002215 0.000000478 29 6 0.000000263 0.000001478 0.000000669 30 6 -0.000000349 0.000000252 0.000000268 31 6 -0.000000408 -0.000000157 -0.000000181 32 1 -0.000003194 0.000003276 0.000002482 33 1 -0.000002880 0.000000980 0.000001304 34 1 0.000000447 0.000000623 0.000000124 35 1 0.000000254 -0.000001858 -0.000000929 36 1 -0.000000131 -0.000003806 -0.000001699 37 1 -0.000000495 -0.000002732 -0.000001072 38 1 -0.000000189 -0.000001656 -0.000000670 39 1 0.000001975 0.000001697 0.000000139 40 1 0.000001703 0.000000579 -0.000000234 41 1 0.000001083 0.000002355 0.000000768 42 1 0.000000362 0.000001875 0.000000743 43 1 -0.000000734 -0.000000389 0.000000079 44 1 -0.000002105 -0.000001027 0.000000252 45 1 -0.000001676 -0.000000700 0.000000225 46 1 0.000002703 -0.000000154 -0.000000847 47 1 0.000002692 -0.000001804 -0.000001637 48 1 0.000002295 -0.000000601 -0.000001009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003806 RMS 0.000001449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000334 RMS 0.000000078 Search for a local minimum. Step number 137 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 137 DE= 3.00D-11 DEPred=-4.34D-11 R=-6.92D-01 Trust test=-6.92D-01 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00204 0.00307 0.00342 0.00554 0.00700 Eigenvalues --- 0.00862 0.01022 0.01317 0.01495 0.01648 Eigenvalues --- 0.01750 0.01832 0.01930 0.02101 0.02112 Eigenvalues --- 0.02153 0.02162 0.02195 0.02200 0.02205 Eigenvalues --- 0.02212 0.02220 0.02227 0.02234 0.02243 Eigenvalues --- 0.02268 0.02276 0.02287 0.02338 0.02474 Eigenvalues --- 0.02491 0.02807 0.03203 0.03739 0.04586 Eigenvalues --- 0.04886 0.05168 0.05396 0.05508 0.05599 Eigenvalues --- 0.05668 0.06044 0.06678 0.06824 0.07035 Eigenvalues --- 0.07976 0.08247 0.08717 0.09532 0.12767 Eigenvalues --- 0.15027 0.15688 0.15949 0.15984 0.15987 Eigenvalues --- 0.16002 0.16005 0.16005 0.16012 0.16014 Eigenvalues --- 0.16048 0.16089 0.16276 0.17225 0.17754 Eigenvalues --- 0.18969 0.20197 0.21973 0.22034 0.22218 Eigenvalues --- 0.22971 0.22995 0.23458 0.23813 0.24209 Eigenvalues --- 0.24499 0.24660 0.24961 0.24975 0.25001 Eigenvalues --- 0.25176 0.25733 0.25913 0.26423 0.28041 Eigenvalues --- 0.29380 0.29564 0.30240 0.31245 0.31700 Eigenvalues --- 0.33340 0.34317 0.34531 0.34644 0.34686 Eigenvalues --- 0.34770 0.35022 0.35045 0.35456 0.35492 Eigenvalues --- 0.35517 0.35549 0.35571 0.35601 0.35704 Eigenvalues --- 0.35759 0.35879 0.36119 0.36500 0.38192 Eigenvalues --- 0.38528 0.39954 0.40565 0.42587 0.42705 Eigenvalues --- 0.43315 0.44137 0.45838 0.46290 0.46714 Eigenvalues --- 0.46977 0.47136 0.47388 0.47807 0.47862 Eigenvalues --- 0.48120 0.49497 0.50525 0.52619 0.52842 Eigenvalues --- 0.53515 0.54115 0.54491 0.56867 0.60117 Eigenvalues --- 0.65158 0.68757 1.31058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-1.03631092D-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: 0.51259 0.48741 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002087 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 0.00000 0.00000 3.27811 R2 3.24509 -0.00000 0.00000 0.00000 0.00000 3.24509 R3 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R4 2.53827 -0.00000 -0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 -0.00000 -0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 0.00000 0.00000 0.00000 0.00000 1.84069 R7 2.54744 -0.00000 -0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 0.00000 0.00000 0.00000 0.00000 2.54279 R9 2.73856 -0.00000 -0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R11 2.56916 -0.00000 -0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 -0.00000 -0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 -0.00000 -0.00000 -0.00000 -0.00000 2.45928 R14 2.61010 -0.00000 0.00000 0.00000 0.00000 2.61010 R15 2.18792 0.00000 -0.00000 0.00000 0.00000 2.18792 R16 2.04213 -0.00000 -0.00000 -0.00000 -0.00000 2.04213 R17 2.04379 0.00000 0.00000 0.00000 0.00000 2.04379 R18 2.92940 0.00000 0.00000 0.00000 0.00000 2.92940 R19 2.06227 -0.00000 -0.00000 0.00000 -0.00000 2.06227 R20 2.06263 0.00000 -0.00000 0.00000 -0.00000 2.06263 R21 2.94809 -0.00000 -0.00000 -0.00000 -0.00000 2.94809 R22 2.87996 0.00000 0.00000 0.00000 0.00000 2.87996 R23 2.89993 0.00000 0.00000 0.00000 0.00000 2.89993 R24 2.84705 0.00000 0.00000 0.00000 0.00000 2.84705 R25 2.06562 -0.00000 0.00000 -0.00000 0.00000 2.06562 R26 2.06343 0.00000 0.00000 0.00000 0.00000 2.06343 R27 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R28 2.06416 0.00000 -0.00000 0.00000 -0.00000 2.06416 R29 2.58320 -0.00000 -0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R31 2.78605 -0.00000 -0.00000 0.00000 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-0.00000 -0.00000 -0.00022 D98 -3.13421 -0.00000 0.00000 0.00000 0.00000 -3.13421 D99 3.13807 0.00000 -0.00000 -0.00000 -0.00000 3.13807 D100 0.00408 -0.00000 0.00000 0.00000 0.00000 0.00408 D101 -3.11013 -0.00000 -0.00000 0.00000 -0.00000 -3.11013 D102 0.02546 0.00000 -0.00000 0.00000 -0.00000 0.02546 D103 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D104 3.13583 0.00000 0.00000 -0.00000 0.00000 3.13583 D105 -0.02050 0.00000 0.00000 -0.00000 0.00000 -0.02050 D106 3.10838 -0.00000 -0.00000 -0.00000 -0.00000 3.10838 D107 -3.13041 0.00000 -0.00000 0.00000 -0.00000 -3.13041 D108 -0.00154 -0.00000 -0.00000 0.00000 -0.00000 -0.00154 D109 3.14065 0.00000 0.00000 -0.00000 0.00000 3.14065 D110 0.00121 0.00000 0.00000 -0.00000 0.00000 0.00121 D111 0.00507 -0.00000 0.00000 -0.00000 0.00000 0.00507 D112 -3.13437 0.00000 0.00000 0.00000 0.00000 -3.13437 D113 -3.14078 -0.00000 -0.00000 0.00000 -0.00000 -3.14079 D114 -0.00006 -0.00000 -0.00000 0.00000 -0.00000 -0.00006 D115 -0.00135 -0.00000 -0.00000 0.00000 -0.00000 -0.00135 D116 3.13938 -0.00000 -0.00000 0.00000 -0.00000 3.13938 D117 0.00006 -0.00000 -0.00000 0.00000 0.00000 0.00006 D118 3.14050 -0.00000 0.00000 -0.00000 0.00000 3.14050 D119 -3.14066 -0.00000 -0.00000 0.00000 -0.00000 -3.14066 D120 -0.00021 -0.00000 -0.00000 0.00000 -0.00000 -0.00021 D121 3.13044 -0.00000 0.00000 -0.00000 0.00000 3.13044 D122 0.00140 0.00000 0.00000 -0.00000 0.00000 0.00140 D123 -0.01003 -0.00000 0.00000 -0.00000 -0.00000 -0.01003 D124 -3.13907 0.00000 0.00000 -0.00000 0.00000 -3.13907 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 0.000021 0.000004 NO Predicted change in Energy=-2.798525D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963048 7.943670 6.660947 2 9 0 -2.017631 10.800370 2.891123 3 9 0 2.343932 9.541029 -0.062672 4 8 0 1.107469 8.410680 4.434448 5 7 0 1.136143 11.165385 5.059628 6 7 0 2.178841 10.894605 5.869990 7 7 0 2.712408 12.542390 4.419268 8 7 0 -0.481840 7.355697 6.489845 9 7 0 3.710792 4.229996 12.044736 10 6 0 3.096919 11.744535 5.450735 11 6 0 1.473339 12.143694 4.199502 12 6 0 -0.086401 10.390983 5.135923 13 6 0 -0.045356 9.171872 4.179310 14 6 0 -1.329322 8.305117 4.363567 15 6 0 -1.300530 7.076317 3.444791 16 6 0 -1.461615 7.858349 5.796300 17 6 0 -2.194839 7.254288 8.033345 18 6 0 -0.875557 7.013311 7.768706 19 6 0 2.937358 4.702959 11.324593 20 6 0 0.107872 6.426484 8.697201 21 6 0 -0.142393 6.376784 10.074663 22 6 0 0.779887 5.809652 10.939791 23 6 0 1.975701 5.289827 10.430395 24 6 0 2.242073 5.342110 9.058062 25 6 0 1.310288 5.908318 8.200768 26 6 0 0.057528 9.665801 2.741239 27 6 0 1.171735 9.358329 1.961518 28 6 0 1.260271 9.850197 0.668264 29 6 0 0.278757 10.647967 0.102632 30 6 0 -0.837668 10.960965 0.871631 31 6 0 -0.925920 10.468047 2.162609 32 1 0 4.074867 11.795191 5.907741 33 1 0 0.791950 12.527169 3.452270 34 1 0 0.984173 7.984371 5.301532 35 1 0 -2.195668 8.924074 4.116268 36 1 0 -2.751491 7.048896 8.935551 37 1 0 -1.056079 6.799221 10.478829 38 1 0 0.585242 5.774248 12.005616 39 1 0 3.171137 4.938425 8.671755 40 1 0 1.505865 5.946598 7.135441 41 1 0 1.964094 8.743472 2.368317 42 1 0 0.391094 11.011736 -0.911549 43 1 0 -1.638648 11.580990 0.486641 44 1 0 -0.933322 11.037688 4.900438 45 1 0 -0.173315 10.049993 6.169141 46 1 0 -0.411206 6.478188 3.653671 47 1 0 -2.187141 6.460167 3.608859 48 1 0 -1.280104 7.382853 2.396579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823496 0.000000 3 F 8.713360 5.416095 0.000000 4 O 4.663100 4.225958 4.799023 0.000000 5 N 5.454084 3.844728 5.507744 2.824902 0.000000 6 N 5.981024 5.147126 6.087356 3.062434 1.348047 7 N 7.640952 5.267174 5.406637 4.432503 2.188793 8 N 2.555656 5.212986 7.462985 2.804202 4.379169 9 N 9.344340 12.640145 13.291528 9.064871 10.174487 10 C 7.254956 5.796696 5.984989 4.013146 2.081592 11 C 6.586383 3.962732 5.069312 3.758252 1.345588 12 C 4.073099 2.989377 5.801236 2.416401 1.449184 13 C 4.022428 2.863791 4.882559 1.404818 2.478910 14 C 2.842122 2.977944 5.883185 2.440107 3.839812 15 C 3.722892 3.832669 5.626652 2.925476 5.026485 16 C 1.734703 4.171893 7.186178 2.959713 4.269370 17 C 1.717227 6.248883 9.559034 5.019416 5.935918 18 C 2.539747 6.279885 8.836569 4.123385 5.350305 19 C 8.189419 11.526220 12.386641 8.035533 9.179168 20 C 3.984813 7.573584 9.562203 4.807004 6.061887 21 C 4.697306 8.642215 10.906871 6.124615 7.050953 22 C 6.072240 9.874939 11.722781 7.013711 7.961603 23 C 6.755950 10.156446 11.327523 6.815052 8.004510 24 C 6.293454 9.271937 10.041369 5.664031 7.149902 25 C 4.977460 7.949814 9.085673 4.526380 6.126488 26 C 5.239630 2.369810 3.620101 2.354711 2.964303 27 C 6.417346 3.621561 2.346225 2.649067 3.586782 28 C 7.575191 4.072907 1.343195 4.034811 4.585761 29 C 7.799616 3.615565 2.348954 4.945387 5.057137 30 C 6.865674 2.344451 3.607177 4.793869 4.634332 31 C 5.545936 1.353885 4.062410 3.678136 3.623686 32 H 8.058149 6.870820 6.612353 4.736132 3.122827 33 H 6.738255 3.345216 4.866261 4.243785 2.134601 34 H 4.174951 4.769775 5.748636 0.974052 3.193817 35 H 2.832923 2.247924 6.200979 3.357905 4.124848 36 H 2.453406 7.151728 10.636826 6.083252 6.861630 37 H 4.418429 8.631747 11.410558 6.619085 7.296367 38 H 6.772166 10.728971 12.764216 8.034057 8.809916 39 H 7.120609 9.731465 9.907495 5.854063 7.480889 40 H 4.917786 7.347677 8.089198 3.677741 5.628627 41 H 6.583546 4.512016 2.586519 2.261295 3.714071 42 H 8.832100 4.506323 2.587884 5.988186 6.019440 43 H 7.287399 2.556273 4.508229 5.759966 5.365109 44 H 4.097819 2.295515 6.132931 3.359039 2.079503 45 H 3.530025 3.835357 6.740257 2.708673 2.046900 46 H 4.207522 4.673686 5.548242 2.578859 5.132331 47 H 3.481099 4.402413 6.595641 3.916702 5.940373 48 H 4.618620 3.530997 4.882548 3.303005 5.218968 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470718 6.433685 0.000000 9 N 9.213651 11.324330 7.629219 0.000000 10 C 1.319479 1.359539 5.757532 10.016286 0.000000 11 C 2.201929 1.320056 5.656263 11.365761 2.088283 12 C 2.433889 3.602149 3.347005 10.005405 3.473433 13 C 3.282265 4.361563 2.971125 10.019766 4.255468 14 C 4.613239 5.856037 2.478040 10.050359 5.709917 15 C 5.706745 6.850637 3.165543 10.352485 6.719646 16 C 4.741013 6.423311 1.301393 8.886039 6.000174 17 C 6.087782 8.068869 2.308038 7.753327 7.405059 18 C 5.291400 7.393439 1.381205 6.860457 6.598336 19 C 8.286406 10.449441 6.488661 1.157800 9.171231 20 C 5.678568 7.904975 2.466499 5.386240 6.910544 21 C 6.593793 8.840141 3.731543 4.830830 7.790161 22 C 7.315511 9.569829 4.876907 3.508051 8.409590 23 C 7.228561 9.448601 5.082840 2.596128 8.229058 24 C 6.402968 8.578092 4.250879 3.509153 7.398285 25 C 5.572250 7.763801 2.869475 4.832729 6.694488 26 C 3.974798 4.258983 4.436164 11.377582 4.571696 27 C 4.318630 4.307256 5.220211 11.593874 4.644885 28 C 5.384470 4.840107 6.568736 12.923460 5.462035 29 C 6.077300 5.305171 7.225928 13.985102 6.143835 30 C 5.838436 5.262098 6.684976 13.814221 6.087952 31 C 4.854500 4.757398 5.348729 12.572542 5.350181 32 H 2.099379 2.151779 6.388390 9.748202 1.080648 33 H 3.230186 2.150226 6.131356 12.296064 3.149486 34 H 3.196849 4.953860 1.989098 8.185388 4.315646 35 H 5.108314 6.105181 3.321277 10.944462 6.143882 36 H 6.963857 8.968248 3.350659 7.705474 8.270240 37 H 6.962634 9.159900 4.068342 5.637024 8.184452 38 H 8.148836 10.386784 5.836383 3.486446 9.215168 39 H 6.656622 8.724355 4.893687 3.488567 7.530181 40 H 5.151411 7.234488 2.520580 5.648859 6.243858 41 H 4.115241 4.381570 4.989540 10.819219 4.448705 42 H 7.014202 6.012404 8.301161 14.995923 6.952492 43 H 6.635119 5.943192 7.431673 14.705209 6.862549 44 H 3.262831 3.973286 4.035729 10.906579 4.128596 45 H 2.517042 4.195413 2.730800 9.136809 3.752601 46 H 5.578992 6.864229 2.969662 9.615363 6.578054 47 H 6.621084 7.852120 3.465560 10.532013 7.696645 48 H 6.030032 6.830244 4.170467 11.310901 6.892784 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337449 1.550170 0.000000 14 C 4.755681 2.547985 1.560060 0.000000 15 C 5.825998 3.914211 2.550751 1.534577 0.000000 16 C 5.433958 2.956610 2.519085 1.506594 2.483368 17 C 7.215274 4.762291 4.811548 3.914158 4.678279 18 C 6.676628 4.354650 4.269939 3.670100 4.345206 19 C 10.405519 8.932882 8.939957 8.923900 9.256555 20 C 7.401371 5.332701 5.288854 4.937122 5.476650 21 C 8.389599 6.364596 6.525115 6.143606 6.766523 22 C 9.275369 7.444725 7.595370 7.343217 7.880838 23 C 9.276416 7.635803 7.630924 7.538007 7.919843 24 C 8.393933 6.804123 6.610721 6.600951 6.860490 25 C 7.410576 5.606987 5.353567 5.237967 5.549767 26 C 3.204841 2.506216 1.524008 2.531159 3.007446 27 C 3.585777 3.567370 2.536667 3.624139 3.676925 28 C 4.216060 4.697441 3.806866 4.769542 4.686280 29 C 4.522009 5.053059 4.347782 5.121565 5.140122 30 C 4.220702 4.367318 3.843092 4.414620 4.682508 31 C 3.565553 3.090522 2.553927 3.112108 3.645292 32 H 3.131690 4.459109 5.181265 6.615916 7.564971 33 H 1.081526 2.858230 3.533792 4.812067 5.838692 34 H 4.330557 2.639193 1.931184 2.516926 3.080896 35 H 4.882058 2.764150 2.165461 1.093078 2.160175 36 H 8.138569 5.719215 5.869584 4.950120 5.679303 37 H 8.625039 6.510582 6.806980 6.303873 7.043737 38 H 10.114049 8.304097 8.555266 8.274767 8.862237 39 H 8.648669 7.269392 6.960601 7.081612 7.203301 40 H 6.857463 5.126982 4.641916 4.613478 4.772108 41 H 3.893018 3.818176 2.738816 3.875535 3.820468 42 H 5.345598 6.097971 5.430693 6.173529 6.109567 43 H 4.877133 5.043948 4.688095 5.085035 5.399727 44 H 2.739813 1.091309 2.188556 2.812826 4.236296 45 H 3.312783 1.091497 2.178737 2.764244 4.187534 46 H 5.995615 4.196729 2.768768 2.164384 1.091919 47 H 6.786048 4.711300 3.502285 2.170087 1.092080 48 H 5.787709 4.240021 2.811284 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737537 6.609163 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715907 3.024819 2.502026 3.721408 1.400894 22 C 5.973022 4.402658 3.774264 2.455102 2.421011 23 C 6.315638 5.195995 4.264347 1.438328 2.790114 24 C 5.539662 4.938893 3.764966 2.455422 2.420930 25 C 4.155422 3.758402 2.487088 3.722705 1.400266 26 C 3.861097 6.236581 5.760362 10.324591 6.780058 27 C 4.887742 7.254509 6.588927 10.604578 7.422732 28 C 6.137823 8.539376 7.938889 11.952574 8.804184 29 C 6.574855 8.973959 8.562234 12.974733 9.576885 30 C 5.853879 8.177500 7.947015 12.754524 9.093685 31 C 4.505685 6.812044 6.585291 11.493612 7.752667 32 H 6.794392 8.027901 7.129955 8.996442 7.234718 33 H 5.689544 7.596738 7.198252 11.304623 8.074381 34 H 2.498510 4.254637 3.238595 7.131610 3.837379 35 H 2.120639 4.258131 4.328280 9.804372 5.703437 36 H 3.489110 1.079825 2.209507 6.601056 2.936011 37 H 4.817914 2.735736 2.724553 4.588809 2.160536 38 H 6.862121 5.069350 4.649797 2.672808 3.405716 39 H 6.185191 5.879157 4.636419 2.673509 3.405666 40 H 3.775450 4.026350 2.685158 4.598349 2.150295 41 H 4.926458 7.183797 6.342025 9.873595 6.990620 42 H 7.640131 10.040746 9.640468 14.000260 10.650484 43 H 6.487054 8.716791 8.629859 13.627485 9.850510 44 H 3.345124 5.071553 4.942257 9.817369 6.063225 45 H 2.569442 3.921452 3.503311 8.052686 4.427186 46 H 2.756640 4.792205 4.175583 8.556130 5.070435 47 H 2.695589 4.495193 4.396652 9.427662 5.582064 48 H 3.437607 5.711953 5.399997 10.231239 6.522189 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428474 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039696 9.088891 9.052715 7.960452 6.744964 27 C 8.742979 9.662093 9.429791 8.224147 7.130920 28 C 10.124841 11.048124 10.798519 9.574732 8.501737 29 C 10.856416 11.878739 11.758060 10.592755 9.439711 30 C 10.305044 11.424550 11.465026 10.395864 9.157467 31 C 8.941641 10.082130 10.177900 9.157439 7.889938 32 H 8.031666 8.485581 8.196380 7.411201 6.896096 33 H 9.086051 10.059232 10.122975 9.227829 8.162481 34 H 5.161033 6.046577 5.877834 4.761866 3.580770 35 H 6.797580 8.069325 8.395015 7.546214 6.170061 36 H 2.925184 4.245389 5.260724 5.278618 4.282390 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875633 39 H 3.875114 3.408974 2.155312 1.084138 2.150646 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332243 9.136729 8.770684 7.509942 6.517902 42 H 11.935838 12.948633 12.801988 11.617397 10.484470 43 H 11.011481 12.183021 12.309366 11.289503 10.019141 44 H 7.008723 8.169531 8.490038 7.733601 6.498954 45 H 5.361579 6.453541 6.740604 6.028609 4.845829 46 H 6.427416 7.413041 7.282411 6.126827 4.895343 47 H 6.781929 7.935300 8.076652 7.110682 5.798463 48 H 7.826847 8.927765 8.917580 7.806774 6.524798 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540762 5.471667 6.257560 7.030352 7.084584 33 H 3.038482 3.522517 3.890526 3.874899 3.430503 34 H 3.200153 3.616440 5.002471 5.883955 5.639437 35 H 2.741853 4.021309 4.968898 5.020345 4.064573 36 H 7.287542 8.328404 9.606745 10.007805 9.164813 37 H 8.326326 9.168249 10.531910 11.147202 10.472157 38 H 10.062373 10.680521 12.066672 12.865772 12.364964 39 H 8.198394 8.280124 9.582942 10.695541 10.638771 40 H 5.936258 6.206532 7.557961 8.548044 8.358908 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166665 1.083613 44 H 2.743355 3.986071 4.912563 4.963865 4.030672 45 H 3.457080 4.471202 5.688122 6.112648 5.416165 46 H 3.348599 3.696525 4.803846 5.520234 5.293100 47 H 4.008415 4.732349 5.658980 5.992658 5.437893 48 H 2.668314 3.178568 3.940604 4.284064 3.914601 31 32 33 34 35 31 C 0.000000 32 H 6.387111 0.000000 33 H 2.975616 4.164453 0.000000 34 H 4.435081 4.943908 4.908537 0.000000 35 H 2.795156 7.125468 4.727478 3.521261 0.000000 36 H 7.803591 8.848395 8.522547 5.294939 5.201030 37 H 9.090475 8.495950 9.251872 5.689606 6.804105 38 H 11.009094 9.252747 10.899743 7.070257 8.938494 39 H 9.472675 7.447935 9.512760 5.041726 8.089527 40 H 7.147456 6.504849 7.574915 2.790681 5.628686 41 H 3.371744 5.127950 4.106731 3.184373 4.515703 42 H 3.388299 7.790166 4.636824 6.936790 6.027322 43 H 2.134360 7.878988 3.949433 6.557289 4.532512 44 H 2.796471 5.164341 2.700427 3.627728 2.583757 45 H 4.097984 4.600118 3.801253 2.521769 3.093847 46 H 4.290358 7.312741 6.170763 2.632701 3.062786 47 H 4.443582 8.541667 6.760771 3.904558 2.515626 48 H 3.114259 7.776418 5.645518 3.731960 2.484140 36 37 38 39 40 36 H 0.000000 37 H 2.306180 0.000000 38 H 4.709969 2.464869 0.000000 39 H 6.292948 4.959580 4.301173 0.000000 40 H 4.751898 4.297531 4.959421 2.479880 0.000000 41 H 8.260562 8.870286 10.178166 7.461144 5.545985 42 H 11.070018 12.230303 13.939947 11.681329 9.573524 43 H 9.652065 11.092724 13.090100 11.586794 9.265035 44 H 5.958048 7.007005 8.971811 8.262592 6.071579 45 H 4.827691 5.469937 7.274741 6.601255 4.537756 46 H 5.805247 6.863068 8.440582 6.354936 4.010045 47 H 5.388760 6.970706 8.869166 7.527267 5.132136 48 H 6.710787 8.106392 9.919714 8.072584 5.681660 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479964 5.961035 4.502695 0.000000 45 H 4.552118 7.167961 6.064813 1.778415 0.000000 46 H 3.525010 6.483669 6.129868 4.755635 4.375153 47 H 4.897467 6.913622 6.022617 4.918733 4.847410 48 H 3.518082 5.187041 4.626096 4.443802 4.750877 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361367 0.0722604 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9198304449 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000027 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 53. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2430 585. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 53. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3611 725. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000047 -0.000003309 -0.000001504 2 9 -0.000001058 -0.000001424 -0.000000330 3 9 0.000001357 0.000003449 0.000001134 4 8 0.000000526 0.000001067 0.000000255 5 7 -0.000002271 0.000000838 0.000001026 6 7 -0.000002357 0.000001617 0.000001549 7 7 -0.000003294 0.000002443 0.000002107 8 7 0.000000588 -0.000001146 -0.000000720 9 7 0.000001195 0.000001189 0.000000131 10 6 -0.000002940 0.000002565 0.000002079 11 6 -0.000002788 0.000001433 0.000001471 12 6 -0.000001632 -0.000000267 0.000000367 13 6 -0.000000035 -0.000000044 -0.000000003 14 6 0.000000640 -0.000001217 -0.000000738 15 6 0.000002142 -0.000000947 -0.000001135 16 6 0.000000505 -0.000001736 -0.000000975 17 6 0.000000186 -0.000003032 -0.000001427 18 6 0.000000409 -0.000001804 -0.000000783 19 6 0.000001314 0.000000598 0.000000196 20 6 0.000000608 -0.000001129 -0.000000741 21 6 0.000000083 -0.000001746 -0.000000870 22 6 0.000000033 -0.000001050 -0.000000544 23 6 0.000000828 0.000000117 -0.000000317 24 6 0.000001442 0.000000701 -0.000000323 25 6 0.000001180 0.000000152 -0.000000336 26 6 0.000000120 0.000000506 0.000000193 27 6 0.000000632 0.000001814 0.000000631 28 6 0.000000774 0.000002218 0.000000772 29 6 0.000000288 0.000001473 0.000000580 30 6 -0.000000379 0.000000240 0.000000206 31 6 -0.000000370 -0.000000245 0.000000061 32 1 -0.000003200 0.000003313 0.000002502 33 1 -0.000002828 0.000000965 0.000001347 34 1 0.000000551 0.000000636 0.000000125 35 1 0.000000202 -0.000001928 -0.000000916 36 1 -0.000000090 -0.000003797 -0.000001705 37 1 -0.000000461 -0.000002705 -0.000001059 38 1 -0.000000159 -0.000001638 -0.000000656 39 1 0.000001989 0.000001632 0.000000144 40 1 0.000001688 0.000000563 -0.000000238 41 1 0.000001082 0.000002405 0.000000735 42 1 0.000000344 0.000001882 0.000000729 43 1 -0.000000767 -0.000000396 0.000000046 44 1 -0.000002060 -0.000001014 0.000000224 45 1 -0.000001680 -0.000000680 0.000000216 46 1 0.000002632 -0.000000162 -0.000000888 47 1 0.000002670 -0.000001789 -0.000001637 48 1 0.000002311 -0.000000612 -0.000000984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003797 RMS 0.000001441 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 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= -4.23D-11 DEPred=-2.80D-11 R= 1.51D+00 Trust test= 1.51D+00 RLast= 7.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00204 0.00307 0.00342 0.00554 0.00700 Eigenvalues --- 0.00862 0.01022 0.01317 0.01495 0.01648 Eigenvalues --- 0.01750 0.01832 0.01930 0.02101 0.02112 Eigenvalues --- 0.02153 0.02162 0.02195 0.02200 0.02205 Eigenvalues --- 0.02212 0.02220 0.02227 0.02234 0.02243 Eigenvalues --- 0.02268 0.02276 0.02287 0.02338 0.02474 Eigenvalues --- 0.02491 0.02807 0.03203 0.03739 0.04586 Eigenvalues --- 0.04886 0.05168 0.05396 0.05508 0.05599 Eigenvalues --- 0.05668 0.06044 0.06678 0.06824 0.07035 Eigenvalues --- 0.07976 0.08247 0.08717 0.09532 0.12767 Eigenvalues --- 0.15027 0.15688 0.15949 0.15984 0.15987 Eigenvalues --- 0.16002 0.16005 0.16005 0.16012 0.16014 Eigenvalues --- 0.16048 0.16089 0.16276 0.17225 0.17754 Eigenvalues --- 0.18969 0.20197 0.21973 0.22034 0.22218 Eigenvalues --- 0.22971 0.22995 0.23458 0.23813 0.24209 Eigenvalues --- 0.24499 0.24660 0.24961 0.24975 0.25001 Eigenvalues --- 0.25176 0.25733 0.25913 0.26423 0.28041 Eigenvalues --- 0.29380 0.29564 0.30240 0.31245 0.31700 Eigenvalues --- 0.33340 0.34317 0.34531 0.34644 0.34686 Eigenvalues --- 0.34770 0.35022 0.35045 0.35456 0.35492 Eigenvalues --- 0.35517 0.35549 0.35571 0.35601 0.35704 Eigenvalues --- 0.35759 0.35879 0.36119 0.36500 0.38192 Eigenvalues --- 0.38528 0.39954 0.40565 0.42587 0.42705 Eigenvalues --- 0.43315 0.44137 0.45838 0.46290 0.46714 Eigenvalues --- 0.46977 0.47136 0.47388 0.47807 0.47862 Eigenvalues --- 0.48120 0.49497 0.50525 0.52619 0.52842 Eigenvalues --- 0.53515 0.54115 0.54491 0.56867 0.60117 Eigenvalues --- 0.65158 0.68757 1.31058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-1.12202553D-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= 2.04242975D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004478 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 -0.00000 0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 0.00000 0.00000 0.00000 0.00000 3.24509 R3 2.55847 0.00000 0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 -0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 -0.00000 0.00000 0.00000 0.00000 2.65472 R6 1.84069 0.00000 0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 0.00000 0.00000 0.00000 0.00000 2.54744 R8 2.54279 -0.00000 0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 -0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 0.00000 0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R12 2.49454 -0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 -0.00000 0.00000 0.00000 0.00000 2.45928 R14 2.61010 0.00000 0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 -0.00000 0.00000 -0.00000 -0.00000 2.18792 R16 2.04213 -0.00000 0.00000 0.00000 0.00000 2.04213 R17 2.04379 -0.00000 0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 0.00000 0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 -0.00000 0.00000 0.00000 0.00000 2.06227 R20 2.06263 -0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.94809 0.00000 0.00000 0.00000 0.00000 2.94809 R22 2.87996 -0.00000 0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 0.00000 0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 -0.00000 0.00000 -0.00000 -0.00000 2.84705 R25 2.06562 -0.00000 0.00000 -0.00000 -0.00000 2.06562 R26 2.06343 0.00000 0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 -0.00000 0.00000 0.00000 0.00000 2.06373 R28 2.06416 -0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58320 -0.00000 0.00000 0.00000 0.00000 2.58320 R30 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 -0.00000 0.00000 -0.00000 -0.00000 2.78605 R32 2.71805 0.00000 0.00000 0.00000 0.00000 2.71805 R33 2.64731 -0.00000 0.00000 -0.00000 -0.00000 2.64731 R34 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R35 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R37 2.64540 0.00000 0.00000 0.00000 0.00000 2.64540 R38 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R39 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R40 2.62105 0.00000 0.00000 -0.00000 -0.00000 2.62105 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63477 -0.00000 0.00000 0.00000 0.00000 2.63477 R44 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R45 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R46 2.04525 -0.00000 0.00000 -0.00000 -0.00000 2.04525 R47 2.61831 0.00000 0.00000 0.00000 0.00000 2.61831 R48 2.62919 0.00000 0.00000 -0.00000 -0.00000 2.62919 R49 2.04712 0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61669 0.00000 0.00000 0.00000 0.00000 2.61670 R51 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 A1 1.56221 0.00000 0.00000 -0.00000 -0.00000 1.56221 A2 1.87019 -0.00000 0.00000 0.00000 0.00000 1.87020 A3 1.91396 0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11010 0.00000 0.00000 -0.00000 -0.00000 2.11009 A5 2.25696 -0.00000 0.00000 0.00000 0.00000 2.25696 A6 1.79034 -0.00000 0.00000 -0.00000 -0.00000 1.79034 A7 1.78701 0.00000 0.00000 -0.00000 -0.00000 1.78701 A8 1.95473 0.00000 0.00000 -0.00000 -0.00000 1.95473 A9 2.00678 -0.00000 0.00000 0.00000 0.00000 2.00678 A10 2.12408 -0.00000 0.00000 0.00000 0.00000 2.12408 A11 2.15231 0.00000 0.00000 -0.00000 -0.00000 2.15231 A12 1.92665 -0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.14307 -0.00000 0.00000 0.00000 0.00000 2.14307 A14 2.21343 0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94488 0.00000 0.00000 -0.00000 -0.00000 1.94488 A16 1.90357 -0.00000 0.00000 0.00000 0.00000 1.90357 A17 1.85871 -0.00000 0.00000 -0.00000 -0.00000 1.85871 A18 1.93203 -0.00000 0.00000 0.00000 0.00000 1.93203 A19 1.91832 0.00000 0.00000 0.00000 0.00000 1.91832 A20 1.90455 0.00000 0.00000 -0.00000 -0.00000 1.90455 A21 1.91323 0.00000 0.00000 -0.00000 -0.00000 1.91323 A22 1.93146 0.00000 0.00000 -0.00000 -0.00000 1.93146 A23 1.86668 -0.00000 0.00000 0.00000 0.00000 1.86668 A24 1.92012 -0.00000 0.00000 0.00000 0.00000 1.92012 A25 1.90626 0.00000 0.00000 0.00000 0.00000 1.90626 A26 1.92525 0.00000 0.00000 0.00000 0.00000 1.92525 A27 1.93770 0.00000 0.00000 -0.00000 -0.00000 1.93770 A28 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92766 A29 1.88702 -0.00000 0.00000 0.00000 0.00000 1.88702 A30 1.91087 -0.00000 0.00000 0.00000 0.00000 1.91087 A31 1.91011 -0.00000 0.00000 0.00000 0.00000 1.91011 A32 1.88964 0.00000 0.00000 0.00000 0.00000 1.88964 A33 1.91705 -0.00000 0.00000 0.00000 0.00000 1.91705 A34 1.92474 0.00000 0.00000 -0.00000 -0.00000 1.92474 A35 1.92856 0.00000 0.00000 -0.00000 -0.00000 1.92856 A36 1.90015 -0.00000 0.00000 -0.00000 -0.00000 1.90015 A37 1.89871 0.00000 0.00000 -0.00000 -0.00000 1.89871 A38 1.89408 -0.00000 0.00000 0.00000 0.00000 1.89408 A39 1.98777 -0.00000 0.00000 0.00000 0.00000 1.98777 A40 2.13580 0.00000 0.00000 0.00000 0.00000 2.13581 A41 2.15943 -0.00000 0.00000 -0.00000 -0.00000 2.15943 A42 1.92602 0.00000 0.00000 -0.00000 -0.00000 1.92602 A43 2.11004 -0.00000 0.00000 0.00000 0.00000 2.11004 A44 2.24687 0.00000 0.00000 -0.00000 -0.00000 2.24687 A45 1.99397 -0.00000 0.00000 0.00000 0.00000 1.99397 A46 2.08477 -0.00000 0.00000 -0.00000 -0.00000 2.08477 A47 2.20435 0.00000 0.00000 0.00000 0.00000 2.20435 A48 2.11087 0.00000 0.00000 0.00000 0.00000 2.11088 A49 2.09071 -0.00000 0.00000 -0.00000 -0.00000 2.09071 A50 2.08159 0.00000 0.00000 0.00000 0.00000 2.08160 A51 2.10532 0.00000 0.00000 -0.00000 -0.00000 2.10532 A52 2.09789 0.00000 0.00000 0.00000 0.00000 2.09789 A53 2.07982 -0.00000 0.00000 0.00000 0.00000 2.07982 A54 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A55 2.10323 0.00000 0.00000 0.00000 0.00000 2.10323 A56 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A57 2.09026 0.00000 0.00000 0.00000 0.00000 2.09026 A58 2.09188 -0.00000 0.00000 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2.12366 -0.00000 0.00000 -0.00000 -0.00000 2.12366 A78 2.07872 -0.00000 0.00000 -0.00000 -0.00000 2.07872 A79 2.12408 0.00000 0.00000 -0.00000 -0.00000 2.12408 A80 2.08038 0.00000 0.00000 0.00000 0.00000 2.08038 A81 2.07886 0.00000 0.00000 -0.00000 -0.00000 2.07886 A82 2.05521 -0.00000 0.00000 0.00000 0.00000 2.05521 A83 2.14905 0.00000 0.00000 -0.00000 -0.00000 2.14905 A84 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A85 3.14239 0.00000 0.00000 -0.00000 -0.00000 3.14239 D1 -0.00043 0.00000 0.00000 -0.00000 -0.00000 -0.00043 D2 3.12118 0.00000 0.00000 0.00001 0.00001 3.12119 D3 0.00725 -0.00000 0.00000 -0.00000 -0.00000 0.00725 D4 -3.11190 0.00000 0.00000 0.00000 0.00000 -3.11190 D5 1.22209 -0.00000 0.00000 0.00002 0.00002 1.22211 D6 -0.89882 0.00000 0.00000 0.00002 0.00002 -0.89881 D7 -2.99642 -0.00000 0.00000 0.00002 0.00002 -2.99640 D8 0.00661 0.00000 0.00000 0.00000 0.00000 0.00661 D9 3.08373 0.00000 0.00000 -0.00000 -0.00000 3.08372 D10 -0.00806 0.00000 0.00000 -0.00000 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0.00000 0.00000 -3.14066 D120 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D121 3.13044 0.00000 0.00000 -0.00000 -0.00000 3.13044 D122 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D123 -0.01003 0.00000 0.00000 -0.00000 -0.00000 -0.01003 D124 -3.13907 -0.00000 0.00000 -0.00000 -0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000220 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-3.749159D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963019 7.943750 6.660975 2 9 0 -2.017646 10.800338 2.891101 3 9 0 2.343956 9.541046 -0.062658 4 8 0 1.107481 8.410709 4.434465 5 7 0 1.136114 11.165417 5.059622 6 7 0 2.178807 10.894658 5.870000 7 7 0 2.712374 12.542425 4.419257 8 7 0 -0.481835 7.355685 6.489845 9 7 0 3.710768 4.229899 12.044708 10 6 0 3.096882 11.744589 5.450740 11 6 0 1.473310 12.143714 4.199484 12 6 0 -0.086422 10.391001 5.135915 13 6 0 -0.045353 9.171883 4.179312 14 6 0 -1.329309 8.305109 4.363569 15 6 0 -1.300489 7.076299 3.444809 16 6 0 -1.461603 7.858361 5.796307 17 6 0 -2.194815 7.254362 8.033372 18 6 0 -0.875545 7.013333 7.768717 19 6 0 2.937339 4.702882 11.324573 20 6 0 0.107876 6.426481 8.697204 21 6 0 -0.142370 6.376807 10.074671 22 6 0 0.779902 5.809652 10.939791 23 6 0 1.975689 5.289777 10.430383 24 6 0 2.242042 5.342033 9.058045 25 6 0 1.310264 5.908265 8.200759 26 6 0 0.057532 9.665801 2.741238 27 6 0 1.171749 9.358342 1.961526 28 6 0 1.260285 9.850201 0.668270 29 6 0 0.278761 10.647951 0.102625 30 6 0 -0.837674 10.960936 0.871615 31 6 0 -0.925926 10.468027 2.162596 32 1 0 4.074824 11.795261 5.907755 33 1 0 0.791927 12.527171 3.452239 34 1 0 0.984181 7.984393 5.301544 35 1 0 -2.195662 8.924050 4.116255 36 1 0 -2.751460 7.049002 8.935589 37 1 0 -1.056034 6.799283 10.478846 38 1 0 0.585272 5.774267 12.005620 39 1 0 3.171085 4.938308 8.671728 40 1 0 1.505825 5.946525 7.135428 41 1 0 1.964116 8.743501 2.368335 42 1 0 0.391098 11.011713 -0.911558 43 1 0 -1.638662 11.580945 0.486615 44 1 0 -0.933349 11.037693 4.900418 45 1 0 -0.173338 10.050018 6.169135 46 1 0 -0.411161 6.478182 3.653709 47 1 0 -2.187096 6.460141 3.608873 48 1 0 -1.280051 7.382822 2.396594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823461 0.000000 3 F 8.713356 5.416094 0.000000 4 O 4.663086 4.225957 4.799025 0.000000 5 N 5.454023 3.844733 5.507741 2.824899 0.000000 6 N 5.980960 5.147130 6.087361 3.062434 1.348047 7 N 7.640890 5.267183 5.406622 4.432492 2.188793 8 N 2.555656 5.212994 7.462988 2.804209 4.379195 9 N 9.344341 12.640170 13.291529 9.064882 10.174560 10 C 7.254892 5.796702 5.984986 4.013140 2.081592 11 C 6.586324 3.962739 5.069295 3.758240 1.345587 12 C 4.073040 2.989377 5.801234 2.416400 1.449184 13 C 4.022404 2.863790 4.882560 1.404818 2.478909 14 C 2.842124 2.977941 5.883187 2.440107 3.839813 15 C 3.722929 3.832672 5.626658 2.925473 5.026484 16 C 1.734702 4.171886 7.186179 2.959712 4.269362 17 C 1.717227 6.248863 9.559031 5.019406 5.935876 18 C 2.539747 6.279883 8.836569 4.123383 5.350305 19 C 8.189420 11.526243 12.386644 8.035543 9.179236 20 C 3.984812 7.573592 9.562204 4.807008 6.061913 21 C 4.697307 8.642219 10.906863 6.124607 7.050958 22 C 6.072241 9.874950 11.722775 7.013707 7.961626 23 C 6.755950 10.156465 11.327525 6.815060 8.004568 24 C 6.293452 9.271960 10.041380 5.664053 7.149983 25 C 4.977458 7.949832 9.085685 4.526403 6.126558 26 C 5.239612 2.369810 3.620101 2.354711 2.964303 27 C 6.417336 3.621561 2.346225 2.649068 3.586780 28 C 7.575181 4.072907 1.343196 4.034813 4.585759 29 C 7.799602 3.615564 2.348954 4.945388 5.057138 30 C 6.865653 2.344451 3.607177 4.793870 4.634335 31 C 5.545912 1.353885 4.062410 3.678136 3.623689 32 H 8.058084 6.870827 6.612354 4.736127 3.122827 33 H 6.738201 3.345224 4.866235 4.243772 2.134601 34 H 4.174937 4.769775 5.748636 0.974051 3.193826 35 H 2.832918 2.247921 6.200978 3.357906 4.124852 36 H 2.453406 7.151702 10.636822 6.083239 6.861576 37 H 4.418432 8.631744 11.410543 6.619066 7.296343 38 H 6.772168 10.728980 12.764204 8.034048 8.809926 39 H 7.120607 9.731494 9.907514 5.854096 7.480996 40 H 4.917782 7.347697 8.089220 3.677782 5.628720 41 H 6.583542 4.512016 2.586519 2.261297 3.714067 42 H 8.832087 4.506323 2.587884 5.988187 6.019441 43 H 7.287375 2.556273 4.508229 5.759966 5.365113 44 H 4.097756 2.295515 6.132927 3.359038 2.079504 45 H 3.529957 3.835356 6.740257 2.708673 2.046899 46 H 4.207555 4.673692 5.548260 2.578859 5.132331 47 H 3.481160 4.402411 6.595646 3.916702 5.940372 48 H 4.618654 3.531006 4.882548 3.302996 5.218965 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470744 6.433706 0.000000 9 N 9.213736 11.324416 7.629218 0.000000 10 C 1.319479 1.359539 5.757555 10.016378 0.000000 11 C 2.201929 1.320056 5.656286 11.365836 2.088284 12 C 2.433888 3.602150 3.347031 10.005460 3.473433 13 C 3.282266 4.361558 2.971136 10.019785 4.255466 14 C 4.613239 5.856035 2.478038 10.050354 5.709915 15 C 5.706743 6.850632 3.165517 10.352437 6.719641 16 C 4.741004 6.423302 1.301393 8.886038 6.000164 17 C 6.087734 8.068825 2.308039 7.753328 7.405011 18 C 5.291397 7.393437 1.381204 6.860457 6.598332 19 C 8.286485 10.449519 6.488660 1.157800 9.171314 20 C 5.678595 7.904999 2.466498 5.386240 6.910569 21 C 6.593792 8.840142 3.731543 4.830832 7.790159 22 C 7.315532 9.569852 4.876907 3.508053 8.409611 23 C 7.228627 9.448665 5.082838 2.596128 8.229127 24 C 6.403068 8.578183 4.250877 3.509152 7.398387 25 C 5.572335 7.763875 2.869473 4.832729 6.694572 26 C 3.974802 4.258979 4.436170 11.377597 4.571697 27 C 4.318634 4.307244 5.220215 11.593882 4.644882 28 C 5.384475 4.840096 6.568739 12.923467 5.462034 29 C 6.077306 5.305169 7.225932 13.985114 6.143839 30 C 5.838442 5.262101 6.684981 13.814239 6.087958 31 C 4.854505 4.757401 5.348735 12.572561 5.350186 32 H 2.099379 2.151779 6.388412 9.748304 1.080648 33 H 3.230187 2.150226 6.131377 12.296133 3.149486 34 H 3.196860 4.953861 1.989104 8.185398 4.315651 35 H 5.108317 6.105184 3.321280 10.944466 6.143885 36 H 6.963795 8.968190 3.350659 7.705476 8.270176 37 H 6.962597 9.159869 4.068343 5.637026 8.184413 38 H 8.148840 10.386791 5.836384 3.486449 9.215171 39 H 6.656756 8.724479 4.893685 3.488566 7.530321 40 H 5.151527 7.234587 2.520576 5.648859 6.243972 41 H 4.115243 4.381552 4.989545 10.819223 4.448698 42 H 7.014209 6.012402 8.301164 14.995934 6.952497 43 H 6.635126 5.943200 7.431678 14.705230 6.862557 44 H 3.262830 3.973289 4.035755 10.906638 4.128597 45 H 2.517039 4.195414 2.730834 9.136872 3.752599 46 H 5.578991 6.864224 2.969625 9.615297 6.578049 47 H 6.621083 7.852115 3.465532 10.531955 7.696641 48 H 6.030028 6.830236 4.170443 11.310849 6.892777 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337443 1.550169 0.000000 14 C 4.755679 2.547986 1.560060 0.000000 15 C 5.825993 3.914211 2.550751 1.534576 0.000000 16 C 5.433950 2.956603 2.519082 1.506594 2.483369 17 C 7.215234 4.762256 4.811533 3.914158 4.678294 18 C 6.676628 4.354653 4.269939 3.670098 4.345195 19 C 10.405588 8.932934 8.939976 8.923895 9.256510 20 C 7.401395 5.332724 5.288862 4.937119 5.476624 21 C 8.389604 6.364604 6.525114 6.143603 6.766505 22 C 9.275393 7.444747 7.595375 7.343214 7.880811 23 C 9.276473 7.635849 7.630940 7.538003 7.919801 24 C 8.394012 6.804184 6.610746 6.600946 6.860439 25 C 7.410642 5.607042 5.353591 5.237962 5.549720 26 C 3.204834 2.506215 1.524007 2.531159 3.007450 27 C 3.585762 3.567369 2.536667 3.624141 3.676930 28 C 4.216047 4.697439 3.806866 4.769543 4.686286 29 C 4.522003 5.053057 4.347782 5.121566 5.140129 30 C 4.220702 4.367318 3.843091 4.414619 4.682514 31 C 3.565554 3.090522 2.553926 3.112107 3.645296 32 H 3.131690 4.459109 5.181263 6.615915 7.564965 33 H 1.081526 2.858231 3.533785 4.812065 5.838687 34 H 4.330559 2.639202 1.931186 2.516922 3.080880 35 H 4.882062 2.764154 2.165462 1.093078 2.160175 36 H 8.138518 5.719170 5.869566 4.950120 5.679324 37 H 8.625017 6.510568 6.806969 6.303873 7.043733 38 H 10.114061 8.304110 8.555266 8.274765 8.862216 39 H 8.648774 7.269469 6.960634 7.081606 7.203240 40 H 6.857549 5.127052 4.641951 4.613470 4.772049 41 H 3.892999 3.818175 2.738817 3.875538 3.820472 42 H 5.345592 6.097970 5.430693 6.173529 6.109574 43 H 4.877138 5.043948 4.688094 5.085034 5.399732 44 H 2.739817 1.091309 2.188556 2.812828 4.236299 45 H 3.312784 1.091497 2.178737 2.764244 4.187532 46 H 5.995611 4.196729 2.768772 2.164384 1.091919 47 H 6.786044 4.711300 3.502285 2.170086 1.092080 48 H 5.787703 4.240020 2.811281 2.173023 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737536 6.609164 5.702665 0.000000 20 C 3.595657 2.535438 1.474314 4.228442 0.000000 21 C 4.715907 3.024819 2.502026 3.721409 1.400894 22 C 5.973022 4.402658 3.774264 2.455102 2.421011 23 C 6.315637 5.195995 4.264347 1.438329 2.790114 24 C 5.539660 4.938893 3.764966 2.455422 2.420930 25 C 4.155420 3.758401 2.487087 3.722705 1.400266 26 C 3.861095 6.236569 5.760361 10.324606 6.780064 27 C 4.887743 7.254502 6.588926 10.604587 7.422735 28 C 6.137823 8.539370 7.938888 11.952582 8.804186 29 C 6.574853 8.973950 8.562233 12.974744 9.576889 30 C 5.853875 8.177487 7.947013 12.754540 9.093690 31 C 4.505680 6.812028 6.585289 11.493630 7.752673 32 H 6.794382 8.027850 7.129949 8.996534 7.234743 33 H 5.689537 7.596705 7.198254 11.304687 8.074404 34 H 2.498507 4.254626 3.238592 7.131620 3.837383 35 H 2.120639 4.258130 4.328282 9.804377 5.703441 36 H 3.489110 1.079825 2.209507 6.601057 2.936011 37 H 4.817915 2.735738 2.724554 4.588810 2.160536 38 H 6.862122 5.069351 4.649798 2.672809 3.405716 39 H 6.185189 5.879157 4.636419 2.673509 3.405666 40 H 3.775446 4.026348 2.685156 4.598349 2.150295 41 H 4.926461 7.183794 6.342025 9.873599 6.990622 42 H 7.640130 10.040738 9.640467 14.000271 10.650487 43 H 6.487049 8.716775 8.629857 13.627504 9.850516 44 H 3.345118 5.071518 4.942262 9.817424 6.063250 45 H 2.569433 3.921408 3.503315 8.052746 4.427216 46 H 2.756637 4.792215 4.175563 8.556068 5.070396 47 H 2.695594 4.495224 4.396645 9.427609 5.582037 48 H 3.437608 5.711967 5.399986 10.231191 6.522164 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428475 1.398923 0.000000 25 C 2.416863 2.791650 2.407601 1.387000 0.000000 26 C 8.039694 9.088893 9.052727 7.960472 6.744982 27 C 8.742973 9.662091 9.429798 8.224163 7.130936 28 C 10.124835 11.048121 10.798525 9.574746 8.501750 29 C 10.856414 11.878740 11.758069 10.592771 9.439724 30 C 10.305044 11.424555 11.465039 10.395883 9.157483 31 C 8.941642 10.082136 10.177915 9.157459 7.889955 32 H 8.031659 8.485601 8.196454 7.411314 6.896186 33 H 9.086060 10.059257 10.123027 9.227899 8.162539 34 H 5.161026 6.046574 5.877842 4.761888 3.580793 35 H 6.797586 8.069332 8.395019 7.546215 6.170061 36 H 2.925184 4.245390 5.260725 5.278618 4.282390 37 H 1.084723 2.136002 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875115 3.408974 2.155312 1.084138 2.150647 40 H 3.397181 3.875420 3.392466 2.145666 1.083807 41 H 8.332235 9.136723 8.770688 7.509957 6.517918 42 H 11.935835 12.948633 12.801997 11.617412 10.484482 43 H 11.011483 12.183028 12.309381 11.289522 10.019156 44 H 7.008737 8.169558 8.490086 7.733661 6.499006 45 H 5.361590 6.453568 6.740657 6.028681 4.845895 46 H 6.427385 7.412999 7.282354 6.126758 4.895281 47 H 6.781916 7.935274 8.076604 7.110619 5.798406 48 H 7.826829 8.927738 8.917537 7.806721 6.524752 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540764 5.471667 6.257563 7.030359 7.084592 33 H 3.038470 3.522495 3.890503 3.874884 3.430498 34 H 3.200154 3.616441 5.002471 5.883955 5.639437 35 H 2.741852 4.021309 4.968896 5.020342 4.064570 36 H 7.287528 8.328396 9.606737 10.007793 9.164796 37 H 8.326316 9.168235 10.531897 11.147192 10.472150 38 H 10.062371 10.680514 12.066665 12.865770 12.364966 39 H 8.198422 8.280149 9.582964 10.695564 10.638796 40 H 5.936284 6.206558 7.557983 8.548064 8.358927 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166665 1.083613 44 H 2.743354 3.986068 4.912560 4.963862 4.030670 45 H 3.457080 4.471202 5.688121 6.112647 5.416164 46 H 3.348610 3.696540 4.803863 5.520250 5.293113 47 H 4.008416 4.732352 5.658983 5.992660 5.437893 48 H 2.668314 3.178567 3.940606 4.284070 3.914609 31 32 33 34 35 31 C 0.000000 32 H 6.387117 0.000000 33 H 2.975613 4.164453 0.000000 34 H 4.435081 4.943914 4.908537 0.000000 35 H 2.795153 7.125470 4.727483 3.521260 0.000000 36 H 7.803572 8.848328 8.522503 5.294927 5.201028 37 H 9.090469 8.495903 9.251858 5.689588 6.804113 38 H 11.009097 9.252745 10.899759 7.070248 8.938502 39 H 9.472702 7.448094 9.512850 5.041757 8.089527 40 H 7.147478 6.504971 7.574988 2.790725 5.628683 41 H 3.371744 5.127945 4.106706 3.184374 4.515703 42 H 3.388299 7.790174 4.636810 6.936790 6.027319 43 H 2.134360 7.878998 3.949434 6.557289 4.532508 44 H 2.796470 5.164342 2.700434 3.627736 2.583764 45 H 4.097984 4.600117 3.801256 2.521780 3.093852 46 H 4.290368 7.312736 6.170760 2.632681 3.062786 47 H 4.443581 8.541663 6.760767 3.904546 2.515622 48 H 3.114265 7.776411 5.645512 3.731940 2.484142 36 37 38 39 40 36 H 0.000000 37 H 2.306181 0.000000 38 H 4.709970 2.464870 0.000000 39 H 6.292948 4.959580 4.301173 0.000000 40 H 4.751896 4.297530 4.959422 2.479881 0.000000 41 H 8.260558 8.870270 10.178154 7.461169 5.546015 42 H 11.070007 12.230293 13.939944 11.681351 9.573543 43 H 9.652046 11.092720 13.090106 11.586819 9.265052 44 H 5.958002 7.006999 8.971831 8.262666 6.071641 45 H 4.827637 5.469922 7.274758 6.601343 4.537837 46 H 5.805264 6.863050 8.440544 6.354857 4.009970 47 H 5.388800 6.970713 8.869149 7.527189 5.132061 48 H 6.710808 8.106387 9.919691 8.072520 5.681602 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957012 2.529592 0.000000 44 H 4.479962 5.961032 4.502693 0.000000 45 H 4.552118 7.167960 6.064812 1.778415 0.000000 46 H 3.525024 6.483686 6.129880 4.755639 4.375150 47 H 4.897471 6.913624 6.022617 4.918735 4.847409 48 H 3.518077 5.187047 4.626106 4.443807 4.750875 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361374 0.0722599 0.0650453 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9198251929 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000047 0.000023 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3088. Iteration 1 A*A^-1 deviation from orthogonality is 3.91D-15 for 1106 588. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3088. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 2411 2068. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 -0.000000194 -0.000003405 -0.000001471 2 9 -0.000001094 -0.000001343 -0.000000305 3 9 0.000001171 0.000003466 0.000001257 4 8 0.000000430 0.000001235 0.000000036 5 7 -0.000002034 0.000000396 0.000001217 6 7 -0.000002530 0.000001567 0.000001300 7 7 -0.000003260 0.000002319 0.000002044 8 7 0.000000522 -0.000000792 -0.000000525 9 7 0.000001180 0.000001224 0.000000254 10 6 -0.000003027 0.000002708 0.000002106 11 6 -0.000002801 0.000001774 0.000001668 12 6 -0.000001523 0.000000113 0.000000428 13 6 0.000000049 -0.000000557 0.000000120 14 6 0.000000732 -0.000000967 -0.000000739 15 6 0.000002002 -0.000000972 -0.000001147 16 6 0.000000862 -0.000002068 -0.000000951 17 6 0.000000183 -0.000003221 -0.000001430 18 6 0.000000421 -0.000001753 -0.000000988 19 6 0.000001014 0.000000801 -0.000000305 20 6 0.000000565 -0.000001091 -0.000000794 21 6 0.000000099 -0.000001857 -0.000000692 22 6 0.000000203 -0.000001136 -0.000000658 23 6 0.000001030 0.000000008 -0.000000207 24 6 0.000001406 0.000000719 0.000000031 25 6 0.000001304 0.000000141 -0.000000314 26 6 0.000000072 0.000000500 0.000000236 27 6 0.000000664 0.000001726 0.000000627 28 6 0.000000995 0.000002221 0.000000423 29 6 0.000000249 0.000001477 0.000000698 30 6 -0.000000341 0.000000249 0.000000271 31 6 -0.000000428 -0.000000132 -0.000000215 32 1 -0.000003193 0.000003273 0.000002479 33 1 -0.000002895 0.000000989 0.000001298 34 1 0.000000450 0.000000607 0.000000140 35 1 0.000000257 -0.000001848 -0.000000920 36 1 -0.000000149 -0.000003801 -0.000001703 37 1 -0.000000501 -0.000002735 -0.000001062 38 1 -0.000000191 -0.000001652 -0.000000692 39 1 0.000001954 0.000001711 0.000000145 40 1 0.000001713 0.000000577 -0.000000248 41 1 0.000001089 0.000002341 0.000000772 42 1 0.000000364 0.000001876 0.000000744 43 1 -0.000000724 -0.000000390 0.000000083 44 1 -0.000002102 -0.000001025 0.000000259 45 1 -0.000001679 -0.000000723 0.000000216 46 1 0.000002704 -0.000000155 -0.000000843 47 1 0.000002693 -0.000001804 -0.000001635 48 1 0.000002289 -0.000000594 -0.000001009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003801 RMS 0.000001450 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 0.000000091 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= 1.18D-10 DEPred=-3.75D-11 R=-3.15D+00 Trust test=-3.15D+00 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00204 0.00307 0.00342 0.00554 0.00700 Eigenvalues --- 0.00862 0.01022 0.01317 0.01495 0.01648 Eigenvalues --- 0.01750 0.01832 0.01930 0.02101 0.02112 Eigenvalues --- 0.02153 0.02162 0.02195 0.02200 0.02205 Eigenvalues --- 0.02212 0.02220 0.02227 0.02234 0.02243 Eigenvalues --- 0.02268 0.02276 0.02287 0.02338 0.02474 Eigenvalues --- 0.02491 0.02807 0.03203 0.03739 0.04586 Eigenvalues --- 0.04886 0.05168 0.05396 0.05508 0.05599 Eigenvalues --- 0.05668 0.06044 0.06678 0.06824 0.07035 Eigenvalues --- 0.07976 0.08247 0.08717 0.09532 0.12767 Eigenvalues --- 0.15027 0.15688 0.15949 0.15984 0.15987 Eigenvalues --- 0.16002 0.16005 0.16005 0.16012 0.16014 Eigenvalues --- 0.16048 0.16089 0.16276 0.17225 0.17754 Eigenvalues --- 0.18969 0.20197 0.21973 0.22034 0.22218 Eigenvalues --- 0.22971 0.22995 0.23458 0.23813 0.24209 Eigenvalues --- 0.24499 0.24660 0.24961 0.24975 0.25001 Eigenvalues --- 0.25176 0.25733 0.25913 0.26423 0.28041 Eigenvalues --- 0.29380 0.29564 0.30240 0.31245 0.31700 Eigenvalues --- 0.33340 0.34317 0.34531 0.34644 0.34686 Eigenvalues --- 0.34770 0.35022 0.35045 0.35456 0.35492 Eigenvalues --- 0.35517 0.35549 0.35571 0.35601 0.35704 Eigenvalues --- 0.35759 0.35879 0.36119 0.36500 0.38192 Eigenvalues --- 0.38528 0.39954 0.40565 0.42587 0.42705 Eigenvalues --- 0.43315 0.44137 0.45838 0.46290 0.46714 Eigenvalues --- 0.46977 0.47136 0.47388 0.47807 0.47862 Eigenvalues --- 0.48120 0.49497 0.50525 0.52619 0.52842 Eigenvalues --- 0.53515 0.54115 0.54491 0.56867 0.60117 Eigenvalues --- 0.65158 0.68757 1.31058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-1.57245906D-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: 0.42829 0.57171 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002302 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 0.00000 0.00000 3.27811 R2 3.24509 -0.00000 -0.00000 0.00000 0.00000 3.24509 R3 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R4 2.53827 -0.00000 -0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 -0.00000 -0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 0.00000 0.00000 0.00000 0.00000 1.84069 R7 2.54744 -0.00000 -0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 0.00000 0.00000 0.00000 0.00000 2.54279 R9 2.73856 -0.00000 -0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R11 2.56916 -0.00000 -0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 -0.00000 -0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 -0.00000 -0.00000 -0.00000 -0.00000 2.45928 R14 2.61010 0.00000 0.00000 -0.00000 0.00000 2.61010 R15 2.18792 0.00000 0.00000 -0.00000 0.00000 2.18792 R16 2.04213 -0.00000 -0.00000 -0.00000 -0.00000 2.04213 R17 2.04379 0.00000 0.00000 0.00000 0.00000 2.04379 R18 2.92940 0.00000 0.00000 0.00000 0.00000 2.92940 R19 2.06227 -0.00000 -0.00000 0.00000 -0.00000 2.06227 R20 2.06263 0.00000 -0.00000 0.00000 -0.00000 2.06263 R21 2.94809 -0.00000 -0.00000 -0.00000 -0.00000 2.94809 R22 2.87996 0.00000 0.00000 0.00000 0.00000 2.87996 R23 2.89993 0.00000 0.00000 0.00000 0.00000 2.89993 R24 2.84705 0.00000 0.00000 0.00000 0.00000 2.84705 R25 2.06562 -0.00000 0.00000 -0.00000 0.00000 2.06562 R26 2.06343 0.00000 0.00000 0.00000 0.00000 2.06343 R27 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R28 2.06416 0.00000 -0.00000 0.00000 -0.00000 2.06416 R29 2.58320 -0.00000 -0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R31 2.78605 -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 0.000023 0.000004 NO Predicted change in Energy=-3.956405D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963034 7.943706 6.660960 2 9 0 -2.017637 10.800356 2.891113 3 9 0 2.343944 9.541036 -0.062665 4 8 0 1.107475 8.410693 4.434455 5 7 0 1.136130 11.165400 5.059625 6 7 0 2.178826 10.894631 5.869994 7 7 0 2.712389 12.542411 4.419263 8 7 0 -0.481837 7.355691 6.489845 9 7 0 3.710779 4.229950 12.044724 10 6 0 3.096901 11.744564 5.450737 11 6 0 1.473323 12.143706 4.199494 12 6 0 -0.086410 10.390991 5.135920 13 6 0 -0.045354 9.171876 4.179311 14 6 0 -1.329316 8.305113 4.363568 15 6 0 -1.300512 7.076309 3.444799 16 6 0 -1.461609 7.858354 5.796303 17 6 0 -2.194828 7.254322 8.033358 18 6 0 -0.875551 7.013321 7.768711 19 6 0 2.937349 4.702922 11.324584 20 6 0 0.107874 6.426483 8.697203 21 6 0 -0.142381 6.376798 10.074667 22 6 0 0.779896 5.809655 10.939792 23 6 0 1.975695 5.289803 10.430390 24 6 0 2.242057 5.342070 9.058054 25 6 0 1.310276 5.908289 8.200764 26 6 0 0.057530 9.665800 2.741238 27 6 0 1.171742 9.358335 1.961521 28 6 0 1.260279 9.850199 0.668267 29 6 0 0.278760 10.647960 0.102629 30 6 0 -0.837670 10.960952 0.871623 31 6 0 -0.925922 10.468037 2.162603 32 1 0 4.074846 11.795228 5.907747 33 1 0 0.791935 12.527172 3.452257 34 1 0 0.984177 7.984379 5.301537 35 1 0 -2.195665 8.924063 4.116262 36 1 0 -2.751476 7.048944 8.935568 37 1 0 -1.056055 6.799256 10.478838 38 1 0 0.585259 5.774263 12.005619 39 1 0 3.171110 4.938363 8.671742 40 1 0 1.505844 5.946557 7.135434 41 1 0 1.964104 8.743485 2.368325 42 1 0 0.391098 11.011725 -0.911553 43 1 0 -1.638653 11.580970 0.486629 44 1 0 -0.933334 11.037689 4.900429 45 1 0 -0.173324 10.050004 6.169138 46 1 0 -0.411185 6.478186 3.653687 47 1 0 -2.187120 6.460154 3.608866 48 1 0 -1.280082 7.382840 2.396585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823481 0.000000 3 F 8.713359 5.416095 0.000000 4 O 4.663094 4.225958 4.799023 0.000000 5 N 5.454056 3.844730 5.507742 2.824902 0.000000 6 N 5.980996 5.147128 6.087357 3.062435 1.348047 7 N 7.640924 5.267176 5.406633 4.432502 2.188793 8 N 2.555656 5.212990 7.462986 2.804206 4.379181 9 N 9.344340 12.640158 13.291530 9.064877 10.174523 10 C 7.254928 5.796698 5.984988 4.013146 2.081592 11 C 6.586355 3.962733 5.069307 3.758249 1.345588 12 C 4.073072 2.989377 5.801235 2.416401 1.449184 13 C 4.022417 2.863791 4.882559 1.404818 2.478910 14 C 2.842123 2.977943 5.883186 2.440107 3.839812 15 C 3.722909 3.832670 5.626655 2.925475 5.026485 16 C 1.734703 4.171891 7.186179 2.959713 4.269367 17 C 1.717227 6.248875 9.559032 5.019412 5.935899 18 C 2.539747 6.279885 8.836569 4.123385 5.350305 19 C 8.189419 11.526232 12.386643 8.035538 9.179201 20 C 3.984812 7.573588 9.562203 4.807006 6.061899 21 C 4.697306 8.642216 10.906866 6.124611 7.050953 22 C 6.072240 9.874944 11.722777 7.013708 7.961612 23 C 6.755950 10.156456 11.327524 6.815056 8.004538 24 C 6.293453 9.271949 10.041375 5.664043 7.149943 25 C 4.977459 7.949824 9.085680 4.526392 6.126524 26 C 5.239622 2.369810 3.620101 2.354711 2.964303 27 C 6.417341 3.621561 2.346225 2.649067 3.586781 28 C 7.575187 4.072907 1.343195 4.034811 4.585760 29 C 7.799610 3.615565 2.348954 4.945387 5.057137 30 C 6.865666 2.344451 3.607177 4.793869 4.634333 31 C 5.545926 1.353885 4.062410 3.678136 3.623687 32 H 8.058121 6.870822 6.612353 4.736133 3.122827 33 H 6.738229 3.345217 4.866253 4.243781 2.134601 34 H 4.174944 4.769775 5.748636 0.974051 3.193823 35 H 2.832921 2.247923 6.200979 3.357905 4.124849 36 H 2.453406 7.151717 10.636824 6.083246 6.861605 37 H 4.418430 8.631744 11.410549 6.619074 7.296352 38 H 6.772167 10.728975 12.764209 8.034052 8.809918 39 H 7.120608 9.731481 9.907506 5.854081 7.480944 40 H 4.917784 7.347689 8.089210 3.677764 5.628676 41 H 6.583544 4.512016 2.586519 2.261296 3.714069 42 H 8.832095 4.506323 2.587884 5.988186 6.019439 43 H 7.287389 2.556273 4.508229 5.759966 5.365110 44 H 4.097790 2.295516 6.132930 3.359039 2.079503 45 H 3.529995 3.835357 6.740256 2.708673 2.046900 46 H 4.207538 4.673688 5.548248 2.578858 5.132331 47 H 3.481127 4.402413 6.595644 3.916702 5.940372 48 H 4.618635 3.531000 4.882550 3.303003 5.218967 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470731 6.433696 0.000000 9 N 9.213694 11.324374 7.629219 0.000000 10 C 1.319479 1.359539 5.757544 10.016334 0.000000 11 C 2.201929 1.320056 5.656275 11.365799 2.088283 12 C 2.433889 3.602149 3.347017 10.005431 3.473433 13 C 3.282266 4.361562 2.971130 10.019776 4.255469 14 C 4.613240 5.856037 2.478039 10.050358 5.709917 15 C 5.706746 6.850637 3.165532 10.352465 6.719646 16 C 4.741010 6.423308 1.301393 8.886039 6.000171 17 C 6.087761 8.068850 2.308039 7.753327 7.405038 18 C 5.291400 7.393439 1.381204 6.860457 6.598336 19 C 8.286445 10.449481 6.488661 1.157800 9.171274 20 C 5.678583 7.904988 2.466499 5.386240 6.910558 21 C 6.593792 8.840140 3.731543 4.830831 7.790159 22 C 7.315520 9.569839 4.876907 3.508052 8.409600 23 C 7.228594 9.448634 5.082839 2.596128 8.229094 24 C 6.403019 8.578141 4.250879 3.509153 7.398339 25 C 5.572295 7.763841 2.869474 4.832730 6.694533 26 C 3.974799 4.258982 4.436167 11.377590 4.571697 27 C 4.318631 4.307253 5.220213 11.593879 4.644885 28 C 5.384471 4.840104 6.568737 12.923465 5.462035 29 C 6.077301 5.305170 7.225930 13.985108 6.143836 30 C 5.838437 5.262098 6.684979 13.814231 6.087953 31 C 4.854502 4.757399 5.348732 12.572552 5.350182 32 H 2.099379 2.151779 6.388403 9.748255 1.080648 33 H 3.230186 2.150226 6.131366 12.296098 3.149486 34 H 3.196857 4.953865 1.989101 8.185394 4.315652 35 H 5.108315 6.105181 3.321279 10.944464 6.143883 36 H 6.963830 8.968222 3.350659 7.705474 8.270212 37 H 6.962614 9.159881 4.068342 5.637024 8.184430 38 H 8.148835 10.386785 5.836383 3.486447 9.215168 39 H 6.656692 8.724422 4.893687 3.488567 7.530256 40 H 5.151473 7.234543 2.520579 5.648859 6.243921 41 H 4.115242 4.381565 4.989542 10.819222 4.448704 42 H 7.014204 6.012403 8.301162 14.995929 6.952493 43 H 6.635120 5.943193 7.431676 14.705220 6.862551 44 H 3.262831 3.973286 4.035740 10.906606 4.128596 45 H 2.517041 4.195413 2.730815 9.136838 3.752600 46 H 5.578992 6.864229 2.969647 9.615335 6.578054 47 H 6.621085 7.852119 3.465547 10.531986 7.696645 48 H 6.030032 6.830243 4.170457 11.310880 6.892783 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337448 1.550170 0.000000 14 C 4.755681 2.547985 1.560060 0.000000 15 C 5.825997 3.914211 2.550751 1.534577 0.000000 16 C 5.433955 2.956607 2.519084 1.506594 2.483368 17 C 7.215255 4.762275 4.811541 3.914158 4.678286 18 C 6.676628 4.354651 4.269939 3.670100 4.345202 19 C 10.405553 8.932906 8.939966 8.923898 9.256536 20 C 7.401383 5.332711 5.288857 4.937121 5.476639 21 C 8.389599 6.364597 6.525113 6.143604 6.766516 22 C 9.275378 7.444733 7.595371 7.343215 7.880827 23 C 9.276444 7.635824 7.630932 7.538006 7.919825 24 C 8.393974 6.804153 6.610734 6.600950 6.860468 25 C 7.410611 5.607014 5.353580 5.237965 5.549746 26 C 3.204839 2.506216 1.524008 2.531159 3.007448 27 C 3.585773 3.567370 2.536667 3.624140 3.676927 28 C 4.216056 4.697441 3.806866 4.769543 4.686283 29 C 4.522007 5.053058 4.347782 5.121566 5.140125 30 C 4.220701 4.367318 3.843092 4.414620 4.682511 31 C 3.565553 3.090522 2.553927 3.112108 3.645294 32 H 3.131690 4.459109 5.181265 6.615917 7.564971 33 H 1.081526 2.858230 3.533790 4.812066 5.838690 34 H 4.330561 2.639197 1.931185 2.516924 3.080888 35 H 4.882059 2.764151 2.165461 1.093078 2.160175 36 H 8.138545 5.719194 5.869576 4.950120 5.679313 37 H 8.625024 6.510571 6.806973 6.303872 7.043736 38 H 10.114052 8.304100 8.555264 8.274766 8.862229 39 H 8.648725 7.269431 6.960619 7.081610 7.203274 40 H 6.857510 5.127018 4.641935 4.613476 4.772082 41 H 3.893013 3.818175 2.738816 3.875536 3.820470 42 H 5.345596 6.097971 5.430693 6.173530 6.109570 43 H 4.877134 5.043948 4.688095 5.085035 5.399729 44 H 2.739814 1.091309 2.188556 2.812826 4.236297 45 H 3.312783 1.091497 2.178737 2.764244 4.187533 46 H 5.995614 4.196729 2.768768 2.164384 1.091919 47 H 6.786047 4.711300 3.502285 2.170086 1.092080 48 H 5.787708 4.240021 2.811284 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737537 6.609164 5.702664 0.000000 20 C 3.595657 2.535437 1.474314 4.228442 0.000000 21 C 4.715906 3.024819 2.502026 3.721409 1.400894 22 C 5.973022 4.402658 3.774264 2.455102 2.421011 23 C 6.315638 5.195994 4.264347 1.438329 2.790114 24 C 5.539662 4.938892 3.764966 2.455422 2.420930 25 C 4.155422 3.758401 2.487087 3.722705 1.400266 26 C 3.861097 6.236575 5.760362 10.324599 6.780061 27 C 4.887743 7.254506 6.588926 10.604583 7.422733 28 C 6.137823 8.539374 7.938889 11.952578 8.804185 29 C 6.574854 8.973955 8.562234 12.974739 9.576887 30 C 5.853878 8.177495 7.947015 12.754532 9.093688 31 C 4.505684 6.812037 6.585290 11.493621 7.752670 32 H 6.794390 8.027880 7.129955 8.996490 7.234733 33 H 5.689541 7.596722 7.198252 11.304654 8.074392 34 H 2.498508 4.254632 3.238594 7.131615 3.837381 35 H 2.120639 4.258130 4.328281 9.804375 5.703439 36 H 3.489110 1.079825 2.209507 6.601056 2.936011 37 H 4.817914 2.735738 2.724553 4.588810 2.160536 38 H 6.862121 5.069350 4.649798 2.672808 3.405717 39 H 6.185191 5.879157 4.636419 2.673509 3.405666 40 H 3.775449 4.026349 2.685157 4.598349 2.150295 41 H 4.926459 7.183795 6.342025 9.873597 6.990621 42 H 7.640131 10.040743 9.640468 14.000266 10.650486 43 H 6.487052 8.716784 8.629859 13.627494 9.850513 44 H 3.345121 5.071535 4.942258 9.817394 6.063235 45 H 2.569438 3.921432 3.503312 8.052713 4.427199 46 H 2.756639 4.792211 4.175576 8.556104 5.070419 47 H 2.695590 4.495207 4.396648 9.427638 5.582052 48 H 3.437608 5.711959 5.399993 10.231219 6.522179 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428475 1.398923 0.000000 25 C 2.416863 2.791650 2.407601 1.387000 0.000000 26 C 8.039694 9.088891 9.052721 7.960463 6.744974 27 C 8.742975 9.662091 9.429795 8.224155 7.130929 28 C 10.124837 11.048121 10.798522 9.574740 8.501744 29 C 10.856414 11.878738 11.758064 10.592764 9.439718 30 C 10.305043 11.424552 11.465033 10.395874 9.157476 31 C 8.941641 10.082132 10.177907 9.157449 7.889947 32 H 8.031663 8.485591 8.196419 7.411262 6.896145 33 H 9.086053 10.059242 10.123000 9.227865 8.162512 34 H 5.161029 6.046575 5.877838 4.761878 3.580783 35 H 6.797582 8.069328 8.395016 7.546215 6.170062 36 H 2.925185 4.245390 5.260724 5.278617 4.282389 37 H 1.084723 2.136001 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875115 3.408974 2.155312 1.084138 2.150647 40 H 3.397181 3.875420 3.392465 2.145666 1.083807 41 H 8.332238 9.136725 8.770686 7.509950 6.517911 42 H 11.935836 12.948632 12.801993 11.617405 10.484477 43 H 11.011481 12.183023 12.309373 11.289513 10.019149 44 H 7.008726 8.169540 8.490059 7.733630 6.498979 45 H 5.361581 6.453551 6.740628 6.028643 4.845861 46 H 6.427404 7.413025 7.282387 6.126797 4.895316 47 H 6.781924 7.935288 8.076629 7.110652 5.798435 48 H 7.826840 8.927754 8.917562 7.806752 6.524779 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540763 5.471668 6.257562 7.030354 7.084586 33 H 3.038478 3.522510 3.890519 3.874893 3.430500 34 H 3.200153 3.616440 5.002470 5.883954 5.639437 35 H 2.741852 4.021309 4.968898 5.020344 4.064572 36 H 7.287536 8.328400 9.606741 10.007800 9.164806 37 H 8.326319 9.168240 10.531902 11.147195 10.472152 38 H 10.062371 10.680516 12.066667 12.865770 12.364964 39 H 8.198409 8.280138 9.582955 10.695554 10.638785 40 H 5.936273 6.206547 7.557974 8.548056 8.358919 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166665 1.083613 44 H 2.743355 3.986070 4.912563 4.963865 4.030672 45 H 3.457080 4.471202 5.688121 6.112648 5.416165 46 H 3.348603 3.696530 4.803852 5.520239 5.293104 47 H 4.008416 4.732351 5.658983 5.992660 5.437894 48 H 2.668315 3.178569 3.940606 4.284067 3.914604 31 32 33 34 35 31 C 0.000000 32 H 6.387113 0.000000 33 H 2.975614 4.164453 0.000000 34 H 4.435081 4.943915 4.908539 0.000000 35 H 2.795155 7.125469 4.727478 3.521260 0.000000 36 H 7.803583 8.848366 8.522526 5.294934 5.201029 37 H 9.090470 8.495925 9.251860 5.689596 6.804107 38 H 11.009094 9.252744 10.899747 7.070252 8.938497 39 H 9.472690 7.448020 9.512808 5.041743 8.089529 40 H 7.147469 6.504916 7.574955 2.790705 5.628686 41 H 3.371744 5.127950 4.106724 3.184373 4.515703 42 H 3.388299 7.790168 4.636819 6.936790 6.027321 43 H 2.134360 7.878990 3.949432 6.557289 4.532511 44 H 2.796471 5.164341 2.700429 3.627731 2.583759 45 H 4.097985 4.600118 3.801254 2.521774 3.093849 46 H 4.290361 7.312742 6.170762 2.632691 3.062786 47 H 4.443582 8.541667 6.760769 3.904551 2.515625 48 H 3.114261 7.776418 5.645516 3.731952 2.484140 36 37 38 39 40 36 H 0.000000 37 H 2.306182 0.000000 38 H 4.709970 2.464870 0.000000 39 H 6.292947 4.959580 4.301173 0.000000 40 H 4.751896 4.297530 4.959422 2.479881 0.000000 41 H 8.260560 8.870276 10.178159 7.461158 5.546001 42 H 11.070014 12.230296 13.939944 11.681341 9.573536 43 H 9.652057 11.092720 13.090101 11.586808 9.265046 44 H 5.958025 7.006997 8.971817 8.262629 6.071611 45 H 4.827666 5.469925 7.274745 6.601298 4.537797 46 H 5.805256 6.863063 8.440568 6.354902 4.010012 47 H 5.388778 6.970711 8.869159 7.527230 5.132099 48 H 6.710796 8.106390 9.919705 8.072556 5.681635 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529593 0.000000 44 H 4.479964 5.961035 4.502695 0.000000 45 H 4.552117 7.167961 6.064813 1.778415 0.000000 46 H 3.525015 6.483675 6.129872 4.755636 4.375152 47 H 4.897469 6.913624 6.022618 4.918733 4.847410 48 H 3.518082 5.187045 4.626100 4.443804 4.750877 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361370 0.0722601 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9196722941 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000029 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3307. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1358 255. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3307. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 1278 224. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000112 -0.000003334 -0.000001499 2 9 -0.000001054 -0.000001418 -0.000000334 3 9 0.000001351 0.000003447 0.000001136 4 8 0.000000526 0.000001087 0.000000241 5 7 -0.000002276 0.000000846 0.000001008 6 7 -0.000002341 0.000001592 0.000001553 7 7 -0.000003324 0.000002435 0.000002115 8 7 0.000000601 -0.000001069 -0.000000839 9 7 0.000001251 0.000001154 0.000000197 10 6 -0.000002934 0.000002584 0.000002069 11 6 -0.000002754 0.000001459 0.000001470 12 6 -0.000001658 -0.000000256 0.000000369 13 6 -0.000000041 -0.000000089 -0.000000025 14 6 0.000000634 -0.000001202 -0.000000700 15 6 0.000002128 -0.000000951 -0.000001139 16 6 0.000000483 -0.000001733 -0.000001025 17 6 0.000000113 -0.000003025 -0.000001442 18 6 0.000000340 -0.000001813 -0.000000688 19 6 0.000000820 0.000000901 -0.000000278 20 6 0.000000615 -0.000001121 -0.000000769 21 6 0.000000111 -0.000001790 -0.000000699 22 6 0.000000374 -0.000001202 -0.000000658 23 6 0.000001007 0.000000013 -0.000000163 24 6 0.000001408 0.000000663 0.000000088 25 6 0.000001323 0.000000090 -0.000000325 26 6 0.000000129 0.000000507 0.000000190 27 6 0.000000612 0.000001814 0.000000647 28 6 0.000000789 0.000002211 0.000000763 29 6 0.000000294 0.000001472 0.000000579 30 6 -0.000000392 0.000000246 0.000000219 31 6 -0.000000361 -0.000000250 0.000000061 32 1 -0.000003202 0.000003306 0.000002499 33 1 -0.000002826 0.000000959 0.000001361 34 1 0.000000555 0.000000627 0.000000135 35 1 0.000000220 -0.000001930 -0.000000904 36 1 -0.000000096 -0.000003798 -0.000001699 37 1 -0.000000494 -0.000002688 -0.000001064 38 1 -0.000000190 -0.000001612 -0.000000731 39 1 0.000001917 0.000001670 0.000000122 40 1 0.000001681 0.000000570 -0.000000287 41 1 0.000001080 0.000002403 0.000000731 42 1 0.000000344 0.000001884 0.000000725 43 1 -0.000000765 -0.000000392 0.000000044 44 1 -0.000002052 -0.000001014 0.000000236 45 1 -0.000001671 -0.000000686 0.000000216 46 1 0.000002632 -0.000000163 -0.000000887 47 1 0.000002676 -0.000001790 -0.000001639 48 1 0.000002306 -0.000000614 -0.000000979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003798 RMS 0.000001441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000351 RMS 0.000000069 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-11 DEPred=-3.96D-11 R= 2.30D+00 Trust test= 2.30D+00 RLast= 8.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00204 0.00307 0.00342 0.00554 0.00700 Eigenvalues --- 0.00862 0.01022 0.01317 0.01495 0.01648 Eigenvalues --- 0.01750 0.01832 0.01930 0.02101 0.02112 Eigenvalues --- 0.02153 0.02162 0.02195 0.02200 0.02205 Eigenvalues --- 0.02212 0.02220 0.02227 0.02234 0.02243 Eigenvalues --- 0.02268 0.02276 0.02287 0.02338 0.02474 Eigenvalues --- 0.02491 0.02807 0.03203 0.03739 0.04586 Eigenvalues --- 0.04886 0.05168 0.05396 0.05508 0.05599 Eigenvalues --- 0.05668 0.06044 0.06678 0.06824 0.07035 Eigenvalues --- 0.07976 0.08247 0.08717 0.09532 0.12767 Eigenvalues --- 0.15027 0.15688 0.15949 0.15984 0.15987 Eigenvalues --- 0.16002 0.16005 0.16005 0.16012 0.16014 Eigenvalues --- 0.16048 0.16089 0.16276 0.17225 0.17754 Eigenvalues --- 0.18969 0.20197 0.21973 0.22034 0.22218 Eigenvalues --- 0.22971 0.22995 0.23458 0.23813 0.24209 Eigenvalues --- 0.24499 0.24660 0.24961 0.24975 0.25001 Eigenvalues --- 0.25176 0.25733 0.25913 0.26423 0.28041 Eigenvalues --- 0.29380 0.29564 0.30240 0.31245 0.31700 Eigenvalues --- 0.33340 0.34317 0.34531 0.34644 0.34686 Eigenvalues --- 0.34770 0.35022 0.35045 0.35456 0.35492 Eigenvalues --- 0.35517 0.35549 0.35571 0.35601 0.35704 Eigenvalues --- 0.35759 0.35879 0.36119 0.36500 0.38192 Eigenvalues --- 0.38528 0.39954 0.40565 0.42587 0.42705 Eigenvalues --- 0.43315 0.44137 0.45838 0.46290 0.46714 Eigenvalues --- 0.46977 0.47136 0.47388 0.47807 0.47862 Eigenvalues --- 0.48120 0.49497 0.50525 0.52619 0.52842 Eigenvalues --- 0.53515 0.54115 0.54491 0.56867 0.60117 Eigenvalues --- 0.65158 0.68757 1.31058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-8.85685073D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.61700 0.38300 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.27811 -0.00000 -0.00000 0.00000 -0.00000 3.27811 R2 3.24509 0.00000 -0.00000 0.00000 0.00000 3.24509 R3 2.55847 0.00000 -0.00000 0.00000 -0.00000 2.55847 R4 2.53827 -0.00000 0.00000 -0.00000 0.00000 2.53827 R5 2.65472 -0.00000 0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 0.00000 -0.00000 0.00000 -0.00000 1.84069 R7 2.54744 0.00000 0.00000 -0.00000 0.00000 2.54744 R8 2.54279 -0.00000 -0.00000 0.00000 0.00000 2.54279 R9 2.73856 0.00000 0.00000 -0.00000 0.00000 2.73856 R10 2.49345 0.00000 -0.00000 0.00000 0.00000 2.49345 R11 2.56916 0.00000 0.00000 -0.00000 0.00000 2.56916 R12 2.49454 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 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-0.00000 -0.00000 -0.00022 D98 -3.13421 0.00000 -0.00000 0.00000 0.00000 -3.13421 D99 3.13807 -0.00000 0.00000 -0.00000 -0.00000 3.13807 D100 0.00408 0.00000 -0.00000 0.00000 -0.00000 0.00408 D101 -3.11013 0.00000 0.00000 0.00000 0.00000 -3.11013 D102 0.02546 -0.00000 0.00000 -0.00000 0.00000 0.02546 D103 0.00023 0.00000 -0.00000 0.00000 -0.00000 0.00023 D104 3.13583 -0.00000 -0.00000 -0.00000 -0.00000 3.13583 D105 -0.02050 -0.00000 -0.00000 0.00000 0.00000 -0.02050 D106 3.10838 0.00000 0.00000 -0.00000 0.00000 3.10838 D107 -3.13041 -0.00000 0.00000 0.00000 0.00000 -3.13041 D108 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D109 3.14065 -0.00000 -0.00000 -0.00000 -0.00000 3.14065 D110 0.00121 -0.00000 -0.00000 -0.00000 -0.00000 0.00121 D111 0.00507 0.00000 -0.00000 -0.00000 -0.00000 0.00507 D112 -3.13437 0.00000 -0.00000 0.00000 -0.00000 -3.13437 D113 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D114 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D115 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D116 3.13938 0.00000 0.00000 0.00000 0.00000 3.13938 D117 0.00006 0.00000 -0.00000 0.00000 0.00000 0.00006 D118 3.14050 0.00000 -0.00000 0.00000 -0.00000 3.14050 D119 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D120 -0.00021 0.00000 0.00000 -0.00000 0.00000 -0.00021 D121 3.13044 -0.00000 -0.00000 -0.00000 -0.00000 3.13044 D122 0.00140 -0.00000 -0.00000 -0.00000 -0.00000 0.00140 D123 -0.01003 0.00000 -0.00000 -0.00000 -0.00000 -0.01004 D124 -3.13907 -0.00000 -0.00000 -0.00000 -0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.415539D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963027 7.943724 6.660966 2 9 0 -2.017640 10.800348 2.891108 3 9 0 2.343951 9.541040 -0.062661 4 8 0 1.107478 8.410699 4.434459 5 7 0 1.136122 11.165408 5.059623 6 7 0 2.178819 10.894644 5.869994 7 7 0 2.712377 12.542423 4.419260 8 7 0 -0.481836 7.355688 6.489845 9 7 0 3.710772 4.229924 12.044718 10 6 0 3.096891 11.744581 5.450737 11 6 0 1.473313 12.143713 4.199491 12 6 0 -0.086414 10.390994 5.135918 13 6 0 -0.045353 9.171878 4.179311 14 6 0 -1.329312 8.305111 4.363568 15 6 0 -1.300502 7.076304 3.444803 16 6 0 -1.461606 7.858356 5.796304 17 6 0 -2.194822 7.254339 8.033364 18 6 0 -0.875548 7.013326 7.768714 19 6 0 2.937343 4.702902 11.324580 20 6 0 0.107875 6.426482 8.697204 21 6 0 -0.142373 6.376807 10.074670 22 6 0 0.779901 5.809658 10.939792 23 6 0 1.975692 5.289790 10.430387 24 6 0 2.242048 5.342047 9.058050 25 6 0 1.310269 5.908273 8.200761 26 6 0 0.057532 9.665800 2.741238 27 6 0 1.171746 9.358337 1.961524 28 6 0 1.260283 9.850200 0.668268 29 6 0 0.278762 10.647956 0.102628 30 6 0 -0.837670 10.960945 0.871620 31 6 0 -0.925922 10.468033 2.162600 32 1 0 4.074835 11.795250 5.907747 33 1 0 0.791925 12.527175 3.452252 34 1 0 0.984179 7.984383 5.301539 35 1 0 -2.195663 8.924058 4.116259 36 1 0 -2.751469 7.048969 8.935578 37 1 0 -1.056041 6.799277 10.478842 38 1 0 0.585269 5.774273 12.005621 39 1 0 3.171094 4.938328 8.671736 40 1 0 1.505832 5.946533 7.135431 41 1 0 1.964110 8.743491 2.368330 42 1 0 0.391100 11.011720 -0.911555 43 1 0 -1.638655 11.580959 0.486623 44 1 0 -0.933341 11.037688 4.900426 45 1 0 -0.173328 10.050008 6.169137 46 1 0 -0.411174 6.478185 3.653694 47 1 0 -2.187109 6.460148 3.608870 48 1 0 -1.280070 7.382832 2.396588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823473 0.000000 3 F 8.713358 5.416095 0.000000 4 O 4.663091 4.225958 4.799024 0.000000 5 N 5.454042 3.844729 5.507741 2.824902 0.000000 6 N 5.980983 5.147127 6.087357 3.062436 1.348047 7 N 7.640909 5.267175 5.406631 4.432502 2.188793 8 N 2.555656 5.212992 7.462987 2.804208 4.379188 9 N 9.344340 12.640164 13.291531 9.064880 10.174542 10 C 7.254914 5.796697 5.984987 4.013147 2.081592 11 C 6.586341 3.962732 5.069305 3.758249 1.345588 12 C 4.073058 2.989377 5.801235 2.416401 1.449184 13 C 4.022412 2.863791 4.882559 1.404818 2.478910 14 C 2.842123 2.977943 5.883187 2.440107 3.839812 15 C 3.722917 3.832671 5.626657 2.925474 5.026485 16 C 1.734703 4.171889 7.186179 2.959713 4.269366 17 C 1.717227 6.248870 9.559032 5.019409 5.935890 18 C 2.539747 6.279885 8.836569 4.123384 5.350306 19 C 8.189419 11.526237 12.386644 8.035541 9.179219 20 C 3.984812 7.573590 9.562204 4.807007 6.061906 21 C 4.697307 8.642216 10.906863 6.124608 7.050953 22 C 6.072240 9.874945 11.722775 7.013707 7.961617 23 C 6.755949 10.156461 11.327525 6.815059 8.004553 24 C 6.293452 9.271956 10.041380 5.664050 7.149966 25 C 4.977458 7.949830 9.085684 4.526400 6.126545 26 C 5.239618 2.369810 3.620101 2.354711 2.964302 27 C 6.417339 3.621561 2.346225 2.649068 3.586780 28 C 7.575185 4.072907 1.343195 4.034812 4.585759 29 C 7.799607 3.615565 2.348954 4.945387 5.057136 30 C 6.865661 2.344451 3.607177 4.793869 4.634332 31 C 5.545920 1.353885 4.062410 3.678136 3.623686 32 H 8.058107 6.870822 6.612352 4.736134 3.122827 33 H 6.738214 3.345216 4.866251 4.243781 2.134601 34 H 4.174941 4.769775 5.748636 0.974051 3.193827 35 H 2.832920 2.247923 6.200979 3.357905 4.124849 36 H 2.453406 7.151711 10.636824 6.083243 6.861593 37 H 4.418431 8.631741 11.410544 6.619068 7.296343 38 H 6.772168 10.728975 12.764205 8.034048 8.809918 39 H 7.120607 9.731490 9.907513 5.854091 7.480975 40 H 4.917783 7.347697 8.089218 3.677777 5.628704 41 H 6.583543 4.512016 2.586519 2.261296 3.714068 42 H 8.832092 4.506323 2.587884 5.988186 6.019439 43 H 7.287383 2.556273 4.508229 5.759966 5.365110 44 H 4.097773 2.295516 6.132930 3.359039 2.079503 45 H 3.529979 3.835358 6.740256 2.708672 2.046900 46 H 4.207546 4.673689 5.548251 2.578858 5.132331 47 H 3.481141 4.402413 6.595645 3.916702 5.940372 48 H 4.618643 3.531002 4.882551 3.303001 5.218967 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470740 6.433704 0.000000 9 N 9.213718 11.324400 7.629218 0.000000 10 C 1.319479 1.359539 5.757553 10.016362 0.000000 11 C 2.201929 1.320056 5.656281 11.365820 2.088283 12 C 2.433889 3.602149 3.347022 10.005444 3.473433 13 C 3.282266 4.361562 2.971133 10.019780 4.255469 14 C 4.613241 5.856037 2.478039 10.050356 5.709918 15 C 5.706746 6.850637 3.165526 10.352454 6.719646 16 C 4.741010 6.423307 1.301393 8.886039 6.000171 17 C 6.087752 8.068840 2.308039 7.753327 7.405029 18 C 5.291402 7.393440 1.381204 6.860457 6.598338 19 C 8.286467 10.449504 6.488660 1.157800 9.171299 20 C 5.678592 7.904997 2.466499 5.386240 6.910567 21 C 6.593792 8.840140 3.731543 4.830830 7.790159 22 C 7.315526 9.569845 4.876907 3.508051 8.409607 23 C 7.228613 9.448653 5.082839 2.596128 8.229115 24 C 6.403049 8.578170 4.250879 3.509153 7.398372 25 C 5.572321 7.763866 2.869475 4.832729 6.694561 26 C 3.974799 4.258981 4.436168 11.377594 4.571697 27 C 4.318631 4.307252 5.220214 11.593881 4.644884 28 C 5.384470 4.840102 6.568738 12.923467 5.462034 29 C 6.077301 5.305168 7.225931 13.985112 6.143835 30 C 5.838437 5.262097 6.684980 13.814235 6.087953 31 C 4.854502 4.757398 5.348734 12.572557 5.350182 32 H 2.099379 2.151779 6.388411 9.748287 1.080648 33 H 3.230186 2.150226 6.131371 12.296117 3.149486 34 H 3.196862 4.953869 1.989102 8.185397 4.315657 35 H 5.108316 6.105181 3.321279 10.944465 6.143884 36 H 6.963818 8.968209 3.350659 7.705473 8.270199 37 H 6.962603 9.159871 4.068342 5.637024 8.184419 38 H 8.148836 10.386785 5.836383 3.486447 9.215168 39 H 6.656731 8.724462 4.893687 3.488567 7.530300 40 H 5.151509 7.234577 2.520579 5.648859 6.243958 41 H 4.115241 4.381565 4.989543 10.819224 4.448704 42 H 7.014203 6.012401 8.301163 14.995932 6.952492 43 H 6.635120 5.943192 7.431677 14.705225 6.862550 44 H 3.262830 3.973287 4.035745 10.906619 4.128596 45 H 2.517040 4.195413 2.730823 9.136852 3.752600 46 H 5.578993 6.864230 2.969639 9.615321 6.578055 47 H 6.621085 7.852119 3.465540 10.531972 7.696646 48 H 6.030032 6.830243 4.170452 11.310868 6.892783 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337448 1.550169 0.000000 14 C 4.755680 2.547985 1.560060 0.000000 15 C 5.825997 3.914211 2.550751 1.534577 0.000000 16 C 5.433953 2.956605 2.519083 1.506594 2.483369 17 C 7.215246 4.762266 4.811538 3.914158 4.678290 18 C 6.676629 4.354651 4.269939 3.670099 4.345200 19 C 10.405572 8.932918 8.939971 8.923897 9.256525 20 C 7.401390 5.332716 5.288859 4.937120 5.476633 21 C 8.389599 6.364597 6.525112 6.143604 6.766513 22 C 9.275384 7.444736 7.595372 7.343214 7.880821 23 C 9.276461 7.635835 7.630936 7.538005 7.919816 24 C 8.393998 6.804169 6.610741 6.600949 6.860456 25 C 7.410632 5.607029 5.353587 5.237965 5.549736 26 C 3.204838 2.506216 1.524008 2.531159 3.007449 27 C 3.585771 3.567370 2.536667 3.624140 3.676928 28 C 4.216055 4.697440 3.806866 4.769543 4.686284 29 C 4.522005 5.053058 4.347782 5.121566 5.140127 30 C 4.220700 4.367318 3.843092 4.414620 4.682512 31 C 3.565552 3.090523 2.553927 3.112107 3.645295 32 H 3.131690 4.459109 5.181266 6.615918 7.564971 33 H 1.081526 2.858230 3.533789 4.812065 5.838689 34 H 4.330564 2.639200 1.931185 2.516923 3.080884 35 H 4.882058 2.764152 2.165461 1.093078 2.160175 36 H 8.138533 5.719183 5.869572 4.950120 5.679319 37 H 8.625015 6.510564 6.806968 6.303871 7.043736 38 H 10.114052 8.304100 8.555263 8.274765 8.862225 39 H 8.648758 7.269452 6.960629 7.081610 7.203260 40 H 6.857539 5.127039 4.641946 4.613475 4.772068 41 H 3.893012 3.818175 2.738816 3.875537 3.820471 42 H 5.345594 6.097971 5.430693 6.173530 6.109572 43 H 4.877133 5.043948 4.688095 5.085035 5.399730 44 H 2.739815 1.091309 2.188556 2.812826 4.236297 45 H 3.312783 1.091497 2.178737 2.764244 4.187533 46 H 5.995614 4.196728 2.768769 2.164384 1.091919 47 H 6.786047 4.711300 3.502285 2.170086 1.092080 48 H 5.787708 4.240021 2.811283 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737536 6.609163 5.702664 0.000000 20 C 3.595657 2.535437 1.474314 4.228441 0.000000 21 C 4.715906 3.024820 2.502026 3.721409 1.400894 22 C 5.973022 4.402658 3.774264 2.455102 2.421011 23 C 6.315638 5.195994 4.264347 1.438328 2.790114 24 C 5.539662 4.938892 3.764966 2.455422 2.420930 25 C 4.155422 3.758400 2.487087 3.722704 1.400266 26 C 3.861096 6.236573 5.760362 10.324602 6.780062 27 C 4.887743 7.254504 6.588926 10.604585 7.422734 28 C 6.137823 8.539372 7.938889 11.952580 8.804186 29 C 6.574854 8.973953 8.562233 12.974742 9.576888 30 C 5.853877 8.177492 7.947014 12.754536 9.093689 31 C 4.505683 6.812034 6.585290 11.493625 7.752672 32 H 6.794389 8.027871 7.129957 8.996519 7.234743 33 H 5.689539 7.596712 7.198252 11.304671 8.074398 34 H 2.498508 4.254630 3.238593 7.131618 3.837382 35 H 2.120639 4.258130 4.328281 9.804375 5.703440 36 H 3.489110 1.079825 2.209507 6.601056 2.936011 37 H 4.817914 2.735739 2.724554 4.588809 2.160536 38 H 6.862121 5.069351 4.649798 2.672808 3.405716 39 H 6.185190 5.879156 4.636419 2.673508 3.405666 40 H 3.775449 4.026348 2.685156 4.598349 2.150295 41 H 4.926460 7.183794 6.342025 9.873599 6.990621 42 H 7.640131 10.040741 9.640468 14.000269 10.650487 43 H 6.487051 8.716781 8.629858 13.627499 9.850515 44 H 3.345118 5.071525 4.942257 9.817405 6.063240 45 H 2.569436 3.921422 3.503313 8.052726 4.427205 46 H 2.756639 4.792215 4.175572 8.556090 5.070411 47 H 2.695591 4.495214 4.396646 9.427624 5.582045 48 H 3.437608 5.711963 5.399991 10.231208 6.522174 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428474 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039693 9.088891 9.052724 7.960469 6.744980 27 C 8.742973 9.662090 9.429797 8.224161 7.130934 28 C 10.124835 11.048120 10.798524 9.574745 8.501749 29 C 10.856412 11.878738 11.758067 10.592769 9.439723 30 C 10.305042 11.424552 11.465036 10.395880 9.157481 31 C 8.941640 10.082132 10.177911 9.157456 7.889953 32 H 8.031663 8.485598 8.196443 7.411298 6.896176 33 H 9.086053 10.059246 10.123014 9.227886 8.162529 34 H 5.161026 6.046574 5.877841 4.761885 3.580790 35 H 6.797583 8.069329 8.395017 7.546216 6.170062 36 H 2.925186 4.245390 5.260724 5.278616 4.282389 37 H 1.084724 2.136002 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397181 3.875420 3.392465 2.145666 1.083807 41 H 8.332235 9.136723 8.770688 7.509955 6.517916 42 H 11.935834 12.948631 12.801995 11.617410 10.484482 43 H 11.011480 12.183024 12.309377 11.289519 10.019154 44 H 7.008726 8.169543 8.490069 7.733645 6.498992 45 H 5.361581 6.453555 6.740639 6.028661 4.845878 46 H 6.427399 7.413016 7.282375 6.126782 4.895302 47 H 6.781921 7.935283 8.076618 7.110636 5.798421 48 H 7.826837 8.927749 8.917553 7.806740 6.524769 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540763 5.471668 6.257561 7.030354 7.084586 33 H 3.038476 3.522508 3.890517 3.874891 3.430498 34 H 3.200153 3.616440 5.002470 5.883954 5.639437 35 H 2.741852 4.021309 4.968898 5.020343 4.064572 36 H 7.287532 8.328398 9.606740 10.007797 9.164802 37 H 8.326315 9.168235 10.531897 11.147191 10.472148 38 H 10.062369 10.680513 12.066664 12.865768 12.364963 39 H 8.198418 8.280146 9.582963 10.695562 10.638793 40 H 5.936282 6.206556 7.557982 8.548064 8.358927 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166665 1.083613 44 H 2.743356 3.986070 4.912563 4.963865 4.030673 45 H 3.457080 4.471201 5.688121 6.112648 5.416165 46 H 3.348605 3.696533 4.803855 5.520242 5.293107 47 H 4.008417 4.732352 5.658984 5.992661 5.437895 48 H 2.668315 3.178570 3.940608 4.284069 3.914606 31 32 33 34 35 31 C 0.000000 32 H 6.387113 0.000000 33 H 2.975612 4.164453 0.000000 34 H 4.435081 4.943920 4.908542 0.000000 35 H 2.795154 7.125469 4.727477 3.521260 0.000000 36 H 7.803579 8.848353 8.522513 5.294931 5.201029 37 H 9.090467 8.495913 9.251852 5.689590 6.804108 38 H 11.009093 9.252745 10.899748 7.070249 8.938498 39 H 9.472699 7.448071 9.512836 5.041753 8.089529 40 H 7.147477 6.504957 7.574979 2.790719 5.628686 41 H 3.371744 5.127950 4.106722 3.184373 4.515703 42 H 3.388299 7.790167 4.636817 6.936790 6.027321 43 H 2.134360 7.878990 3.949430 6.557289 4.532510 44 H 2.796472 5.164341 2.700430 3.627733 2.583759 45 H 4.097985 4.600117 3.801254 2.521776 3.093850 46 H 4.290363 7.312743 6.170762 2.632686 3.062786 47 H 4.443583 8.541668 6.760768 3.904548 2.515625 48 H 3.114263 7.776418 5.645516 3.731947 2.484140 36 37 38 39 40 36 H 0.000000 37 H 2.306185 0.000000 38 H 4.709971 2.464870 0.000000 39 H 6.292946 4.959580 4.301173 0.000000 40 H 4.751894 4.297530 4.959421 2.479881 0.000000 41 H 8.260559 8.870270 10.178155 7.461166 5.546011 42 H 11.070011 12.230292 13.939942 11.681349 9.573543 43 H 9.652053 11.092717 13.090101 11.586816 9.265052 44 H 5.958013 7.006990 8.971817 8.262648 6.071628 45 H 4.827654 5.469917 7.274746 6.601320 4.537820 46 H 5.805262 6.863060 8.440561 6.354883 4.009994 47 H 5.388787 6.970714 8.869156 7.527210 5.132080 48 H 6.710801 8.106390 9.919700 8.072542 5.681622 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529593 0.000000 44 H 4.479964 5.961035 4.502696 0.000000 45 H 4.552116 7.167961 6.064813 1.778415 0.000000 46 H 3.525017 6.483678 6.129874 4.755636 4.375151 47 H 4.897470 6.913625 6.022619 4.918733 4.847410 48 H 3.518082 5.187046 4.626102 4.443805 4.750877 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361372 0.0722600 0.0650453 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9195738104 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000009 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2258. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2254 854. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1008. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 2831 2383. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 -0.000000134 -0.000003395 -0.000001515 2 9 -0.000001028 -0.000001401 -0.000000310 3 9 0.000001308 0.000003424 0.000001154 4 8 0.000000541 0.000001058 0.000000221 5 7 -0.000002195 0.000000772 0.000001124 6 7 -0.000002391 0.000001574 0.000001393 7 7 -0.000003228 0.000002479 0.000002120 8 7 0.000000574 -0.000000942 -0.000000572 9 7 0.000001228 0.000001227 0.000000193 10 6 -0.000002970 0.000002538 0.000002084 11 6 -0.000002841 0.000001465 0.000001541 12 6 -0.000001605 -0.000000190 0.000000377 13 6 -0.000000043 -0.000000114 0.000000062 14 6 0.000000659 -0.000001150 -0.000000776 15 6 0.000002127 -0.000000951 -0.000001121 16 6 0.000000722 -0.000001845 -0.000000875 17 6 0.000000184 -0.000003137 -0.000001435 18 6 0.000000462 -0.000001763 -0.000000992 19 6 0.000001080 0.000000696 -0.000000047 20 6 0.000000569 -0.000001124 -0.000000775 21 6 0.000000053 -0.000001801 -0.000000791 22 6 0.000000165 -0.000001137 -0.000000586 23 6 0.000000982 0.000000058 -0.000000255 24 6 0.000001436 0.000000739 -0.000000126 25 6 0.000001250 0.000000151 -0.000000341 26 6 0.000000064 0.000000500 0.000000254 27 6 0.000000698 0.000001746 0.000000587 28 6 0.000000793 0.000002252 0.000000662 29 6 0.000000265 0.000001473 0.000000634 30 6 -0.000000321 0.000000246 0.000000225 31 6 -0.000000463 -0.000000156 -0.000000053 32 1 -0.000003180 0.000003296 0.000002482 33 1 -0.000002865 0.000001007 0.000001335 34 1 0.000000522 0.000000634 0.000000134 35 1 0.000000192 -0.000001894 -0.000000922 36 1 -0.000000124 -0.000003824 -0.000001714 37 1 -0.000000495 -0.000002741 -0.000001063 38 1 -0.000000197 -0.000001648 -0.000000680 39 1 0.000001971 0.000001699 0.000000134 40 1 0.000001694 0.000000588 -0.000000234 41 1 0.000001081 0.000002361 0.000000743 42 1 0.000000350 0.000001882 0.000000747 43 1 -0.000000734 -0.000000383 0.000000068 44 1 -0.000002078 -0.000001007 0.000000222 45 1 -0.000001682 -0.000000709 0.000000202 46 1 0.000002640 -0.000000162 -0.000000882 47 1 0.000002662 -0.000001794 -0.000001633 48 1 0.000002301 -0.000000598 -0.000000999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003824 RMS 0.000001444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000049 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= -4.55D-12 DEPred=-1.42D-11 R= 3.21D-01 Trust test= 3.21D-01 RLast= 3.38D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00204 0.00307 0.00342 0.00554 0.00700 Eigenvalues --- 0.00862 0.01022 0.01317 0.01495 0.01648 Eigenvalues --- 0.01750 0.01832 0.01930 0.02101 0.02112 Eigenvalues --- 0.02153 0.02162 0.02195 0.02200 0.02205 Eigenvalues --- 0.02212 0.02220 0.02227 0.02234 0.02243 Eigenvalues --- 0.02268 0.02276 0.02287 0.02338 0.02474 Eigenvalues --- 0.02491 0.02807 0.03203 0.03739 0.04586 Eigenvalues --- 0.04886 0.05168 0.05396 0.05508 0.05599 Eigenvalues --- 0.05668 0.06044 0.06678 0.06824 0.07035 Eigenvalues --- 0.07976 0.08247 0.08717 0.09532 0.12767 Eigenvalues --- 0.15027 0.15688 0.15949 0.15984 0.15987 Eigenvalues --- 0.16002 0.16005 0.16005 0.16012 0.16014 Eigenvalues --- 0.16048 0.16089 0.16276 0.17225 0.17754 Eigenvalues --- 0.18969 0.20197 0.21973 0.22034 0.22218 Eigenvalues --- 0.22971 0.22995 0.23458 0.23813 0.24209 Eigenvalues --- 0.24499 0.24660 0.24961 0.24975 0.25001 Eigenvalues --- 0.25176 0.25733 0.25913 0.26423 0.28041 Eigenvalues --- 0.29380 0.29564 0.30240 0.31245 0.31700 Eigenvalues --- 0.33340 0.34317 0.34531 0.34644 0.34686 Eigenvalues --- 0.34770 0.35022 0.35045 0.35456 0.35492 Eigenvalues --- 0.35517 0.35549 0.35571 0.35601 0.35704 Eigenvalues --- 0.35759 0.35879 0.36119 0.36500 0.38192 Eigenvalues --- 0.38528 0.39954 0.40565 0.42587 0.42705 Eigenvalues --- 0.43315 0.44137 0.45838 0.46290 0.46714 Eigenvalues --- 0.46977 0.47136 0.47388 0.47807 0.47862 Eigenvalues --- 0.48120 0.49497 0.50525 0.52619 0.52842 Eigenvalues --- 0.53515 0.54115 0.54491 0.56867 0.60117 Eigenvalues --- 0.65158 0.68757 1.31058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-6.17614408D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04242987D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003580 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 0.00000 0.00000 3.27811 R2 3.24509 -0.00000 0.00000 0.00000 0.00000 3.24509 R3 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R4 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 -0.00000 0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 0.00000 0.00000 0.00000 0.00000 1.84069 R7 2.54744 -0.00000 0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 0.00000 0.00000 0.00000 0.00000 2.54279 R9 2.73856 -0.00000 0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 -0.00000 0.00000 0.00000 0.00000 2.49345 R11 2.56916 0.00000 0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 0.00000 0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 -0.00000 0.00000 -0.00000 -0.00000 2.45928 R14 2.61010 -0.00000 0.00000 0.00000 0.00000 2.61010 R15 2.18792 0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 0.00000 0.00000 -0.00000 -0.00000 2.04213 R17 2.04379 0.00000 0.00000 0.00000 0.00000 2.04379 R18 2.92940 0.00000 0.00000 0.00000 0.00000 2.92940 R19 2.06227 -0.00000 0.00000 -0.00000 -0.00000 2.06227 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.94809 -0.00000 0.00000 -0.00000 -0.00000 2.94808 R22 2.87996 0.00000 0.00000 0.00000 0.00000 2.87996 R23 2.89993 0.00000 0.00000 0.00000 0.00000 2.89993 R24 2.84705 0.00000 0.00000 0.00000 0.00000 2.84705 R25 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 R26 2.06343 0.00000 0.00000 0.00000 0.00000 2.06343 R27 2.06373 0.00000 0.00000 -0.00000 -0.00000 2.06373 R28 2.06416 0.00000 0.00000 -0.00000 -0.00000 2.06416 R29 2.58320 -0.00000 0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R31 2.78605 -0.00000 0.00000 -0.00000 -0.00000 2.78605 R32 2.71805 0.00000 0.00000 -0.00000 -0.00000 2.71805 R33 2.64731 0.00000 0.00000 0.00000 0.00000 2.64731 R34 2.64612 -0.00000 0.00000 0.00000 0.00000 2.64612 R35 2.61895 -0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R37 2.64540 0.00000 0.00000 0.00000 0.00000 2.64540 R38 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R39 2.64358 0.00000 0.00000 -0.00000 -0.00000 2.64358 R40 2.62105 0.00000 0.00000 0.00000 0.00000 2.62105 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63477 0.00000 0.00000 -0.00000 -0.00000 2.63477 R44 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R45 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R46 2.04525 0.00000 0.00000 0.00000 0.00000 2.04525 R47 2.61831 -0.00000 0.00000 -0.00000 -0.00000 2.61831 R48 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R49 2.04712 -0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61670 -0.00000 0.00000 -0.00000 -0.00000 2.61669 R51 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 A1 1.56221 -0.00000 0.00000 -0.00000 -0.00000 1.56220 A2 1.87019 -0.00000 0.00000 -0.00000 -0.00000 1.87019 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11010 -0.00000 0.00000 0.00000 0.00000 2.11010 A5 2.25696 0.00000 0.00000 -0.00000 -0.00000 2.25696 A6 1.79034 0.00000 0.00000 0.00000 0.00000 1.79034 A7 1.78701 -0.00000 0.00000 0.00000 0.00000 1.78701 A8 1.95473 -0.00000 0.00000 0.00000 0.00000 1.95474 A9 2.00678 0.00000 0.00000 -0.00000 -0.00000 2.00678 A10 2.12408 -0.00000 0.00000 -0.00000 -0.00000 2.12408 A11 2.15231 0.00000 0.00000 0.00000 0.00000 2.15231 A12 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A13 2.14307 0.00000 0.00000 -0.00000 -0.00000 2.14307 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94488 -0.00000 0.00000 0.00000 0.00000 1.94488 A16 1.90357 0.00000 0.00000 -0.00000 -0.00000 1.90357 A17 1.85871 0.00000 0.00000 0.00000 0.00000 1.85871 A18 1.93203 0.00000 0.00000 0.00000 0.00000 1.93203 A19 1.91832 -0.00000 0.00000 -0.00000 -0.00000 1.91832 A20 1.90455 -0.00000 0.00000 0.00000 0.00000 1.90455 A21 1.91323 -0.00000 0.00000 0.00000 0.00000 1.91323 A22 1.93146 -0.00000 0.00000 0.00000 0.00000 1.93146 A23 1.86668 -0.00000 0.00000 -0.00000 -0.00000 1.86668 A24 1.92012 0.00000 0.00000 -0.00000 -0.00000 1.92012 A25 1.90626 0.00000 0.00000 -0.00000 -0.00000 1.90626 A26 1.92525 -0.00000 0.00000 -0.00000 -0.00000 1.92525 A27 1.93770 -0.00000 0.00000 0.00000 0.00000 1.93770 A28 1.92766 0.00000 0.00000 0.00000 0.00000 1.92767 A29 1.88702 0.00000 0.00000 -0.00000 -0.00000 1.88702 A30 1.91087 0.00000 0.00000 -0.00000 -0.00000 1.91087 A31 1.91011 0.00000 0.00000 -0.00000 -0.00000 1.91011 A32 1.88964 -0.00000 0.00000 -0.00000 -0.00000 1.88964 A33 1.91705 -0.00000 0.00000 -0.00000 -0.00000 1.91705 A34 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A35 1.92856 -0.00000 0.00000 0.00000 0.00000 1.92856 A36 1.90015 0.00000 0.00000 0.00000 0.00000 1.90015 A37 1.89871 0.00000 0.00000 0.00000 0.00000 1.89871 A38 1.89408 -0.00000 0.00000 -0.00000 -0.00000 1.89408 A39 1.98777 0.00000 0.00000 -0.00000 -0.00000 1.98777 A40 2.13580 -0.00000 0.00000 -0.00000 -0.00000 2.13580 A41 2.15943 0.00000 0.00000 0.00000 0.00000 2.15943 A42 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A43 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A44 2.24687 0.00000 0.00000 0.00000 0.00000 2.24687 A45 1.99397 0.00000 0.00000 -0.00000 -0.00000 1.99397 A46 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A47 2.20435 -0.00000 0.00000 -0.00000 -0.00000 2.20435 A48 2.11088 -0.00000 0.00000 -0.00000 -0.00000 2.11087 A49 2.09071 0.00000 0.00000 0.00000 0.00000 2.09072 A50 2.08160 -0.00000 0.00000 -0.00000 -0.00000 2.08159 A51 2.10532 0.00000 0.00000 0.00000 0.00000 2.10532 A52 2.09789 0.00000 0.00000 -0.00000 -0.00000 2.09789 A53 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A54 2.08665 -0.00000 0.00000 0.00000 0.00000 2.08665 A55 2.10323 -0.00000 0.00000 -0.00000 -0.00000 2.10323 A56 2.09327 0.00000 0.00000 -0.00000 -0.00000 2.09327 A57 2.09026 -0.00000 0.00000 -0.00000 -0.00000 2.09026 A58 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A59 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A60 2.08711 0.00000 0.00000 0.00000 0.00000 2.08712 A61 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A62 2.10304 -0.00000 0.00000 -0.00000 -0.00000 2.10304 A63 2.10460 0.00000 0.00000 0.00000 0.00000 2.10460 A64 2.08331 0.00000 0.00000 0.00000 0.00000 2.08331 A65 2.09525 -0.00000 0.00000 -0.00000 -0.00000 2.09525 A66 2.10619 -0.00000 0.00000 -0.00000 -0.00000 2.10619 A67 2.12969 0.00000 0.00000 0.00000 0.00000 2.12969 A68 2.04686 -0.00000 0.00000 -0.00000 -0.00000 2.04686 A69 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A70 2.09456 -0.00000 0.00000 -0.00000 -0.00000 2.09456 A71 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A72 2.06855 -0.00000 0.00000 0.00000 0.00000 2.06855 A73 2.07361 0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.14102 -0.00000 0.00000 -0.00000 -0.00000 2.14102 A75 2.06273 0.00000 0.00000 0.00000 0.00000 2.06273 A76 2.09680 -0.00000 0.00000 -0.00000 -0.00000 2.09680 A77 2.12366 -0.00000 0.00000 -0.00000 -0.00000 2.12366 A78 2.07872 0.00000 0.00000 0.00000 0.00000 2.07872 A79 2.12408 -0.00000 0.00000 0.00000 0.00000 2.12408 A80 2.08038 -0.00000 0.00000 -0.00000 -0.00000 2.08038 A81 2.07886 0.00000 0.00000 0.00000 0.00000 2.07886 A82 2.05521 0.00000 0.00000 -0.00000 -0.00000 2.05521 A83 2.14905 -0.00000 0.00000 0.00000 0.00000 2.14905 A84 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 A85 3.14239 -0.00000 0.00000 0.00000 0.00000 3.14239 D1 -0.00043 -0.00000 0.00000 0.00000 0.00000 -0.00043 D2 3.12119 -0.00000 0.00000 -0.00001 -0.00001 3.12118 D3 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D4 -3.11190 -0.00000 0.00000 -0.00000 -0.00000 -3.11190 D5 1.22211 0.00000 0.00000 -0.00001 -0.00001 1.22209 D6 -0.89881 -0.00000 0.00000 -0.00001 -0.00001 -0.89882 D7 -2.99640 0.00000 0.00000 -0.00001 -0.00001 -2.99642 D8 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00661 D9 3.08373 -0.00000 0.00000 0.00000 0.00000 3.08373 D10 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 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D103 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D104 3.13583 0.00000 0.00000 0.00000 0.00000 3.13583 D105 -0.02050 0.00000 0.00000 -0.00000 -0.00000 -0.02050 D106 3.10838 -0.00000 0.00000 -0.00000 -0.00000 3.10838 D107 -3.13041 0.00000 0.00000 -0.00000 -0.00000 -3.13041 D108 -0.00154 -0.00000 0.00000 -0.00000 -0.00000 -0.00154 D109 3.14065 0.00000 0.00000 0.00000 0.00000 3.14065 D110 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D111 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D112 -3.13437 -0.00000 0.00000 0.00000 0.00000 -3.13437 D113 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00006 -0.00000 0.00000 -0.00000 -0.00000 -0.00006 D115 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D116 3.13938 -0.00000 0.00000 -0.00000 -0.00000 3.13938 D117 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D118 3.14050 -0.00000 0.00000 0.00000 0.00000 3.14050 D119 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D120 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D121 3.13044 -0.00000 0.00000 0.00000 0.00000 3.13044 D122 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D123 -0.01004 -0.00000 0.00000 0.00000 0.00000 -0.01003 D124 -3.13907 0.00000 0.00000 0.00000 0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.310785D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963050 7.943660 6.660944 2 9 0 -2.017628 10.800374 2.891125 3 9 0 2.343932 9.541027 -0.062673 4 8 0 1.107469 8.410676 4.434446 5 7 0 1.136145 11.165382 5.059628 6 7 0 2.178845 10.894602 5.869989 7 7 0 2.712405 12.542394 4.419271 8 7 0 -0.481840 7.355696 6.489845 9 7 0 3.710792 4.230004 12.044741 10 6 0 3.096920 11.744537 5.450736 11 6 0 1.473336 12.143696 4.199506 12 6 0 -0.086399 10.390980 5.135925 13 6 0 -0.045355 9.171869 4.179309 14 6 0 -1.329323 8.305117 4.363566 15 6 0 -1.300536 7.076319 3.444787 16 6 0 -1.461615 7.858346 5.796298 17 6 0 -2.194840 7.254279 8.033342 18 6 0 -0.875557 7.013308 7.768705 19 6 0 2.937359 4.702965 11.324596 20 6 0 0.107873 6.426483 8.697200 21 6 0 -0.142391 6.376790 10.074663 22 6 0 0.779890 5.809661 10.939792 23 6 0 1.975702 5.289832 10.430397 24 6 0 2.242073 5.342108 9.058063 25 6 0 1.310287 5.908314 8.200768 26 6 0 0.057529 9.665800 2.741239 27 6 0 1.171734 9.358327 1.961517 28 6 0 1.260272 9.850197 0.668264 29 6 0 0.278759 10.647970 0.102633 30 6 0 -0.837666 10.960969 0.871633 31 6 0 -0.925918 10.468049 2.162610 32 1 0 4.074867 11.795193 5.907740 33 1 0 0.791946 12.527171 3.452276 34 1 0 0.984172 7.984365 5.301529 35 1 0 -2.195667 8.924077 4.116271 36 1 0 -2.751492 7.048884 8.935547 37 1 0 -1.056075 6.799230 10.478829 38 1 0 0.585246 5.774262 12.005618 39 1 0 3.171135 4.938419 8.671756 40 1 0 1.505863 5.946589 7.135440 41 1 0 1.964092 8.743468 2.368315 42 1 0 0.391097 11.011739 -0.911547 43 1 0 -1.638644 11.580996 0.486644 44 1 0 -0.933320 11.037684 4.900442 45 1 0 -0.173310 10.049987 6.169141 46 1 0 -0.411210 6.478191 3.653661 47 1 0 -2.187146 6.460168 3.608859 48 1 0 -1.280115 7.382858 2.396576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823502 0.000000 3 F 8.713361 5.416095 0.000000 4 O 4.663102 4.225959 4.799022 0.000000 5 N 5.454091 3.844726 5.507744 2.824904 0.000000 6 N 5.981032 5.147125 6.087355 3.062437 1.348047 7 N 7.640958 5.267170 5.406644 4.432510 2.188793 8 N 2.555657 5.212987 7.462985 2.804202 4.379166 9 N 9.344340 12.640145 13.291530 9.064873 10.174482 10 C 7.254964 5.796693 5.984991 4.013152 2.081592 11 C 6.586388 3.962727 5.069318 3.758257 1.345588 12 C 4.073104 2.989377 5.801236 2.416401 1.449184 13 C 4.022431 2.863792 4.882559 1.404818 2.478910 14 C 2.842122 2.977945 5.883185 2.440107 3.839812 15 C 3.722888 3.832668 5.626652 2.925478 5.026486 16 C 1.734703 4.171896 7.186178 2.959713 4.269371 17 C 1.717227 6.248887 9.559034 5.019418 5.935921 18 C 2.539747 6.279887 8.836569 4.123386 5.350305 19 C 8.189419 11.526219 12.386642 8.035533 9.179163 20 C 3.984812 7.573585 9.562203 4.807004 6.061884 21 C 4.697306 8.642212 10.906869 6.124614 7.050947 22 C 6.072239 9.874936 11.722780 7.013710 7.961595 23 C 6.755950 10.156446 11.327523 6.815052 8.004506 24 C 6.293453 9.271939 10.041371 5.664033 7.149901 25 C 4.977459 7.949817 9.085675 4.526382 6.126488 26 C 5.239632 2.369810 3.620101 2.354710 2.964302 27 C 6.417347 3.621561 2.346224 2.649066 3.586782 28 C 7.575193 4.072908 1.343195 4.034810 4.585761 29 C 7.799619 3.615565 2.348954 4.945386 5.057136 30 C 6.865678 2.344451 3.607177 4.793869 4.634330 31 C 5.545940 1.353885 4.062410 3.678136 3.623685 32 H 8.058157 6.870817 6.612355 4.736139 3.122826 33 H 6.738257 3.345209 4.866270 4.243789 2.134601 34 H 4.174952 4.769775 5.748635 0.974052 3.193819 35 H 2.832924 2.247925 6.200980 3.357905 4.124845 36 H 2.453405 7.151732 10.636827 6.083253 6.861634 37 H 4.418429 8.631743 11.410554 6.619082 7.296358 38 H 6.772166 10.728967 12.764213 8.034055 8.809906 39 H 7.120608 9.731469 9.907498 5.854066 7.480890 40 H 4.917786 7.347682 8.089202 3.677746 5.628631 41 H 6.583546 4.512016 2.586519 2.261294 3.714072 42 H 8.832102 4.506323 2.587884 5.988185 6.019438 43 H 7.287403 2.556273 4.508229 5.759966 5.365107 44 H 4.097823 2.295516 6.132933 3.359039 2.079503 45 H 3.530033 3.835359 6.740256 2.708672 2.046900 46 H 4.207521 4.673683 5.548235 2.578858 5.132330 47 H 3.481092 4.402416 6.595643 3.916702 5.940373 48 H 4.618615 3.530994 4.882552 3.303011 5.218970 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470718 6.433685 0.000000 9 N 9.213648 11.324328 7.629220 0.000000 10 C 1.319479 1.359539 5.757533 10.016285 0.000000 11 C 2.201929 1.320056 5.656262 11.365758 2.088283 12 C 2.433889 3.602149 3.347001 10.005400 3.473433 13 C 3.282266 4.361566 2.971124 10.019765 4.255471 14 C 4.613240 5.856039 2.478041 10.050361 5.709919 15 C 5.706749 6.850642 3.165548 10.352494 6.719651 16 C 4.741016 6.423313 1.301393 8.886040 6.000178 17 C 6.087788 8.068873 2.308038 7.753326 7.405065 18 C 5.291402 7.393441 1.381205 6.860457 6.598339 19 C 8.286402 10.449438 6.488661 1.157800 9.171228 20 C 5.678568 7.904975 2.466499 5.386240 6.910544 21 C 6.593789 8.840135 3.731542 4.830830 7.790157 22 C 7.315505 9.569823 4.876907 3.508050 8.409585 23 C 7.228557 9.448599 5.082840 2.596128 8.229057 24 C 6.402968 8.578095 4.250880 3.509154 7.398288 25 C 5.572252 7.763805 2.869476 4.832730 6.694493 26 C 3.974797 4.258985 4.436163 11.377582 4.571698 27 C 4.318630 4.307262 5.220210 11.593875 4.644888 28 C 5.384469 4.840111 6.568736 12.923462 5.462036 29 C 6.077297 5.305171 7.225929 13.985102 6.143834 30 C 5.838433 5.262095 6.684976 13.814222 6.087949 31 C 4.854499 4.757397 5.348729 12.572542 5.350179 32 H 2.099379 2.151779 6.388392 9.748201 1.080648 33 H 3.230186 2.150226 6.131354 12.296061 3.149486 34 H 3.196853 4.953867 1.989097 8.185390 4.315653 35 H 5.108312 6.105178 3.321277 10.944462 6.143881 36 H 6.963865 8.968253 3.350659 7.705472 8.270247 37 H 6.962627 9.159891 4.068340 5.637023 8.184445 38 H 8.148827 10.386774 5.836383 3.486445 9.215160 39 H 6.656625 8.724362 4.893689 3.488569 7.530187 40 H 5.151418 7.234498 2.520583 5.648860 6.243868 41 H 4.115242 4.381579 4.989539 10.819221 4.448711 42 H 7.014200 6.012404 8.301161 14.995924 6.952490 43 H 6.635116 5.943187 7.431674 14.705209 6.862544 44 H 3.262831 3.973284 4.035724 10.906571 4.128595 45 H 2.517042 4.195413 2.730795 9.136801 3.752600 46 H 5.578995 6.864233 2.969670 9.615377 6.578058 47 H 6.621086 7.852123 3.465562 10.532019 7.696649 48 H 6.030037 6.830251 4.170472 11.310913 6.892791 11 12 13 14 15 11 C 0.000000 12 C 2.526196 0.000000 13 C 3.337452 1.550170 0.000000 14 C 4.755682 2.547984 1.560059 0.000000 15 C 5.826000 3.914211 2.550751 1.534577 0.000000 16 C 5.433959 2.956611 2.519085 1.506594 2.483368 17 C 7.215276 4.762294 4.811549 3.914158 4.678278 18 C 6.676628 4.354649 4.269939 3.670101 4.345209 19 C 10.405515 8.932876 8.939956 8.923901 9.256563 20 C 7.401369 5.332697 5.288852 4.937123 5.476655 21 C 8.389592 6.364589 6.525112 6.143605 6.766528 22 C 9.275361 7.444717 7.595367 7.343216 7.880844 23 C 9.276413 7.635798 7.630923 7.538009 7.919850 24 C 8.393934 6.804120 6.610721 6.600954 6.860499 25 C 7.410579 5.606986 5.353568 5.237970 5.549774 26 C 3.204844 2.506217 1.524008 2.531159 3.007446 27 C 3.585783 3.567371 2.536667 3.624139 3.676925 28 C 4.216065 4.697442 3.806866 4.769543 4.686279 29 C 4.522010 5.053059 4.347782 5.121566 5.140122 30 C 4.220701 4.367319 3.843092 4.414621 4.682507 31 C 3.565552 3.090523 2.553928 3.112109 3.645291 32 H 3.131690 4.459109 5.181268 6.615919 7.564977 33 H 1.081526 2.858229 3.533794 4.812066 5.838692 34 H 4.330562 2.639193 1.931183 2.516926 3.080897 35 H 4.882055 2.764147 2.165460 1.093078 2.160176 36 H 8.138573 5.719218 5.869586 4.950120 5.679302 37 H 8.625029 6.510573 6.806975 6.303871 7.043741 38 H 10.114039 8.304088 8.555262 8.274766 8.862243 39 H 8.648674 7.269391 6.960603 7.081616 7.203310 40 H 6.857471 5.126984 4.641920 4.613482 4.772116 41 H 3.893026 3.818176 2.738815 3.875534 3.820468 42 H 5.345599 6.097972 5.430694 6.173530 6.109566 43 H 4.877130 5.043948 4.688095 5.085036 5.399726 44 H 2.739812 1.091309 2.188556 2.812824 4.236294 45 H 3.312782 1.091497 2.178737 2.764243 4.187534 46 H 5.995616 4.196728 2.768765 2.164383 1.091919 47 H 6.786051 4.711300 3.502286 2.170087 1.092080 48 H 5.787714 4.240022 2.811287 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737537 6.609163 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715906 3.024819 2.502026 3.721408 1.400894 22 C 5.973021 4.402658 3.774264 2.455102 2.421011 23 C 6.315638 5.195994 4.264347 1.438328 2.790114 24 C 5.539663 4.938892 3.764966 2.455422 2.420930 25 C 4.155423 3.758401 2.487088 3.722705 1.400266 26 C 3.861098 6.236582 5.760363 10.324591 6.780058 27 C 4.887742 7.254510 6.588926 10.604579 7.422732 28 C 6.137824 8.539377 7.938889 11.952574 8.804184 29 C 6.574856 8.973961 8.562235 12.974733 9.576885 30 C 5.853880 8.177503 7.947016 12.754523 9.093685 31 C 4.505687 6.812046 6.585292 11.493611 7.752667 32 H 6.794396 8.027908 7.129959 8.996441 7.234720 33 H 5.689544 7.596739 7.198250 11.304619 8.074378 34 H 2.498510 4.254638 3.238595 7.131610 3.837379 35 H 2.120639 4.258131 4.328280 9.804372 5.703437 36 H 3.489110 1.079825 2.209507 6.601055 2.936011 37 H 4.817912 2.735738 2.724553 4.588809 2.160536 38 H 6.862120 5.069350 4.649797 2.672808 3.405717 39 H 6.185192 5.879156 4.636419 2.673509 3.405666 40 H 3.775452 4.026349 2.685158 4.598348 2.150295 41 H 4.926457 7.183797 6.342024 9.873595 6.990619 42 H 7.640133 10.040748 9.640469 14.000260 10.650484 43 H 6.487056 8.716793 8.629860 13.627484 9.850511 44 H 3.345123 5.071553 4.942254 9.817361 6.063219 45 H 2.569442 3.921455 3.503309 8.052678 4.427180 46 H 2.756642 4.792208 4.175590 8.556143 5.070444 47 H 2.695587 4.495189 4.396652 9.427667 5.582066 48 H 3.437607 5.711951 5.400000 10.231249 6.522195 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428474 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039693 9.088889 9.052715 7.960453 6.744966 27 C 8.742977 9.662091 9.429791 8.224149 7.130922 28 C 10.124839 11.048122 10.798519 9.574734 8.501739 29 C 10.856414 11.878736 11.758060 10.592757 9.439713 30 C 10.305041 11.424548 11.465026 10.395866 9.157470 31 C 8.941639 10.082127 10.177900 9.157440 7.889940 32 H 8.031662 8.485577 8.196380 7.411206 6.896102 33 H 9.086043 10.059224 10.122970 9.227830 8.162483 34 H 5.161032 6.046576 5.877834 4.761868 3.580772 35 H 6.797578 8.069323 8.395014 7.546215 6.170062 36 H 2.925185 4.245390 5.260724 5.278616 4.282389 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875114 3.408974 2.155312 1.084138 2.150646 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332241 9.136727 8.770684 7.509944 6.517904 42 H 11.935836 12.948630 12.801988 11.617399 10.484472 43 H 11.011478 12.183018 12.309365 11.289505 10.019143 44 H 7.008714 8.169520 8.490031 7.733597 6.498951 45 H 5.361570 6.453531 6.740596 6.028604 4.845826 46 H 6.427426 7.413053 7.282424 6.126839 4.895354 47 H 6.781932 7.935304 8.076656 7.110687 5.798466 48 H 7.826852 8.927772 8.917589 7.806785 6.524808 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540763 5.471670 6.257561 7.030351 7.084581 33 H 3.038485 3.522524 3.890533 3.874902 3.430502 34 H 3.200153 3.616440 5.002470 5.883954 5.639436 35 H 2.741853 4.021310 4.968900 5.020346 4.064575 36 H 7.287544 8.328405 9.606746 10.007807 9.164816 37 H 8.326322 9.168245 10.531906 11.147197 10.472153 38 H 10.062369 10.680518 12.066669 12.865769 12.364960 39 H 8.198397 8.280128 9.582946 10.695545 10.638774 40 H 5.936262 6.206536 7.557965 8.548049 8.358912 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874755 3.381178 2.166665 1.083613 44 H 2.743357 3.986073 4.912566 4.963868 4.030675 45 H 3.457080 4.471201 5.688122 6.112648 5.416166 46 H 3.348594 3.696519 4.803840 5.520228 5.293094 47 H 4.008417 4.732350 5.658982 5.992661 5.437896 48 H 2.668316 3.178572 3.940608 4.284065 3.914600 31 32 33 34 35 31 C 0.000000 32 H 6.387109 0.000000 33 H 2.975614 4.164453 0.000000 34 H 4.435081 4.943915 4.908541 0.000000 35 H 2.795157 7.125467 4.727474 3.521260 0.000000 36 H 7.803594 8.848403 8.522549 5.294940 5.201030 37 H 9.090471 8.495944 9.251860 5.689603 6.804101 38 H 11.009090 9.252739 10.899732 7.070255 8.938491 39 H 9.472678 7.447943 9.512763 5.041729 8.089530 40 H 7.147461 6.504860 7.574922 2.790685 5.628690 41 H 3.371744 5.127956 4.106740 3.184372 4.515703 42 H 3.388299 7.790163 4.636828 6.936789 6.027324 43 H 2.134360 7.878983 3.949429 6.557289 4.532514 44 H 2.796473 5.164340 2.700425 3.627727 2.583753 45 H 4.097986 4.600118 3.801252 2.521767 3.093845 46 H 4.290353 7.312747 6.170762 2.632702 3.062786 47 H 4.443584 8.541671 6.760771 3.904557 2.515629 48 H 3.114257 7.776427 5.645520 3.731965 2.484138 36 37 38 39 40 36 H 0.000000 37 H 2.306184 0.000000 38 H 4.709971 2.464869 0.000000 39 H 6.292946 4.959580 4.301173 0.000000 40 H 4.751895 4.297531 4.959421 2.479880 0.000000 41 H 8.260562 8.870282 10.178163 7.461147 5.545989 42 H 11.070020 12.230298 13.939943 11.681333 9.573529 43 H 9.652069 11.092720 13.090096 11.586797 9.265040 44 H 5.958049 7.006993 8.971799 8.262590 6.071580 45 H 4.827695 5.469927 7.274730 6.601252 4.537756 46 H 5.805250 6.863077 8.440593 6.354948 4.010056 47 H 5.388755 6.970708 8.869171 7.527272 5.132139 48 H 6.710785 8.106394 9.919720 8.072596 5.681671 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529593 0.000000 44 H 4.479966 5.961038 4.502698 0.000000 45 H 4.552116 7.167961 6.064814 1.778414 0.000000 46 H 3.525004 6.483663 6.129863 4.755633 4.375153 47 H 4.897467 6.913625 6.022621 4.918731 4.847410 48 H 3.518088 5.187042 4.626094 4.443801 4.750878 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775862 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361365 0.0722604 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9195655133 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000040 -0.000018 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2029. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2365 53. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2029. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2391 71. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 A.U. after 3 cycles NFock= 3 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 0.000000358 -0.000003339 -0.000001557 2 9 -0.000000983 -0.000001485 -0.000000355 3 9 0.000001510 0.000003411 0.000001010 4 8 0.000000627 0.000000894 0.000000447 5 7 -0.000002505 0.000001288 0.000000867 6 7 -0.000002125 0.000001532 0.000001679 7 7 -0.000003389 0.000002571 0.000002246 8 7 0.000000736 -0.000001181 -0.000001007 9 7 0.000001212 0.000001198 0.000000070 10 6 -0.000002867 0.000002489 0.000001992 11 6 -0.000002680 0.000001165 0.000001338 12 6 -0.000001746 -0.000000632 0.000000308 13 6 -0.000000163 0.000000396 -0.000000151 14 6 0.000000562 -0.000001407 -0.000000679 15 6 0.000002257 -0.000000895 -0.000001081 16 6 0.000000091 -0.000001468 -0.000001087 17 6 0.000000034 -0.000002917 -0.000001454 18 6 0.000000310 -0.000001875 -0.000000496 19 6 0.000001258 0.000000581 0.000000298 20 6 0.000000663 -0.000001167 -0.000000665 21 6 0.000000085 -0.000001697 -0.000000881 22 6 0.000000165 -0.000001122 -0.000000551 23 6 0.000000749 0.000000174 -0.000000359 24 6 0.000001471 0.000000685 -0.000000271 25 6 0.000001210 0.000000096 -0.000000338 26 6 0.000000138 0.000000536 0.000000163 27 6 0.000000607 0.000001846 0.000000624 28 6 0.000000594 0.000002205 0.000001072 29 6 0.000000323 0.000001485 0.000000465 30 6 -0.000000411 0.000000245 0.000000200 31 6 -0.000000359 -0.000000318 0.000000286 32 1 -0.000003206 0.000003328 0.000002500 33 1 -0.000002787 0.000000964 0.000001419 34 1 0.000000662 0.000000638 0.000000134 35 1 0.000000171 -0.000002014 -0.000000906 36 1 -0.000000037 -0.000003835 -0.000001712 37 1 -0.000000470 -0.000002693 -0.000001064 38 1 -0.000000159 -0.000001630 -0.000000676 39 1 0.000001973 0.000001627 0.000000139 40 1 0.000001665 0.000000578 -0.000000292 41 1 0.000001068 0.000002433 0.000000694 42 1 0.000000332 0.000001893 0.000000715 43 1 -0.000000782 -0.000000379 0.000000023 44 1 -0.000002037 -0.000000990 0.000000186 45 1 -0.000001672 -0.000000642 0.000000246 46 1 0.000002569 -0.000000176 -0.000000933 47 1 0.000002653 -0.000001776 -0.000001642 48 1 0.000002327 -0.000000623 -0.000000965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003835 RMS 0.000001445 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 0.000000107 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= 2.09D-11 DEPred=-2.31D-11 R=-9.05D-01 Trust test=-9.05D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00204 0.00307 0.00342 0.00554 0.00700 Eigenvalues --- 0.00862 0.01022 0.01317 0.01495 0.01648 Eigenvalues --- 0.01750 0.01832 0.01930 0.02101 0.02112 Eigenvalues --- 0.02153 0.02162 0.02195 0.02200 0.02205 Eigenvalues --- 0.02212 0.02220 0.02227 0.02234 0.02243 Eigenvalues --- 0.02268 0.02276 0.02287 0.02338 0.02474 Eigenvalues --- 0.02491 0.02807 0.03203 0.03739 0.04586 Eigenvalues --- 0.04886 0.05168 0.05396 0.05508 0.05599 Eigenvalues --- 0.05668 0.06044 0.06678 0.06824 0.07035 Eigenvalues --- 0.07976 0.08247 0.08717 0.09532 0.12767 Eigenvalues --- 0.15027 0.15688 0.15949 0.15984 0.15987 Eigenvalues --- 0.16002 0.16005 0.16005 0.16012 0.16014 Eigenvalues --- 0.16048 0.16089 0.16276 0.17225 0.17754 Eigenvalues --- 0.18969 0.20197 0.21973 0.22034 0.22218 Eigenvalues --- 0.22971 0.22995 0.23458 0.23813 0.24209 Eigenvalues --- 0.24499 0.24660 0.24961 0.24975 0.25001 Eigenvalues --- 0.25176 0.25733 0.25913 0.26423 0.28041 Eigenvalues --- 0.29380 0.29564 0.30240 0.31245 0.31700 Eigenvalues --- 0.33340 0.34317 0.34531 0.34644 0.34686 Eigenvalues --- 0.34770 0.35022 0.35045 0.35456 0.35492 Eigenvalues --- 0.35517 0.35549 0.35571 0.35601 0.35704 Eigenvalues --- 0.35759 0.35879 0.36119 0.36500 0.38192 Eigenvalues --- 0.38528 0.39954 0.40565 0.42587 0.42705 Eigenvalues --- 0.43315 0.44137 0.45838 0.46290 0.46714 Eigenvalues --- 0.46977 0.47136 0.47388 0.47807 0.47862 Eigenvalues --- 0.48120 0.49497 0.50525 0.52619 0.52842 Eigenvalues --- 0.53515 0.54115 0.54491 0.56867 0.60117 Eigenvalues --- 0.65158 0.68757 1.31058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-2.46612106D-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: 0.34316 0.65684 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002377 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 -0.00000 -0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 0.00000 -0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 -0.00000 -0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 0.00000 0.00000 0.00000 0.00000 2.65472 R6 1.84069 0.00000 -0.00000 0.00000 -0.00000 1.84069 R7 2.54744 0.00000 0.00000 0.00000 0.00000 2.54744 R8 2.54279 -0.00000 -0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 0.00000 -0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 -0.00000 0.00000 0.00000 0.00000 2.56916 R12 2.49454 -0.00000 0.00000 -0.00000 0.00000 2.49454 R13 2.45928 0.00000 0.00000 -0.00000 0.00000 2.45928 R14 2.61010 0.00000 -0.00000 0.00000 0.00000 2.61010 R15 2.18792 -0.00000 -0.00000 -0.00000 -0.00000 2.18792 R16 2.04213 -0.00000 0.00000 0.00000 0.00000 2.04213 R17 2.04379 -0.00000 -0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 -0.00000 -0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 -0.00000 0.00000 -0.00000 0.00000 2.06227 R20 2.06263 0.00000 0.00000 -0.00000 0.00000 2.06263 R21 2.94808 0.00000 0.00000 0.00000 0.00000 2.94809 R22 2.87996 -0.00000 -0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 0.00000 -0.00000 0.00000 -0.00000 2.89993 R24 2.84705 -0.00000 -0.00000 -0.00000 -0.00000 2.84705 R25 2.06562 -0.00000 -0.00000 -0.00000 -0.00000 2.06562 R26 2.06343 -0.00000 -0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 -0.00000 0.00000 0.00000 0.00000 2.06373 R28 2.06416 -0.00000 0.00000 -0.00000 0.00000 2.06416 R29 2.58320 -0.00000 0.00000 -0.00000 0.00000 2.58320 R30 2.04057 -0.00000 -0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 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 0.000024 0.000004 NO Predicted change in Energy=-4.973780D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963035 7.943702 6.660958 2 9 0 -2.017636 10.800357 2.891115 3 9 0 2.343944 9.541037 -0.062666 4 8 0 1.107476 8.410691 4.434454 5 7 0 1.136130 11.165399 5.059624 6 7 0 2.178829 10.894630 5.869991 7 7 0 2.712385 12.542414 4.419264 8 7 0 -0.481837 7.355690 6.489845 9 7 0 3.710778 4.229952 12.044727 10 6 0 3.096901 11.744566 5.450735 11 6 0 1.473320 12.143708 4.199496 12 6 0 -0.086409 10.390988 5.135921 13 6 0 -0.045353 9.171875 4.179311 14 6 0 -1.329316 8.305112 4.363567 15 6 0 -1.300514 7.076309 3.444797 16 6 0 -1.461609 7.858352 5.796302 17 6 0 -2.194828 7.254318 8.033356 18 6 0 -0.875551 7.013319 7.768710 19 6 0 2.937348 4.702924 11.324586 20 6 0 0.107874 6.426482 8.697202 21 6 0 -0.142379 6.376802 10.074668 22 6 0 0.779897 5.809661 10.939793 23 6 0 1.975695 5.289804 10.430391 24 6 0 2.242055 5.342066 9.058055 25 6 0 1.310274 5.908285 8.200764 26 6 0 0.057531 9.665800 2.741238 27 6 0 1.171742 9.358334 1.961521 28 6 0 1.260279 9.850199 0.668267 29 6 0 0.278761 10.647962 0.102630 30 6 0 -0.837669 10.960954 0.871625 31 6 0 -0.925921 10.468039 2.162604 32 1 0 4.074847 11.795230 5.907743 33 1 0 0.791931 12.527174 3.452261 34 1 0 0.984177 7.984377 5.301536 35 1 0 -2.195664 8.924064 4.116263 36 1 0 -2.751477 7.048939 8.935566 37 1 0 -1.056052 6.799264 10.478838 38 1 0 0.585262 5.774272 12.005620 39 1 0 3.171107 4.938356 8.671743 40 1 0 1.505841 5.946549 7.135434 41 1 0 1.964104 8.743483 2.368324 42 1 0 0.391098 11.011728 -0.911552 43 1 0 -1.638651 11.580973 0.486631 44 1 0 -0.933334 11.037686 4.900433 45 1 0 -0.173320 10.050000 6.169139 46 1 0 -0.411186 6.478186 3.653683 47 1 0 -2.187121 6.460154 3.608865 48 1 0 -1.280085 7.382841 2.396584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823482 0.000000 3 F 8.713358 5.416095 0.000000 4 O 4.663095 4.225958 4.799023 0.000000 5 N 5.454059 3.844727 5.507742 2.824903 0.000000 6 N 5.981000 5.147126 6.087355 3.062436 1.348047 7 N 7.640926 5.267172 5.406636 4.432506 2.188793 8 N 2.555656 5.212990 7.462987 2.804206 4.379181 9 N 9.344340 12.640157 13.291532 9.064878 10.174522 10 C 7.254931 5.796695 5.984987 4.013149 2.081592 11 C 6.586356 3.962729 5.069310 3.758253 1.345588 12 C 4.073074 2.989377 5.801235 2.416401 1.449184 13 C 4.022418 2.863791 4.882559 1.404818 2.478910 14 C 2.842123 2.977943 5.883186 2.440107 3.839812 15 C 3.722907 3.832670 5.626655 2.925476 5.026485 16 C 1.734703 4.171891 7.186178 2.959713 4.269368 17 C 1.717227 6.248875 9.559032 5.019413 5.935901 18 C 2.539747 6.279885 8.836569 4.123385 5.350306 19 C 8.189419 11.526231 12.386645 8.035539 9.179200 20 C 3.984812 7.573588 9.562204 4.807007 6.061899 21 C 4.697306 8.642214 10.906865 6.124610 7.050950 22 C 6.072240 9.874941 11.722777 7.013708 7.961609 23 C 6.755950 10.156455 11.327525 6.815057 8.004537 24 C 6.293453 9.271950 10.041378 5.664046 7.149945 25 C 4.977459 7.949826 9.085682 4.526395 6.126527 26 C 5.239622 2.369810 3.620101 2.354711 2.964302 27 C 6.417341 3.621561 2.346225 2.649067 3.586781 28 C 7.575187 4.072907 1.343195 4.034811 4.585759 29 C 7.799611 3.615565 2.348954 4.945387 5.057136 30 C 6.865666 2.344451 3.607177 4.793869 4.634331 31 C 5.545926 1.353885 4.062410 3.678136 3.623685 32 H 8.058125 6.870819 6.612351 4.736135 3.122827 33 H 6.738228 3.345212 4.866259 4.243785 2.134601 34 H 4.174945 4.769775 5.748636 0.974052 3.193824 35 H 2.832921 2.247923 6.200979 3.357905 4.124847 36 H 2.453406 7.151717 10.636825 6.083247 6.861607 37 H 4.418431 8.631740 11.410547 6.619072 7.296346 38 H 6.772167 10.728971 12.764208 8.034050 8.809913 39 H 7.120607 9.731483 9.907510 5.854084 7.480949 40 H 4.917784 7.347693 8.089215 3.677769 5.628682 41 H 6.583544 4.512016 2.586519 2.261295 3.714070 42 H 8.832095 4.506323 2.587884 5.988186 6.019438 43 H 7.287389 2.556273 4.508229 5.759966 5.365108 44 H 4.097789 2.295516 6.132932 3.359039 2.079503 45 H 3.529998 3.835359 6.740256 2.708672 2.046900 46 H 4.207537 4.673687 5.548246 2.578858 5.132331 47 H 3.481124 4.402414 6.595644 3.916702 5.940373 48 H 4.618633 3.531000 4.882551 3.303004 5.218968 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470733 6.433698 0.000000 9 N 9.213694 11.324377 7.629219 0.000000 10 C 1.319479 1.359539 5.757546 10.016337 0.000000 11 C 2.201929 1.320056 5.656275 11.365799 2.088283 12 C 2.433889 3.602149 3.347015 10.005428 3.473433 13 C 3.282266 4.361564 2.971130 10.019775 4.255470 14 C 4.613241 5.856038 2.478040 10.050358 5.709918 15 C 5.706747 6.850639 3.165534 10.352468 6.719647 16 C 4.741012 6.423309 1.301393 8.886039 6.000174 17 C 6.087766 8.068852 2.308039 7.753327 7.405043 18 C 5.291403 7.393441 1.381205 6.860457 6.598339 19 C 8.286445 10.449483 6.488661 1.157800 9.171276 20 C 5.678584 7.904990 2.466499 5.386240 6.910561 21 C 6.593791 8.840138 3.731542 4.830830 7.790159 22 C 7.315518 9.569837 4.876907 3.508051 8.409599 23 C 7.228595 9.448636 5.082839 2.596128 8.229096 24 C 6.403023 8.578147 4.250879 3.509153 7.398346 25 C 5.572300 7.763848 2.869475 4.832730 6.694540 26 C 3.974798 4.258982 4.436167 11.377590 4.571696 27 C 4.318630 4.307255 5.220213 11.593880 4.644884 28 C 5.384469 4.840105 6.568738 12.923466 5.462033 29 C 6.077298 5.305168 7.225931 13.985109 6.143833 30 C 5.838435 5.262095 6.684979 13.814231 6.087950 31 C 4.854500 4.757396 5.348732 12.572552 5.350180 32 H 2.099379 2.151779 6.388405 9.748259 1.080648 33 H 3.230186 2.150226 6.131365 12.296098 3.149486 34 H 3.196858 4.953868 1.989101 8.185395 4.315655 35 H 5.108315 6.105180 3.321278 10.944464 6.143882 36 H 6.963835 8.968224 3.350659 7.705473 8.270217 37 H 6.962610 9.159876 4.068341 5.637024 8.184427 38 H 8.148832 10.386780 5.836383 3.486446 9.215165 39 H 6.656698 8.724431 4.893688 3.488567 7.530265 40 H 5.151481 7.234554 2.520581 5.648859 6.243931 41 H 4.115241 4.381570 4.989542 10.819224 4.448706 42 H 7.014201 6.012401 8.301162 14.995930 6.952489 43 H 6.635117 5.943188 7.431676 14.705220 6.862546 44 H 3.262831 3.973286 4.035737 10.906601 4.128596 45 H 2.517041 4.195413 2.730813 9.136833 3.752600 46 H 5.578994 6.864231 2.969650 9.615340 6.578056 47 H 6.621086 7.852120 3.465548 10.531989 7.696647 48 H 6.030034 6.830246 4.170459 11.310884 6.892786 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337449 1.550170 0.000000 14 C 4.755681 2.547985 1.560060 0.000000 15 C 5.825998 3.914211 2.550751 1.534577 0.000000 16 C 5.433955 2.956607 2.519084 1.506594 2.483369 17 C 7.215256 4.762275 4.811542 3.914158 4.678286 18 C 6.676629 4.354650 4.269939 3.670100 4.345203 19 C 10.405554 8.932903 8.939966 8.923899 9.256539 20 C 7.401383 5.332709 5.288857 4.937121 5.476641 21 C 8.389596 6.364593 6.525111 6.143604 6.766518 22 C 9.275375 7.444728 7.595370 7.343215 7.880829 23 C 9.276445 7.635821 7.630932 7.538006 7.919828 24 C 8.393978 6.804153 6.610735 6.600951 6.860471 25 C 7.410616 5.607015 5.353581 5.237967 5.549749 26 C 3.204840 2.506216 1.524008 2.531159 3.007448 27 C 3.585775 3.567370 2.536667 3.624140 3.676927 28 C 4.216058 4.697441 3.806866 4.769543 4.686283 29 C 4.522006 5.053059 4.347782 5.121566 5.140125 30 C 4.220699 4.367319 3.843092 4.414620 4.682511 31 C 3.565551 3.090523 2.553927 3.112108 3.645294 32 H 3.131690 4.459109 5.181266 6.615918 7.564973 33 H 1.081526 2.858230 3.533791 4.812065 5.838691 34 H 4.330564 2.639197 1.931185 2.516924 3.080889 35 H 4.882057 2.764150 2.165461 1.093078 2.160176 36 H 8.138546 5.719195 5.869576 4.950120 5.679313 37 H 8.625018 6.510565 6.806970 6.303871 7.043738 38 H 10.114046 8.304094 8.555262 8.274765 8.862231 39 H 8.648732 7.269432 6.960621 7.081612 7.203277 40 H 6.857519 5.127022 4.641939 4.613478 4.772084 41 H 3.893018 3.818176 2.738816 3.875536 3.820470 42 H 5.345595 6.097971 5.430693 6.173530 6.109570 43 H 4.877130 5.043948 4.688095 5.085035 5.399729 44 H 2.739814 1.091309 2.188556 2.812825 4.236296 45 H 3.312783 1.091497 2.178737 2.764244 4.187534 46 H 5.995616 4.196728 2.768768 2.164384 1.091919 47 H 6.786048 4.711300 3.502286 2.170086 1.092080 48 H 5.787710 4.240022 2.811285 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737537 6.609163 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715906 3.024820 2.502026 3.721409 1.400894 22 C 5.973021 4.402658 3.774264 2.455102 2.421011 23 C 6.315638 5.195994 4.264347 1.438328 2.790114 24 C 5.539662 4.938892 3.764966 2.455422 2.420930 25 C 4.155422 3.758400 2.487087 3.722705 1.400266 26 C 3.861097 6.236576 5.760362 10.324599 6.780061 27 C 4.887743 7.254506 6.588927 10.604584 7.422734 28 C 6.137823 8.539374 7.938889 11.952579 8.804186 29 C 6.574854 8.973955 8.562234 12.974739 9.576887 30 C 5.853878 8.177495 7.947015 12.754532 9.093688 31 C 4.505684 6.812038 6.585291 11.493620 7.752670 32 H 6.794392 8.027885 7.129959 8.996494 7.234737 33 H 5.689540 7.596721 7.198251 11.304654 8.074391 34 H 2.498509 4.254633 3.238595 7.131616 3.837382 35 H 2.120639 4.258130 4.328281 9.804374 5.703438 36 H 3.489110 1.079825 2.209507 6.601056 2.936011 37 H 4.817913 2.735739 2.724553 4.588809 2.160536 38 H 6.862121 5.069351 4.649798 2.672808 3.405716 39 H 6.185191 5.879156 4.636419 2.673509 3.405666 40 H 3.775450 4.026348 2.685157 4.598349 2.150295 41 H 4.926459 7.183795 6.342025 9.873599 6.990621 42 H 7.640131 10.040743 9.640468 14.000267 10.650486 43 H 6.487053 8.716784 8.629859 13.627494 9.850513 44 H 3.345119 5.071533 4.942255 9.817389 6.063231 45 H 2.569438 3.921433 3.503311 8.052708 4.427195 46 H 2.756640 4.792212 4.175578 8.556109 5.070423 47 H 2.695590 4.495206 4.396648 9.427640 5.582053 48 H 3.437608 5.711959 5.399994 10.231223 6.522181 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428475 1.398923 0.000000 25 C 2.416863 2.791650 2.407601 1.387000 0.000000 26 C 8.039692 9.088890 9.052721 7.960464 6.744976 27 C 8.742974 9.662090 9.429795 8.224158 7.130931 28 C 10.124836 11.048121 10.798523 9.574743 8.501747 29 C 10.856413 11.878737 11.758065 10.592766 9.439721 30 C 10.305041 11.424550 11.465033 10.395876 9.157478 31 C 8.941639 10.082130 10.177907 9.157451 7.889949 32 H 8.031663 8.485592 8.196423 7.411270 6.896154 33 H 9.086048 10.059238 10.122999 9.227869 8.162515 34 H 5.161028 6.046575 5.877839 4.761880 3.580785 35 H 6.797581 8.069327 8.395016 7.546215 6.170063 36 H 2.925186 4.245390 5.260724 5.278616 4.282388 37 H 1.084723 2.136002 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332237 9.136725 8.770688 7.509953 6.517913 42 H 11.935835 12.948631 12.801993 11.617408 10.484479 43 H 11.011479 12.183021 12.309373 11.289515 10.019151 44 H 7.008719 8.169533 8.490055 7.733628 6.498978 45 H 5.361575 6.453545 6.740623 6.028641 4.845860 46 H 6.427409 7.413030 7.282392 6.126802 4.895320 47 H 6.781926 7.935291 8.076631 7.110654 5.798436 48 H 7.826842 8.927757 8.917565 7.806756 6.524782 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540762 5.471668 6.257559 7.030351 7.084582 33 H 3.038479 3.522515 3.890523 3.874895 3.430499 34 H 3.200153 3.616440 5.002470 5.883954 5.639437 35 H 2.741852 4.021309 4.968898 5.020344 4.064572 36 H 7.287536 8.328401 9.606742 10.007800 9.164806 37 H 8.326316 9.168238 10.531899 11.147192 10.472148 38 H 10.062368 10.680515 12.066666 12.865767 12.364961 39 H 8.198412 8.280142 9.582959 10.695558 10.638788 40 H 5.936277 6.206551 7.557979 8.548060 8.358923 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166665 1.083613 44 H 2.743356 3.986072 4.912565 4.963867 4.030674 45 H 3.457080 4.471201 5.688121 6.112648 5.416166 46 H 3.348602 3.696529 4.803850 5.520238 5.293103 47 H 4.008417 4.732351 5.658983 5.992661 5.437895 48 H 2.668316 3.178571 3.940608 4.284068 3.914604 31 32 33 34 35 31 C 0.000000 32 H 6.387110 0.000000 33 H 2.975612 4.164453 0.000000 34 H 4.435081 4.943918 4.908542 0.000000 35 H 2.795155 7.125468 4.727475 3.521260 0.000000 36 H 7.803583 8.848372 8.522525 5.294935 5.201029 37 H 9.090467 8.495923 9.251852 5.689594 6.804105 38 H 11.009091 9.252743 10.899741 7.070251 8.938495 39 H 9.472693 7.448031 9.512814 5.041746 8.089530 40 H 7.147473 6.504928 7.574962 2.790709 5.628688 41 H 3.371744 5.127951 4.106730 3.184373 4.515703 42 H 3.388299 7.790164 4.636821 6.936790 6.027321 43 H 2.134360 7.878986 3.949429 6.557289 4.532511 44 H 2.796473 5.164341 2.700428 3.627730 2.583757 45 H 4.097985 4.600117 3.801253 2.521772 3.093849 46 H 4.290360 7.312744 6.170763 2.632692 3.062786 47 H 4.443583 8.541669 6.760769 3.904551 2.515626 48 H 3.114262 7.776420 5.645518 3.731954 2.484140 36 37 38 39 40 36 H 0.000000 37 H 2.306186 0.000000 38 H 4.709972 2.464870 0.000000 39 H 6.292945 4.959580 4.301173 0.000000 40 H 4.751894 4.297530 4.959422 2.479881 0.000000 41 H 8.260560 8.870274 10.178158 7.461162 5.546006 42 H 11.070014 12.230293 13.939942 11.681345 9.573540 43 H 9.652057 11.092716 13.090098 11.586811 9.265049 44 H 5.958023 7.006988 8.971808 8.262629 6.071612 45 H 4.827668 5.469918 7.274738 6.601297 4.537799 46 H 5.805257 6.863067 8.440573 6.354906 4.010015 47 H 5.388776 6.970713 8.869162 7.527231 5.132100 48 H 6.710796 8.106392 9.919707 8.072561 5.681639 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529593 0.000000 44 H 4.479965 5.961037 4.502697 0.000000 45 H 4.552116 7.167961 6.064814 1.778415 0.000000 46 H 3.525013 6.483674 6.129871 4.755635 4.375151 47 H 4.897469 6.913625 6.022620 4.918732 4.847410 48 H 3.518083 5.187045 4.626100 4.443804 4.750877 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361370 0.0722601 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9195711190 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000025 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1098. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2347 854. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1098. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 3022 2456. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 -0.000000087 -0.000003411 -0.000001526 2 9 -0.000001008 -0.000001417 -0.000000311 3 9 0.000001330 0.000003422 0.000001136 4 8 0.000000554 0.000001000 0.000000280 5 7 -0.000002215 0.000000803 0.000001160 6 7 -0.000002386 0.000001583 0.000001346 7 7 -0.000003176 0.000002489 0.000002142 8 7 0.000000632 -0.000000959 -0.000000592 9 7 0.000001207 0.000001252 0.000000158 10 6 -0.000002986 0.000002542 0.000002076 11 6 -0.000002842 0.000001400 0.000001570 12 6 -0.000001548 -0.000000254 0.000000361 13 6 -0.000000095 -0.000000012 0.000000048 14 6 0.000000653 -0.000001183 -0.000000782 15 6 0.000002158 -0.000000911 -0.000001076 16 6 0.000000623 -0.000001820 -0.000000862 17 6 0.000000124 -0.000003106 -0.000001414 18 6 0.000000469 -0.000001755 -0.000001060 19 6 0.000001145 0.000000642 0.000000041 20 6 0.000000579 -0.000001140 -0.000000707 21 6 0.000000051 -0.000001778 -0.000000832 22 6 0.000000171 -0.000001152 -0.000000579 23 6 0.000000920 0.000000097 -0.000000311 24 6 0.000001449 0.000000744 -0.000000146 25 6 0.000001244 0.000000133 -0.000000342 26 6 0.000000037 0.000000516 0.000000259 27 6 0.000000728 0.000001735 0.000000562 28 6 0.000000770 0.000002250 0.000000698 29 6 0.000000255 0.000001487 0.000000614 30 6 -0.000000314 0.000000237 0.000000229 31 6 -0.000000491 -0.000000153 -0.000000030 32 1 -0.000003181 0.000003303 0.000002476 33 1 -0.000002878 0.000001027 0.000001313 34 1 0.000000542 0.000000636 0.000000124 35 1 0.000000181 -0.000001921 -0.000000939 36 1 -0.000000104 -0.000003840 -0.000001709 37 1 -0.000000496 -0.000002744 -0.000001067 38 1 -0.000000185 -0.000001663 -0.000000669 39 1 0.000001977 0.000001703 0.000000151 40 1 0.000001685 0.000000601 -0.000000239 41 1 0.000001083 0.000002362 0.000000743 42 1 0.000000352 0.000001880 0.000000749 43 1 -0.000000731 -0.000000382 0.000000072 44 1 -0.000002102 -0.000000994 0.000000191 45 1 -0.000001695 -0.000000692 0.000000223 46 1 0.000002635 -0.000000171 -0.000000891 47 1 0.000002656 -0.000001789 -0.000001633 48 1 0.000002312 -0.000000596 -0.000001008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003840 RMS 0.000001444 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 0.000000050 Search for a local minimum. Step number 143 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 143 DE= -3.18D-11 DEPred=-4.97D-11 R= 6.40D-01 Trust test= 6.40D-01 RLast= 7.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00204 0.00307 0.00342 0.00554 0.00700 Eigenvalues --- 0.00862 0.01022 0.01317 0.01495 0.01648 Eigenvalues --- 0.01750 0.01832 0.01930 0.02101 0.02112 Eigenvalues --- 0.02153 0.02162 0.02195 0.02200 0.02205 Eigenvalues --- 0.02212 0.02220 0.02227 0.02234 0.02243 Eigenvalues --- 0.02268 0.02276 0.02287 0.02338 0.02474 Eigenvalues --- 0.02491 0.02807 0.03203 0.03739 0.04586 Eigenvalues --- 0.04886 0.05168 0.05396 0.05508 0.05599 Eigenvalues --- 0.05668 0.06044 0.06678 0.06824 0.07035 Eigenvalues --- 0.07976 0.08247 0.08717 0.09532 0.12767 Eigenvalues --- 0.15027 0.15688 0.15949 0.15984 0.15987 Eigenvalues --- 0.16002 0.16005 0.16005 0.16012 0.16014 Eigenvalues --- 0.16048 0.16089 0.16276 0.17225 0.17754 Eigenvalues --- 0.18969 0.20197 0.21973 0.22034 0.22218 Eigenvalues --- 0.22971 0.22995 0.23458 0.23813 0.24209 Eigenvalues --- 0.24499 0.24660 0.24961 0.24975 0.25001 Eigenvalues --- 0.25176 0.25733 0.25913 0.26423 0.28041 Eigenvalues --- 0.29380 0.29564 0.30240 0.31245 0.31700 Eigenvalues --- 0.33340 0.34317 0.34531 0.34644 0.34686 Eigenvalues --- 0.34770 0.35022 0.35045 0.35456 0.35492 Eigenvalues --- 0.35517 0.35549 0.35571 0.35601 0.35704 Eigenvalues --- 0.35759 0.35879 0.36119 0.36500 0.38192 Eigenvalues --- 0.38528 0.39954 0.40565 0.42587 0.42705 Eigenvalues --- 0.43315 0.44137 0.45838 0.46290 0.46714 Eigenvalues --- 0.46977 0.47136 0.47388 0.47807 0.47862 Eigenvalues --- 0.48120 0.49497 0.50525 0.52619 0.52842 Eigenvalues --- 0.53515 0.54115 0.54491 0.56867 0.60117 Eigenvalues --- 0.65158 0.68757 1.31058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-6.25897098D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.66466 0.33534 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000857 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 -0.00000 0.00000 3.27811 R2 3.24509 -0.00000 0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 -0.00000 0.00000 -0.00000 0.00000 2.55847 R4 2.53827 -0.00000 -0.00000 0.00000 -0.00000 2.53827 R5 2.65472 0.00000 -0.00000 0.00000 0.00000 2.65472 R6 1.84069 0.00000 0.00000 0.00000 0.00000 1.84069 R7 2.54744 -0.00000 -0.00000 0.00000 -0.00000 2.54744 R8 2.54279 0.00000 0.00000 -0.00000 0.00000 2.54279 R9 2.73856 0.00000 -0.00000 0.00000 0.00000 2.73856 R10 2.49345 -0.00000 0.00000 -0.00000 0.00000 2.49345 R11 2.56916 -0.00000 -0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 0.00000 -0.00000 0.00000 0.00000 2.49454 R13 2.45928 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-0.00000 -0.00000 -0.00022 D98 -3.13421 -0.00000 0.00000 -0.00000 -0.00000 -3.13421 D99 3.13807 0.00000 -0.00000 -0.00000 -0.00000 3.13807 D100 0.00408 -0.00000 0.00000 -0.00000 0.00000 0.00408 D101 -3.11013 -0.00000 -0.00000 -0.00000 -0.00000 -3.11013 D102 0.02546 0.00000 -0.00000 0.00000 0.00000 0.02546 D103 0.00023 -0.00000 0.00000 -0.00000 0.00000 0.00023 D104 3.13583 0.00000 0.00000 0.00000 0.00000 3.13583 D105 -0.02050 0.00000 -0.00000 -0.00000 -0.00000 -0.02050 D106 3.10838 -0.00000 -0.00000 0.00000 -0.00000 3.10838 D107 -3.13041 0.00000 -0.00000 -0.00000 -0.00000 -3.13041 D108 -0.00154 -0.00000 -0.00000 -0.00000 -0.00000 -0.00154 D109 3.14065 0.00000 0.00000 0.00000 0.00000 3.14065 D110 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D111 0.00507 -0.00000 0.00000 -0.00000 0.00000 0.00507 D112 -3.13437 -0.00000 0.00000 -0.00000 0.00000 -3.13437 D113 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D114 -0.00006 -0.00000 -0.00000 -0.00000 -0.00000 -0.00006 D115 -0.00135 -0.00000 -0.00000 -0.00000 -0.00000 -0.00135 D116 3.13938 -0.00000 -0.00000 -0.00000 -0.00000 3.13938 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 D119 -3.14066 -0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D120 -0.00021 -0.00000 -0.00000 -0.00000 -0.00000 -0.00021 D121 3.13044 -0.00000 0.00000 0.00000 0.00000 3.13044 D122 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D123 -0.01003 -0.00000 0.00000 0.00000 0.00000 -0.01003 D124 -3.13907 0.00000 0.00000 0.00000 0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-9.145143D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963040 7.943687 6.660952 2 9 0 -2.017633 10.800363 2.891119 3 9 0 2.343939 9.541034 -0.062668 4 8 0 1.107473 8.410686 4.434451 5 7 0 1.136135 11.165393 5.059626 6 7 0 2.178834 10.894619 5.869991 7 7 0 2.712393 12.542406 4.419267 8 7 0 -0.481838 7.355692 6.489844 9 7 0 3.710784 4.229972 12.044732 10 6 0 3.096908 11.744554 5.450736 11 6 0 1.473327 12.143703 4.199500 12 6 0 -0.086405 10.390985 5.135922 13 6 0 -0.045354 9.171873 4.179310 14 6 0 -1.329318 8.305113 4.363566 15 6 0 -1.300521 7.076312 3.444793 16 6 0 -1.461611 7.858350 5.796300 17 6 0 -2.194833 7.254304 8.033351 18 6 0 -0.875553 7.013315 7.768708 19 6 0 2.937352 4.702940 11.324590 20 6 0 0.107873 6.426483 8.697202 21 6 0 -0.142383 6.376799 10.074666 22 6 0 0.779895 5.809662 10.939793 23 6 0 1.975698 5.289815 10.430393 24 6 0 2.242061 5.342081 9.058058 25 6 0 1.310278 5.908295 8.200765 26 6 0 0.057530 9.665800 2.741238 27 6 0 1.171739 9.358332 1.961519 28 6 0 1.260276 9.850199 0.668266 29 6 0 0.278759 10.647965 0.102631 30 6 0 -0.837668 10.960960 0.871628 31 6 0 -0.925920 10.468042 2.162606 32 1 0 4.074854 11.795215 5.907743 33 1 0 0.791937 12.527173 3.452267 34 1 0 0.984176 7.984373 5.301533 35 1 0 -2.195665 8.924068 4.116265 36 1 0 -2.751483 7.048920 8.935559 37 1 0 -1.056060 6.799253 10.478834 38 1 0 0.585257 5.774270 12.005619 39 1 0 3.171116 4.938378 8.671748 40 1 0 1.505848 5.946562 7.135436 41 1 0 1.964100 8.743478 2.368320 42 1 0 0.391097 11.011733 -0.911550 43 1 0 -1.638649 11.580981 0.486636 44 1 0 -0.933329 11.037685 4.900436 45 1 0 -0.173317 10.049995 6.169139 46 1 0 -0.411194 6.478187 3.653676 47 1 0 -2.187129 6.460159 3.608862 48 1 0 -1.280095 7.382846 2.396581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823488 0.000000 3 F 8.713359 5.416095 0.000000 4 O 4.663097 4.225958 4.799023 0.000000 5 N 5.454069 3.844727 5.507743 2.824903 0.000000 6 N 5.981011 5.147126 6.087355 3.062436 1.348047 7 N 7.640937 5.267172 5.406638 4.432506 2.188793 8 N 2.555656 5.212989 7.462986 2.804204 4.379175 9 N 9.344340 12.640152 13.291531 9.064876 10.174506 10 C 7.254942 5.796695 5.984988 4.013149 2.081592 11 C 6.586367 3.962729 5.069312 3.758253 1.345588 12 C 4.073084 2.989377 5.801236 2.416401 1.449184 13 C 4.022422 2.863792 4.882559 1.404818 2.478910 14 C 2.842122 2.977944 5.883186 2.440107 3.839812 15 C 3.722901 3.832670 5.626654 2.925476 5.026486 16 C 1.734703 4.171892 7.186178 2.959713 4.269368 17 C 1.717227 6.248878 9.559033 5.019414 5.935907 18 C 2.539747 6.279885 8.836569 4.123386 5.350305 19 C 8.189419 11.526226 12.386644 8.035537 9.179186 20 C 3.984812 7.573586 9.562204 4.807006 6.061893 21 C 4.697306 8.642212 10.906866 6.124611 7.050948 22 C 6.072240 9.874939 11.722778 7.013708 7.961603 23 C 6.755950 10.156451 11.327525 6.815055 8.004525 24 C 6.293453 9.271946 10.041376 5.664041 7.149929 25 C 4.977459 7.949822 9.085680 4.526391 6.126513 26 C 5.239626 2.369810 3.620101 2.354711 2.964302 27 C 6.417343 3.621561 2.346225 2.649067 3.586781 28 C 7.575189 4.072907 1.343195 4.034811 4.585760 29 C 7.799613 3.615565 2.348954 4.945387 5.057136 30 C 6.865670 2.344451 3.607177 4.793869 4.634331 31 C 5.545931 1.353885 4.062410 3.678136 3.623685 32 H 8.058136 6.870819 6.612353 4.736135 3.122827 33 H 6.738239 3.345212 4.866262 4.243786 2.134601 34 H 4.174948 4.769775 5.748636 0.974052 3.193821 35 H 2.832922 2.247924 6.200979 3.357905 4.124847 36 H 2.453406 7.151721 10.636825 6.083249 6.861616 37 H 4.418430 8.631740 11.410549 6.619075 7.296349 38 H 6.772167 10.728969 12.764210 8.034052 8.809909 39 H 7.120608 9.731478 9.907507 5.854078 7.480928 40 H 4.917785 7.347689 8.089211 3.677761 5.628665 41 H 6.583545 4.512016 2.586519 2.261295 3.714071 42 H 8.832097 4.506323 2.587884 5.988186 6.019438 43 H 7.287394 2.556273 4.508229 5.759966 5.365108 44 H 4.097801 2.295516 6.132932 3.359039 2.079503 45 H 3.530010 3.835358 6.740256 2.708672 2.046900 46 H 4.207531 4.673686 5.548243 2.578858 5.132331 47 H 3.481113 4.402415 6.595644 3.916702 5.940373 48 H 4.618627 3.530999 4.882551 3.303006 5.218969 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470726 6.433692 0.000000 9 N 9.213676 11.324357 7.629219 0.000000 10 C 1.319479 1.359539 5.757540 10.016315 0.000000 11 C 2.201929 1.320056 5.656270 11.365783 2.088283 12 C 2.433889 3.602149 3.347010 10.005418 3.473433 13 C 3.282266 4.361564 2.971128 10.019772 4.255470 14 C 4.613240 5.856038 2.478040 10.050359 5.709918 15 C 5.706747 6.850639 3.165538 10.352477 6.719648 16 C 4.741013 6.423310 1.301393 8.886039 6.000174 17 C 6.087773 8.068859 2.308039 7.753327 7.405049 18 C 5.291401 7.393440 1.381205 6.860457 6.598338 19 C 8.286428 10.449465 6.488661 1.157800 9.171257 20 C 5.678577 7.904983 2.466499 5.386240 6.910553 21 C 6.593788 8.840135 3.731542 4.830830 7.790156 22 C 7.315511 9.569830 4.876907 3.508051 8.409592 23 C 7.228580 9.448621 5.082840 2.596128 8.229080 24 C 6.403003 8.578127 4.250880 3.509153 7.398323 25 C 5.572282 7.763832 2.869476 4.832730 6.694522 26 C 3.974798 4.258983 4.436165 11.377587 4.571697 27 C 4.318630 4.307257 5.220212 11.593878 4.644885 28 C 5.384469 4.840107 6.568737 12.923465 5.462034 29 C 6.077299 5.305170 7.225930 13.985107 6.143834 30 C 5.838435 5.262096 6.684978 13.814227 6.087950 31 C 4.854500 4.757397 5.348731 12.572548 5.350180 32 H 2.099379 2.151779 6.388399 9.748235 1.080648 33 H 3.230186 2.150226 6.131361 12.296083 3.149486 34 H 3.196855 4.953866 1.989100 8.185393 4.315652 35 H 5.108314 6.105180 3.321278 10.944463 6.143882 36 H 6.963845 8.968234 3.350659 7.705473 8.270226 37 H 6.962614 9.159880 4.068341 5.637024 8.184431 38 H 8.148828 10.386776 5.836383 3.486446 9.215160 39 H 6.656671 8.724406 4.893688 3.488568 7.530236 40 H 5.151459 7.234534 2.520582 5.648860 6.243908 41 H 4.115241 4.381572 4.989541 10.819223 4.448707 42 H 7.014201 6.012403 8.301162 14.995928 6.952490 43 H 6.635117 5.943189 7.431675 14.705215 6.862546 44 H 3.262831 3.973286 4.035732 10.906590 4.128596 45 H 2.517041 4.195413 2.730806 9.136821 3.752600 46 H 5.578993 6.864231 2.969657 9.615353 6.578056 47 H 6.621086 7.852121 3.465553 10.532000 7.696647 48 H 6.030034 6.830247 4.170463 11.310894 6.892787 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337450 1.550170 0.000000 14 C 4.755681 2.547985 1.560060 0.000000 15 C 5.825998 3.914211 2.550751 1.534577 0.000000 16 C 5.433956 2.956608 2.519084 1.506594 2.483368 17 C 7.215263 4.762281 4.811544 3.914158 4.678283 18 C 6.676628 4.354649 4.269939 3.670100 4.345205 19 C 10.405539 8.932893 8.939962 8.923900 9.256547 20 C 7.401377 5.332704 5.288855 4.937122 5.476646 21 C 8.389593 6.364591 6.525111 6.143604 6.766522 22 C 9.275369 7.444724 7.595369 7.343215 7.880834 23 C 9.276432 7.635813 7.630928 7.538007 7.919836 24 C 8.393962 6.804141 6.610730 6.600952 6.860480 25 C 7.410602 5.607005 5.353577 5.237968 5.549758 26 C 3.204841 2.506216 1.524008 2.531159 3.007447 27 C 3.585777 3.567370 2.536667 3.624140 3.676926 28 C 4.216060 4.697441 3.806866 4.769543 4.686282 29 C 4.522008 5.053059 4.347782 5.121566 5.140124 30 C 4.220700 4.367319 3.843092 4.414620 4.682510 31 C 3.565552 3.090522 2.553928 3.112108 3.645293 32 H 3.131690 4.459109 5.181266 6.615918 7.564973 33 H 1.081526 2.858230 3.533792 4.812066 5.838691 34 H 4.330562 2.639195 1.931184 2.516925 3.080893 35 H 4.882057 2.764150 2.165461 1.093078 2.160176 36 H 8.138555 5.719202 5.869580 4.950120 5.679309 37 H 8.625020 6.510567 6.806971 6.303871 7.043739 38 H 10.114042 8.304091 8.555261 8.274765 8.862236 39 H 8.648710 7.269418 6.960615 7.081613 7.203288 40 H 6.857502 5.127009 4.641933 4.613480 4.772095 41 H 3.893020 3.818176 2.738816 3.875535 3.820469 42 H 5.345597 6.097971 5.430693 6.173530 6.109569 43 H 4.877131 5.043948 4.688095 5.085035 5.399728 44 H 2.739813 1.091309 2.188556 2.812825 4.236296 45 H 3.312783 1.091497 2.178737 2.764244 4.187534 46 H 5.995616 4.196728 2.768767 2.164384 1.091919 47 H 6.786049 4.711300 3.502286 2.170087 1.092080 48 H 5.787711 4.240022 2.811285 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737537 6.609163 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715906 3.024819 2.502026 3.721409 1.400894 22 C 5.973021 4.402658 3.774264 2.455102 2.421011 23 C 6.315638 5.195994 4.264347 1.438329 2.790114 24 C 5.539662 4.938892 3.764966 2.455422 2.420930 25 C 4.155423 3.758400 2.487088 3.722705 1.400266 26 C 3.861097 6.236578 5.760362 10.324596 6.780060 27 C 4.887742 7.254507 6.588927 10.604582 7.422733 28 C 6.137823 8.539375 7.938889 11.952578 8.804185 29 C 6.574855 8.973957 8.562234 12.974737 9.576887 30 C 5.853878 8.177497 7.947015 12.754529 9.093686 31 C 4.505684 6.812040 6.585291 11.493617 7.752668 32 H 6.794393 8.027892 7.129957 8.996472 7.234729 33 H 5.689541 7.596727 7.198251 11.304641 8.074386 34 H 2.498509 4.254635 3.238595 7.131614 3.837381 35 H 2.120639 4.258130 4.328280 9.804374 5.703438 36 H 3.489110 1.079825 2.209507 6.601056 2.936011 37 H 4.817913 2.735739 2.724553 4.588809 2.160536 38 H 6.862121 5.069351 4.649797 2.672808 3.405716 39 H 6.185192 5.879156 4.636419 2.673509 3.405666 40 H 3.775451 4.026348 2.685157 4.598349 2.150295 41 H 4.926459 7.183796 6.342025 9.873598 6.990621 42 H 7.640131 10.040744 9.640468 14.000264 10.650485 43 H 6.487053 8.716787 8.629859 13.627490 9.850512 44 H 3.345120 5.071540 4.942254 9.817379 6.063227 45 H 2.569439 3.921440 3.503310 8.052697 4.427189 46 H 2.756640 4.792210 4.175582 8.556120 5.070430 47 H 2.695589 4.495200 4.396650 9.427650 5.582058 48 H 3.437608 5.711956 5.399996 10.231232 6.522186 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428475 1.398923 0.000000 25 C 2.416863 2.791650 2.407601 1.387000 0.000000 26 C 8.039692 9.088889 9.052719 7.960461 6.744973 27 C 8.742975 9.662091 9.429794 8.224155 7.130929 28 C 10.124837 11.048121 10.798522 9.574740 8.501745 29 C 10.856413 11.878737 11.758063 10.592763 9.439718 30 C 10.305041 11.424549 11.465030 10.395873 9.157475 31 C 8.941638 10.082128 10.177904 9.157447 7.889946 32 H 8.031660 8.485583 8.196405 7.411245 6.896134 33 H 9.086045 10.059231 10.122988 9.227854 8.162503 34 H 5.161029 6.046575 5.877837 4.761876 3.580781 35 H 6.797580 8.069325 8.395015 7.546215 6.170062 36 H 2.925186 4.245390 5.260724 5.278616 4.282389 37 H 1.084723 2.136001 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875115 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332239 9.136726 8.770687 7.509950 6.517911 42 H 11.935835 12.948630 12.801991 11.617405 10.484477 43 H 11.011478 12.183020 12.309370 11.289511 10.019148 44 H 7.008717 8.169528 8.490046 7.733617 6.498969 45 H 5.361573 6.453539 6.740613 6.028628 4.845848 46 H 6.427414 7.413037 7.282403 6.126814 4.895331 47 H 6.781929 7.935296 8.076641 7.110665 5.798447 48 H 7.826846 8.927762 8.917573 7.806765 6.524791 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540762 5.471668 6.257560 7.030351 7.084582 33 H 3.038481 3.522517 3.890526 3.874898 3.430501 34 H 3.200153 3.616440 5.002470 5.883954 5.639437 35 H 2.741852 4.021309 4.968898 5.020344 4.064573 36 H 7.287539 8.328402 9.606743 10.007802 9.164809 37 H 8.326318 9.168240 10.531901 11.147193 10.472149 38 H 10.062368 10.680516 12.066667 12.865767 12.364960 39 H 8.198407 8.280137 9.582955 10.695554 10.638783 40 H 5.936272 6.206546 7.557975 8.548057 8.358920 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166665 1.083613 44 H 2.743356 3.986072 4.912565 4.963867 4.030674 45 H 3.457080 4.471201 5.688121 6.112648 5.416165 46 H 3.348600 3.696526 4.803847 5.520235 5.293101 47 H 4.008417 4.732351 5.658983 5.992661 5.437895 48 H 2.668315 3.178571 3.940607 4.284067 3.914603 31 32 33 34 35 31 C 0.000000 32 H 6.387110 0.000000 33 H 2.975614 4.164453 0.000000 34 H 4.435081 4.943915 4.908541 0.000000 35 H 2.795155 7.125468 4.727476 3.521261 0.000000 36 H 7.803587 8.848382 8.522533 5.294937 5.201029 37 H 9.090467 8.495928 9.251854 5.689597 6.804104 38 H 11.009090 9.252738 10.899736 7.070252 8.938493 39 H 9.472688 7.447998 9.512796 5.041740 8.089530 40 H 7.147469 6.504903 7.574948 2.790701 5.628689 41 H 3.371744 5.127952 4.106732 3.184373 4.515703 42 H 3.388299 7.790164 4.636823 6.936790 6.027322 43 H 2.134360 7.878986 3.949430 6.557289 4.532512 44 H 2.796473 5.164341 2.700428 3.627729 2.583756 45 H 4.097985 4.600118 3.801253 2.521770 3.093848 46 H 4.290358 7.312744 6.170763 2.632696 3.062786 47 H 4.443583 8.541669 6.760770 3.904554 2.515627 48 H 3.114260 7.776421 5.645519 3.731957 2.484139 36 37 38 39 40 36 H 0.000000 37 H 2.306186 0.000000 38 H 4.709972 2.464870 0.000000 39 H 6.292946 4.959580 4.301173 0.000000 40 H 4.751895 4.297531 4.959422 2.479881 0.000000 41 H 8.260561 8.870277 10.178160 7.461157 5.546001 42 H 11.070016 12.230294 13.939942 11.681341 9.573537 43 H 9.652061 11.092717 13.090097 11.586806 9.265046 44 H 5.958032 7.006989 8.971804 8.262615 6.071601 45 H 4.827677 5.469920 7.274734 6.601281 4.537784 46 H 5.805254 6.863070 8.440579 6.354920 4.010029 47 H 5.388769 6.970712 8.869166 7.527246 5.132113 48 H 6.710792 8.106392 9.919712 8.072572 5.681649 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479965 5.961037 4.502697 0.000000 45 H 4.552116 7.167961 6.064813 1.778415 0.000000 46 H 3.525011 6.483671 6.129869 4.755634 4.375152 47 H 4.897468 6.913624 6.022620 4.918732 4.847410 48 H 3.518084 5.187044 4.626098 4.443803 4.750878 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361368 0.0722602 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9196265187 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 3492 3324. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2582 450. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 -0.000000005 -0.000003347 -0.000001525 2 9 -0.000001025 -0.000001431 -0.000000322 3 9 0.000001354 0.000003433 0.000001124 4 8 0.000000544 0.000000995 0.000000297 5 7 -0.000002240 0.000000850 0.000001103 6 7 -0.000002360 0.000001590 0.000001413 7 7 -0.000003226 0.000002496 0.000002131 8 7 0.000000632 -0.000001089 -0.000000643 9 7 0.000001232 0.000001193 0.000000172 10 6 -0.000002974 0.000002531 0.000002095 11 6 -0.000002833 0.000001374 0.000001524 12 6 -0.000001567 -0.000000302 0.000000360 13 6 -0.000000074 0.000000054 0.000000032 14 6 0.000000647 -0.000001236 -0.000000773 15 6 0.000002176 -0.000000914 -0.000001085 16 6 0.000000511 -0.000001763 -0.000000888 17 6 0.000000115 -0.000003054 -0.000001402 18 6 0.000000460 -0.000001750 -0.000001016 19 6 0.000000947 0.000000798 -0.000000134 20 6 0.000000587 -0.000001135 -0.000000706 21 6 0.000000073 -0.000001757 -0.000000800 22 6 0.000000332 -0.000001209 -0.000000617 23 6 0.000000966 0.000000049 -0.000000221 24 6 0.000001417 0.000000703 -0.000000012 25 6 0.000001278 0.000000096 -0.000000342 26 6 0.000000069 0.000000518 0.000000227 27 6 0.000000704 0.000001769 0.000000575 28 6 0.000000751 0.000002235 0.000000764 29 6 0.000000265 0.000001486 0.000000587 30 6 -0.000000334 0.000000231 0.000000213 31 6 -0.000000448 -0.000000192 0.000000032 32 1 -0.000003187 0.000003315 0.000002486 33 1 -0.000002852 0.000001004 0.000001325 34 1 0.000000556 0.000000642 0.000000114 35 1 0.000000177 -0.000001934 -0.000000938 36 1 -0.000000089 -0.000003831 -0.000001694 37 1 -0.000000500 -0.000002706 -0.000001069 38 1 -0.000000186 -0.000001639 -0.000000701 39 1 0.000001941 0.000001686 0.000000141 40 1 0.000001668 0.000000593 -0.000000256 41 1 0.000001081 0.000002387 0.000000740 42 1 0.000000348 0.000001879 0.000000742 43 1 -0.000000750 -0.000000390 0.000000061 44 1 -0.000002087 -0.000001000 0.000000191 45 1 -0.000001694 -0.000000671 0.000000227 46 1 0.000002624 -0.000000167 -0.000000896 47 1 0.000002656 -0.000001786 -0.000001635 48 1 0.000002317 -0.000000603 -0.000001001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003831 RMS 0.000001442 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 0.000000022 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= 1.82D-11 DEPred=-9.15D-12 R=-1.99D+00 Trust test=-1.99D+00 RLast= 2.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00204 0.00307 0.00342 0.00554 0.00700 Eigenvalues --- 0.00862 0.01022 0.01317 0.01495 0.01648 Eigenvalues --- 0.01750 0.01832 0.01930 0.02101 0.02112 Eigenvalues --- 0.02153 0.02162 0.02195 0.02200 0.02205 Eigenvalues --- 0.02212 0.02220 0.02227 0.02234 0.02243 Eigenvalues --- 0.02268 0.02276 0.02287 0.02338 0.02474 Eigenvalues --- 0.02491 0.02807 0.03203 0.03739 0.04586 Eigenvalues --- 0.04886 0.05168 0.05396 0.05508 0.05599 Eigenvalues --- 0.05668 0.06044 0.06678 0.06824 0.07035 Eigenvalues --- 0.07976 0.08247 0.08717 0.09532 0.12767 Eigenvalues --- 0.15027 0.15688 0.15949 0.15984 0.15987 Eigenvalues --- 0.16002 0.16005 0.16005 0.16012 0.16014 Eigenvalues --- 0.16048 0.16089 0.16276 0.17225 0.17754 Eigenvalues --- 0.18969 0.20197 0.21973 0.22034 0.22218 Eigenvalues --- 0.22971 0.22995 0.23458 0.23813 0.24209 Eigenvalues --- 0.24499 0.24660 0.24961 0.24975 0.25001 Eigenvalues --- 0.25176 0.25733 0.25913 0.26423 0.28041 Eigenvalues --- 0.29380 0.29564 0.30240 0.31245 0.31700 Eigenvalues --- 0.33340 0.34317 0.34531 0.34644 0.34686 Eigenvalues --- 0.34770 0.35022 0.35045 0.35456 0.35492 Eigenvalues --- 0.35517 0.35549 0.35571 0.35601 0.35704 Eigenvalues --- 0.35759 0.35879 0.36119 0.36500 0.38192 Eigenvalues --- 0.38528 0.39954 0.40565 0.42587 0.42705 Eigenvalues --- 0.43315 0.44137 0.45838 0.46290 0.46714 Eigenvalues --- 0.46977 0.47136 0.47388 0.47807 0.47862 Eigenvalues --- 0.48120 0.49497 0.50525 0.52619 0.52842 Eigenvalues --- 0.53515 0.54115 0.54491 0.56867 0.60117 Eigenvalues --- 0.65158 0.68757 1.31058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-7.77991416D-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= 2.04242977D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001119 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 0.00000 0.00000 0.00000 0.00000 3.24509 R3 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 0.00000 0.00000 0.00000 0.00000 2.65472 R6 1.84069 0.00000 0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 -0.00000 0.00000 0.00000 0.00000 2.54744 R8 2.54279 -0.00000 0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 -0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 -0.00000 0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R12 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 -0.00000 0.00000 0.00000 0.00000 2.45928 R14 2.61010 -0.00000 0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R17 2.04379 0.00000 0.00000 0.00000 0.00000 2.04379 R18 2.92940 -0.00000 0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 R20 2.06263 -0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.94809 0.00000 0.00000 0.00000 0.00000 2.94809 R22 2.87996 -0.00000 0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 -0.00000 0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 0.00000 0.00000 -0.00000 -0.00000 2.84705 R25 2.06562 0.00000 0.00000 -0.00000 -0.00000 2.06562 R26 2.06343 -0.00000 0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58320 0.00000 0.00000 0.00000 0.00000 2.58320 R30 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R31 2.78605 0.00000 0.00000 0.00000 0.00000 2.78605 R32 2.71805 -0.00000 0.00000 -0.00000 -0.00000 2.71805 R33 2.64731 -0.00000 0.00000 -0.00000 -0.00000 2.64731 R34 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R35 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R37 2.64540 -0.00000 0.00000 -0.00000 -0.00000 2.64540 R38 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 R39 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R40 2.62105 -0.00000 0.00000 -0.00000 -0.00000 2.62105 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63477 0.00000 0.00000 0.00000 0.00000 2.63477 R44 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R45 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R46 2.04525 0.00000 0.00000 0.00000 0.00000 2.04525 R47 2.61831 -0.00000 0.00000 0.00000 0.00000 2.61831 R48 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61669 -0.00000 0.00000 0.00000 0.00000 2.61669 R51 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 A1 1.56221 -0.00000 0.00000 -0.00000 -0.00000 1.56220 A2 1.87019 -0.00000 0.00000 0.00000 0.00000 1.87019 A3 1.91396 0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11010 -0.00000 0.00000 -0.00000 -0.00000 2.11010 A5 2.25696 -0.00000 0.00000 0.00000 0.00000 2.25696 A6 1.79034 0.00000 0.00000 0.00000 0.00000 1.79034 A7 1.78701 -0.00000 0.00000 -0.00000 -0.00000 1.78701 A8 1.95473 -0.00000 0.00000 -0.00000 -0.00000 1.95473 A9 2.00678 -0.00000 0.00000 0.00000 0.00000 2.00678 A10 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A11 2.15231 -0.00000 0.00000 -0.00000 -0.00000 2.15231 A12 1.92665 -0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.14307 0.00000 0.00000 0.00000 0.00000 2.14307 A14 2.21343 -0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94488 0.00000 0.00000 -0.00000 -0.00000 1.94488 A16 1.90357 -0.00000 0.00000 0.00000 0.00000 1.90357 A17 1.85871 -0.00000 0.00000 -0.00000 -0.00000 1.85871 A18 1.93203 -0.00000 0.00000 0.00000 0.00000 1.93203 A19 1.91832 -0.00000 0.00000 0.00000 0.00000 1.91832 A20 1.90455 0.00000 0.00000 -0.00000 -0.00000 1.90455 A21 1.91323 0.00000 0.00000 -0.00000 -0.00000 1.91323 A22 1.93146 0.00000 0.00000 -0.00000 -0.00000 1.93146 A23 1.86668 -0.00000 0.00000 0.00000 0.00000 1.86668 A24 1.92012 -0.00000 0.00000 0.00000 0.00000 1.92012 A25 1.90626 0.00000 0.00000 0.00000 0.00000 1.90626 A26 1.92525 0.00000 0.00000 -0.00000 -0.00000 1.92525 A27 1.93770 0.00000 0.00000 -0.00000 -0.00000 1.93770 A28 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92766 A29 1.88702 -0.00000 0.00000 0.00000 0.00000 1.88702 A30 1.91087 0.00000 0.00000 0.00000 0.00000 1.91087 A31 1.91011 -0.00000 0.00000 0.00000 0.00000 1.91011 A32 1.88964 0.00000 0.00000 0.00000 0.00000 1.88964 A33 1.91705 0.00000 0.00000 0.00000 0.00000 1.91705 A34 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A35 1.92856 0.00000 0.00000 -0.00000 -0.00000 1.92856 A36 1.90015 0.00000 0.00000 -0.00000 -0.00000 1.90015 A37 1.89871 -0.00000 0.00000 -0.00000 -0.00000 1.89871 A38 1.89408 0.00000 0.00000 0.00000 0.00000 1.89408 A39 1.98777 0.00000 0.00000 0.00000 0.00000 1.98777 A40 2.13580 0.00000 0.00000 0.00000 0.00000 2.13580 A41 2.15943 -0.00000 0.00000 -0.00000 -0.00000 2.15943 A42 1.92602 0.00000 0.00000 -0.00000 -0.00000 1.92602 A43 2.11004 -0.00000 0.00000 0.00000 0.00000 2.11004 A44 2.24687 -0.00000 0.00000 -0.00000 -0.00000 2.24687 A45 1.99397 0.00000 0.00000 0.00000 0.00000 1.99397 A46 2.08477 0.00000 0.00000 -0.00000 -0.00000 2.08477 A47 2.20435 -0.00000 0.00000 -0.00000 -0.00000 2.20435 A48 2.11087 0.00000 0.00000 0.00000 0.00000 2.11087 A49 2.09071 0.00000 0.00000 -0.00000 -0.00000 2.09071 A50 2.08159 -0.00000 0.00000 0.00000 0.00000 2.08160 A51 2.10532 -0.00000 0.00000 -0.00000 -0.00000 2.10532 A52 2.09789 0.00000 0.00000 -0.00000 -0.00000 2.09789 A53 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A54 2.08665 0.00000 0.00000 0.00000 0.00000 2.08665 A55 2.10323 -0.00000 0.00000 -0.00000 -0.00000 2.10323 A56 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A57 2.09026 -0.00000 0.00000 -0.00000 -0.00000 2.09026 A58 2.09188 -0.00000 0.00000 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-3.14066 D120 -0.00021 0.00000 0.00000 -0.00000 -0.00000 -0.00021 D121 3.13044 0.00000 0.00000 -0.00000 -0.00000 3.13044 D122 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D123 -0.01003 0.00000 0.00000 -0.00000 -0.00000 -0.01003 D124 -3.13907 -0.00000 0.00000 -0.00000 -0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.368092D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963033 7.943705 6.660959 2 9 0 -2.017637 10.800355 2.891114 3 9 0 2.343944 9.541038 -0.062666 4 8 0 1.107476 8.410692 4.434455 5 7 0 1.136128 11.165400 5.059625 6 7 0 2.178826 10.894631 5.869992 7 7 0 2.712384 12.542415 4.419266 8 7 0 -0.481836 7.355689 6.489844 9 7 0 3.710777 4.229949 12.044726 10 6 0 3.096899 11.744567 5.450737 11 6 0 1.473319 12.143709 4.199497 12 6 0 -0.086410 10.390989 5.135920 13 6 0 -0.045353 9.171875 4.179310 14 6 0 -1.329315 8.305111 4.363566 15 6 0 -1.300511 7.076308 3.444797 16 6 0 -1.461608 7.858352 5.796302 17 6 0 -2.194827 7.254322 8.033357 18 6 0 -0.875550 7.013320 7.768710 19 6 0 2.937347 4.702921 11.324585 20 6 0 0.107875 6.426482 8.697202 21 6 0 -0.142377 6.376806 10.074668 22 6 0 0.779899 5.809664 10.939793 23 6 0 1.975695 5.289803 10.430391 24 6 0 2.242053 5.342061 9.058054 25 6 0 1.310272 5.908280 8.200763 26 6 0 0.057531 9.665801 2.741238 27 6 0 1.171742 9.358336 1.961521 28 6 0 1.260279 9.850200 0.668267 29 6 0 0.278760 10.647961 0.102629 30 6 0 -0.837670 10.960953 0.871624 31 6 0 -0.925921 10.468038 2.162603 32 1 0 4.074844 11.795232 5.907746 33 1 0 0.791930 12.527175 3.452262 34 1 0 0.984178 7.984378 5.301536 35 1 0 -2.195664 8.924062 4.116261 36 1 0 -2.751475 7.048944 8.935568 37 1 0 -1.056048 6.799272 10.478838 38 1 0 0.585265 5.774278 12.005621 39 1 0 3.171102 4.938347 8.671741 40 1 0 1.505838 5.946541 7.135433 41 1 0 1.964105 8.743485 2.368324 42 1 0 0.391098 11.011728 -0.911552 43 1 0 -1.638653 11.580971 0.486630 44 1 0 -0.933335 11.037686 4.900432 45 1 0 -0.173323 10.050000 6.169138 46 1 0 -0.411183 6.478185 3.653685 47 1 0 -2.187118 6.460153 3.608865 48 1 0 -1.280081 7.382839 2.396584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823480 0.000000 3 F 8.713358 5.416095 0.000000 4 O 4.663094 4.225958 4.799023 0.000000 5 N 5.454055 3.844728 5.507743 2.824902 0.000000 6 N 5.980996 5.147126 6.087356 3.062435 1.348047 7 N 7.640922 5.267174 5.406637 4.432504 2.188793 8 N 2.555657 5.212990 7.462987 2.804206 4.379182 9 N 9.344340 12.640158 13.291532 9.064878 10.174524 10 C 7.254927 5.796696 5.984988 4.013147 2.081592 11 C 6.586353 3.962731 5.069311 3.758252 1.345588 12 C 4.073070 2.989377 5.801235 2.416401 1.449184 13 C 4.022417 2.863791 4.882559 1.404818 2.478910 14 C 2.842123 2.977943 5.883186 2.440107 3.839812 15 C 3.722909 3.832671 5.626655 2.925475 5.026485 16 C 1.734703 4.171890 7.186178 2.959713 4.269367 17 C 1.717227 6.248873 9.559032 5.019412 5.935897 18 C 2.539747 6.279884 8.836569 4.123385 5.350305 19 C 8.189419 11.526231 12.386645 8.035539 9.179202 20 C 3.984812 7.573588 9.562204 4.807006 6.061899 21 C 4.697306 8.642212 10.906864 6.124608 7.050947 22 C 6.072240 9.874940 11.722776 7.013707 7.961607 23 C 6.755949 10.156455 11.327526 6.815057 8.004539 24 C 6.293453 9.271952 10.041380 5.664048 7.149950 25 C 4.977458 7.949827 9.085684 4.526397 6.126531 26 C 5.239621 2.369810 3.620101 2.354711 2.964302 27 C 6.417341 3.621561 2.346225 2.649067 3.586781 28 C 7.575186 4.072907 1.343195 4.034812 4.585760 29 C 7.799609 3.615565 2.348954 4.945387 5.057137 30 C 6.865664 2.344451 3.607177 4.793869 4.634332 31 C 5.545924 1.353885 4.062410 3.678136 3.623686 32 H 8.058120 6.870820 6.612353 4.736134 3.122827 33 H 6.738226 3.345214 4.866259 4.243784 2.134601 34 H 4.174945 4.769775 5.748636 0.974052 3.193824 35 H 2.832920 2.247923 6.200979 3.357905 4.124848 36 H 2.453406 7.151715 10.636824 6.083246 6.861603 37 H 4.418431 8.631737 11.410545 6.619070 7.296341 38 H 6.772167 10.728970 12.764207 8.034049 8.809909 39 H 7.120607 9.731486 9.907514 5.854087 7.480955 40 H 4.917784 7.347695 8.089218 3.677773 5.628690 41 H 6.583544 4.512016 2.586519 2.261296 3.714070 42 H 8.832093 4.506323 2.587884 5.988186 6.019439 43 H 7.287388 2.556273 4.508229 5.759966 5.365109 44 H 4.097786 2.295516 6.132932 3.359039 2.079503 45 H 3.529993 3.835358 6.740256 2.708672 2.046900 46 H 4.207539 4.673688 5.548248 2.578858 5.132331 47 H 3.481128 4.402414 6.595644 3.916702 5.940373 48 H 4.618635 3.531001 4.882550 3.303003 5.218968 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470732 6.433698 0.000000 9 N 9.213696 11.324378 7.629218 0.000000 10 C 1.319479 1.359539 5.757546 10.016338 0.000000 11 C 2.201929 1.320056 5.656275 11.365801 2.088283 12 C 2.433889 3.602149 3.347016 10.005431 3.473433 13 C 3.282265 4.361563 2.971130 10.019776 4.255469 14 C 4.613240 5.856038 2.478039 10.050358 5.709918 15 C 5.706746 6.850638 3.165532 10.352465 6.719646 16 C 4.741010 6.423308 1.301393 8.886039 6.000172 17 C 6.087761 8.068848 2.308039 7.753326 7.405038 18 C 5.291400 7.393439 1.381204 6.860457 6.598337 19 C 8.286447 10.449484 6.488660 1.157800 9.171277 20 C 5.678583 7.904989 2.466499 5.386240 6.910559 21 C 6.593786 8.840134 3.731542 4.830830 7.790154 22 C 7.315515 9.569834 4.876906 3.508051 8.409596 23 C 7.228596 9.448636 5.082839 2.596128 8.229097 24 C 6.403028 8.578151 4.250879 3.509153 7.398350 25 C 5.572304 7.763852 2.869476 4.832729 6.694544 26 C 3.974798 4.258983 4.436167 11.377591 4.571697 27 C 4.318630 4.307256 5.220213 11.593881 4.644885 28 C 5.384470 4.840106 6.568738 12.923467 5.462034 29 C 6.077300 5.305170 7.225931 13.985110 6.143835 30 C 5.838436 5.262097 6.684979 13.814231 6.087952 31 C 4.854500 4.757398 5.348732 12.572552 5.350181 32 H 2.099379 2.151779 6.388404 9.748260 1.080648 33 H 3.230186 2.150226 6.131366 12.296100 3.149486 34 H 3.196857 4.953867 1.989101 8.185395 4.315654 35 H 5.108315 6.105181 3.321278 10.944464 6.143883 36 H 6.963830 8.968220 3.350659 7.705473 8.270211 37 H 6.962603 9.159869 4.068340 5.637024 8.184419 38 H 8.148827 10.386775 5.836382 3.486446 9.215159 39 H 6.656705 8.724439 4.893688 3.488567 7.530273 40 H 5.151489 7.234561 2.520581 5.648859 6.243939 41 H 4.115241 4.381570 4.989542 10.819225 4.448705 42 H 7.014202 6.012404 8.301162 14.995931 6.952491 43 H 6.635119 5.943191 7.431676 14.705220 6.862548 44 H 3.262831 3.973286 4.035738 10.906604 4.128596 45 H 2.517041 4.195413 2.730814 9.136836 3.752600 46 H 5.578992 6.864231 2.969647 9.615336 6.578055 47 H 6.621085 7.852120 3.465547 10.531986 7.696646 48 H 6.030032 6.830245 4.170457 11.310881 6.892784 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337449 1.550170 0.000000 14 C 4.755681 2.547985 1.560060 0.000000 15 C 5.825998 3.914211 2.550751 1.534577 0.000000 16 C 5.433954 2.956606 2.519083 1.506594 2.483369 17 C 7.215253 4.762273 4.811540 3.914158 4.678287 18 C 6.676628 4.354649 4.269939 3.670100 4.345202 19 C 10.405555 8.932905 8.939967 8.923898 9.256536 20 C 7.401383 5.332709 5.288857 4.937121 5.476640 21 C 8.389593 6.364591 6.525110 6.143603 6.766518 22 C 9.275373 7.444728 7.595369 7.343214 7.880828 23 C 9.276446 7.635823 7.630932 7.538006 7.919826 24 C 8.393982 6.804157 6.610737 6.600951 6.860468 25 C 7.410620 5.607019 5.353583 5.237967 5.549746 26 C 3.204840 2.506216 1.524008 2.531159 3.007448 27 C 3.585776 3.567370 2.536667 3.624140 3.676927 28 C 4.216059 4.697441 3.806866 4.769543 4.686283 29 C 4.522008 5.053059 4.347782 5.121566 5.140126 30 C 4.220701 4.367319 3.843092 4.414620 4.682511 31 C 3.565552 3.090522 2.553927 3.112108 3.645294 32 H 3.131690 4.459109 5.181266 6.615917 7.564972 33 H 1.081526 2.858230 3.533791 4.812066 5.838692 34 H 4.330563 2.639197 1.931185 2.516924 3.080888 35 H 4.882058 2.764151 2.165461 1.093078 2.160176 36 H 8.138542 5.719192 5.869575 4.950120 5.679314 37 H 8.625012 6.510561 6.806967 6.303870 7.043738 38 H 10.114042 8.304092 8.555260 8.274764 8.862231 39 H 8.648738 7.269438 6.960624 7.081612 7.203273 40 H 6.857526 5.127028 4.641942 4.613478 4.772080 41 H 3.893017 3.818176 2.738816 3.875536 3.820470 42 H 5.345597 6.097971 5.430693 6.173530 6.109570 43 H 4.877133 5.043948 4.688095 5.085035 5.399730 44 H 2.739814 1.091309 2.188556 2.812826 4.236296 45 H 3.312783 1.091497 2.178737 2.764244 4.187533 46 H 5.995616 4.196728 2.768768 2.164384 1.091919 47 H 6.786048 4.711300 3.502286 2.170086 1.092080 48 H 5.787710 4.240021 2.811284 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737536 6.609163 5.702664 0.000000 20 C 3.595657 2.535437 1.474314 4.228441 0.000000 21 C 4.715906 3.024820 2.502026 3.721409 1.400894 22 C 5.973021 4.402658 3.774264 2.455102 2.421011 23 C 6.315638 5.195994 4.264347 1.438328 2.790114 24 C 5.539662 4.938891 3.764966 2.455422 2.420930 25 C 4.155422 3.758400 2.487087 3.722705 1.400266 26 C 3.861096 6.236575 5.760362 10.324600 6.780061 27 C 4.887742 7.254506 6.588926 10.604585 7.422734 28 C 6.137823 8.539373 7.938889 11.952580 8.804186 29 C 6.574854 8.973954 8.562234 12.974740 9.576887 30 C 5.853877 8.177494 7.947014 12.754533 9.093688 31 C 4.505683 6.812036 6.585290 11.493621 7.752670 32 H 6.794390 8.027880 7.129956 8.996495 7.234735 33 H 5.689540 7.596719 7.198251 11.304656 8.074391 34 H 2.498509 4.254633 3.238594 7.131616 3.837382 35 H 2.120639 4.258130 4.328281 9.804374 5.703439 36 H 3.489110 1.079825 2.209507 6.601055 2.936011 37 H 4.817913 2.735739 2.724553 4.588809 2.160536 38 H 6.862120 5.069351 4.649798 2.672808 3.405716 39 H 6.185191 5.879155 4.636419 2.673508 3.405666 40 H 3.775450 4.026347 2.685157 4.598349 2.150295 41 H 4.926459 7.183795 6.342025 9.873599 6.990622 42 H 7.640131 10.040742 9.640468 14.000267 10.650486 43 H 6.487052 8.716783 8.629858 13.627495 9.850513 44 H 3.345119 5.071531 4.942255 9.817392 6.063232 45 H 2.569437 3.921429 3.503310 8.052711 4.427196 46 H 2.756640 4.792212 4.175577 8.556105 5.070420 47 H 2.695590 4.495208 4.396649 9.427637 5.582052 48 H 3.437608 5.711960 5.399994 10.231220 6.522180 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428474 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039691 9.088889 9.052722 7.960466 6.744978 27 C 8.742973 9.662090 9.429796 8.224160 7.130933 28 C 10.124835 11.048120 10.798524 9.574745 8.501749 29 C 10.856411 11.878736 11.758066 10.592768 9.439722 30 C 10.305040 11.424550 11.465033 10.395878 9.157480 31 C 8.941637 10.082129 10.177908 9.157453 7.889951 32 H 8.031658 8.485587 8.196423 7.411274 6.896157 33 H 9.086046 10.059236 10.123001 9.227873 8.162519 34 H 5.161027 6.046574 5.877839 4.761882 3.580787 35 H 6.797581 8.069327 8.395016 7.546216 6.170063 36 H 2.925186 4.245391 5.260724 5.278615 4.282388 37 H 1.084724 2.136002 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332236 9.136724 8.770688 7.509955 6.517916 42 H 11.935833 12.948630 12.801994 11.617410 10.484481 43 H 11.011478 12.183021 12.309374 11.289517 10.019153 44 H 7.008719 8.169533 8.490057 7.733632 6.498982 45 H 5.361574 6.453544 6.740625 6.028646 4.845864 46 H 6.427407 7.413027 7.282389 6.126797 4.895316 47 H 6.781926 7.935290 8.076630 7.110650 5.798433 48 H 7.826841 8.927755 8.917563 7.806753 6.524779 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540763 5.471668 6.257561 7.030353 7.084584 33 H 3.038480 3.522515 3.890524 3.874897 3.430501 34 H 3.200153 3.616440 5.002470 5.883954 5.639437 35 H 2.741852 4.021309 4.968898 5.020343 4.064572 36 H 7.287535 8.328400 9.606741 10.007799 9.164805 37 H 8.326314 9.168236 10.531897 11.147190 10.472146 38 H 10.062367 10.680513 12.066664 12.865766 12.364959 39 H 8.198415 8.280145 9.582962 10.695561 10.638791 40 H 5.936280 6.206554 7.557982 8.548063 8.358926 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166664 1.083613 44 H 2.743356 3.986071 4.912564 4.963866 4.030674 45 H 3.457080 4.471201 5.688121 6.112648 5.416165 46 H 3.348603 3.696530 4.803852 5.520240 5.293105 47 H 4.008417 4.732351 5.658983 5.992661 5.437895 48 H 2.668315 3.178570 3.940607 4.284068 3.914605 31 32 33 34 35 31 C 0.000000 32 H 6.387111 0.000000 33 H 2.975614 4.164453 0.000000 34 H 4.435081 4.943916 4.908542 0.000000 35 H 2.795154 7.125469 4.727477 3.521260 0.000000 36 H 7.803582 8.848366 8.522522 5.294934 5.201029 37 H 9.090464 8.495914 9.251847 5.689592 6.804105 38 H 11.009090 9.252736 10.899738 7.070249 8.938495 39 H 9.472696 7.448039 9.512820 5.041749 8.089530 40 H 7.147476 6.504936 7.574969 2.790714 5.628688 41 H 3.371744 5.127951 4.106730 3.184373 4.515703 42 H 3.388299 7.790166 4.636822 6.936790 6.027321 43 H 2.134360 7.878988 3.949431 6.557289 4.532511 44 H 2.796472 5.164341 2.700429 3.627731 2.583758 45 H 4.097985 4.600117 3.801253 2.521772 3.093849 46 H 4.290361 7.312743 6.170764 2.632691 3.062786 47 H 4.443583 8.541668 6.760770 3.904551 2.515626 48 H 3.114262 7.776419 5.645519 3.731952 2.484140 36 37 38 39 40 36 H 0.000000 37 H 2.306187 0.000000 38 H 4.709972 2.464870 0.000000 39 H 6.292945 4.959580 4.301173 0.000000 40 H 4.751894 4.297530 4.959421 2.479881 0.000000 41 H 8.260560 8.870272 10.178157 7.461165 5.546010 42 H 11.070013 12.230291 13.939940 11.681348 9.573543 43 H 9.652056 11.092714 13.090097 11.586813 9.265052 44 H 5.958021 7.006985 8.971807 8.262634 6.071618 45 H 4.827664 5.469914 7.274736 6.601303 4.537806 46 H 5.805258 6.863066 8.440570 6.354901 4.010010 47 H 5.388779 6.970715 8.869162 7.527227 5.132095 48 H 6.710797 8.106391 9.919706 8.072557 5.681635 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479965 5.961036 4.502696 0.000000 45 H 4.552117 7.167961 6.064813 1.778415 0.000000 46 H 3.525015 6.483675 6.129872 4.755635 4.375151 47 H 4.897469 6.913624 6.022619 4.918732 4.847409 48 H 3.518082 5.187045 4.626101 4.443804 4.750877 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361370 0.0722601 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9196131142 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000010 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 423. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3228 384. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2671. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 3268 2983. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 -0.000000027 -0.000003425 -0.000001545 2 9 -0.000001041 -0.000001393 -0.000000305 3 9 0.000001306 0.000003428 0.000001139 4 8 0.000000488 0.000001024 0.000000231 5 7 -0.000002224 0.000000784 0.000001097 6 7 -0.000002359 0.000001545 0.000001412 7 7 -0.000003278 0.000002434 0.000002077 8 7 0.000000612 -0.000000913 -0.000000577 9 7 0.000001212 0.000001248 0.000000184 10 6 -0.000002962 0.000002557 0.000002096 11 6 -0.000002832 0.000001522 0.000001562 12 6 -0.000001596 -0.000000220 0.000000387 13 6 -0.000000021 -0.000000053 0.000000057 14 6 0.000000694 -0.000001147 -0.000000751 15 6 0.000002136 -0.000000942 -0.000001102 16 6 0.000000551 -0.000001814 -0.000000967 17 6 0.000000145 -0.000003150 -0.000001409 18 6 0.000000448 -0.000001790 -0.000000928 19 6 0.000001206 0.000000619 0.000000045 20 6 0.000000571 -0.000001134 -0.000000719 21 6 0.000000051 -0.000001805 -0.000000839 22 6 0.000000088 -0.000001120 -0.000000575 23 6 0.000000911 0.000000094 -0.000000264 24 6 0.000001449 0.000000767 -0.000000226 25 6 0.000001227 0.000000161 -0.000000340 26 6 0.000000101 0.000000508 0.000000203 27 6 0.000000647 0.000001754 0.000000598 28 6 0.000000803 0.000002220 0.000000709 29 6 0.000000277 0.000001482 0.000000605 30 6 -0.000000334 0.000000259 0.000000229 31 6 -0.000000409 -0.000000212 -0.000000005 32 1 -0.000003184 0.000003293 0.000002477 33 1 -0.000002843 0.000000995 0.000001351 34 1 0.000000542 0.000000648 0.000000105 35 1 0.000000197 -0.000001913 -0.000000931 36 1 -0.000000099 -0.000003843 -0.000001712 37 1 -0.000000495 -0.000002754 -0.000001070 38 1 -0.000000186 -0.000001674 -0.000000670 39 1 0.000002004 0.000001706 0.000000150 40 1 0.000001697 0.000000605 -0.000000239 41 1 0.000001066 0.000002370 0.000000738 42 1 0.000000355 0.000001885 0.000000739 43 1 -0.000000745 -0.000000369 0.000000069 44 1 -0.000002063 -0.000001012 0.000000215 45 1 -0.000001692 -0.000000675 0.000000218 46 1 0.000002636 -0.000000159 -0.000000889 47 1 0.000002662 -0.000001791 -0.000001634 48 1 0.000002309 -0.000000599 -0.000000994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003843 RMS 0.000001445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000404 RMS 0.000000074 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= 7.73D-12 DEPred=-2.37D-12 R=-3.26D+00 Trust test=-3.26D+00 RLast= 3.52D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00204 0.00307 0.00342 0.00554 0.00700 Eigenvalues --- 0.00862 0.01022 0.01317 0.01495 0.01648 Eigenvalues --- 0.01750 0.01832 0.01930 0.02101 0.02112 Eigenvalues --- 0.02153 0.02162 0.02195 0.02200 0.02205 Eigenvalues --- 0.02212 0.02220 0.02227 0.02234 0.02243 Eigenvalues --- 0.02268 0.02276 0.02287 0.02338 0.02474 Eigenvalues --- 0.02491 0.02807 0.03203 0.03739 0.04586 Eigenvalues --- 0.04886 0.05168 0.05396 0.05508 0.05599 Eigenvalues --- 0.05668 0.06044 0.06678 0.06824 0.07035 Eigenvalues --- 0.07976 0.08247 0.08717 0.09532 0.12767 Eigenvalues --- 0.15027 0.15688 0.15949 0.15984 0.15987 Eigenvalues --- 0.16002 0.16005 0.16005 0.16012 0.16014 Eigenvalues --- 0.16048 0.16089 0.16276 0.17225 0.17754 Eigenvalues --- 0.18969 0.20197 0.21973 0.22034 0.22218 Eigenvalues --- 0.22971 0.22995 0.23458 0.23813 0.24209 Eigenvalues --- 0.24499 0.24660 0.24961 0.24975 0.25001 Eigenvalues --- 0.25176 0.25733 0.25913 0.26423 0.28041 Eigenvalues --- 0.29380 0.29564 0.30240 0.31245 0.31700 Eigenvalues --- 0.33340 0.34317 0.34531 0.34644 0.34686 Eigenvalues --- 0.34770 0.35022 0.35045 0.35456 0.35492 Eigenvalues --- 0.35517 0.35549 0.35571 0.35601 0.35704 Eigenvalues --- 0.35759 0.35879 0.36119 0.36500 0.38192 Eigenvalues --- 0.38528 0.39954 0.40565 0.42587 0.42705 Eigenvalues --- 0.43315 0.44137 0.45838 0.46290 0.46714 Eigenvalues --- 0.46977 0.47136 0.47388 0.47807 0.47862 Eigenvalues --- 0.48120 0.49497 0.50525 0.52619 0.52842 Eigenvalues --- 0.53515 0.54115 0.54491 0.56867 0.60117 Eigenvalues --- 0.65158 0.68757 1.31058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-1.38691369D-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= 2.04242982D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005211 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 0.00000 0.00000 3.27812 R2 3.24509 0.00000 0.00000 0.00000 0.00000 3.24509 R3 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R4 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 -0.00000 0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 -0.00000 0.00000 0.00000 0.00000 1.84069 R7 2.54744 -0.00000 0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 0.00000 0.00000 0.00000 0.00000 2.54279 R9 2.73856 -0.00000 0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R11 2.56916 0.00000 0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 -0.00000 0.00000 -0.00000 -0.00000 2.45928 R14 2.61010 0.00000 0.00000 0.00000 0.00000 2.61010 R15 2.18792 -0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 0.00000 0.00000 -0.00000 -0.00000 2.04213 R17 2.04379 -0.00000 0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 0.00000 0.00000 0.00000 0.00000 2.92940 R19 2.06227 -0.00000 0.00000 -0.00000 -0.00000 2.06227 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.94809 -0.00000 0.00000 -0.00000 -0.00000 2.94808 R22 2.87996 0.00000 0.00000 0.00000 0.00000 2.87996 R23 2.89993 0.00000 0.00000 0.00000 0.00000 2.89993 R24 2.84705 0.00000 0.00000 0.00000 0.00000 2.84705 R25 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 R26 2.06343 0.00000 0.00000 0.00000 0.00000 2.06343 R27 2.06373 0.00000 0.00000 -0.00000 -0.00000 2.06373 R28 2.06416 -0.00000 0.00000 -0.00000 -0.00000 2.06416 R29 2.58320 -0.00000 0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R31 2.78605 -0.00000 0.00000 -0.00000 -0.00000 2.78605 R32 2.71805 0.00000 0.00000 0.00000 0.00000 2.71805 R33 2.64731 0.00000 0.00000 0.00000 0.00000 2.64731 R34 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R35 2.61895 -0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R37 2.64540 0.00000 0.00000 0.00000 0.00000 2.64540 R38 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R39 2.64358 0.00000 0.00000 -0.00000 -0.00000 2.64358 R40 2.62105 0.00000 0.00000 0.00000 0.00000 2.62105 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63477 -0.00000 0.00000 -0.00000 -0.00000 2.63477 R44 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R45 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R46 2.04525 0.00000 0.00000 0.00000 0.00000 2.04525 R47 2.61831 -0.00000 0.00000 -0.00000 -0.00000 2.61831 R48 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61669 -0.00000 0.00000 -0.00000 -0.00000 2.61669 R51 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 A1 1.56220 0.00000 0.00000 0.00000 0.00000 1.56221 A2 1.87019 -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 0.000269 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-4.952020D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963065 7.943617 6.660929 2 9 0 -2.017620 10.800392 2.891138 3 9 0 2.343918 9.541018 -0.062681 4 8 0 1.107462 8.410660 4.434437 5 7 0 1.136161 11.165365 5.059631 6 7 0 2.178863 10.894574 5.869985 7 7 0 2.712426 12.542372 4.419275 8 7 0 -0.481843 7.355702 6.489845 9 7 0 3.710806 4.230058 12.044757 10 6 0 3.096941 11.744506 5.450732 11 6 0 1.473354 12.143683 4.199513 12 6 0 -0.086387 10.390970 5.135929 13 6 0 -0.045357 9.171864 4.179308 14 6 0 -1.329331 8.305121 4.363565 15 6 0 -1.300559 7.076330 3.444777 16 6 0 -1.461622 7.858339 5.796295 17 6 0 -2.194854 7.254239 8.033327 18 6 0 -0.875564 7.013296 7.768699 19 6 0 2.937370 4.703007 11.324608 20 6 0 0.107870 6.426485 8.697199 21 6 0 -0.142405 6.376773 10.074659 22 6 0 0.779879 5.809658 10.939792 23 6 0 1.975709 5.289860 10.430404 24 6 0 2.242091 5.342154 9.058073 25 6 0 1.310301 5.908346 8.200774 26 6 0 0.057526 9.665800 2.741239 27 6 0 1.171726 9.358321 1.961512 28 6 0 1.260264 9.850195 0.668261 29 6 0 0.278756 10.647979 0.102637 30 6 0 -0.837663 10.960985 0.871642 31 6 0 -0.925915 10.468060 2.162618 32 1 0 4.074891 11.795153 5.907732 33 1 0 0.791962 12.527166 3.452290 34 1 0 0.984167 7.984354 5.301523 35 1 0 -2.195671 8.924091 4.116278 36 1 0 -2.751510 7.048827 8.935526 37 1 0 -1.056103 6.799190 10.478819 38 1 0 0.585226 5.774245 12.005615 39 1 0 3.171166 4.938489 8.671772 40 1 0 1.505887 5.946634 7.135448 41 1 0 1.964080 8.743452 2.368305 42 1 0 0.391094 11.011752 -0.911542 43 1 0 -1.638637 11.581021 0.486659 44 1 0 -0.933305 11.037682 4.900454 45 1 0 -0.173296 10.049973 6.169145 46 1 0 -0.411235 6.478194 3.653641 47 1 0 -2.187171 6.460183 3.608851 48 1 0 -1.280145 7.382876 2.396568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823521 0.000000 3 F 8.713363 5.416095 0.000000 4 O 4.663109 4.225959 4.799021 0.000000 5 N 5.454124 3.844724 5.507745 2.824905 0.000000 6 N 5.981067 5.147123 6.087354 3.062438 1.348046 7 N 7.640992 5.267165 5.406649 4.432514 2.188793 8 N 2.555656 5.212983 7.462984 2.804198 4.379152 9 N 9.344340 12.640131 13.291529 9.064867 10.174442 10 C 7.254999 5.796690 5.984992 4.013155 2.081591 11 C 6.586420 3.962723 5.069324 3.758261 1.345588 12 C 4.073136 2.989377 5.801237 2.416402 1.449184 13 C 4.022444 2.863793 4.882559 1.404818 2.478911 14 C 2.842121 2.977946 5.883184 2.440107 3.839812 15 C 3.722868 3.832666 5.626648 2.925480 5.026487 16 C 1.734704 4.171899 7.186177 2.959714 4.269375 17 C 1.717227 6.248898 9.559036 5.019424 5.935944 18 C 2.539747 6.279888 8.836569 4.123387 5.350305 19 C 8.189419 11.526207 12.386641 8.035528 9.179126 20 C 3.984812 7.573580 9.562203 4.807003 6.061870 21 C 4.697305 8.642211 10.906874 6.124620 7.050947 22 C 6.072239 9.874931 11.722785 7.013713 7.961585 23 C 6.755950 10.156435 11.327522 6.815047 8.004474 24 C 6.293454 9.271925 10.041364 5.664020 7.149854 25 C 4.977460 7.949805 9.085668 4.526369 6.126447 26 C 5.239642 2.369810 3.620100 2.354710 2.964302 27 C 6.417352 3.621561 2.346224 2.649065 3.586783 28 C 7.575197 4.072908 1.343195 4.034810 4.585761 29 C 7.799626 3.615565 2.348954 4.945385 5.057135 30 C 6.865689 2.344451 3.607177 4.793868 4.634328 31 C 5.545953 1.353885 4.062410 3.678136 3.623683 32 H 8.058192 6.870814 6.612354 4.736141 3.122826 33 H 6.738287 3.345204 4.866279 4.243793 2.134601 34 H 4.174960 4.769775 5.748635 0.974052 3.193814 35 H 2.832926 2.247927 6.200981 3.357904 4.124842 36 H 2.453405 7.151745 10.636829 6.083260 6.861664 37 H 4.418428 8.631746 11.410565 6.619094 7.296377 38 H 6.772165 10.728964 12.764222 8.034062 8.809904 39 H 7.120610 9.731451 9.907486 5.854046 7.480828 40 H 4.917788 7.347669 8.089188 3.677720 5.628576 41 H 6.583549 4.512016 2.586519 2.261293 3.714074 42 H 8.832109 4.506323 2.587884 5.988184 6.019437 43 H 7.287416 2.556273 4.508229 5.759965 5.365104 44 H 4.097857 2.295516 6.132936 3.359040 2.079503 45 H 3.530070 3.835360 6.740256 2.708672 2.046900 46 H 4.207504 4.673679 5.548226 2.578858 5.132330 47 H 3.481058 4.402417 6.595640 3.916703 5.940373 48 H 4.618596 3.530989 4.882552 3.303016 5.218971 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470704 6.433673 0.000000 9 N 9.213601 11.324280 7.629221 0.000000 10 C 1.319479 1.359539 5.757521 10.016233 0.000000 11 C 2.201929 1.320056 5.656250 11.365716 2.088283 12 C 2.433889 3.602149 3.346987 10.005370 3.473433 13 C 3.282266 4.361568 2.971118 10.019755 4.255472 14 C 4.613241 5.856039 2.478043 10.050364 5.709920 15 C 5.706751 6.850643 3.165562 10.352522 6.719653 16 C 4.741021 6.423318 1.301393 8.886041 6.000183 17 C 6.087815 8.068898 2.308038 7.753326 7.405092 18 C 5.291404 7.393443 1.381205 6.860457 6.598342 19 C 8.286359 10.449395 6.488662 1.157800 9.171182 20 C 5.678554 7.904962 2.466499 5.386240 6.910531 21 C 6.593792 8.840138 3.731542 4.830829 7.790161 22 C 7.315495 9.569813 4.876907 3.508050 8.409576 23 C 7.228521 9.448564 5.082841 2.596128 8.229019 24 C 6.402911 8.578042 4.250881 3.509154 7.398229 25 C 5.572203 7.763761 2.869477 4.832731 6.694443 26 C 3.974796 4.258986 4.436160 11.377574 4.571697 27 C 4.318629 4.307265 5.220208 11.593871 4.644889 28 C 5.384467 4.840113 6.568734 12.923458 5.462036 29 C 6.077295 5.305170 7.225927 13.985096 6.143831 30 C 5.838430 5.262092 6.684974 13.814212 6.087945 31 C 4.854496 4.757394 5.348726 12.572531 5.350176 32 H 2.099379 2.151779 6.388380 9.748144 1.080648 33 H 3.230186 2.150226 6.131342 12.296022 3.149486 34 H 3.196847 4.953864 1.989094 8.185384 4.315649 35 H 5.108310 6.105176 3.321275 10.944460 6.143879 36 H 6.963899 8.968286 3.350659 7.705472 8.270282 37 H 6.962653 9.159914 4.068341 5.637023 8.184472 38 H 8.148829 10.386774 5.836383 3.486444 9.215162 39 H 6.656547 8.724288 4.893690 3.488570 7.530104 40 H 5.151349 7.234438 2.520584 5.648860 6.243800 41 H 4.115242 4.381585 4.989537 10.819220 4.448714 42 H 7.014197 6.012403 8.301159 14.995918 6.952487 43 H 6.635112 5.943182 7.431671 14.705198 6.862540 44 H 3.262831 3.973283 4.035710 10.906539 4.128595 45 H 2.517042 4.195413 2.730777 9.136766 3.752600 46 H 5.578996 6.864234 2.969691 9.615414 6.578061 47 H 6.621088 7.852124 3.465577 10.532051 7.696651 48 H 6.030040 6.830253 4.170485 11.310942 6.892795 11 12 13 14 15 11 C 0.000000 12 C 2.526196 0.000000 13 C 3.337454 1.550170 0.000000 14 C 4.755682 2.547984 1.560059 0.000000 15 C 5.826001 3.914211 2.550751 1.534577 0.000000 16 C 5.433963 2.956615 2.519087 1.506595 2.483368 17 C 7.215298 4.762313 4.811557 3.914158 4.678270 18 C 6.676629 4.354648 4.269940 3.670102 4.345215 19 C 10.405477 8.932848 8.939946 8.923904 9.256589 20 C 7.401356 5.332684 5.288848 4.937124 5.476669 21 C 8.389592 6.364587 6.525113 6.143607 6.766537 22 C 9.275351 7.444707 7.595366 7.343218 7.880858 23 C 9.276381 7.635773 7.630914 7.538011 7.919873 24 C 8.393888 6.804085 6.610707 6.600957 6.860527 25 C 7.410539 5.606954 5.353554 5.237972 5.549800 26 C 3.204845 2.506217 1.524008 2.531158 3.007444 27 C 3.585787 3.567372 2.536667 3.624138 3.676922 28 C 4.216069 4.697443 3.806866 4.769542 4.686276 29 C 4.522011 5.053060 4.347782 5.121566 5.140118 30 C 4.220699 4.367319 3.843092 4.414621 4.682504 31 C 3.565550 3.090523 2.553928 3.112109 3.645288 32 H 3.131690 4.459109 5.181268 6.615920 7.564979 33 H 1.081526 2.858229 3.533796 4.812065 5.838692 34 H 4.330559 2.639188 1.931182 2.516928 3.080907 35 H 4.882052 2.764145 2.165459 1.093078 2.160176 36 H 8.138602 5.719242 5.869596 4.950120 5.679290 37 H 8.625047 6.510584 6.806984 6.303872 7.043743 38 H 10.114036 8.304083 8.555263 8.274768 8.862255 39 H 8.648611 7.269346 6.960582 7.081619 7.203344 40 H 6.857418 5.126942 4.641899 4.613486 4.772149 41 H 3.893033 3.818177 2.738815 3.875533 3.820466 42 H 5.345600 6.097972 5.430694 6.173530 6.109563 43 H 4.877126 5.043948 4.688096 5.085037 5.399723 44 H 2.739811 1.091309 2.188557 2.812823 4.236293 45 H 3.312782 1.091497 2.178737 2.764243 4.187536 46 H 5.995616 4.196728 2.768763 2.164383 1.091920 47 H 6.786051 4.711300 3.502286 2.170087 1.092080 48 H 5.787715 4.240023 2.811289 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430408 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737538 6.609163 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715906 3.024818 2.502025 3.721409 1.400894 22 C 5.973021 4.402657 3.774263 2.455102 2.421011 23 C 6.315639 5.195994 4.264347 1.438328 2.790114 24 C 5.539664 4.938892 3.764966 2.455422 2.420930 25 C 4.155424 3.758401 2.487088 3.722705 1.400266 26 C 3.861099 6.236589 5.760363 10.324583 6.780055 27 C 4.887742 7.254513 6.588927 10.604575 7.422730 28 C 6.137824 8.539381 7.938890 11.952571 8.804183 29 C 6.574857 8.973966 8.562236 12.974727 9.576884 30 C 5.853882 8.177510 7.947017 12.754515 9.093682 31 C 4.505689 6.812054 6.585293 11.493601 7.752664 32 H 6.794402 8.027936 7.129962 8.996390 7.234707 33 H 5.689547 7.596758 7.198250 11.304584 8.074365 34 H 2.498512 4.254644 3.238597 7.131605 3.837378 35 H 2.120639 4.258131 4.328279 9.804370 5.703435 36 H 3.489111 1.079825 2.209507 6.601056 2.936011 37 H 4.817912 2.735736 2.724552 4.588809 2.160536 38 H 6.862120 5.069349 4.649797 2.672808 3.405717 39 H 6.185193 5.879157 4.636420 2.673509 3.405666 40 H 3.775454 4.026351 2.685159 4.598348 2.150296 41 H 4.926456 7.183799 6.342024 9.873593 6.990619 42 H 7.640133 10.040753 9.640470 14.000255 10.650483 43 H 6.487058 8.716801 8.629861 13.627474 9.850508 44 H 3.345126 5.071572 4.942251 9.817331 6.063205 45 H 2.569447 3.921479 3.503308 8.052645 4.427164 46 H 2.756643 4.792202 4.175601 8.556178 5.070466 47 H 2.695584 4.495172 4.396656 9.427698 5.582081 48 H 3.437607 5.711943 5.400006 10.231276 6.522209 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399884 0.000000 24 C 2.791004 2.428474 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039696 9.088888 9.052708 7.960442 6.744955 27 C 8.742981 9.662094 9.429788 8.224139 7.130913 28 C 10.124844 11.048125 10.798516 9.574725 8.501731 29 C 10.856417 11.878737 11.758055 10.592747 9.439704 30 C 10.305042 11.424546 11.465018 10.395855 9.157460 31 C 8.941639 10.082125 10.177891 9.157428 7.889930 32 H 8.031669 8.485569 8.196339 7.411141 6.896049 33 H 9.086041 10.059213 10.122941 9.227789 8.162448 34 H 5.161038 6.046579 5.877829 4.761855 3.580758 35 H 6.797575 8.069320 8.395012 7.546214 6.170062 36 H 2.925185 4.245389 5.260724 5.278617 4.282390 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145665 1.083807 41 H 8.332247 9.136732 8.770683 7.509935 6.517894 42 H 11.935839 12.948631 12.801984 11.617390 10.484464 43 H 11.011478 12.183015 12.309357 11.289493 10.019134 44 H 7.008708 8.169507 8.490004 7.733562 6.498920 45 H 5.361566 6.453518 6.740566 6.028563 4.845787 46 H 6.427443 7.413076 7.282456 6.126877 4.895389 47 H 6.781938 7.935317 8.076683 7.110722 5.798499 48 H 7.826862 8.927787 8.917613 7.806814 6.524834 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791772 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540762 5.471670 6.257560 7.030347 7.084577 33 H 3.038488 3.522531 3.890540 3.874906 3.430502 34 H 3.200152 3.616440 5.002470 5.883954 5.639436 35 H 2.741853 4.021310 4.968901 5.020348 4.064577 36 H 7.287552 8.328410 9.606750 10.007813 9.164825 37 H 8.326330 9.168255 10.531915 11.147205 10.472159 38 H 10.062372 10.680524 12.066675 12.865772 12.364960 39 H 8.198380 8.280112 9.582932 10.695531 10.638759 40 H 5.936246 6.206519 7.557951 8.548036 8.358900 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874755 3.381178 2.166665 1.083613 44 H 2.743358 3.986074 4.912568 4.963870 4.030676 45 H 3.457080 4.471201 5.688122 6.112649 5.416166 46 H 3.348588 3.696511 4.803831 5.520219 5.293087 47 H 4.008416 4.732348 5.658981 5.992660 5.437896 48 H 2.668315 3.178573 3.940607 4.284062 3.914595 31 32 33 34 35 31 C 0.000000 32 H 6.387106 0.000000 33 H 2.975613 4.164453 0.000000 34 H 4.435080 4.943911 4.908539 0.000000 35 H 2.795158 7.125465 4.727471 3.521261 0.000000 36 H 7.803604 8.848440 8.522574 5.294948 5.201031 37 H 9.090477 8.495975 9.251874 5.689615 6.804098 38 H 11.009090 9.252744 10.899728 7.070261 8.938487 39 H 9.472662 7.447850 9.512709 5.041710 8.089529 40 H 7.147447 6.504786 7.574876 2.790659 5.628691 41 H 3.371744 5.127958 4.106748 3.184372 4.515702 42 H 3.388299 7.790159 4.636831 6.936789 6.027326 43 H 2.134360 7.878978 3.949426 6.557288 4.532516 44 H 2.796474 5.164340 2.700424 3.627722 2.583750 45 H 4.097986 4.600118 3.801251 2.521760 3.093844 46 H 4.290347 7.312750 6.170761 2.632713 3.062786 47 H 4.443584 8.541674 6.760772 3.904564 2.515631 48 H 3.114254 7.776431 5.645520 3.731976 2.484137 36 37 38 39 40 36 H 0.000000 37 H 2.306182 0.000000 38 H 4.709970 2.464869 0.000000 39 H 6.292947 4.959580 4.301173 0.000000 40 H 4.751898 4.297531 4.959421 2.479880 0.000000 41 H 8.260565 8.870293 10.178172 7.461132 5.545970 42 H 11.070026 12.230306 13.939947 11.681320 9.573517 43 H 9.652079 11.092724 13.090094 11.586782 9.265028 44 H 5.958073 7.007000 8.971790 8.262547 6.071542 45 H 4.827725 5.469939 7.274723 6.601200 4.537708 46 H 5.805241 6.863086 8.440614 6.354993 4.010099 47 H 5.388733 6.970703 8.869179 7.527317 5.132182 48 H 6.710773 8.106397 9.919732 8.072631 5.681703 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529593 0.000000 44 H 4.479967 5.961040 4.502699 0.000000 45 H 4.552116 7.167962 6.064814 1.778414 0.000000 46 H 3.524997 6.483654 6.129856 4.755631 4.375155 47 H 4.897465 6.913623 6.022621 4.918731 4.847410 48 H 3.518091 5.187039 4.626089 4.443799 4.750880 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775862 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361361 0.0722606 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9196266536 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000050 -0.000026 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2941. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3341 640. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 3268 2983. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000126 -0.000003363 -0.000001591 2 9 -0.000000942 -0.000001498 -0.000000329 3 9 0.000001520 0.000003379 0.000000995 4 8 0.000000665 0.000000787 0.000000540 5 7 -0.000002440 0.000001328 0.000001030 6 7 -0.000002183 0.000001587 0.000001521 7 7 -0.000003258 0.000002777 0.000002312 8 7 0.000000754 -0.000001222 -0.000000744 9 7 0.000001257 0.000001221 0.000000085 10 6 -0.000002878 0.000002281 0.000001987 11 6 -0.000002798 0.000000965 0.000001331 12 6 -0.000001668 -0.000000678 0.000000286 13 6 -0.000000185 0.000000560 -0.000000041 14 6 0.000000558 -0.000001462 -0.000000796 15 6 0.000002336 -0.000000889 -0.000001043 16 6 0.000000251 -0.000001463 -0.000000825 17 6 0.000000043 -0.000002949 -0.000001407 18 6 0.000000481 -0.000001752 -0.000001030 19 6 0.000001047 0.000000661 0.000000153 20 6 0.000000607 -0.000001188 -0.000000617 21 6 0.000000045 -0.000001690 -0.000000918 22 6 0.000000359 -0.000001247 -0.000000549 23 6 0.000000808 0.000000165 -0.000000316 24 6 0.000001468 0.000000724 -0.000000158 25 6 0.000001251 0.000000067 -0.000000343 26 6 0.000000025 0.000000551 0.000000245 27 6 0.000000757 0.000001786 0.000000507 28 6 0.000000521 0.000002264 0.000001060 29 6 0.000000269 0.000001496 0.000000509 30 6 -0.000000313 0.000000234 0.000000158 31 6 -0.000000484 -0.000000225 0.000000223 32 1 -0.000003177 0.000003344 0.000002489 33 1 -0.000002823 0.000001027 0.000001378 34 1 0.000000667 0.000000653 0.000000116 35 1 0.000000098 -0.000002012 -0.000000935 36 1 -0.000000047 -0.000003878 -0.000001702 37 1 -0.000000504 -0.000002710 -0.000001069 38 1 -0.000000180 -0.000001645 -0.000000694 39 1 0.000001954 0.000001675 0.000000150 40 1 0.000001644 0.000000610 -0.000000261 41 1 0.000001074 0.000002404 0.000000705 42 1 0.000000333 0.000001885 0.000000744 43 1 -0.000000757 -0.000000383 0.000000049 44 1 -0.000002074 -0.000000985 0.000000139 45 1 -0.000001705 -0.000000642 0.000000227 46 1 0.000002541 -0.000000174 -0.000000947 47 1 0.000002622 -0.000001771 -0.000001633 48 1 0.000002334 -0.000000606 -0.000000991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003878 RMS 0.000001446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000358 RMS 0.000000069 Search for a local minimum. Step number 146 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 146 DE= 1.14D-11 DEPred=-4.95D-11 R=-2.30D-01 Trust test=-2.30D-01 RLast= 1.65D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00204 0.00307 0.00342 0.00554 0.00700 Eigenvalues --- 0.00862 0.01022 0.01317 0.01495 0.01648 Eigenvalues --- 0.01750 0.01832 0.01930 0.02101 0.02112 Eigenvalues --- 0.02153 0.02162 0.02195 0.02200 0.02205 Eigenvalues --- 0.02212 0.02220 0.02227 0.02234 0.02243 Eigenvalues --- 0.02268 0.02276 0.02287 0.02338 0.02474 Eigenvalues --- 0.02491 0.02807 0.03203 0.03739 0.04586 Eigenvalues --- 0.04886 0.05168 0.05396 0.05508 0.05599 Eigenvalues --- 0.05668 0.06044 0.06678 0.06824 0.07035 Eigenvalues --- 0.07976 0.08247 0.08717 0.09532 0.12767 Eigenvalues --- 0.15027 0.15688 0.15949 0.15984 0.15987 Eigenvalues --- 0.16002 0.16005 0.16005 0.16012 0.16014 Eigenvalues --- 0.16048 0.16089 0.16276 0.17225 0.17754 Eigenvalues --- 0.18969 0.20197 0.21973 0.22034 0.22218 Eigenvalues --- 0.22971 0.22995 0.23458 0.23813 0.24209 Eigenvalues --- 0.24499 0.24660 0.24961 0.24975 0.25001 Eigenvalues --- 0.25176 0.25733 0.25913 0.26423 0.28041 Eigenvalues --- 0.29380 0.29564 0.30240 0.31245 0.31700 Eigenvalues --- 0.33340 0.34317 0.34531 0.34644 0.34686 Eigenvalues --- 0.34770 0.35022 0.35045 0.35456 0.35492 Eigenvalues --- 0.35517 0.35549 0.35571 0.35601 0.35704 Eigenvalues --- 0.35759 0.35879 0.36119 0.36500 0.38192 Eigenvalues --- 0.38528 0.39954 0.40565 0.42587 0.42705 Eigenvalues --- 0.43315 0.44137 0.45838 0.46290 0.46714 Eigenvalues --- 0.46977 0.47136 0.47388 0.47807 0.47862 Eigenvalues --- 0.48120 0.49497 0.50525 0.52619 0.52842 Eigenvalues --- 0.53515 0.54115 0.54491 0.56867 0.60117 Eigenvalues --- 0.65158 0.68757 1.31058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-6.13095753D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04242957D-03 Quartic linear search produced a step of -0.65440. Iteration 1 RMS(Cart)= 0.00003478 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27812 -0.00000 -0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 0.00000 -0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 -0.00000 -0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 0.00000 0.00000 0.00000 0.00000 2.65472 R6 1.84069 -0.00000 -0.00000 0.00000 -0.00000 1.84069 R7 2.54744 0.00000 0.00000 0.00000 0.00000 2.54744 R8 2.54279 -0.00000 -0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 -0.00000 -0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R12 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 0.00000 0.00000 -0.00000 0.00000 2.45928 R14 2.61010 -0.00000 -0.00000 0.00000 -0.00000 2.61010 R15 2.18792 -0.00000 -0.00000 0.00000 -0.00000 2.18792 R16 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R17 2.04379 -0.00000 0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 -0.00000 -0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 0.00000 0.00000 -0.00000 0.00000 2.06227 R20 2.06263 -0.00000 0.00000 -0.00000 0.00000 2.06263 R21 2.94808 0.00000 0.00000 0.00000 0.00000 2.94809 R22 2.87996 -0.00000 -0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 -0.00000 -0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 -0.00000 -0.00000 -0.00000 -0.00000 2.84705 R25 2.06562 0.00000 -0.00000 0.00000 -0.00000 2.06562 R26 2.06343 -0.00000 -0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R28 2.06416 -0.00000 0.00000 -0.00000 0.00000 2.06416 R29 2.58320 0.00000 0.00000 0.00000 0.00000 2.58320 R30 2.04057 -0.00000 -0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 0.00000 0.00000 -0.00000 0.00000 2.78605 R32 2.71805 0.00000 -0.00000 0.00000 0.00000 2.71805 R33 2.64731 -0.00000 -0.00000 0.00000 -0.00000 2.64731 R34 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R35 2.61895 0.00000 0.00000 -0.00000 0.00000 2.61895 R36 2.04983 0.00000 0.00000 -0.00000 -0.00000 2.04983 R37 2.64540 -0.00000 -0.00000 0.00000 -0.00000 2.64540 R38 2.04852 -0.00000 -0.00000 -0.00000 -0.00000 2.04852 R39 2.64358 0.00000 0.00000 -0.00000 0.00000 2.64358 R40 2.62105 -0.00000 -0.00000 0.00000 0.00000 2.62105 R41 2.04872 -0.00000 -0.00000 0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63477 0.00000 0.00000 -0.00000 0.00000 2.63477 R44 2.63587 -0.00000 -0.00000 0.00000 -0.00000 2.63587 R45 2.62003 -0.00000 -0.00000 -0.00000 -0.00000 2.62003 R46 2.04525 -0.00000 -0.00000 -0.00000 -0.00000 2.04525 R47 2.61831 0.00000 0.00000 -0.00000 0.00000 2.61831 R48 2.62919 -0.00000 -0.00000 0.00000 -0.00000 2.62919 R49 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61669 0.00000 0.00000 0.00000 0.00000 2.61669 R51 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 A1 1.56221 -0.00000 -0.00000 -0.00000 -0.00000 1.56220 A2 1.87019 0.00000 0.00000 -0.00000 0.00000 1.87019 A3 1.91396 -0.00000 -0.00000 -0.00000 -0.00000 1.91396 A4 2.11010 -0.00000 -0.00000 -0.00000 -0.00000 2.11010 A5 2.25696 0.00000 0.00000 0.00000 0.00000 2.25696 A6 1.79034 0.00000 0.00000 -0.00000 0.00000 1.79034 A7 1.78701 0.00000 -0.00000 -0.00000 -0.00000 1.78701 A8 1.95474 -0.00000 -0.00000 0.00000 -0.00000 1.95473 A9 2.00678 -0.00000 0.00000 0.00000 0.00000 2.00678 A10 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A11 2.15231 -0.00000 -0.00000 -0.00000 -0.00000 2.15231 A12 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.14307 0.00000 0.00000 0.00000 0.00000 2.14307 A14 2.21343 -0.00000 -0.00000 -0.00000 -0.00000 2.21343 A15 1.94488 -0.00000 -0.00000 -0.00000 -0.00000 1.94488 A16 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A17 1.85871 -0.00000 -0.00000 -0.00000 -0.00000 1.85871 A18 1.93203 -0.00000 0.00000 0.00000 0.00000 1.93203 A19 1.91832 0.00000 0.00000 -0.00000 0.00000 1.91832 A20 1.90455 0.00000 -0.00000 0.00000 0.00000 1.90455 A21 1.91323 -0.00000 -0.00000 -0.00000 -0.00000 1.91323 A22 1.93146 0.00000 -0.00000 -0.00000 -0.00000 1.93146 A23 1.86668 0.00000 0.00000 0.00000 0.00000 1.86668 A24 1.92012 0.00000 0.00000 0.00000 0.00000 1.92012 A25 1.90626 -0.00000 0.00000 0.00000 0.00000 1.90626 A26 1.92525 -0.00000 0.00000 -0.00000 -0.00000 1.92525 A27 1.93770 0.00000 -0.00000 -0.00000 -0.00000 1.93770 A28 1.92767 -0.00000 -0.00000 -0.00000 -0.00000 1.92767 A29 1.88702 0.00000 0.00000 0.00000 0.00000 1.88702 A30 1.91087 0.00000 0.00000 0.00000 0.00000 1.91087 A31 1.91011 -0.00000 0.00000 -0.00000 0.00000 1.91011 A32 1.88964 0.00000 0.00000 0.00000 0.00000 1.88964 A33 1.91705 0.00000 0.00000 0.00000 0.00000 1.91705 A34 1.92474 -0.00000 -0.00000 -0.00000 -0.00000 1.92474 A35 1.92856 -0.00000 -0.00000 -0.00000 -0.00000 1.92856 A36 1.90015 -0.00000 -0.00000 -0.00000 -0.00000 1.90015 A37 1.89871 -0.00000 -0.00000 0.00000 -0.00000 1.89871 A38 1.89408 0.00000 0.00000 -0.00000 0.00000 1.89408 A39 1.98777 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0.00000 2.09026 A58 2.09188 -0.00000 -0.00000 0.00000 -0.00000 2.09188 A59 2.10104 0.00000 0.00000 -0.00000 0.00000 2.10104 A60 2.08712 -0.00000 -0.00000 0.00000 -0.00000 2.08712 A61 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A62 2.10304 0.00000 0.00000 -0.00000 -0.00000 2.10304 A63 2.10460 0.00000 -0.00000 0.00000 0.00000 2.10460 A64 2.08331 -0.00000 -0.00000 0.00000 -0.00000 2.08331 A65 2.09525 0.00000 0.00000 -0.00000 0.00000 2.09525 A66 2.10619 0.00000 0.00000 0.00000 0.00000 2.10619 A67 2.12969 -0.00000 -0.00000 -0.00000 -0.00000 2.12969 A68 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 A69 2.08798 -0.00000 -0.00000 -0.00000 -0.00000 2.08798 A70 2.09456 0.00000 0.00000 0.00000 0.00000 2.09456 A71 2.10063 0.00000 0.00000 -0.00000 -0.00000 2.10063 A72 2.06855 -0.00000 -0.00000 -0.00000 -0.00000 2.06855 A73 2.07361 -0.00000 -0.00000 -0.00000 -0.00000 2.07361 A74 2.14102 0.00000 0.00000 0.00000 0.00000 2.14102 A75 2.06273 -0.00000 -0.00000 -0.00000 -0.00000 2.06273 A76 2.09680 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-0.00000 -0.00000 -0.00000 -0.00000 0.00408 D101 -3.11013 -0.00000 -0.00000 -0.00000 -0.00000 -3.11013 D102 0.02546 -0.00000 0.00000 0.00000 0.00000 0.02546 D103 0.00023 -0.00000 -0.00000 0.00000 -0.00000 0.00023 D104 3.13583 -0.00000 -0.00000 0.00000 0.00000 3.13583 D105 -0.02050 -0.00000 0.00000 -0.00000 -0.00000 -0.02050 D106 3.10838 0.00000 0.00000 -0.00000 0.00000 3.10838 D107 -3.13041 -0.00000 0.00000 -0.00000 -0.00000 -3.13041 D108 -0.00154 0.00000 0.00000 -0.00000 0.00000 -0.00154 D109 3.14065 0.00000 -0.00000 0.00000 0.00000 3.14065 D110 0.00121 -0.00000 -0.00000 0.00000 -0.00000 0.00121 D111 0.00507 0.00000 -0.00000 -0.00000 -0.00000 0.00507 D112 -3.13437 -0.00000 -0.00000 -0.00000 -0.00000 -3.13437 D113 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D114 -0.00006 -0.00000 0.00000 -0.00000 -0.00000 -0.00006 D115 -0.00135 0.00000 0.00000 -0.00000 0.00000 -0.00135 D116 3.13938 0.00000 0.00000 -0.00000 0.00000 3.13938 D117 0.00006 -0.00000 -0.00000 0.00000 -0.00000 0.00006 D118 3.14050 0.00000 -0.00000 0.00000 0.00000 3.14050 D119 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D120 -0.00021 0.00000 -0.00000 -0.00000 -0.00000 -0.00021 D121 3.13044 0.00000 -0.00000 0.00000 0.00000 3.13044 D122 0.00140 -0.00000 -0.00000 0.00000 -0.00000 0.00140 D123 -0.01003 0.00000 -0.00000 0.00000 0.00000 -0.01003 D124 -3.13907 -0.00000 -0.00000 0.00000 -0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.194475D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963039 7.943692 6.660952 2 9 0 -2.017631 10.800371 2.891126 3 9 0 2.343928 9.541032 -0.062677 4 8 0 1.107474 8.410683 4.434446 5 7 0 1.136140 11.165388 5.059626 6 7 0 2.178839 10.894612 5.869989 7 7 0 2.712400 12.542397 4.419264 8 7 0 -0.481839 7.355690 6.489843 9 7 0 3.710784 4.229984 12.044739 10 6 0 3.096914 11.744545 5.450732 11 6 0 1.473332 12.143697 4.199499 12 6 0 -0.086402 10.390981 5.135923 13 6 0 -0.045354 9.171872 4.179308 14 6 0 -1.329317 8.305112 4.363565 15 6 0 -1.300518 7.076309 3.444793 16 6 0 -1.461610 7.858350 5.796299 17 6 0 -2.194833 7.254307 8.033350 18 6 0 -0.875555 7.013314 7.768707 19 6 0 2.937352 4.702948 11.324595 20 6 0 0.107872 6.426482 8.697202 21 6 0 -0.142393 6.376784 10.074664 22 6 0 0.779885 5.809650 10.939792 23 6 0 1.975697 5.289820 10.430397 24 6 0 2.242069 5.342100 9.058063 25 6 0 1.310285 5.908311 8.200769 26 6 0 0.057528 9.665802 2.741237 27 6 0 1.171733 9.358331 1.961514 28 6 0 1.260268 9.850200 0.668261 29 6 0 0.278753 10.647970 0.102631 30 6 0 -0.837671 10.960968 0.871632 31 6 0 -0.925921 10.468048 2.162610 32 1 0 4.074862 11.795203 5.907737 33 1 0 0.791942 12.527169 3.452267 34 1 0 0.984176 7.984368 5.301527 35 1 0 -2.195665 8.924065 4.116262 36 1 0 -2.751484 7.048926 8.935558 37 1 0 -1.056077 6.799224 10.478830 38 1 0 0.585239 5.774247 12.005617 39 1 0 3.171131 4.938410 8.671756 40 1 0 1.505862 5.946589 7.135442 41 1 0 1.964093 8.743473 2.368312 42 1 0 0.391089 11.011740 -0.911549 43 1 0 -1.638651 11.580993 0.486644 44 1 0 -0.933326 11.037683 4.900442 45 1 0 -0.173310 10.049988 6.169140 46 1 0 -0.411194 6.478182 3.653682 47 1 0 -2.187129 6.460159 3.608858 48 1 0 -1.280084 7.382842 2.396581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823484 0.000000 3 F 8.713356 5.416095 0.000000 4 O 4.663098 4.225958 4.799023 0.000000 5 N 5.454066 3.844724 5.507747 2.824902 0.000000 6 N 5.981008 5.147122 6.087361 3.062435 1.348047 7 N 7.640933 5.267167 5.406640 4.432502 2.188793 8 N 2.555657 5.212989 7.462989 2.804208 4.379175 9 N 9.344341 12.640149 13.291541 9.064879 10.174499 10 C 7.254939 5.796691 5.984993 4.013146 2.081592 11 C 6.586363 3.962725 5.069314 3.758250 1.345588 12 C 4.073079 2.989375 5.801238 2.416400 1.449184 13 C 4.022421 2.863791 4.882559 1.404818 2.478910 14 C 2.842122 2.977947 5.883183 2.440107 3.839812 15 C 3.722903 3.832679 5.626650 2.925473 5.026485 16 C 1.734703 4.171892 7.186177 2.959715 4.269367 17 C 1.717227 6.248875 9.559033 5.019417 5.935905 18 C 2.539747 6.279883 8.836572 4.123389 5.350304 19 C 8.189420 11.526223 12.386653 8.035540 9.179179 20 C 3.984813 7.573584 9.562209 4.807010 6.061891 21 C 4.697305 8.642214 10.906876 6.124620 7.050956 22 C 6.072239 9.874939 11.722789 7.013717 7.961608 23 C 6.755950 10.156448 11.327533 6.815059 8.004520 24 C 6.293455 9.271940 10.041380 5.664040 7.149914 25 C 4.977461 7.949817 9.085682 4.526388 6.126497 26 C 5.239623 2.369810 3.620101 2.354711 2.964303 27 C 6.417341 3.621561 2.346225 2.649067 3.586784 28 C 7.575186 4.072907 1.343195 4.034811 4.585762 29 C 7.799609 3.615565 2.348954 4.945387 5.057137 30 C 6.865666 2.344451 3.607177 4.793869 4.634330 31 C 5.545927 1.353885 4.062410 3.678136 3.623684 32 H 8.058133 6.870815 6.612357 4.736132 3.122827 33 H 6.738234 3.345207 4.866262 4.243782 2.134601 34 H 4.174949 4.769775 5.748635 0.974052 3.193822 35 H 2.832921 2.247928 6.200974 3.357905 4.124850 36 H 2.453405 7.151716 10.636825 6.083252 6.861612 37 H 4.418428 8.631745 11.410562 6.619089 7.296367 38 H 6.772165 10.728971 12.764223 8.034063 8.809920 39 H 7.120610 9.731470 9.907508 5.854072 7.480904 40 H 4.917788 7.347681 8.089208 3.677751 5.628638 41 H 6.583543 4.512016 2.586519 2.261295 3.714076 42 H 8.832093 4.506323 2.587885 5.988186 6.019439 43 H 7.287389 2.556273 4.508229 5.759966 5.365106 44 H 4.097793 2.295515 6.132937 3.359039 2.079504 45 H 3.530007 3.835358 6.740257 2.708670 2.046899 46 H 4.207530 4.673698 5.548249 2.578858 5.132331 47 H 3.481119 4.402420 6.595636 3.916702 5.940373 48 H 4.618631 3.531013 4.882539 3.302997 5.218966 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470727 6.433692 0.000000 9 N 9.213667 11.324348 7.629219 0.000000 10 C 1.319479 1.359539 5.757540 10.016306 0.000000 11 C 2.201929 1.320056 5.656269 11.365775 2.088283 12 C 2.433888 3.602149 3.347008 10.005411 3.473433 13 C 3.282266 4.361562 2.971129 10.019772 4.255469 14 C 4.613240 5.856037 2.478040 10.050359 5.709917 15 C 5.706745 6.850636 3.165536 10.352477 6.719644 16 C 4.741012 6.423308 1.301393 8.886040 6.000173 17 C 6.087771 8.068857 2.308038 7.753327 7.405048 18 C 5.291401 7.393439 1.381205 6.860457 6.598337 19 C 8.286421 10.449457 6.488661 1.157800 9.171249 20 C 5.678576 7.904982 2.466499 5.386241 6.910552 21 C 6.593799 8.840146 3.731544 4.830830 7.790168 22 C 7.315519 9.569838 4.876908 3.508051 8.409601 23 C 7.228574 9.448615 5.082840 2.596128 8.229074 24 C 6.402984 8.578109 4.250879 3.509154 7.398304 25 C 5.572264 7.763814 2.869474 4.832730 6.694503 26 C 3.974798 4.258981 4.436167 11.377589 4.571696 27 C 4.318634 4.307257 5.220214 11.593884 4.644888 28 C 5.384472 4.840107 6.568739 12.923471 5.462036 29 C 6.077300 5.305168 7.225932 13.985111 6.143834 30 C 5.838434 5.262092 6.684979 13.814228 6.087948 31 C 4.854498 4.757393 5.348732 12.572548 5.350177 32 H 2.099379 2.151779 6.388399 9.748225 1.080648 33 H 3.230186 2.150226 6.131360 12.296076 3.149486 34 H 3.196856 4.953864 1.989103 8.185396 4.315652 35 H 5.108317 6.105181 3.321278 10.944463 6.143884 36 H 6.963842 8.968231 3.350659 7.705475 8.270224 37 H 6.962636 9.159902 4.068344 5.637023 8.184455 38 H 8.148843 10.386791 5.836384 3.486446 9.215177 39 H 6.656642 8.724376 4.893686 3.488569 7.530203 40 H 5.151427 7.234503 2.520579 5.648860 6.243876 41 H 4.115247 4.381574 4.989544 10.819231 4.448711 42 H 7.014202 6.012401 8.301164 14.995933 6.952490 43 H 6.635116 5.943184 7.431676 14.705215 6.862544 44 H 3.262830 3.973287 4.035729 10.906580 4.128596 45 H 2.517039 4.195413 2.730803 9.136810 3.752599 46 H 5.578992 6.864231 2.969650 9.615349 6.578054 47 H 6.621085 7.852118 3.465555 10.532006 7.696645 48 H 6.030028 6.830240 4.170460 11.310891 6.892779 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337448 1.550170 0.000000 14 C 4.755680 2.547985 1.560060 0.000000 15 C 5.825997 3.914211 2.550751 1.534577 0.000000 16 C 5.433954 2.956606 2.519084 1.506594 2.483368 17 C 7.215260 4.762278 4.811544 3.914158 4.678283 18 C 6.676626 4.354647 4.269940 3.670100 4.345204 19 C 10.405532 8.932887 8.939963 8.923900 9.256547 20 C 7.401375 5.332701 5.288856 4.937122 5.476644 21 C 8.389602 6.364596 6.525117 6.143606 6.766519 22 C 9.275375 7.444726 7.595374 7.343217 7.880832 23 C 9.276427 7.635807 7.630929 7.538007 7.919835 24 C 8.393946 6.804128 6.610726 6.600951 6.860481 25 C 7.410586 5.606991 5.353572 5.237967 5.549759 26 C 3.204839 2.506217 1.524008 2.531158 3.007449 27 C 3.585778 3.567372 2.536667 3.624137 3.676923 28 C 4.216060 4.697443 3.806866 4.769541 4.686280 29 C 4.522006 5.053060 4.347782 5.121565 5.140127 30 C 4.220697 4.367319 3.843092 4.414621 4.682516 31 C 3.565548 3.090522 2.553927 3.112109 3.645299 32 H 3.131690 4.459109 5.181265 6.615917 7.564969 33 H 1.081526 2.858230 3.533790 4.812065 5.838691 34 H 4.330561 2.639195 1.931184 2.516923 3.080886 35 H 4.882059 2.764154 2.165461 1.093078 2.160176 36 H 8.138551 5.719198 5.869579 4.950120 5.679309 37 H 8.625039 6.510580 6.806982 6.303874 7.043735 38 H 10.114054 8.304098 8.555268 8.274767 8.862232 39 H 8.648685 7.269399 6.960607 7.081611 7.203290 40 H 6.857475 5.126988 4.641922 4.613477 4.772099 41 H 3.893022 3.818179 2.738816 3.875532 3.820462 42 H 5.345596 6.097972 5.430693 6.173529 6.109572 43 H 4.877127 5.043948 4.688095 5.085037 5.399737 44 H 2.739816 1.091309 2.188557 2.812826 4.236299 45 H 3.312783 1.091497 2.178736 2.764245 4.187532 46 H 5.995616 4.196729 2.768770 2.164384 1.091919 47 H 6.786047 4.711300 3.502285 2.170086 1.092080 48 H 5.787707 4.240021 2.811282 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737537 6.609164 5.702665 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715907 3.024817 2.502026 3.721409 1.400894 22 C 5.973022 4.402657 3.774264 2.455102 2.421011 23 C 6.315638 5.195995 4.264347 1.438329 2.790114 24 C 5.539662 4.938894 3.764966 2.455422 2.420930 25 C 4.155422 3.758403 2.487088 3.722705 1.400266 26 C 3.861097 6.236577 5.760363 10.324598 6.780062 27 C 4.887742 7.254507 6.588929 10.604588 7.422737 28 C 6.137823 8.539374 7.938891 11.952584 8.804189 29 C 6.574854 8.973955 8.562235 12.974741 9.576889 30 C 5.853878 8.177495 7.947015 12.754530 9.093687 31 C 4.505684 6.812038 6.585291 11.493617 7.752669 32 H 6.794392 8.027891 7.129957 8.996464 7.234728 33 H 5.689539 7.596724 7.198249 11.304634 8.074383 34 H 2.498510 4.254638 3.238599 7.131617 3.837385 35 H 2.120639 4.258130 4.328281 9.804374 5.703438 36 H 3.489110 1.079825 2.209507 6.601058 2.936012 37 H 4.817915 2.735734 2.724553 4.588809 2.160536 38 H 6.862121 5.069348 4.649797 2.672808 3.405717 39 H 6.185191 5.879159 4.636419 2.673509 3.405666 40 H 3.775450 4.026352 2.685158 4.598349 2.150295 41 H 4.926458 7.183797 6.342028 9.873605 6.990626 42 H 7.640131 10.040743 9.640469 14.000269 10.650488 43 H 6.487053 8.716784 8.629858 13.627490 9.850512 44 H 3.345117 5.071533 4.942249 9.817370 6.063221 45 H 2.569437 3.921437 3.503306 8.052687 4.427184 46 H 2.756637 4.792205 4.175576 8.556116 5.070424 47 H 2.695592 4.495204 4.396653 9.427656 5.582061 48 H 3.437608 5.711957 5.399995 10.231229 6.522183 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791004 2.428474 1.398923 0.000000 25 C 2.416862 2.791649 2.407601 1.387000 0.000000 26 C 8.039699 9.088895 9.052721 7.960459 6.744970 27 C 8.742983 9.662099 9.429799 8.224156 7.130928 28 C 10.124845 11.048129 10.798528 9.574742 8.501745 29 C 10.856419 11.878743 11.758067 10.592763 9.439718 30 C 10.305045 11.424553 11.465031 10.395871 9.157473 31 C 8.941642 10.082132 10.177904 9.157444 7.889943 32 H 8.031674 8.485594 8.196399 7.411223 6.896114 33 H 9.086053 10.059236 10.122983 9.227840 8.162489 34 H 5.161039 6.046583 5.877841 4.761874 3.580777 35 H 6.797582 8.069327 8.395016 7.546214 6.170061 36 H 2.925182 4.245389 5.260726 5.278620 4.282393 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875633 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332249 9.136736 8.770694 7.509953 6.517911 42 H 11.935841 12.948637 12.801996 11.617406 10.484477 43 H 11.011481 12.183022 12.309370 11.289509 10.019146 44 H 7.008718 8.169527 8.490038 7.733603 6.498954 45 H 5.361577 6.453540 6.740604 6.028610 4.845830 46 H 6.427406 7.413030 7.282398 6.126812 4.895329 47 H 6.781928 7.935297 8.076646 7.110675 5.798457 48 H 7.826842 8.927758 8.917570 7.806763 6.524788 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540762 5.471670 6.257562 7.030351 7.084581 33 H 3.038478 3.522516 3.890525 3.874895 3.430496 34 H 3.200153 3.616440 5.002470 5.883954 5.639436 35 H 2.741851 4.021305 4.968894 5.020341 4.064572 36 H 7.287537 8.328402 9.606742 10.007800 9.164805 37 H 8.326327 9.168252 10.531912 11.147203 10.472157 38 H 10.062376 10.680526 12.066677 12.865776 12.364966 39 H 8.198402 8.280135 9.582954 10.695551 10.638779 40 H 5.936265 6.206541 7.557970 8.548053 8.358915 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166664 1.083613 44 H 2.743359 3.986075 4.912569 4.963870 4.030676 45 H 3.457080 4.471202 5.688122 6.112649 5.416166 46 H 3.348608 3.696532 4.803856 5.520247 5.293114 47 H 4.008416 4.732346 5.658978 5.992659 5.437897 48 H 2.668314 3.178561 3.940600 4.284068 3.914611 31 32 33 34 35 31 C 0.000000 32 H 6.387108 0.000000 33 H 2.975609 4.164453 0.000000 34 H 4.435081 4.943915 4.908539 0.000000 35 H 2.795155 7.125470 4.727477 3.521260 0.000000 36 H 7.803583 8.848381 8.522528 5.294940 5.201028 37 H 9.090475 8.495954 9.251871 5.689611 6.804108 38 H 11.009095 9.252758 10.899747 7.070263 8.938496 39 H 9.472682 7.447962 9.512773 5.041733 8.089528 40 H 7.147463 6.504868 7.574925 2.790689 5.628686 41 H 3.371744 5.127956 4.106733 3.184373 4.515698 42 H 3.388299 7.790165 4.636821 6.936790 6.027319 43 H 2.134360 7.878983 3.949424 6.557289 4.532512 44 H 2.796474 5.164341 2.700431 3.627729 2.583761 45 H 4.097985 4.600116 3.801254 2.521768 3.093854 46 H 4.290370 7.312741 6.170766 2.632689 3.062786 47 H 4.443586 8.541667 6.760768 3.904551 2.515624 48 H 3.114269 7.776413 5.645517 3.731946 2.484142 36 37 38 39 40 36 H 0.000000 37 H 2.306175 0.000000 38 H 4.709968 2.464869 0.000000 39 H 6.292951 4.959580 4.301173 0.000000 40 H 4.751901 4.297531 4.959421 2.479880 0.000000 41 H 8.260562 8.870290 10.178173 7.461156 5.545995 42 H 11.070013 12.230304 13.939951 11.681340 9.573533 43 H 9.652056 11.092723 13.090101 11.586801 9.265041 44 H 5.958023 7.006998 8.971807 8.262596 6.071581 45 H 4.827673 5.469934 7.274739 6.601257 4.537758 46 H 5.805250 6.863060 8.440571 6.354921 4.010031 47 H 5.388774 6.970708 8.869165 7.527258 5.132128 48 H 6.710793 8.106390 9.919708 8.072570 5.681648 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479969 5.961040 4.502698 0.000000 45 H 4.552117 7.167962 6.064814 1.778415 0.000000 46 H 3.525012 6.483683 6.129883 4.755637 4.375148 47 H 4.897461 6.913622 6.022623 4.918734 4.847410 48 H 3.518068 5.187045 4.626111 4.443808 4.750876 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361371 0.0722602 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9198198971 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000040 0.000014 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. B after Tr= -0.000055 0.000019 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 1630 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1009. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2245 2149. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 -0.000000142 -0.000003586 -0.000001589 2 9 -0.000001033 -0.000001431 -0.000000274 3 9 0.000001285 0.000003432 0.000001155 4 8 0.000000462 0.000000859 0.000000388 5 7 -0.000002194 0.000000702 0.000001255 6 7 -0.000002472 0.000001628 0.000001242 7 7 -0.000003190 0.000002566 0.000002195 8 7 0.000000741 -0.000000833 -0.000000503 9 7 0.000001204 0.000001251 0.000000126 10 6 -0.000002937 0.000002456 0.000002035 11 6 -0.000002898 0.000001364 0.000001587 12 6 -0.000001384 -0.000000158 0.000000371 13 6 -0.000000049 0.000000002 0.000000109 14 6 0.000000707 -0.000001165 -0.000000853 15 6 0.000002099 -0.000000932 -0.000001053 16 6 0.000000514 -0.000001840 -0.000000805 17 6 0.000000073 -0.000003086 -0.000001333 18 6 0.000000501 -0.000001738 -0.000001286 19 6 0.000001205 0.000000636 0.000000133 20 6 0.000000552 -0.000001153 -0.000000618 21 6 0.000000029 -0.000001763 -0.000000870 22 6 0.000000147 -0.000001155 -0.000000570 23 6 0.000000903 0.000000087 -0.000000293 24 6 0.000001427 0.000000785 -0.000000240 25 6 0.000001266 0.000000116 -0.000000369 26 6 0.000000036 0.000000562 0.000000216 27 6 0.000000726 0.000001719 0.000000546 28 6 0.000000826 0.000002223 0.000000666 29 6 0.000000222 0.000001504 0.000000616 30 6 -0.000000291 0.000000230 0.000000231 31 6 -0.000000460 -0.000000189 -0.000000036 32 1 -0.000003175 0.000003310 0.000002479 33 1 -0.000002877 0.000001053 0.000001285 34 1 0.000000613 0.000000710 0.000000083 35 1 0.000000204 -0.000001858 -0.000000938 36 1 -0.000000072 -0.000003883 -0.000001707 37 1 -0.000000501 -0.000002747 -0.000001083 38 1 -0.000000176 -0.000001688 -0.000000657 39 1 0.000002002 0.000001710 0.000000169 40 1 0.000001663 0.000000621 -0.000000234 41 1 0.000001077 0.000002371 0.000000755 42 1 0.000000366 0.000001879 0.000000750 43 1 -0.000000740 -0.000000375 0.000000088 44 1 -0.000002120 -0.000001002 0.000000144 45 1 -0.000001749 -0.000000670 0.000000240 46 1 0.000002636 -0.000000151 -0.000000924 47 1 0.000002662 -0.000001785 -0.000001606 48 1 0.000002313 -0.000000590 -0.000001026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003883 RMS 0.000001448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000570 RMS 0.000000094 Search for a local minimum. Step number 147 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 147 DE= -1.50D-11 DEPred=-1.19D-11 R= 1.26D+00 Trust test= 1.26D+00 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00204 0.00307 0.00342 0.00554 0.00700 Eigenvalues --- 0.00862 0.01022 0.01317 0.01495 0.01648 Eigenvalues --- 0.01750 0.01832 0.01930 0.02101 0.02112 Eigenvalues --- 0.02153 0.02162 0.02195 0.02200 0.02205 Eigenvalues --- 0.02212 0.02220 0.02227 0.02234 0.02243 Eigenvalues --- 0.02268 0.02276 0.02287 0.02338 0.02474 Eigenvalues --- 0.02491 0.02807 0.03203 0.03739 0.04586 Eigenvalues --- 0.04886 0.05168 0.05396 0.05508 0.05599 Eigenvalues --- 0.05668 0.06044 0.06678 0.06824 0.07035 Eigenvalues --- 0.07976 0.08247 0.08717 0.09532 0.12767 Eigenvalues --- 0.15027 0.15688 0.15949 0.15984 0.15987 Eigenvalues --- 0.16002 0.16005 0.16005 0.16012 0.16014 Eigenvalues --- 0.16048 0.16089 0.16276 0.17225 0.17754 Eigenvalues --- 0.18969 0.20197 0.21973 0.22034 0.22218 Eigenvalues --- 0.22971 0.22995 0.23458 0.23813 0.24209 Eigenvalues --- 0.24499 0.24660 0.24961 0.24975 0.25001 Eigenvalues --- 0.25176 0.25733 0.25913 0.26423 0.28041 Eigenvalues --- 0.29380 0.29564 0.30240 0.31245 0.31700 Eigenvalues --- 0.33340 0.34317 0.34531 0.34644 0.34686 Eigenvalues --- 0.34770 0.35022 0.35045 0.35456 0.35492 Eigenvalues --- 0.35517 0.35549 0.35571 0.35601 0.35704 Eigenvalues --- 0.35759 0.35879 0.36119 0.36500 0.38192 Eigenvalues --- 0.38528 0.39954 0.40565 0.42587 0.42705 Eigenvalues --- 0.43315 0.44137 0.45838 0.46290 0.46714 Eigenvalues --- 0.46977 0.47136 0.47388 0.47807 0.47862 Eigenvalues --- 0.48120 0.49497 0.50525 0.52619 0.52842 Eigenvalues --- 0.53515 0.54115 0.54491 0.56867 0.60117 Eigenvalues --- 0.65158 0.68757 1.31058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-2.08193719D-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: 0.25460 0.74540 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002575 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 -0.00000 0.00000 3.27811 R2 3.24509 -0.00000 0.00000 0.00000 0.00000 3.24509 R3 2.55847 0.00000 0.00000 -0.00000 0.00000 2.55847 R4 2.53827 -0.00000 -0.00000 0.00000 -0.00000 2.53827 R5 2.65472 0.00000 -0.00000 0.00000 -0.00000 2.65472 R6 1.84069 -0.00000 0.00000 -0.00000 0.00000 1.84069 R7 2.54744 -0.00000 -0.00000 0.00000 -0.00000 2.54744 R8 2.54279 0.00000 0.00000 -0.00000 0.00000 2.54279 R9 2.73856 -0.00000 -0.00000 0.00000 -0.00000 2.73856 R10 2.49345 -0.00000 0.00000 -0.00000 0.00000 2.49345 R11 2.56916 -0.00000 -0.00000 0.00000 -0.00000 2.56916 R12 2.49454 0.00000 -0.00000 0.00000 -0.00000 2.49454 R13 2.45928 -0.00000 -0.00000 0.00000 -0.00000 2.45928 R14 2.61010 -0.00000 0.00000 -0.00000 0.00000 2.61010 R15 2.18792 -0.00000 0.00000 -0.00000 -0.00000 2.18792 R16 2.04213 0.00000 -0.00000 0.00000 0.00000 2.04213 R17 2.04379 0.00000 0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 -0.00000 0.00000 -0.00000 0.00000 2.92940 R19 2.06227 0.00000 -0.00000 0.00000 -0.00000 2.06227 R20 2.06263 0.00000 -0.00000 -0.00000 -0.00000 2.06263 R21 2.94809 -0.00000 -0.00000 0.00000 -0.00000 2.94808 R22 2.87996 0.00000 0.00000 -0.00000 0.00000 2.87996 R23 2.89993 -0.00000 0.00000 -0.00000 0.00000 2.89993 R24 2.84705 0.00000 0.00000 -0.00000 0.00000 2.84705 R25 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 R26 2.06343 -0.00000 0.00000 -0.00000 0.00000 2.06343 R27 2.06373 0.00000 -0.00000 0.00000 0.00000 2.06373 R28 2.06416 0.00000 -0.00000 0.00000 -0.00000 2.06416 R29 2.58320 0.00000 -0.00000 0.00000 -0.00000 2.58320 R30 2.04057 0.00000 0.00000 -0.00000 0.00000 2.04057 R31 2.78605 -0.00000 -0.00000 -0.00000 -0.00000 2.78605 R32 2.71805 0.00000 -0.00000 0.00000 0.00000 2.71805 R33 2.64731 -0.00000 0.00000 -0.00000 -0.00000 2.64731 R34 2.64612 -0.00000 0.00000 -0.00000 0.00000 2.64612 R35 2.61895 0.00000 -0.00000 0.00000 0.00000 2.61895 R36 2.04983 -0.00000 0.00000 0.00000 0.00000 2.04983 R37 2.64540 0.00000 0.00000 -0.00000 0.00000 2.64540 R38 2.04852 0.00000 0.00000 -0.00000 0.00000 2.04852 R39 2.64358 0.00000 -0.00000 0.00000 0.00000 2.64358 R40 2.62105 -0.00000 -0.00000 -0.00000 -0.00000 2.62105 R41 2.04872 0.00000 0.00000 -0.00000 0.00000 2.04872 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63477 0.00000 -0.00000 0.00000 -0.00000 2.63477 R44 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R45 2.62003 0.00000 0.00000 -0.00000 0.00000 2.62003 R46 2.04525 0.00000 0.00000 -0.00000 0.00000 2.04525 R47 2.61831 0.00000 -0.00000 0.00000 -0.00000 2.61831 R48 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R49 2.04712 -0.00000 0.00000 -0.00000 0.00000 2.04712 R50 2.61669 -0.00000 -0.00000 0.00000 -0.00000 2.61669 R51 2.04773 -0.00000 -0.00000 0.00000 -0.00000 2.04773 A1 1.56220 -0.00000 0.00000 -0.00000 -0.00000 1.56220 A2 1.87019 0.00000 -0.00000 0.00000 -0.00000 1.87019 A3 1.91396 -0.00000 0.00000 -0.00000 0.00000 1.91396 A4 2.11010 -0.00000 0.00000 -0.00000 0.00000 2.11010 A5 2.25696 0.00000 -0.00000 0.00000 -0.00000 2.25696 A6 1.79034 0.00000 -0.00000 0.00000 0.00000 1.79034 A7 1.78701 -0.00000 0.00000 -0.00000 0.00000 1.78701 A8 1.95473 -0.00000 0.00000 -0.00000 0.00000 1.95474 A9 2.00678 -0.00000 -0.00000 -0.00000 -0.00000 2.00678 A10 2.12408 0.00000 -0.00000 0.00000 -0.00000 2.12408 A11 2.15231 -0.00000 0.00000 -0.00000 0.00000 2.15231 A12 1.92665 -0.00000 -0.00000 0.00000 -0.00000 1.92665 A13 2.14307 0.00000 -0.00000 0.00000 -0.00000 2.14307 A14 2.21343 -0.00000 0.00000 -0.00000 0.00000 2.21343 A15 1.94488 -0.00000 0.00000 -0.00000 0.00000 1.94488 A16 1.90357 0.00000 -0.00000 -0.00000 -0.00000 1.90357 A17 1.85871 0.00000 0.00000 0.00000 0.00000 1.85871 A18 1.93203 0.00000 -0.00000 -0.00000 -0.00000 1.93203 A19 1.91832 0.00000 -0.00000 0.00000 0.00000 1.91832 A20 1.90455 -0.00000 -0.00000 0.00000 -0.00000 1.90455 A21 1.91323 -0.00000 0.00000 -0.00000 0.00000 1.91323 A22 1.93146 -0.00000 0.00000 -0.00000 0.00000 1.93146 A23 1.86668 0.00000 -0.00000 0.00000 -0.00000 1.86668 A24 1.92012 0.00000 -0.00000 0.00000 -0.00000 1.92012 A25 1.90626 -0.00000 -0.00000 -0.00000 -0.00000 1.90626 A26 1.92525 -0.00000 0.00000 -0.00000 -0.00000 1.92525 A27 1.93770 -0.00000 0.00000 0.00000 0.00000 1.93770 A28 1.92767 0.00000 0.00000 -0.00000 0.00000 1.92767 A29 1.88702 0.00000 -0.00000 0.00000 -0.00000 1.88702 A30 1.91087 -0.00000 -0.00000 0.00000 -0.00000 1.91087 A31 1.91011 0.00000 -0.00000 -0.00000 -0.00000 1.91011 A32 1.88964 -0.00000 -0.00000 -0.00000 -0.00000 1.88964 A33 1.91705 0.00000 -0.00000 0.00000 -0.00000 1.91705 A34 1.92474 -0.00000 0.00000 -0.00000 0.00000 1.92474 A35 1.92856 -0.00000 0.00000 -0.00000 0.00000 1.92856 A36 1.90015 0.00000 0.00000 0.00000 0.00000 1.90015 A37 1.89871 -0.00000 0.00000 -0.00000 0.00000 1.89871 A38 1.89408 0.00000 -0.00000 -0.00000 -0.00000 1.89408 A39 1.98777 0.00000 -0.00000 0.00000 -0.00000 1.98777 A40 2.13580 -0.00000 -0.00000 0.00000 -0.00000 2.13580 A41 2.15943 -0.00000 0.00000 -0.00000 0.00000 2.15943 A42 1.92602 -0.00000 0.00000 -0.00000 -0.00000 1.92602 A43 2.11003 0.00000 0.00000 0.00000 0.00000 2.11004 A44 2.24687 -0.00000 -0.00000 -0.00000 -0.00000 2.24687 A45 1.99397 0.00000 -0.00000 0.00000 0.00000 1.99397 A46 2.08477 0.00000 0.00000 -0.00000 0.00000 2.08477 A47 2.20435 -0.00000 -0.00000 -0.00000 -0.00000 2.20435 A48 2.11087 -0.00000 -0.00000 0.00000 -0.00000 2.11087 A49 2.09072 -0.00000 0.00000 -0.00000 0.00000 2.09072 A50 2.08159 0.00000 0.00000 0.00000 0.00000 2.08159 A51 2.10532 0.00000 -0.00000 -0.00000 -0.00000 2.10532 A52 2.09789 -0.00000 -0.00000 0.00000 -0.00000 2.09789 A53 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A54 2.08665 -0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-6.113686D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963059 7.943634 6.660933 2 9 0 -2.017625 10.800383 2.891134 3 9 0 2.343921 9.541025 -0.062679 4 8 0 1.107465 8.410668 4.434441 5 7 0 1.136154 11.165371 5.059632 6 7 0 2.178854 10.894581 5.869990 7 7 0 2.712423 12.542374 4.419276 8 7 0 -0.481841 7.355700 6.489844 9 7 0 3.710803 4.230041 12.044750 10 6 0 3.096934 11.744510 5.450737 11 6 0 1.473351 12.143684 4.199512 12 6 0 -0.086394 10.390975 5.135927 13 6 0 -0.045357 9.171867 4.179309 14 6 0 -1.329327 8.305118 4.363565 15 6 0 -1.300547 7.076324 3.444781 16 6 0 -1.461619 7.858342 5.796295 17 6 0 -2.194849 7.254255 8.033332 18 6 0 -0.875561 7.013301 7.768700 19 6 0 2.937367 4.702994 11.324603 20 6 0 0.107871 6.426485 8.697198 21 6 0 -0.142400 6.376781 10.074660 22 6 0 0.779883 5.809661 10.939791 23 6 0 1.975706 5.289851 10.430401 24 6 0 2.242084 5.342138 9.058069 25 6 0 1.310295 5.908334 8.200771 26 6 0 0.057526 9.665801 2.741239 27 6 0 1.171729 9.358326 1.961513 28 6 0 1.260265 9.850198 0.668262 29 6 0 0.278754 10.647976 0.102636 30 6 0 -0.837667 10.960979 0.871639 31 6 0 -0.925918 10.468056 2.162615 32 1 0 4.074883 11.795157 5.907740 33 1 0 0.791962 12.527167 3.452285 34 1 0 0.984170 7.984362 5.301527 35 1 0 -2.195670 8.924083 4.116273 36 1 0 -2.751503 7.048849 8.935532 37 1 0 -1.056093 6.799206 10.478822 38 1 0 0.585234 5.774254 12.005616 39 1 0 3.171154 4.938464 8.671765 40 1 0 1.505877 5.946617 7.135444 41 1 0 1.964085 8.743461 2.368308 42 1 0 0.391091 11.011748 -0.911544 43 1 0 -1.638643 11.581011 0.486653 44 1 0 -0.933312 11.037684 4.900447 45 1 0 -0.173306 10.049980 6.169143 46 1 0 -0.411223 6.478191 3.653652 47 1 0 -2.187159 6.460176 3.608852 48 1 0 -1.280126 7.382867 2.396571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823510 0.000000 3 F 8.713361 5.416095 0.000000 4 O 4.663106 4.225958 4.799022 0.000000 5 N 5.454109 3.844727 5.507747 2.824903 0.000000 6 N 5.981049 5.147125 6.087358 3.062433 1.348047 7 N 7.640977 5.267172 5.406645 4.432506 2.188793 8 N 2.555657 5.212983 7.462984 2.804200 4.379156 9 N 9.344340 12.640134 13.291529 9.064867 10.174453 10 C 7.254981 5.796694 5.984992 4.013147 2.081592 11 C 6.586407 3.962730 5.069319 3.758254 1.345588 12 C 4.073122 2.989376 5.801237 2.416401 1.449184 13 C 4.022438 2.863792 4.882559 1.404818 2.478910 14 C 2.842121 2.977945 5.883184 2.440107 3.839812 15 C 3.722877 3.832668 5.626648 2.925478 5.026486 16 C 1.734704 4.171896 7.186177 2.959714 4.269372 17 C 1.717227 6.248891 9.559035 5.019421 5.935933 18 C 2.539747 6.279885 8.836569 4.123386 5.350303 19 C 8.189419 11.526209 12.386642 8.035529 9.179136 20 C 3.984812 7.573580 9.562203 4.807003 6.061873 21 C 4.697305 8.642209 10.906872 6.124617 7.050943 22 C 6.072239 9.874931 11.722783 7.013711 7.961585 23 C 6.755950 10.156437 11.327523 6.815048 8.004483 24 C 6.293454 9.271929 10.041368 5.664025 7.149869 25 C 4.977460 7.949808 9.085672 4.526374 6.126460 26 C 5.239637 2.369810 3.620100 2.354711 2.964303 27 C 6.417349 3.621561 2.346225 2.649067 3.586784 28 C 7.575194 4.072908 1.343195 4.034811 4.585763 29 C 7.799621 3.615565 2.348954 4.945386 5.057138 30 C 6.865682 2.344451 3.607177 4.793869 4.634332 31 C 5.545946 1.353885 4.062410 3.678136 3.623686 32 H 8.058174 6.870818 6.612356 4.736132 3.122827 33 H 6.738278 3.345213 4.866271 4.243788 2.134601 34 H 4.174957 4.769774 5.748637 0.974052 3.193812 35 H 2.832925 2.247926 6.200980 3.357905 4.124846 36 H 2.453405 7.151737 10.636827 6.083257 6.861650 37 H 4.418428 8.631742 11.410561 6.619089 7.296366 38 H 6.772166 10.728963 12.764219 8.034059 8.809901 39 H 7.120609 9.731456 9.907492 5.854053 7.480850 40 H 4.917787 7.347673 8.089195 3.677731 5.628596 41 H 6.583548 4.512016 2.586519 2.261295 3.714074 42 H 8.832104 4.506323 2.587884 5.988185 6.019441 43 H 7.287408 2.556273 4.508229 5.759966 5.365109 44 H 4.097845 2.295515 6.132933 3.359039 2.079503 45 H 3.530053 3.835357 6.740258 2.708673 2.046900 46 H 4.207509 4.673683 5.548233 2.578859 5.132331 47 H 3.481073 4.402415 6.595639 3.916703 5.940373 48 H 4.618605 3.530994 4.882548 3.303011 5.218970 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470704 6.433673 0.000000 9 N 9.213611 11.324287 7.629220 0.000000 10 C 1.319479 1.359539 5.757519 10.016241 0.000000 11 C 2.201929 1.320056 5.656253 11.365725 2.088283 12 C 2.433889 3.602149 3.346993 10.005380 3.473433 13 C 3.282264 4.361565 2.971120 10.019758 4.255469 14 C 4.613239 5.856038 2.478042 10.050362 5.709917 15 C 5.706746 6.850640 3.165555 10.352508 6.719647 16 C 4.741014 6.423313 1.301393 8.886040 6.000176 17 C 6.087799 8.068885 2.308038 7.753326 7.405076 18 C 5.291398 7.393437 1.381205 6.860457 6.598334 19 C 8.286368 10.449402 6.488661 1.157800 9.171189 20 C 5.678553 7.904961 2.466499 5.386240 6.910529 21 C 6.593784 8.840131 3.731542 4.830830 7.790152 22 C 7.315492 9.569809 4.876907 3.508051 8.409571 23 C 7.228528 9.448569 5.082840 2.596128 8.229023 24 C 6.402927 8.578054 4.250880 3.509153 7.398242 25 C 5.572216 7.763771 2.869476 4.832730 6.694454 26 C 3.974797 4.258985 4.436161 11.377576 4.571697 27 C 4.318631 4.307261 5.220209 11.593872 4.644887 28 C 5.384470 4.840112 6.568735 12.923459 5.462037 29 C 6.077299 5.305174 7.225927 13.985097 6.143836 30 C 5.838435 5.262098 6.684974 13.814214 6.087951 31 C 4.854499 4.757398 5.348726 12.572534 5.350180 32 H 2.099379 2.151779 6.388377 9.748150 1.080648 33 H 3.230186 2.150226 6.131347 12.296031 3.149486 34 H 3.196841 4.953856 1.989096 8.185384 4.315640 35 H 5.108311 6.105179 3.321276 10.944460 6.143880 36 H 6.963880 8.968270 3.350659 7.705473 8.270263 37 H 6.962636 9.159900 4.068341 5.637024 8.184455 38 H 8.148821 10.386767 5.836382 3.486446 9.215152 39 H 6.656571 8.724308 4.893689 3.488568 7.530126 40 H 5.151371 7.234455 2.520583 5.648859 6.243818 41 H 4.115242 4.381577 4.989539 10.819220 4.448709 42 H 7.014202 6.012408 8.301159 14.995919 6.952493 43 H 6.635117 5.943191 7.431671 14.705200 6.862547 44 H 3.262831 3.973285 4.035718 10.906552 4.128596 45 H 2.517042 4.195413 2.730785 9.136780 3.752601 46 H 5.578992 6.864231 2.969679 9.615394 6.578055 47 H 6.621084 7.852122 3.465572 10.532039 7.696646 48 H 6.030035 6.830249 4.170477 11.310926 6.892788 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337451 1.550170 0.000000 14 C 4.755682 2.547985 1.560059 0.000000 15 C 5.825999 3.914212 2.550752 1.534577 0.000000 16 C 5.433960 2.956612 2.519086 1.506595 2.483368 17 C 7.215288 4.762305 4.811554 3.914158 4.678273 18 C 6.676626 4.354648 4.269939 3.670101 4.345212 19 C 10.405486 8.932858 8.939949 8.923902 9.256576 20 C 7.401358 5.332689 5.288850 4.937123 5.476662 21 C 8.389589 6.364587 6.525112 6.143605 6.766532 22 C 9.275350 7.444710 7.595366 7.343217 7.880851 23 C 9.276388 7.635782 7.630917 7.538009 7.919862 24 C 8.393901 6.804099 6.610712 6.600955 6.860513 25 C 7.410550 5.606967 5.353560 5.237971 5.549788 26 C 3.204844 2.506216 1.524008 2.531158 3.007445 27 C 3.585782 3.567371 2.536667 3.624138 3.676923 28 C 4.216066 4.697442 3.806866 4.769541 4.686277 29 C 4.522013 5.053059 4.347782 5.121565 5.140119 30 C 4.220703 4.367319 3.843092 4.414620 4.682506 31 C 3.565554 3.090522 2.553928 3.112108 3.645290 32 H 3.131690 4.459109 5.181265 6.615916 7.564972 33 H 1.081526 2.858230 3.533795 4.812068 5.838693 34 H 4.330554 2.639189 1.931183 2.516929 3.080904 35 H 4.882057 2.764148 2.165460 1.093078 2.160176 36 H 8.138589 5.719232 5.869591 4.950120 5.679294 37 H 8.625037 6.510579 6.806980 6.303872 7.043741 38 H 10.114033 8.304084 8.555262 8.274767 8.862249 39 H 8.648630 7.269364 6.960590 7.081617 7.203328 40 H 6.857435 5.126960 4.641907 4.613484 4.772133 41 H 3.893025 3.818178 2.738815 3.875533 3.820466 42 H 5.345602 6.097972 5.430693 6.173529 6.109564 43 H 4.877133 5.043948 4.688095 5.085036 5.399725 44 H 2.739812 1.091309 2.188556 2.812826 4.236296 45 H 3.312782 1.091497 2.178737 2.764243 4.187535 46 H 5.995615 4.196729 2.768766 2.164384 1.091919 47 H 6.786050 4.711300 3.502286 2.170087 1.092080 48 H 5.787713 4.240022 2.811287 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737537 6.609163 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715905 3.024818 2.502026 3.721409 1.400894 22 C 5.973021 4.402657 3.774264 2.455102 2.421011 23 C 6.315638 5.195994 4.264347 1.438329 2.790114 24 C 5.539663 4.938892 3.764966 2.455422 2.420930 25 C 4.155424 3.758401 2.487088 3.722705 1.400266 26 C 3.861098 6.236585 5.760363 10.324586 6.780056 27 C 4.887742 7.254511 6.588927 10.604576 7.422731 28 C 6.137823 8.539379 7.938889 11.952572 8.804184 29 C 6.574855 8.973962 8.562234 12.974729 9.576884 30 C 5.853880 8.177505 7.947015 12.754517 9.093683 31 C 4.505687 6.812049 6.585291 11.493604 7.752664 32 H 6.794394 8.027918 7.129953 8.996395 7.234702 33 H 5.689546 7.596751 7.198250 11.304594 8.074369 34 H 2.498512 4.254642 3.238597 7.131606 3.837378 35 H 2.120639 4.258130 4.328279 9.804370 5.703435 36 H 3.489110 1.079825 2.209507 6.601056 2.936011 37 H 4.817912 2.735737 2.724553 4.588809 2.160536 38 H 6.862120 5.069349 4.649797 2.672808 3.405717 39 H 6.185193 5.879156 4.636419 2.673509 3.405666 40 H 3.775453 4.026350 2.685158 4.598349 2.150295 41 H 4.926457 7.183799 6.342025 9.873595 6.990620 42 H 7.640132 10.040749 9.640469 14.000257 10.650483 43 H 6.487056 8.716796 8.629859 13.627477 9.850508 44 H 3.345126 5.071566 4.942254 9.817343 6.063213 45 H 2.569443 3.921468 3.503308 8.052658 4.427171 46 H 2.756641 4.792202 4.175593 8.556160 5.070453 47 H 2.695587 4.495180 4.396655 9.427687 5.582076 48 H 3.437607 5.711947 5.400002 10.231262 6.522201 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428475 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039694 9.088888 9.052710 7.960446 6.744959 27 C 8.742979 9.662093 9.429789 8.224143 7.130917 28 C 10.124842 11.048123 10.798518 9.574729 8.501735 29 C 10.856415 11.878736 11.758056 10.592751 9.439708 30 C 10.305041 11.424546 11.465020 10.395859 9.157464 31 C 8.941638 10.082124 10.177893 9.157432 7.889933 32 H 8.031657 8.485561 8.196342 7.411153 6.896059 33 H 9.086041 10.059214 10.122949 9.227801 8.162459 34 H 5.161035 6.046577 5.877830 4.761860 3.580764 35 H 6.797576 8.069321 8.395012 7.546214 6.170062 36 H 2.925185 4.245390 5.260724 5.278617 4.282389 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332245 9.136731 8.770684 7.509939 6.517899 42 H 11.935837 12.948630 12.801985 11.617394 10.484468 43 H 11.011476 12.183015 12.309359 11.289497 10.019137 44 H 7.008712 8.169513 8.490016 7.733577 6.498934 45 H 5.361568 6.453523 6.740579 6.028580 4.845804 46 H 6.427433 7.413063 7.282439 6.126857 4.895371 47 H 6.781937 7.935313 8.076673 7.110708 5.798486 48 H 7.826856 8.927779 8.917600 7.806798 6.524820 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540762 5.471669 6.257562 7.030353 7.084583 33 H 3.038486 3.522525 3.890535 3.874905 3.430506 34 H 3.200153 3.616441 5.002471 5.883955 5.639437 35 H 2.741853 4.021309 4.968899 5.020346 4.064575 36 H 7.287548 8.328408 9.606748 10.007809 9.164819 37 H 8.326326 9.168251 10.531911 11.147201 10.472155 38 H 10.062370 10.680522 12.066673 12.865770 12.364959 39 H 8.198387 8.280119 9.582938 10.695537 10.638765 40 H 5.936252 6.206527 7.557958 8.548042 8.358905 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874755 3.381178 2.166665 1.083613 44 H 2.743356 3.986072 4.912565 4.963866 4.030673 45 H 3.457080 4.471202 5.688122 6.112648 5.416165 46 H 3.348594 3.696518 4.803838 5.520226 5.293094 47 H 4.008415 4.732348 5.658979 5.992658 5.437893 48 H 2.668314 3.178570 3.940604 4.284062 3.914598 31 32 33 34 35 31 C 0.000000 32 H 6.387110 0.000000 33 H 2.975618 4.164453 0.000000 34 H 4.435081 4.943902 4.908535 0.000000 35 H 2.795157 7.125466 4.727477 3.521262 0.000000 36 H 7.803598 8.848419 8.522565 5.294945 5.201030 37 H 9.090473 8.495954 9.251868 5.689609 6.804099 38 H 11.009088 9.252731 10.899727 7.070257 8.938489 39 H 9.472668 7.447873 9.512726 5.041717 8.089529 40 H 7.147452 6.504805 7.574892 2.790670 5.628690 41 H 3.371744 5.127953 4.106740 3.184374 4.515702 42 H 3.388299 7.790167 4.636831 6.936790 6.027323 43 H 2.134360 7.878986 3.949434 6.557289 4.532514 44 H 2.796472 5.164341 2.700426 3.627724 2.583755 45 H 4.097984 4.600118 3.801252 2.521763 3.093845 46 H 4.290353 7.312742 6.170763 2.632711 3.062786 47 H 4.443583 8.541668 6.760773 3.904564 2.515628 48 H 3.114256 7.776422 5.645521 3.731971 2.484138 36 37 38 39 40 36 H 0.000000 37 H 2.306183 0.000000 38 H 4.709970 2.464869 0.000000 39 H 6.292946 4.959580 4.301173 0.000000 40 H 4.751896 4.297531 4.959421 2.479880 0.000000 41 H 8.260564 8.870290 10.178169 7.461139 5.545979 42 H 11.070022 12.230302 13.939945 11.681325 9.573522 43 H 9.652072 11.092720 13.090093 11.586787 9.265032 44 H 5.958065 7.006999 8.971795 8.262565 6.071559 45 H 4.827711 5.469934 7.274726 6.601222 4.537729 46 H 5.805241 6.863079 8.440602 6.354971 4.010078 47 H 5.388743 6.970706 8.869177 7.527299 5.132165 48 H 6.710778 8.106395 9.919725 8.072613 5.681686 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479966 5.961037 4.502696 0.000000 45 H 4.552118 7.167961 6.064813 1.778415 0.000000 46 H 3.525003 6.483661 6.129862 4.755634 4.375154 47 H 4.897465 6.913621 6.022618 4.918733 4.847410 48 H 3.518085 5.187039 4.626092 4.443801 4.750878 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775862 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361364 0.0722605 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9198901937 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000045 -0.000013 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1630. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3408 1980. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2927 927. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000177 -0.000003346 -0.000001553 2 9 -0.000001020 -0.000001435 -0.000000333 3 9 0.000001393 0.000003434 0.000001087 4 8 0.000000524 0.000000963 0.000000311 5 7 -0.000002314 0.000000927 0.000001016 6 7 -0.000002245 0.000001526 0.000001479 7 7 -0.000003282 0.000002419 0.000002078 8 7 0.000000665 -0.000001107 -0.000000736 9 7 0.000001210 0.000001215 0.000000156 10 6 -0.000002994 0.000002602 0.000002126 11 6 -0.000002773 0.000001445 0.000001537 12 6 -0.000001627 -0.000000447 0.000000359 13 6 -0.000000085 0.000000161 0.000000009 14 6 0.000000654 -0.000001288 -0.000000720 15 6 0.000002201 -0.000000881 -0.000001061 16 6 0.000000295 -0.000001687 -0.000001004 17 6 0.000000046 -0.000003025 -0.000001382 18 6 0.000000426 -0.000001800 -0.000000867 19 6 0.000001103 0.000000692 -0.000000007 20 6 0.000000604 -0.000001146 -0.000000649 21 6 0.000000057 -0.000001731 -0.000000841 22 6 0.000000257 -0.000001187 -0.000000600 23 6 0.000000886 0.000000091 -0.000000240 24 6 0.000001444 0.000000710 -0.000000118 25 6 0.000001262 0.000000093 -0.000000358 26 6 0.000000093 0.000000527 0.000000195 27 6 0.000000677 0.000001783 0.000000573 28 6 0.000000715 0.000002210 0.000000863 29 6 0.000000276 0.000001499 0.000000541 30 6 -0.000000349 0.000000237 0.000000215 31 6 -0.000000411 -0.000000235 0.000000101 32 1 -0.000003200 0.000003314 0.000002478 33 1 -0.000002831 0.000000984 0.000001351 34 1 0.000000576 0.000000649 0.000000097 35 1 0.000000188 -0.000001963 -0.000000946 36 1 -0.000000056 -0.000003840 -0.000001690 37 1 -0.000000493 -0.000002713 -0.000001077 38 1 -0.000000177 -0.000001656 -0.000000684 39 1 0.000001965 0.000001684 0.000000150 40 1 0.000001666 0.000000609 -0.000000269 41 1 0.000001072 0.000002399 0.000000731 42 1 0.000000349 0.000001881 0.000000734 43 1 -0.000000759 -0.000000383 0.000000057 44 1 -0.000002074 -0.000000993 0.000000178 45 1 -0.000001688 -0.000000629 0.000000248 46 1 0.000002615 -0.000000169 -0.000000907 47 1 0.000002659 -0.000001781 -0.000001640 48 1 0.000002324 -0.000000610 -0.000000992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003840 RMS 0.000001442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000114 RMS 0.000000027 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= -1.18D-11 DEPred=-6.11D-11 R= 1.93D-01 Trust test= 1.93D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00204 0.00307 0.00342 0.00554 0.00700 Eigenvalues --- 0.00862 0.01022 0.01317 0.01495 0.01648 Eigenvalues --- 0.01750 0.01832 0.01930 0.02101 0.02112 Eigenvalues --- 0.02153 0.02162 0.02195 0.02200 0.02205 Eigenvalues --- 0.02212 0.02220 0.02227 0.02234 0.02243 Eigenvalues --- 0.02268 0.02276 0.02287 0.02338 0.02474 Eigenvalues --- 0.02491 0.02807 0.03203 0.03739 0.04586 Eigenvalues --- 0.04886 0.05168 0.05396 0.05508 0.05599 Eigenvalues --- 0.05668 0.06044 0.06678 0.06824 0.07035 Eigenvalues --- 0.07976 0.08247 0.08717 0.09532 0.12767 Eigenvalues --- 0.15027 0.15688 0.15949 0.15984 0.15987 Eigenvalues --- 0.16002 0.16005 0.16005 0.16012 0.16014 Eigenvalues --- 0.16048 0.16089 0.16276 0.17225 0.17754 Eigenvalues --- 0.18969 0.20197 0.21973 0.22034 0.22218 Eigenvalues --- 0.22971 0.22995 0.23458 0.23813 0.24209 Eigenvalues --- 0.24499 0.24660 0.24961 0.24975 0.25001 Eigenvalues --- 0.25176 0.25733 0.25913 0.26423 0.28041 Eigenvalues --- 0.29380 0.29564 0.30240 0.31245 0.31700 Eigenvalues --- 0.33340 0.34317 0.34531 0.34644 0.34686 Eigenvalues --- 0.34770 0.35022 0.35045 0.35456 0.35492 Eigenvalues --- 0.35517 0.35549 0.35571 0.35601 0.35704 Eigenvalues --- 0.35759 0.35879 0.36119 0.36500 0.38192 Eigenvalues --- 0.38528 0.39954 0.40565 0.42587 0.42705 Eigenvalues --- 0.43315 0.44137 0.45838 0.46290 0.46714 Eigenvalues --- 0.46977 0.47136 0.47388 0.47807 0.47862 Eigenvalues --- 0.48120 0.49497 0.50525 0.52619 0.52842 Eigenvalues --- 0.53515 0.54115 0.54491 0.56867 0.60117 Eigenvalues --- 0.65158 0.68757 1.31058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-1.46104591D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.80315 0.19685 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000595 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 -0.00000 -0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 0.00000 -0.00000 0.00000 -0.00000 3.24509 R3 2.55847 -0.00000 -0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 0.00000 0.00000 0.00000 0.00000 2.65472 R6 1.84069 -0.00000 -0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 0.00000 0.00000 0.00000 0.00000 2.54744 R8 2.54279 -0.00000 -0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 -0.00000 -0.00000 0.00000 -0.00000 2.49345 R11 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 0.00000 0.00000 0.00000 0.00000 2.45928 R14 2.61010 0.00000 -0.00000 0.00000 0.00000 2.61010 R15 2.18792 -0.00000 0.00000 -0.00000 -0.00000 2.18792 R16 2.04213 -0.00000 -0.00000 -0.00000 -0.00000 2.04213 R17 2.04379 -0.00000 0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 -0.00000 -0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.94808 0.00000 0.00000 0.00000 0.00000 2.94809 R22 2.87996 -0.00000 -0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 -0.00000 -0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 -0.00000 -0.00000 -0.00000 -0.00000 2.84705 R25 2.06562 -0.00000 -0.00000 -0.00000 -0.00000 2.06562 R26 2.06343 -0.00000 -0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 -0.00000 -0.00000 0.00000 0.00000 2.06373 R28 2.06416 -0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58320 0.00000 0.00000 0.00000 0.00000 2.58320 R30 2.04057 -0.00000 -0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 0.00000 0.00000 0.00000 0.00000 2.78605 R32 2.71805 0.00000 -0.00000 0.00000 0.00000 2.71805 R33 2.64731 -0.00000 0.00000 -0.00000 -0.00000 2.64731 R34 2.64612 0.00000 -0.00000 -0.00000 -0.00000 2.64612 R35 2.61895 0.00000 -0.00000 0.00000 0.00000 2.61895 R36 2.04983 0.00000 -0.00000 -0.00000 -0.00000 2.04983 R37 2.64540 -0.00000 -0.00000 0.00000 0.00000 2.64540 R38 2.04852 0.00000 -0.00000 0.00000 0.00000 2.04852 R39 2.64358 0.00000 -0.00000 0.00000 -0.00000 2.64358 R40 2.62105 0.00000 0.00000 0.00000 0.00000 2.62105 R41 2.04872 -0.00000 -0.00000 0.00000 0.00000 2.04872 R42 2.04810 0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63477 -0.00000 0.00000 -0.00000 -0.00000 2.63477 R44 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R45 2.62003 -0.00000 -0.00000 -0.00000 -0.00000 2.62003 R46 2.04525 -0.00000 -0.00000 -0.00000 -0.00000 2.04525 R47 2.61831 0.00000 0.00000 0.00000 0.00000 2.61831 R48 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R49 2.04712 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 0.000031 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.145906D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963055 7.943647 6.660938 2 9 0 -2.017626 10.800380 2.891132 3 9 0 2.343924 9.541025 -0.062678 4 8 0 1.107467 8.410671 4.434443 5 7 0 1.136152 11.165376 5.059629 6 7 0 2.178852 10.894590 5.869987 7 7 0 2.712417 12.542380 4.419270 8 7 0 -0.481841 7.355699 6.489845 9 7 0 3.710798 4.230027 12.044747 10 6 0 3.096931 11.744520 5.450733 11 6 0 1.473346 12.143688 4.199507 12 6 0 -0.086395 10.390977 5.135926 13 6 0 -0.045356 9.171868 4.179309 14 6 0 -1.329326 8.305118 4.363566 15 6 0 -1.300542 7.076322 3.444784 16 6 0 -1.461618 7.858345 5.796297 17 6 0 -2.194846 7.254267 8.033337 18 6 0 -0.875560 7.013304 7.768703 19 6 0 2.937363 4.702982 11.324601 20 6 0 0.107871 6.426484 8.697200 21 6 0 -0.142400 6.376778 10.074661 22 6 0 0.779882 5.809654 10.939791 23 6 0 1.975704 5.289843 10.430400 24 6 0 2.242082 5.342132 9.058068 25 6 0 1.310294 5.908332 8.200771 26 6 0 0.057527 9.665801 2.741239 27 6 0 1.171730 9.358326 1.961514 28 6 0 1.260266 9.850197 0.668262 29 6 0 0.278755 10.647974 0.102635 30 6 0 -0.837667 10.960975 0.871637 31 6 0 -0.925918 10.468054 2.162614 32 1 0 4.074879 11.795171 5.907735 33 1 0 0.791956 12.527168 3.452280 34 1 0 0.984172 7.984363 5.301528 35 1 0 -2.195669 8.924081 4.116272 36 1 0 -2.751500 7.048865 8.935539 37 1 0 -1.056092 6.799204 10.478824 38 1 0 0.585232 5.774245 12.005616 39 1 0 3.171151 4.938457 8.671764 40 1 0 1.505876 5.946616 7.135445 41 1 0 1.964087 8.743463 2.368310 42 1 0 0.391092 11.011744 -0.911545 43 1 0 -1.638644 11.581006 0.486651 44 1 0 -0.933314 11.037684 4.900446 45 1 0 -0.173305 10.049983 6.169143 46 1 0 -0.411218 6.478189 3.653658 47 1 0 -2.187154 6.460174 3.608854 48 1 0 -1.280119 7.382863 2.396574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823505 0.000000 3 F 8.713360 5.416095 0.000000 4 O 4.663104 4.225958 4.799022 0.000000 5 N 5.454102 3.844726 5.507745 2.824903 0.000000 6 N 5.981043 5.147124 6.087356 3.062435 1.348047 7 N 7.640969 5.267170 5.406642 4.432507 2.188793 8 N 2.555656 5.212984 7.462985 2.804201 4.379161 9 N 9.344340 12.640137 13.291530 9.064869 10.174465 10 C 7.254975 5.796692 5.984990 4.013148 2.081592 11 C 6.586399 3.962727 5.069317 3.758255 1.345588 12 C 4.073114 2.989376 5.801237 2.416401 1.449184 13 C 4.022435 2.863792 4.882559 1.404818 2.478910 14 C 2.842122 2.977945 5.883184 2.440107 3.839812 15 C 3.722882 3.832669 5.626649 2.925477 5.026486 16 C 1.734703 4.171895 7.186177 2.959714 4.269372 17 C 1.717227 6.248888 9.559034 5.019420 5.935929 18 C 2.539747 6.279885 8.836570 4.123387 5.350305 19 C 8.189420 11.526213 12.386643 8.035531 9.179148 20 C 3.984813 7.573581 9.562204 4.807004 6.061879 21 C 4.697305 8.642211 10.906874 6.124618 7.050951 22 C 6.072239 9.874934 11.722785 7.013712 7.961595 23 C 6.755950 10.156440 11.327524 6.815050 8.004493 24 C 6.293454 9.271930 10.041368 5.664026 7.149879 25 C 4.977460 7.949809 9.085672 4.526375 6.126468 26 C 5.239635 2.369810 3.620100 2.354711 2.964302 27 C 6.417348 3.621561 2.346225 2.649067 3.586783 28 C 7.575193 4.072907 1.343195 4.034811 4.585761 29 C 7.799619 3.615565 2.348954 4.945386 5.057136 30 C 6.865679 2.344451 3.607177 4.793869 4.634330 31 C 5.545942 1.353885 4.062410 3.678136 3.623684 32 H 8.058168 6.870817 6.612353 4.736134 3.122827 33 H 6.738268 3.345210 4.866270 4.243788 2.134601 34 H 4.174956 4.769774 5.748636 0.974052 3.193815 35 H 2.832924 2.247925 6.200979 3.357905 4.124846 36 H 2.453405 7.151733 10.636827 6.083256 6.861644 37 H 4.418428 8.631745 11.410563 6.619090 7.296373 38 H 6.772166 10.728967 12.764220 8.034061 8.809911 39 H 7.120609 9.731457 9.907492 5.854055 7.480860 40 H 4.917787 7.347672 8.089194 3.677731 5.628602 41 H 6.583547 4.512016 2.586519 2.261295 3.714073 42 H 8.832102 4.506323 2.587884 5.988185 6.019439 43 H 7.287405 2.556273 4.508229 5.759966 5.365107 44 H 4.097835 2.295515 6.132934 3.359039 2.079503 45 H 3.530045 3.835358 6.740257 2.708672 2.046900 46 H 4.207513 4.673685 5.548236 2.578859 5.132331 47 H 3.481082 4.402415 6.595639 3.916703 5.940373 48 H 4.618610 3.530996 4.882547 3.303009 5.218969 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470711 6.433679 0.000000 9 N 9.213627 11.324305 7.629220 0.000000 10 C 1.319479 1.359539 5.757526 10.016260 0.000000 11 C 2.201929 1.320056 5.656257 11.365739 2.088283 12 C 2.433889 3.602149 3.346996 10.005388 3.473434 13 C 3.282265 4.361564 2.971122 10.019761 4.255469 14 C 4.613240 5.856038 2.478041 10.050361 5.709918 15 C 5.706747 6.850639 3.165551 10.352502 6.719648 16 C 4.741016 6.423314 1.301393 8.886040 6.000178 17 C 6.087796 8.068882 2.308038 7.753327 7.405074 18 C 5.291402 7.393441 1.381205 6.860457 6.598338 19 C 8.286383 10.449419 6.488662 1.157800 9.171207 20 C 5.678562 7.904969 2.466499 5.386240 6.910538 21 C 6.593794 8.840140 3.731543 4.830830 7.790162 22 C 7.315504 9.569822 4.876907 3.508051 8.409585 23 C 7.228542 9.448583 5.082840 2.596128 8.229039 24 C 6.402940 8.578068 4.250880 3.509154 7.398257 25 C 5.572227 7.763781 2.869476 4.832730 6.694466 26 C 3.974796 4.258983 4.436162 11.377578 4.571696 27 C 4.318630 4.307259 5.220210 11.593873 4.644886 28 C 5.384469 4.840109 6.568735 12.923460 5.462034 29 C 6.077298 5.305170 7.225928 13.985100 6.143833 30 C 5.838433 5.262094 6.684975 13.814217 6.087948 31 C 4.854498 4.757396 5.348727 12.572537 5.350178 32 H 2.099379 2.151779 6.388385 9.748173 1.080648 33 H 3.230186 2.150226 6.131350 12.296044 3.149486 34 H 3.196846 4.953860 1.989098 8.185386 4.315645 35 H 5.108313 6.105179 3.321276 10.944461 6.143881 36 H 6.963876 8.968265 3.350659 7.705474 8.270259 37 H 6.962645 9.159909 4.068342 5.637024 8.184464 38 H 8.148833 10.386780 5.836383 3.486446 9.215167 39 H 6.656585 8.724322 4.893688 3.488568 7.530142 40 H 5.151381 7.234463 2.520582 5.648859 6.243829 41 H 4.115242 4.381576 4.989539 10.819221 4.448708 42 H 7.014200 6.012403 8.301160 14.995922 6.952489 43 H 6.635115 5.943187 7.431672 14.705204 6.862544 44 H 3.262831 3.973285 4.035720 10.906559 4.128596 45 H 2.517042 4.195413 2.730789 9.136787 3.752600 46 H 5.578994 6.864231 2.969674 9.615385 6.578056 47 H 6.621086 7.852121 3.465568 10.532032 7.696647 48 H 6.030034 6.830247 4.170474 11.310919 6.892786 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337451 1.550170 0.000000 14 C 4.755681 2.547985 1.560059 0.000000 15 C 5.825999 3.914211 2.550752 1.534577 0.000000 16 C 5.433960 2.956612 2.519085 1.506594 2.483368 17 C 7.215284 4.762300 4.811552 3.914158 4.678275 18 C 6.676628 4.354649 4.269940 3.670101 4.345210 19 C 10.405499 8.932865 8.939952 8.923902 9.256570 20 C 7.401364 5.332693 5.288851 4.937123 5.476658 21 C 8.389596 6.364592 6.525114 6.143606 6.766529 22 C 9.275361 7.444716 7.595368 7.343217 7.880847 23 C 9.276399 7.635788 7.630920 7.538009 7.919856 24 C 8.393911 6.804104 6.610714 6.600954 6.860507 25 C 7.410558 5.606971 5.353561 5.237969 5.549782 26 C 3.204842 2.506216 1.524008 2.531158 3.007445 27 C 3.585781 3.567371 2.536667 3.624138 3.676923 28 C 4.216064 4.697442 3.806866 4.769541 4.686277 29 C 4.522010 5.053059 4.347782 5.121565 5.140120 30 C 4.220700 4.367319 3.843092 4.414620 4.682507 31 C 3.565551 3.090522 2.553928 3.112108 3.645291 32 H 3.131690 4.459109 5.181265 6.615917 7.564973 33 H 1.081526 2.858230 3.533794 4.812066 5.838692 34 H 4.330557 2.639190 1.931183 2.516928 3.080901 35 H 4.882056 2.764149 2.165461 1.093078 2.160176 36 H 8.138583 5.719226 5.869589 4.950120 5.679297 37 H 8.625044 6.510583 6.806982 6.303873 7.043739 38 H 10.114044 8.304091 8.555265 8.274767 8.862245 39 H 8.648641 7.269369 6.960592 7.081615 7.203320 40 H 6.857441 5.126962 4.641908 4.613481 4.772126 41 H 3.893024 3.818177 2.738816 3.875534 3.820466 42 H 5.345599 6.097972 5.430693 6.173529 6.109565 43 H 4.877130 5.043948 4.688095 5.085036 5.399726 44 H 2.739813 1.091309 2.188556 2.812825 4.236295 45 H 3.312782 1.091497 2.178737 2.764244 4.187535 46 H 5.995616 4.196729 2.768767 2.164384 1.091919 47 H 6.786049 4.711300 3.502286 2.170087 1.092080 48 H 5.787711 4.240022 2.811286 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737537 6.609163 5.702665 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715906 3.024818 2.502026 3.721409 1.400894 22 C 5.973022 4.402657 3.774264 2.455102 2.421011 23 C 6.315638 5.195994 4.264347 1.438329 2.790114 24 C 5.539663 4.938893 3.764966 2.455422 2.420930 25 C 4.155423 3.758402 2.487088 3.722705 1.400266 26 C 3.861098 6.236584 5.760363 10.324588 6.780057 27 C 4.887742 7.254511 6.588927 10.604578 7.422732 28 C 6.137823 8.539378 7.938890 11.952574 8.804184 29 C 6.574855 8.973961 8.562235 12.974731 9.576885 30 C 5.853879 8.177503 7.947015 12.754520 9.093684 31 C 4.505686 6.812047 6.585291 11.493607 7.752665 32 H 6.794396 8.027917 7.129958 8.996417 7.234713 33 H 5.689545 7.596746 7.198251 11.304605 8.074373 34 H 2.498512 4.254641 3.238597 7.131608 3.837379 35 H 2.120639 4.258131 4.328280 9.804371 5.703436 36 H 3.489110 1.079825 2.209507 6.601056 2.936011 37 H 4.817913 2.735736 2.724553 4.588809 2.160536 38 H 6.862121 5.069349 4.649797 2.672808 3.405717 39 H 6.185192 5.879157 4.636419 2.673509 3.405666 40 H 3.775452 4.026351 2.685158 4.598349 2.150295 41 H 4.926458 7.183798 6.342026 9.873596 6.990621 42 H 7.640132 10.040748 9.640469 14.000259 10.650484 43 H 6.487055 8.716794 8.629859 13.627480 9.850509 44 H 3.345124 5.071559 4.942253 9.817350 6.063215 45 H 2.569443 3.921463 3.503309 8.052666 4.427175 46 H 2.756641 4.792202 4.175590 8.556151 5.070447 47 H 2.695587 4.495185 4.396654 9.427680 5.582073 48 H 3.437607 5.711949 5.400001 10.231255 6.522198 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428475 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039696 9.088890 9.052712 7.960447 6.744960 27 C 8.742981 9.662095 9.429790 8.224144 7.130918 28 C 10.124843 11.048125 10.798519 9.574730 8.501735 29 C 10.856417 11.878738 11.758058 10.592752 9.439708 30 C 10.305043 11.424548 11.465022 10.395860 9.157464 31 C 8.941640 10.082127 10.177896 9.157433 7.889934 32 H 8.031669 8.485577 8.196361 7.411171 6.896073 33 H 9.086047 10.059223 10.122959 9.227810 8.162465 34 H 5.161036 6.046578 5.877832 4.761861 3.580765 35 H 6.797578 8.069323 8.395013 7.546213 6.170061 36 H 2.925184 4.245389 5.260725 5.278618 4.282391 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332246 9.136732 8.770685 7.509940 6.517900 42 H 11.935839 12.948633 12.801987 11.617395 10.484468 43 H 11.011479 12.183017 12.309362 11.289498 10.019138 44 H 7.008715 8.169519 8.490021 7.733581 6.498937 45 H 5.361573 6.453530 6.740585 6.028586 4.845808 46 H 6.427427 7.413056 7.282430 6.126848 4.895363 47 H 6.781934 7.935308 8.076667 7.110702 5.798481 48 H 7.826853 8.927774 8.917594 7.806791 6.524813 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540761 5.471668 6.257559 7.030349 7.084580 33 H 3.038484 3.522523 3.890532 3.874902 3.430502 34 H 3.200153 3.616440 5.002471 5.883955 5.639437 35 H 2.741853 4.021309 4.968898 5.020345 4.064574 36 H 7.287546 8.328406 9.606747 10.007808 9.164817 37 H 8.326328 9.168253 10.531913 11.147203 10.472158 38 H 10.062373 10.680524 12.066675 12.865773 12.364962 39 H 8.198388 8.280119 9.582938 10.695537 10.638765 40 H 5.936252 6.206527 7.557957 8.548041 8.358904 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166665 1.083613 44 H 2.743357 3.986073 4.912566 4.963867 4.030674 45 H 3.457080 4.471202 5.688122 6.112648 5.416165 46 H 3.348596 3.696521 4.803841 5.520229 5.293096 47 H 4.008415 4.732348 5.658979 5.992658 5.437893 48 H 2.668314 3.178568 3.940604 4.284063 3.914599 31 32 33 34 35 31 C 0.000000 32 H 6.387108 0.000000 33 H 2.975614 4.164453 0.000000 34 H 4.435081 4.943907 4.908537 0.000000 35 H 2.795156 7.125467 4.727476 3.521262 0.000000 36 H 7.803596 8.848416 8.522559 5.294944 5.201030 37 H 9.090476 8.495964 9.251874 5.689611 6.804102 38 H 11.009091 9.252747 10.899737 7.070259 8.938491 39 H 9.472669 7.447893 9.512735 5.041718 8.089528 40 H 7.147452 6.504817 7.574896 2.790670 5.628688 41 H 3.371744 5.127952 4.106739 3.184373 4.515702 42 H 3.388299 7.790163 4.636827 6.936790 6.027322 43 H 2.134360 7.878983 3.949429 6.557289 4.532513 44 H 2.796473 5.164341 2.700427 3.627725 2.583755 45 H 4.097985 4.600118 3.801252 2.521764 3.093847 46 H 4.290355 7.312744 6.170764 2.632707 3.062786 47 H 4.443582 8.541669 6.760771 3.904562 2.515627 48 H 3.114257 7.776421 5.645519 3.731966 2.484139 36 37 38 39 40 36 H 0.000000 37 H 2.306180 0.000000 38 H 4.709969 2.464869 0.000000 39 H 6.292948 4.959580 4.301173 0.000000 40 H 4.751898 4.297531 4.959421 2.479880 0.000000 41 H 8.260564 8.870291 10.178171 7.461140 5.545979 42 H 11.070020 12.230304 13.939948 11.681326 9.573522 43 H 9.652070 11.092723 13.090097 11.586788 9.265031 44 H 5.958057 7.007003 8.971801 8.262569 6.071560 45 H 4.827705 5.469939 7.274732 6.601227 4.537732 46 H 5.805243 6.863075 8.440595 6.354961 4.010069 47 H 5.388748 6.970705 8.869173 7.527291 5.132159 48 H 6.710781 8.106393 9.919721 8.072604 5.681678 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479967 5.961038 4.502697 0.000000 45 H 4.552117 7.167961 6.064813 1.778415 0.000000 46 H 3.525005 6.483665 6.129865 4.755634 4.375154 47 H 4.897465 6.913621 6.022618 4.918732 4.847411 48 H 3.518083 5.187040 4.626094 4.443802 4.750878 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361365 0.0722605 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9198260059 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 185. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1282 695. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2417. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 1278 224. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 A.U. after 2 cycles NFock= 2 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 0.000000162 -0.000003490 -0.000001598 2 9 -0.000001018 -0.000001407 -0.000000312 3 9 0.000001367 0.000003414 0.000001085 4 8 0.000000496 0.000000959 0.000000305 5 7 -0.000002381 0.000000979 0.000000960 6 7 -0.000002175 0.000001486 0.000001582 7 7 -0.000003420 0.000002434 0.000002151 8 7 0.000000754 -0.000000918 -0.000000760 9 7 0.000001224 0.000001263 0.000000162 10 6 -0.000002916 0.000002516 0.000002019 11 6 -0.000002705 0.000001540 0.000001472 12 6 -0.000001664 -0.000000418 0.000000344 13 6 -0.000000075 0.000000084 0.000000009 14 6 0.000000679 -0.000001203 -0.000000664 15 6 0.000002163 -0.000000915 -0.000001086 16 6 0.000000269 -0.000001648 -0.000001015 17 6 0.000000041 -0.000003099 -0.000001452 18 6 0.000000383 -0.000001830 -0.000000729 19 6 0.000001230 0.000000584 0.000000112 20 6 0.000000602 -0.000001155 -0.000000650 21 6 0.000000046 -0.000001758 -0.000000878 22 6 0.000000127 -0.000001101 -0.000000554 23 6 0.000000839 0.000000137 -0.000000280 24 6 0.000001461 0.000000734 -0.000000275 25 6 0.000001240 0.000000106 -0.000000350 26 6 0.000000112 0.000000539 0.000000165 27 6 0.000000612 0.000001784 0.000000600 28 6 0.000000751 0.000002207 0.000000843 29 6 0.000000278 0.000001498 0.000000556 30 6 -0.000000361 0.000000272 0.000000227 31 6 -0.000000360 -0.000000279 0.000000099 32 1 -0.000003202 0.000003287 0.000002485 33 1 -0.000002821 0.000000977 0.000001398 34 1 0.000000581 0.000000661 0.000000102 35 1 0.000000212 -0.000001968 -0.000000929 36 1 -0.000000065 -0.000003866 -0.000001703 37 1 -0.000000481 -0.000002725 -0.000001075 38 1 -0.000000163 -0.000001653 -0.000000667 39 1 0.000001995 0.000001677 0.000000157 40 1 0.000001671 0.000000589 -0.000000266 41 1 0.000001062 0.000002385 0.000000719 42 1 0.000000354 0.000001890 0.000000727 43 1 -0.000000755 -0.000000365 0.000000061 44 1 -0.000002052 -0.000000993 0.000000193 45 1 -0.000001702 -0.000000649 0.000000244 46 1 0.000002620 -0.000000170 -0.000000912 47 1 0.000002671 -0.000001784 -0.000001639 48 1 0.000002314 -0.000000607 -0.000000982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003866 RMS 0.000001445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000059 Search for a local minimum. Step number 149 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 149 DE= 1.91D-11 DEPred=-3.15D-12 R=-6.07D+00 Trust test=-6.07D+00 RLast= 2.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00204 0.00307 0.00342 0.00554 0.00700 Eigenvalues --- 0.00862 0.01022 0.01317 0.01495 0.01648 Eigenvalues --- 0.01750 0.01832 0.01930 0.02101 0.02112 Eigenvalues --- 0.02153 0.02162 0.02195 0.02200 0.02205 Eigenvalues --- 0.02212 0.02220 0.02227 0.02234 0.02243 Eigenvalues --- 0.02268 0.02276 0.02287 0.02338 0.02474 Eigenvalues --- 0.02491 0.02807 0.03203 0.03739 0.04586 Eigenvalues --- 0.04886 0.05168 0.05396 0.05508 0.05599 Eigenvalues --- 0.05668 0.06044 0.06678 0.06824 0.07035 Eigenvalues --- 0.07976 0.08247 0.08717 0.09532 0.12767 Eigenvalues --- 0.15027 0.15688 0.15949 0.15984 0.15987 Eigenvalues --- 0.16002 0.16005 0.16005 0.16012 0.16014 Eigenvalues --- 0.16048 0.16089 0.16276 0.17225 0.17754 Eigenvalues --- 0.18969 0.20197 0.21973 0.22034 0.22218 Eigenvalues --- 0.22971 0.22995 0.23458 0.23813 0.24209 Eigenvalues --- 0.24499 0.24660 0.24961 0.24975 0.25001 Eigenvalues --- 0.25176 0.25733 0.25913 0.26423 0.28041 Eigenvalues --- 0.29380 0.29564 0.30240 0.31245 0.31700 Eigenvalues --- 0.33340 0.34317 0.34531 0.34644 0.34686 Eigenvalues --- 0.34770 0.35022 0.35045 0.35456 0.35492 Eigenvalues --- 0.35517 0.35549 0.35571 0.35601 0.35704 Eigenvalues --- 0.35759 0.35879 0.36119 0.36500 0.38192 Eigenvalues --- 0.38528 0.39954 0.40565 0.42587 0.42705 Eigenvalues --- 0.43315 0.44137 0.45838 0.46290 0.46714 Eigenvalues --- 0.46977 0.47136 0.47388 0.47807 0.47862 Eigenvalues --- 0.48120 0.49497 0.50525 0.52619 0.52842 Eigenvalues --- 0.53515 0.54115 0.54491 0.56867 0.60117 Eigenvalues --- 0.65158 0.68757 1.31058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-7.18290572D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04242967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004103 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 -0.00000 0.00000 0.00000 0.00000 3.27812 R2 3.24509 -0.00000 0.00000 0.00000 0.00000 3.24509 R3 2.55847 -0.00000 0.00000 0.00000 0.00000 2.55847 R4 2.53827 0.00000 0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 0.00000 0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 -0.00000 0.00000 0.00000 0.00000 1.84069 R7 2.54744 0.00000 0.00000 0.00000 0.00000 2.54744 R8 2.54279 0.00000 0.00000 0.00000 0.00000 2.54279 R9 2.73856 0.00000 0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 -0.00000 0.00000 0.00000 0.00000 2.49345 R11 2.56916 0.00000 0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 0.00000 0.00000 -0.00000 -0.00000 2.45928 R14 2.61010 0.00000 0.00000 0.00000 0.00000 2.61010 R15 2.18792 -0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 R17 2.04379 -0.00000 0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 -0.00000 0.00000 0.00000 0.00000 2.92940 R19 2.06227 -0.00000 0.00000 -0.00000 -0.00000 2.06227 R20 2.06263 0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.94809 0.00000 0.00000 -0.00000 -0.00000 2.94808 R22 2.87996 -0.00000 0.00000 0.00000 0.00000 2.87996 R23 2.89993 -0.00000 0.00000 0.00000 0.00000 2.89993 R24 2.84705 -0.00000 0.00000 0.00000 0.00000 2.84705 R25 2.06562 -0.00000 0.00000 0.00000 0.00000 2.06562 R26 2.06343 -0.00000 0.00000 0.00000 0.00000 2.06343 R27 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R28 2.06416 -0.00000 0.00000 -0.00000 -0.00000 2.06416 R29 2.58320 -0.00000 0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 -0.00000 0.00000 0.00000 0.00000 2.04057 R31 2.78605 -0.00000 0.00000 -0.00000 -0.00000 2.78605 R32 2.71805 0.00000 0.00000 0.00000 0.00000 2.71805 R33 2.64731 -0.00000 0.00000 -0.00000 -0.00000 2.64731 R34 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R35 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04983 -0.00000 0.00000 0.00000 0.00000 2.04983 R37 2.64540 0.00000 0.00000 0.00000 0.00000 2.64540 R38 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R39 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R40 2.62105 0.00000 0.00000 -0.00000 -0.00000 2.62105 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63477 -0.00000 0.00000 -0.00000 -0.00000 2.63477 R44 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R45 2.62003 -0.00000 0.00000 0.00000 0.00000 2.62003 R46 2.04525 -0.00000 0.00000 -0.00000 -0.00000 2.04525 R47 2.61831 0.00000 0.00000 0.00000 0.00000 2.61831 R48 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61669 0.00000 0.00000 -0.00000 -0.00000 2.61669 R51 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 A1 1.56220 0.00000 0.00000 0.00000 0.00000 1.56221 A2 1.87019 0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.02546 D103 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D104 3.13583 0.00000 0.00000 0.00000 0.00000 3.13583 D105 -0.02050 0.00000 0.00000 0.00000 0.00000 -0.02050 D106 3.10838 -0.00000 0.00000 0.00000 0.00000 3.10838 D107 -3.13041 0.00000 0.00000 -0.00000 -0.00000 -3.13041 D108 -0.00154 -0.00000 0.00000 -0.00000 -0.00000 -0.00154 D109 3.14065 0.00000 0.00000 0.00000 0.00000 3.14065 D110 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D111 0.00507 0.00000 0.00000 0.00000 0.00000 0.00507 D112 -3.13437 0.00000 0.00000 0.00000 0.00000 -3.13437 D113 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D114 -0.00006 -0.00000 0.00000 -0.00000 -0.00000 -0.00006 D115 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D116 3.13938 -0.00000 0.00000 -0.00000 -0.00000 3.13938 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 D119 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D120 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D121 3.13044 -0.00000 0.00000 0.00000 0.00000 3.13044 D122 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D123 -0.01003 -0.00000 0.00000 0.00000 0.00000 -0.01003 D124 -3.13907 0.00000 0.00000 0.00000 0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.814427D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963084 7.943564 6.660906 2 9 0 -2.017616 10.800407 2.891152 3 9 0 2.343904 9.541023 -0.062689 4 8 0 1.107454 8.410644 4.434426 5 7 0 1.136174 11.165341 5.059644 6 7 0 2.178875 10.894528 5.869992 7 7 0 2.712453 12.542337 4.419301 8 7 0 -0.481847 7.355705 6.489839 9 7 0 3.710829 4.230135 12.044773 10 6 0 3.096962 11.744453 5.450747 11 6 0 1.473376 12.143664 4.199537 12 6 0 -0.086383 10.390957 5.135934 13 6 0 -0.045361 9.171857 4.179305 14 6 0 -1.329339 8.305119 4.363559 15 6 0 -1.300576 7.076335 3.444761 16 6 0 -1.461630 7.858327 5.796284 17 6 0 -2.194869 7.254193 8.033306 18 6 0 -0.875571 7.013280 7.768688 19 6 0 2.937387 4.703067 11.324618 20 6 0 0.107868 6.426487 8.697193 21 6 0 -0.142408 6.376786 10.074653 22 6 0 0.779883 5.809689 10.939792 23 6 0 1.975718 5.289899 10.430409 24 6 0 2.242100 5.342182 9.058077 25 6 0 1.310304 5.908356 8.200772 26 6 0 0.057522 9.665802 2.741240 27 6 0 1.171718 9.358321 1.961507 28 6 0 1.260254 9.850202 0.668259 29 6 0 0.278751 10.647997 0.102643 30 6 0 -0.837664 10.961006 0.871654 31 6 0 -0.925916 10.468073 2.162626 32 1 0 4.074913 11.795084 5.907746 33 1 0 0.791986 12.527165 3.452320 34 1 0 0.984163 7.984343 5.301515 35 1 0 -2.195677 8.924095 4.116278 36 1 0 -2.751527 7.048761 8.935498 37 1 0 -1.056109 6.799199 10.478809 38 1 0 0.585231 5.774286 12.005616 39 1 0 3.171180 4.938524 8.671780 40 1 0 1.505889 5.946636 7.135446 41 1 0 1.964068 8.743444 2.368293 42 1 0 0.391088 11.011776 -0.911534 43 1 0 -1.638635 11.581050 0.486677 44 1 0 -0.933293 11.037679 4.900459 45 1 0 -0.173299 10.049955 6.169147 46 1 0 -0.411254 6.478193 3.653617 47 1 0 -2.187191 6.460191 3.608832 48 1 0 -1.280162 7.382889 2.396554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823536 0.000000 3 F 8.713364 5.416095 0.000000 4 O 4.663116 4.225958 4.799021 0.000000 5 N 5.454154 3.844727 5.507750 2.824903 0.000000 6 N 5.981092 5.147124 6.087357 3.062429 1.348047 7 N 7.641022 5.267173 5.406657 4.432509 2.188793 8 N 2.555656 5.212975 7.462982 2.804193 4.379129 9 N 9.344340 12.640108 13.291525 9.064855 10.174378 10 C 7.255025 5.796694 5.984996 4.013145 2.081592 11 C 6.586452 3.962731 5.069332 3.758259 1.345588 12 C 4.073166 2.989375 5.801238 2.416402 1.449184 13 C 4.022456 2.863792 4.882559 1.404818 2.478911 14 C 2.842120 2.977947 5.883183 2.440106 3.839812 15 C 3.722850 3.832667 5.626644 2.925479 5.026486 16 C 1.734704 4.171900 7.186176 2.959714 4.269375 17 C 1.717227 6.248904 9.559037 5.019428 5.935957 18 C 2.539747 6.279884 8.836570 4.123387 5.350293 19 C 8.189419 11.526186 12.386638 8.035517 9.179066 20 C 3.984812 7.573570 9.562202 4.806998 6.061840 21 C 4.697305 8.642194 10.906871 6.124614 7.050910 22 C 6.072239 9.874911 11.722781 7.013705 7.961538 23 C 6.755949 10.156417 11.327520 6.815038 8.004421 24 C 6.293453 9.271913 10.041364 5.664012 7.149805 25 C 4.977459 7.949798 9.085669 4.526363 6.126410 26 C 5.239651 2.369810 3.620100 2.354710 2.964305 27 C 6.417357 3.621561 2.346225 2.649066 3.586786 28 C 7.575201 4.072908 1.343195 4.034810 4.585766 29 C 7.799632 3.615565 2.348954 4.945386 5.057140 30 C 6.865698 2.344451 3.607177 4.793869 4.634333 31 C 5.545964 1.353885 4.062409 3.678136 3.623687 32 H 8.058217 6.870818 6.612357 4.736129 3.122827 33 H 6.738321 3.345216 4.866290 4.243795 2.134601 34 H 4.174969 4.769774 5.748637 0.974052 3.193799 35 H 2.832929 2.247929 6.200980 3.357905 4.124845 36 H 2.453406 7.151755 10.636831 6.083265 6.861683 37 H 4.418428 8.631726 11.410559 6.619088 7.296345 38 H 6.772166 10.728940 12.764216 8.034054 8.809854 39 H 7.120609 9.731441 9.907488 5.854037 7.480777 40 H 4.917787 7.347667 8.089192 3.677716 5.628545 41 H 6.583552 4.512016 2.586519 2.261293 3.714076 42 H 8.832114 4.506323 2.587884 5.988185 6.019443 43 H 7.287426 2.556273 4.508229 5.759965 5.365109 44 H 4.097898 2.295511 6.132931 3.359039 2.079502 45 H 3.530100 3.835354 6.740260 2.708676 2.046900 46 H 4.207485 4.673680 5.548221 2.578857 5.132329 47 H 3.481028 4.402418 6.595636 3.916702 5.940373 48 H 4.618580 3.530990 4.882548 3.303016 5.218972 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470673 6.433648 0.000000 9 N 9.213519 11.324190 7.629220 0.000000 10 C 1.319479 1.359539 5.757491 10.016137 0.000000 11 C 2.201929 1.320056 5.656230 11.365644 2.088284 12 C 2.433889 3.602149 3.346970 10.005329 3.473434 13 C 3.282262 4.361567 2.971110 10.019738 4.255468 14 C 4.613236 5.856040 2.478044 10.050365 5.709916 15 C 5.706744 6.850643 3.165575 10.352548 6.719647 16 C 4.741015 6.423317 1.301393 8.886041 6.000178 17 C 6.087824 8.068910 2.308038 7.753326 7.405101 18 C 5.291386 7.393428 1.381205 6.860457 6.598323 19 C 8.286282 10.449314 6.488662 1.157800 9.171093 20 C 5.678514 7.904925 2.466499 5.386240 6.910489 21 C 6.593748 8.840093 3.731540 4.830830 7.790113 22 C 7.315437 9.569753 4.876905 3.508051 8.409512 23 C 7.228453 9.448494 5.082840 2.596128 8.228942 24 C 6.402845 8.577978 4.250883 3.509154 7.398155 25 C 5.572150 7.763713 2.869480 4.832731 6.694387 26 C 3.974795 4.258990 4.436155 11.377560 4.571697 27 C 4.318629 4.307270 5.220205 11.593862 4.644889 28 C 5.384469 4.840122 6.568732 12.923450 5.462040 29 C 6.077299 5.305182 7.225923 13.985084 6.143838 30 C 5.838434 5.262104 6.684969 13.814196 6.087953 31 C 4.854498 4.757402 5.348720 12.572514 5.350181 32 H 2.099379 2.151779 6.388348 9.748032 1.080648 33 H 3.230186 2.150226 6.131328 12.295959 3.149486 34 H 3.196823 4.953846 1.989092 8.185372 4.315625 35 H 5.108309 6.105180 3.321273 10.944456 6.143879 36 H 6.963915 8.968305 3.350659 7.705472 8.270299 37 H 6.962616 9.159876 4.068336 5.637023 8.184433 38 H 8.148770 10.386711 5.836380 3.486445 9.215096 39 H 6.656476 8.724218 4.893693 3.488570 7.530023 40 H 5.151302 7.234397 2.520590 5.648860 6.243749 41 H 4.115240 4.381587 4.989535 10.819214 4.448711 42 H 7.014202 6.012416 8.301156 14.995907 6.952495 43 H 6.635117 5.943195 7.431666 14.705179 6.862548 44 H 3.262832 3.973282 4.035699 10.906500 4.128596 45 H 2.517045 4.195413 2.730756 9.136725 3.752603 46 H 5.578987 6.864230 2.969708 9.615447 6.578051 47 H 6.621081 7.852125 3.465594 10.532088 7.696645 48 H 6.030035 6.830255 4.170495 11.310967 6.892790 11 12 13 14 15 11 C 0.000000 12 C 2.526196 0.000000 13 C 3.337456 1.550170 0.000000 14 C 4.755685 2.547984 1.560059 0.000000 15 C 5.826004 3.914212 2.550751 1.534577 0.000000 16 C 5.433965 2.956617 2.519087 1.506595 2.483367 17 C 7.215312 4.762328 4.811563 3.914158 4.678263 18 C 6.676618 4.354642 4.269937 3.670103 4.345221 19 C 10.405412 8.932810 8.939931 8.923905 9.256613 20 C 7.401327 5.332665 5.288841 4.937125 5.476683 21 C 8.389554 6.364562 6.525102 6.143604 6.766550 22 C 9.275301 7.444676 7.595352 7.343217 7.880875 23 C 9.276325 7.635739 7.630901 7.538012 7.919895 24 C 8.393837 6.804055 6.610696 6.600960 6.860551 25 C 7.410502 5.606931 5.353546 5.237977 5.549821 26 C 3.204852 2.506216 1.524008 2.531158 3.007443 27 C 3.585794 3.567372 2.536667 3.624137 3.676919 28 C 4.216078 4.697443 3.806866 4.769541 4.686273 29 C 4.522022 5.053059 4.347782 5.121565 5.140116 30 C 4.220710 4.367318 3.843092 4.414621 4.682503 31 C 3.565559 3.090522 2.553928 3.112109 3.645288 32 H 3.131690 4.459109 5.181263 6.615914 7.564970 33 H 1.081526 2.858229 3.533802 4.812073 5.838701 34 H 4.330547 2.639181 1.931182 2.516933 3.080917 35 H 4.882059 2.764146 2.165460 1.093078 2.160176 36 H 8.138622 5.719262 5.869604 4.950120 5.679280 37 H 8.625014 6.510561 6.806972 6.303867 7.043749 38 H 10.113983 8.304050 8.555248 8.274765 8.862271 39 H 8.648558 7.269316 6.960572 7.081625 7.203372 40 H 6.857388 5.126925 4.641895 4.613493 4.772172 41 H 3.893037 3.818178 2.738815 3.875532 3.820463 42 H 5.345611 6.097972 5.430694 6.173529 6.109560 43 H 4.877138 5.043947 4.688096 5.085037 5.399723 44 H 2.739809 1.091308 2.188556 2.812827 4.236295 45 H 3.312781 1.091497 2.178737 2.764241 4.187535 46 H 5.995617 4.196728 2.768763 2.164383 1.091919 47 H 6.786055 4.711301 3.502286 2.170088 1.092080 48 H 5.787720 4.240022 2.811289 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430408 0.000000 18 C 2.224397 1.366970 0.000000 19 C 7.737538 6.609163 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715904 3.024820 2.502025 3.721409 1.400894 22 C 5.973020 4.402658 3.774263 2.455102 2.421011 23 C 6.315639 5.195994 4.264347 1.438329 2.790114 24 C 5.539665 4.938890 3.764966 2.455423 2.420930 25 C 4.155426 3.758399 2.487088 3.722705 1.400266 26 C 3.861100 6.236593 5.760362 10.324570 6.780050 27 C 4.887742 7.254516 6.588927 10.604567 7.422728 28 C 6.137823 8.539383 7.938890 11.952564 8.804181 29 C 6.574856 8.973969 8.562235 12.974716 9.576880 30 C 5.853882 8.177514 7.947015 12.754500 9.093676 31 C 4.505689 6.812059 6.585290 11.493585 7.752657 32 H 6.794394 8.027943 7.129940 8.996287 7.234660 33 H 5.689553 7.596774 7.198243 11.304527 8.074341 34 H 2.498516 4.254650 3.238598 7.131594 3.837374 35 H 2.120639 4.258132 4.328278 9.804366 5.703433 36 H 3.489111 1.079825 2.209506 6.601055 2.936010 37 H 4.817908 2.735741 2.724552 4.588810 2.160535 38 H 6.862118 5.069352 4.649797 2.672808 3.405717 39 H 6.185196 5.879154 4.636420 2.673509 3.405666 40 H 3.775458 4.026347 2.685159 4.598349 2.150296 41 H 4.926456 7.183801 6.342025 9.873589 6.990618 42 H 7.640133 10.040755 9.640469 14.000245 10.650480 43 H 6.487059 8.716806 8.629859 13.627458 9.850500 44 H 3.345134 5.071594 4.942251 9.817295 6.063191 45 H 2.569447 3.921494 3.503300 8.052606 4.427142 46 H 2.756643 4.792195 4.175609 8.556210 5.070484 47 H 2.695583 4.495161 4.396664 9.427733 5.582100 48 H 3.437607 5.711937 5.400012 10.231300 6.522222 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399884 0.000000 24 C 2.791005 2.428475 1.398923 0.000000 25 C 2.416863 2.791650 2.407601 1.387000 0.000000 26 C 8.039686 9.088876 9.052697 7.960434 6.744951 27 C 8.742975 9.662087 9.429781 8.224135 7.130911 28 C 10.124837 11.048117 10.798510 9.574723 8.501730 29 C 10.856408 11.878726 11.758046 10.592743 9.439703 30 C 10.305030 11.424532 11.465006 10.395848 9.157457 31 C 8.941626 10.082109 10.177878 9.157419 7.889924 32 H 8.031616 8.485497 8.196251 7.411055 6.895984 33 H 9.086008 10.059168 10.122893 9.227747 8.162419 34 H 5.161031 6.046570 5.877819 4.761846 3.580752 35 H 6.797568 8.069314 8.395008 7.546214 6.170063 36 H 2.925189 4.245392 5.260723 5.278613 4.282385 37 H 1.084723 2.136001 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875115 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332244 9.136728 8.770679 7.509933 6.517894 42 H 11.935830 12.948621 12.801976 11.617387 10.484464 43 H 11.011464 12.182998 12.309343 11.289485 10.019130 44 H 7.008687 8.169479 8.489974 7.733536 6.498903 45 H 5.361539 6.453484 6.740531 6.028532 4.845763 46 H 6.427461 7.413100 7.282485 6.126908 4.895416 47 H 6.781956 7.935342 8.076714 7.110755 5.798527 48 H 7.826873 8.927803 8.917634 7.806837 6.524854 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791772 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540761 5.471669 6.257563 7.030354 7.084583 33 H 3.038498 3.522541 3.890553 3.874922 3.430518 34 H 3.200153 3.616441 5.002471 5.883955 5.639437 35 H 2.741854 4.021310 4.968900 5.020347 4.064577 36 H 7.287558 8.328414 9.606754 10.007818 9.164831 37 H 8.326318 9.168247 10.531907 11.147193 10.472143 38 H 10.062358 10.680515 12.066665 12.865759 12.364943 39 H 8.198374 8.280110 9.582932 10.695529 10.638754 40 H 5.936246 6.206522 7.557955 8.548040 8.358902 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874755 3.381178 2.166665 1.083613 44 H 2.743354 3.986070 4.912563 4.963863 4.030670 45 H 3.457080 4.471204 5.688123 6.112648 5.416164 46 H 3.348587 3.696508 4.803827 5.520217 5.293086 47 H 4.008415 4.732346 5.658977 5.992658 5.437895 48 H 2.668314 3.178571 3.940604 4.284060 3.914594 31 32 33 34 35 31 C 0.000000 32 H 6.387110 0.000000 33 H 2.975628 4.164453 0.000000 34 H 4.435080 4.943885 4.908532 0.000000 35 H 2.795159 7.125464 4.727481 3.521264 0.000000 36 H 7.803611 8.848455 8.522596 5.294954 5.201032 37 H 9.090461 8.495933 9.251843 5.689609 6.804087 38 H 11.009071 9.252670 10.899679 7.070252 8.938479 39 H 9.472655 7.447754 9.512665 5.041701 8.089532 40 H 7.147447 6.504727 7.574855 2.790654 5.628697 41 H 3.371743 5.127953 4.106755 3.184374 4.515702 42 H 3.388299 7.790168 4.636846 6.936791 6.027325 43 H 2.134360 7.878986 3.949442 6.557289 4.532517 44 H 2.796468 5.164341 2.700420 3.627718 2.583754 45 H 4.097983 4.600121 3.801249 2.521757 3.093840 46 H 4.290347 7.312737 6.170768 2.632726 3.062786 47 H 4.443584 8.541665 6.760781 3.904574 2.515630 48 H 3.114253 7.776424 5.645531 3.731986 2.484137 36 37 38 39 40 36 H 0.000000 37 H 2.306194 0.000000 38 H 4.709975 2.464870 0.000000 39 H 6.292941 4.959580 4.301173 0.000000 40 H 4.751890 4.297531 4.959422 2.479880 0.000000 41 H 8.260568 8.870289 10.178167 7.461131 5.545972 42 H 11.070030 12.230294 13.939934 11.681319 9.573522 43 H 9.652086 11.092707 13.090074 11.586776 9.265030 44 H 5.958102 7.006981 8.971759 8.262521 6.071531 45 H 4.827746 5.469914 7.274688 6.601170 4.537690 46 H 5.805230 6.863099 8.440637 6.355027 4.010128 47 H 5.388716 6.970714 8.869203 7.527354 5.132211 48 H 6.710764 8.106401 9.919746 8.072660 5.681726 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529593 0.000000 44 H 4.479965 5.961033 4.502692 0.000000 45 H 4.552121 7.167962 6.064811 1.778414 0.000000 46 H 3.524993 6.483652 6.129855 4.755633 4.375157 47 H 4.897462 6.913621 6.022621 4.918734 4.847409 48 H 3.518088 5.187036 4.626088 4.443799 4.750879 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775862 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361357 0.0722610 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9203357892 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000069 -0.000018 0.000013 Rot= 1.000000 0.000000 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 2912 2776. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2394 2197. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 -0.000000012 -0.000003215 -0.000001474 2 9 -0.000000984 -0.000001520 -0.000000348 3 9 0.000001447 0.000003414 0.000001069 4 8 0.000000701 0.000000894 0.000000343 5 7 -0.000002245 0.000001067 0.000001203 6 7 -0.000002431 0.000001602 0.000001235 7 7 -0.000002990 0.000002666 0.000002160 8 7 0.000000689 -0.000001264 -0.000000526 9 7 0.000001219 0.000001206 0.000000074 10 6 -0.000003081 0.000002485 0.000002143 11 6 -0.000002881 0.000000950 0.000001547 12 6 -0.000001568 -0.000000439 0.000000378 13 6 -0.000000088 0.000000376 0.000000034 14 6 0.000000592 -0.000001492 -0.000000886 15 6 0.000002304 -0.000000856 -0.000001053 16 6 0.000000420 -0.000001707 -0.000000701 17 6 0.000000081 -0.000003006 -0.000001418 18 6 0.000000513 -0.000001658 -0.000001289 19 6 0.000000901 0.000000782 -0.000000008 20 6 0.000000619 -0.000001157 -0.000000702 21 6 0.000000073 -0.000001727 -0.000000796 22 6 0.000000483 -0.000001319 -0.000000636 23 6 0.000000911 0.000000100 -0.000000303 24 6 0.000001423 0.000000727 0.000000095 25 6 0.000001302 0.000000076 -0.000000353 26 6 -0.000000028 0.000000524 0.000000342 27 6 0.000000873 0.000001731 0.000000462 28 6 0.000000577 0.000002284 0.000000886 29 6 0.000000254 0.000001491 0.000000557 30 6 -0.000000263 0.000000200 0.000000165 31 6 -0.000000591 -0.000000074 0.000000081 32 1 -0.000003160 0.000003357 0.000002475 33 1 -0.000002899 0.000001061 0.000001264 34 1 0.000000568 0.000000640 0.000000158 35 1 0.000000077 -0.000001925 -0.000000966 36 1 -0.000000085 -0.000003861 -0.000001716 37 1 -0.000000534 -0.000002723 -0.000001064 38 1 -0.000000200 -0.000001656 -0.000000716 39 1 0.000001922 0.000001702 0.000000137 40 1 0.000001654 0.000000617 -0.000000247 41 1 0.000001098 0.000002386 0.000000743 42 1 0.000000333 0.000001867 0.000000774 43 1 -0.000000740 -0.000000407 0.000000060 44 1 -0.000002113 -0.000000994 0.000000178 45 1 -0.000001662 -0.000000652 0.000000216 46 1 0.000002577 -0.000000170 -0.000000915 47 1 0.000002610 -0.000001785 -0.000001635 48 1 0.000002335 -0.000000599 -0.000001029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003861 RMS 0.000001446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000301 RMS 0.000000068 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= -4.14D-11 DEPred=-2.81D-11 R= 1.47D+00 Trust test= 1.47D+00 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00204 0.00307 0.00342 0.00554 0.00700 Eigenvalues --- 0.00862 0.01022 0.01317 0.01495 0.01648 Eigenvalues --- 0.01750 0.01832 0.01930 0.02101 0.02112 Eigenvalues --- 0.02153 0.02162 0.02195 0.02200 0.02205 Eigenvalues --- 0.02212 0.02220 0.02227 0.02234 0.02243 Eigenvalues --- 0.02268 0.02276 0.02287 0.02338 0.02474 Eigenvalues --- 0.02491 0.02807 0.03203 0.03739 0.04586 Eigenvalues --- 0.04886 0.05168 0.05396 0.05508 0.05599 Eigenvalues --- 0.05668 0.06044 0.06678 0.06824 0.07035 Eigenvalues --- 0.07976 0.08247 0.08717 0.09532 0.12767 Eigenvalues --- 0.15027 0.15688 0.15949 0.15984 0.15987 Eigenvalues --- 0.16002 0.16005 0.16005 0.16012 0.16014 Eigenvalues --- 0.16048 0.16089 0.16276 0.17225 0.17754 Eigenvalues --- 0.18969 0.20197 0.21973 0.22034 0.22218 Eigenvalues --- 0.22971 0.22995 0.23458 0.23813 0.24209 Eigenvalues --- 0.24499 0.24660 0.24961 0.24975 0.25001 Eigenvalues --- 0.25176 0.25733 0.25913 0.26423 0.28041 Eigenvalues --- 0.29380 0.29564 0.30240 0.31245 0.31700 Eigenvalues --- 0.33340 0.34317 0.34531 0.34644 0.34686 Eigenvalues --- 0.34770 0.35022 0.35045 0.35456 0.35492 Eigenvalues --- 0.35517 0.35549 0.35571 0.35601 0.35704 Eigenvalues --- 0.35759 0.35879 0.36119 0.36500 0.38192 Eigenvalues --- 0.38528 0.39954 0.40565 0.42587 0.42705 Eigenvalues --- 0.43315 0.44137 0.45838 0.46290 0.46714 Eigenvalues --- 0.46977 0.47136 0.47388 0.47807 0.47862 Eigenvalues --- 0.48120 0.49497 0.50525 0.52619 0.52842 Eigenvalues --- 0.53515 0.54115 0.54491 0.56867 0.60117 Eigenvalues --- 0.65158 0.68757 1.31058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-8.04413622D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04242953D-03 Quartic linear search produced a step of -0.17729. Iteration 1 RMS(Cart)= 0.00001137 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27812 0.00000 -0.00000 0.00000 0.00000 3.27812 R2 3.24509 -0.00000 -0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 -0.00000 -0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 0.00000 0.00000 0.00000 0.00000 2.65472 R6 1.84069 0.00000 -0.00000 0.00000 -0.00000 1.84069 R7 2.54744 -0.00000 -0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 -0.00000 -0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 -0.00000 0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 -0.00000 -0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 0.00000 0.00000 0.00000 0.00000 2.45928 R14 2.61010 -0.00000 -0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 -0.00000 -0.00000 -0.00000 -0.00000 2.18792 R16 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R17 2.04379 0.00000 0.00000 0.00000 0.00000 2.04379 R18 2.92940 -0.00000 -0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 R20 2.06263 -0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.94808 0.00000 0.00000 0.00000 0.00000 2.94808 R22 2.87996 -0.00000 -0.00000 0.00000 -0.00000 2.87996 R23 2.89993 -0.00000 -0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 0.00000 -0.00000 0.00000 0.00000 2.84705 R25 2.06562 0.00000 -0.00000 0.00000 0.00000 2.06562 R26 2.06343 -0.00000 -0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58320 0.00000 0.00000 0.00000 0.00000 2.58320 R30 2.04057 -0.00000 -0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 0.00000 0.00000 0.00000 0.00000 2.78605 R32 2.71805 -0.00000 -0.00000 -0.00000 -0.00000 2.71805 R33 2.64731 0.00000 0.00000 -0.00000 -0.00000 2.64731 R34 2.64612 -0.00000 -0.00000 -0.00000 -0.00000 2.64612 R35 2.61895 0.00000 -0.00000 0.00000 0.00000 2.61895 R36 2.04983 0.00000 -0.00000 0.00000 0.00000 2.04983 R37 2.64540 -0.00000 -0.00000 -0.00000 -0.00000 2.64540 R38 2.04852 -0.00000 -0.00000 -0.00000 -0.00000 2.04852 R39 2.64358 -0.00000 -0.00000 -0.00000 -0.00000 2.64358 R40 2.62105 -0.00000 0.00000 -0.00000 -0.00000 2.62105 R41 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 -0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63477 0.00000 0.00000 0.00000 0.00000 2.63477 R44 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R45 2.62003 -0.00000 -0.00000 -0.00000 -0.00000 2.62003 R46 2.04525 0.00000 0.00000 0.00000 0.00000 2.04525 R47 2.61831 -0.00000 -0.00000 -0.00000 -0.00000 2.61831 R48 2.62919 -0.00000 -0.00000 -0.00000 -0.00000 2.62919 R49 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61669 0.00000 0.00000 -0.00000 0.00000 2.61669 R51 2.04773 -0.00000 -0.00000 -0.00000 -0.00000 2.04773 A1 1.56221 -0.00000 -0.00000 -0.00000 -0.00000 1.56220 A2 1.87019 0.00000 0.00000 -0.00000 0.00000 1.87019 A3 1.91396 -0.00000 -0.00000 -0.00000 -0.00000 1.91396 A4 2.11010 -0.00000 -0.00000 -0.00000 -0.00000 2.11010 A5 2.25696 0.00000 0.00000 0.00000 0.00000 2.25696 A6 1.79034 0.00000 0.00000 0.00000 0.00000 1.79034 A7 1.78701 -0.00000 -0.00000 -0.00000 -0.00000 1.78701 A8 1.95474 -0.00000 -0.00000 -0.00000 -0.00000 1.95474 A9 2.00678 0.00000 0.00000 0.00000 0.00000 2.00678 A10 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A11 2.15231 -0.00000 -0.00000 -0.00000 -0.00000 2.15231 A12 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.14307 0.00000 0.00000 0.00000 0.00000 2.14307 A14 2.21343 -0.00000 -0.00000 -0.00000 -0.00000 2.21343 A15 1.94488 -0.00000 -0.00000 -0.00000 -0.00000 1.94488 A16 1.90357 0.00000 0.00000 -0.00000 -0.00000 1.90357 A17 1.85871 0.00000 -0.00000 0.00000 0.00000 1.85871 A18 1.93203 -0.00000 0.00000 -0.00000 -0.00000 1.93203 A19 1.91832 0.00000 -0.00000 0.00000 0.00000 1.91832 A20 1.90455 -0.00000 0.00000 0.00000 0.00000 1.90455 A21 1.91323 -0.00000 -0.00000 0.00000 0.00000 1.91323 A22 1.93146 0.00000 -0.00000 0.00000 0.00000 1.93146 A23 1.86668 0.00000 0.00000 -0.00000 -0.00000 1.86668 A24 1.92012 0.00000 0.00000 -0.00000 -0.00000 1.92012 A25 1.90626 -0.00000 0.00000 -0.00000 -0.00000 1.90626 A26 1.92525 -0.00000 -0.00000 -0.00000 -0.00000 1.92525 A27 1.93770 0.00000 -0.00000 0.00000 0.00000 1.93770 A28 1.92767 0.00000 -0.00000 0.00000 0.00000 1.92767 A29 1.88702 -0.00000 0.00000 -0.00000 -0.00000 1.88702 A30 1.91087 -0.00000 0.00000 0.00000 0.00000 1.91087 A31 1.91011 -0.00000 0.00000 -0.00000 -0.00000 1.91011 A32 1.88964 0.00000 0.00000 -0.00000 -0.00000 1.88964 A33 1.91705 0.00000 0.00000 0.00000 0.00000 1.91705 A34 1.92474 -0.00000 -0.00000 -0.00000 -0.00000 1.92474 A35 1.92856 0.00000 -0.00000 0.00000 0.00000 1.92856 A36 1.90015 -0.00000 -0.00000 0.00000 0.00000 1.90015 A37 1.89871 -0.00000 -0.00000 -0.00000 -0.00000 1.89871 A38 1.89408 0.00000 0.00000 -0.00000 -0.00000 1.89408 A39 1.98777 0.00000 0.00000 0.00000 0.00000 1.98777 A40 2.13580 0.00000 0.00000 -0.00000 0.00000 2.13580 A41 2.15944 -0.00000 -0.00000 0.00000 -0.00000 2.15944 A42 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A43 2.11004 -0.00000 -0.00000 0.00000 0.00000 2.11004 A44 2.24687 -0.00000 0.00000 -0.00000 -0.00000 2.24687 A45 1.99397 0.00000 -0.00000 0.00000 0.00000 1.99397 A46 2.08477 -0.00000 -0.00000 -0.00000 -0.00000 2.08477 A47 2.20435 -0.00000 0.00000 -0.00000 -0.00000 2.20435 A48 2.11087 0.00000 0.00000 0.00000 0.00000 2.11087 A49 2.09072 -0.00000 -0.00000 -0.00000 -0.00000 2.09072 A50 2.08160 -0.00000 -0.00000 0.00000 -0.00000 2.08159 A51 2.10532 -0.00000 0.00000 -0.00000 -0.00000 2.10532 A52 2.09789 0.00000 0.00000 -0.00000 0.00000 2.09789 A53 2.07982 0.00000 -0.00000 0.00000 0.00000 2.07982 A54 2.08665 0.00000 0.00000 0.00000 0.00000 2.08665 A55 2.10323 -0.00000 -0.00000 -0.00000 -0.00000 2.10323 A56 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A57 2.09026 -0.00000 0.00000 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2.09680 0.00000 0.00000 0.00000 0.00000 2.09680 A77 2.12366 -0.00000 -0.00000 -0.00000 -0.00000 2.12366 A78 2.07872 0.00000 0.00000 0.00000 0.00000 2.07872 A79 2.12408 -0.00000 -0.00000 -0.00000 -0.00000 2.12408 A80 2.08038 -0.00000 0.00000 -0.00000 -0.00000 2.08038 A81 2.07886 -0.00000 -0.00000 -0.00000 -0.00000 2.07886 A82 2.05521 0.00000 0.00000 0.00000 0.00000 2.05521 A83 2.14905 -0.00000 -0.00000 -0.00000 -0.00000 2.14905 A84 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A85 3.14239 0.00000 -0.00000 0.00000 0.00000 3.14239 D1 -0.00043 -0.00000 -0.00000 -0.00000 -0.00000 -0.00043 D2 3.12117 -0.00000 0.00000 -0.00000 -0.00000 3.12117 D3 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D4 -3.11191 0.00000 0.00000 0.00000 0.00000 -3.11190 D5 1.22207 0.00000 0.00000 -0.00000 -0.00000 1.22207 D6 -0.89885 -0.00000 0.00000 -0.00000 -0.00000 -0.89885 D7 -2.99644 0.00000 0.00000 -0.00000 -0.00000 -2.99644 D8 0.00661 0.00000 0.00000 0.00000 0.00000 0.00661 D9 3.08373 0.00000 -0.00000 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0.00000 0.00000 0.00006 D118 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D119 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D120 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D121 3.13044 0.00000 -0.00000 0.00000 0.00000 3.13044 D122 0.00140 -0.00000 -0.00000 -0.00000 -0.00000 0.00140 D123 -0.01003 0.00000 -0.00000 0.00000 0.00000 -0.01003 D124 -3.13907 -0.00000 -0.00000 -0.00000 -0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-8.063341D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963080 7.943575 6.660913 2 9 0 -2.017620 10.800396 2.891143 3 9 0 2.343913 9.541023 -0.062682 4 8 0 1.107457 8.410653 4.434434 5 7 0 1.136169 11.165353 5.059638 6 7 0 2.178870 10.894547 5.869989 7 7 0 2.712446 12.542348 4.419287 8 7 0 -0.481844 7.355710 6.489844 9 7 0 3.710821 4.230103 12.044764 10 6 0 3.096955 11.744473 5.450739 11 6 0 1.473370 12.143671 4.199524 12 6 0 -0.086385 10.390967 5.135932 13 6 0 -0.045359 9.171862 4.179309 14 6 0 -1.329336 8.305123 4.363564 15 6 0 -1.300573 7.076338 3.444768 16 6 0 -1.461627 7.858334 5.796291 17 6 0 -2.194866 7.254200 8.033312 18 6 0 -0.875569 7.013285 7.768692 19 6 0 2.937381 4.703043 11.324614 20 6 0 0.107869 6.426486 8.697195 21 6 0 -0.142405 6.376783 10.074656 22 6 0 0.779883 5.809678 10.939792 23 6 0 1.975715 5.289884 10.430407 24 6 0 2.242096 5.342170 9.058075 25 6 0 1.310302 5.908351 8.200773 26 6 0 0.057524 9.665802 2.741241 27 6 0 1.171723 9.358323 1.961512 28 6 0 1.260260 9.850200 0.668262 29 6 0 0.278753 10.647987 0.102641 30 6 0 -0.837664 10.960993 0.871647 31 6 0 -0.925916 10.468065 2.162622 32 1 0 4.074907 11.795109 5.907739 33 1 0 0.791981 12.527166 3.452304 34 1 0 0.984167 7.984356 5.301525 35 1 0 -2.195675 8.924098 4.116282 36 1 0 -2.751524 7.048767 8.935504 37 1 0 -1.056105 6.799198 10.478814 38 1 0 0.585231 5.774272 12.005616 39 1 0 3.171173 4.938507 8.671776 40 1 0 1.505886 5.946633 7.135447 41 1 0 1.964077 8.743452 2.368303 42 1 0 0.391091 11.011762 -0.911538 43 1 0 -1.638638 11.581031 0.486666 44 1 0 -0.933297 11.037685 4.900453 45 1 0 -0.173301 10.049970 6.169146 46 1 0 -0.411250 6.478197 3.653624 47 1 0 -2.187187 6.460193 3.608842 48 1 0 -1.280161 7.382890 2.396560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823535 0.000000 3 F 8.713366 5.416095 0.000000 4 O 4.663115 4.225959 4.799022 0.000000 5 N 5.454152 3.844730 5.507745 2.824903 0.000000 6 N 5.981091 5.147127 6.087352 3.062430 1.348047 7 N 7.641021 5.267177 5.406646 4.432508 2.188793 8 N 2.555657 5.212976 7.462982 2.804193 4.379137 9 N 9.344339 12.640118 13.291522 9.064857 10.174405 10 C 7.255024 5.796697 5.984988 4.013145 2.081592 11 C 6.586451 3.962734 5.069322 3.758257 1.345588 12 C 4.073164 2.989377 5.801236 2.416403 1.449184 13 C 4.022455 2.863792 4.882559 1.404818 2.478910 14 C 2.842120 2.977943 5.883185 2.440107 3.839811 15 C 3.722851 3.832658 5.626647 2.925482 5.026486 16 C 1.734704 4.171899 7.186177 2.959714 4.269377 17 C 1.717227 6.248905 9.559037 5.019427 5.935962 18 C 2.539747 6.279887 8.836569 4.123386 5.350302 19 C 8.189419 11.526195 12.386636 8.035519 9.179093 20 C 3.984812 7.573575 9.562201 4.806998 6.061855 21 C 4.697305 8.642201 10.906870 6.124613 7.050926 22 C 6.072239 9.874920 11.722779 7.013705 7.961558 23 C 6.755949 10.156425 11.327518 6.815040 8.004445 24 C 6.293453 9.271918 10.041362 5.664014 7.149828 25 C 4.977459 7.949801 9.085667 4.526364 6.126429 26 C 5.239651 2.369810 3.620101 2.354710 2.964303 27 C 6.417358 3.621561 2.346225 2.649066 3.586782 28 C 7.575202 4.072908 1.343195 4.034810 4.585762 29 C 7.799632 3.615565 2.348954 4.945386 5.057138 30 C 6.865697 2.344451 3.607177 4.793869 4.634333 31 C 5.545964 1.353885 4.062410 3.678136 3.623687 32 H 8.058215 6.870821 6.612349 4.736130 3.122827 33 H 6.738320 3.345220 4.866279 4.243793 2.134601 34 H 4.174967 4.769774 5.748638 0.974052 3.193800 35 H 2.832929 2.247924 6.200983 3.357905 4.124842 36 H 2.453406 7.151757 10.636831 6.083264 6.861689 37 H 4.418429 8.631734 11.410559 6.619087 7.296358 38 H 6.772166 10.728950 12.764215 8.034054 8.809875 39 H 7.120608 9.731446 9.907485 5.854041 7.480802 40 H 4.917786 7.347668 8.089189 3.677718 5.628563 41 H 6.583554 4.512016 2.586519 2.261294 3.714071 42 H 8.832114 4.506323 2.587884 5.988185 6.019441 43 H 7.287425 2.556273 4.508229 5.759965 5.365110 44 H 4.097896 2.295514 6.132928 3.359040 2.079502 45 H 3.530099 3.835356 6.740258 2.708677 2.046900 46 H 4.207488 4.673671 5.548221 2.578860 5.132330 47 H 3.481030 4.402409 6.595640 3.916704 5.940373 48 H 4.618581 3.530978 4.882553 3.303021 5.218972 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470681 6.433655 0.000000 9 N 9.213552 11.324225 7.629220 0.000000 10 C 1.319479 1.359539 5.757498 10.016174 0.000000 11 C 2.201929 1.320056 5.656236 11.365674 2.088283 12 C 2.433889 3.602149 3.346977 10.005348 3.473433 13 C 3.282261 4.361566 2.971112 10.019744 4.255467 14 C 4.613236 5.856039 2.478043 10.050364 5.709916 15 C 5.706746 6.850641 3.165574 10.352539 6.719647 16 C 4.741017 6.423318 1.301393 8.886040 6.000180 17 C 6.087829 8.068915 2.308038 7.753325 7.405106 18 C 5.291396 7.393437 1.381205 6.860457 6.598332 19 C 8.286314 10.449346 6.488662 1.157800 9.171128 20 C 5.678531 7.904941 2.466499 5.386240 6.910506 21 C 6.593765 8.840111 3.731540 4.830830 7.790132 22 C 7.315461 9.569777 4.876905 3.508051 8.409537 23 C 7.228481 9.448522 5.082840 2.596128 8.228972 24 C 6.402874 8.578004 4.250883 3.509153 7.398185 25 C 5.572174 7.763734 2.869479 4.832730 6.694411 26 C 3.974794 4.258987 4.436155 11.377564 4.571695 27 C 4.318625 4.307262 5.220205 11.593862 4.644883 28 C 5.384466 4.840114 6.568731 12.923449 5.462034 29 C 6.077297 5.305177 7.225923 13.985086 6.143835 30 C 5.838434 5.262102 6.684969 13.814201 6.087952 31 C 4.854498 4.757402 5.348721 12.572520 5.350180 32 H 2.099379 2.151779 6.388355 9.748074 1.080648 33 H 3.230186 2.150226 6.131333 12.295985 3.149486 34 H 3.196824 4.953846 1.989092 8.185374 4.315625 35 H 5.108307 6.105178 3.321273 10.944456 6.143877 36 H 6.963921 8.968312 3.350659 7.705471 8.270305 37 H 6.962630 9.159891 4.068336 5.637024 8.184447 38 H 8.148793 10.386736 5.836380 3.486446 9.215121 39 H 6.656507 8.724247 4.893693 3.488568 7.530056 40 H 5.151325 7.234416 2.520590 5.648859 6.243772 41 H 4.115234 4.381576 4.989535 10.819212 4.448703 42 H 7.014200 6.012411 8.301156 14.995908 6.952492 43 H 6.635118 5.943195 7.431666 14.705186 6.862549 44 H 3.262832 3.973283 4.035705 10.906521 4.128596 45 H 2.517045 4.195413 2.730766 9.136747 3.752603 46 H 5.578991 6.864229 2.969707 9.615437 6.578053 47 H 6.621083 7.852123 3.465591 10.532074 7.696646 48 H 6.030037 6.830253 4.170494 11.310960 6.892791 11 12 13 14 15 11 C 0.000000 12 C 2.526196 0.000000 13 C 3.337453 1.550170 0.000000 14 C 4.755683 2.547984 1.560059 0.000000 15 C 5.826001 3.914212 2.550752 1.534577 0.000000 16 C 5.433966 2.956619 2.519088 1.506595 2.483368 17 C 7.215318 4.762332 4.811564 3.914158 4.678262 18 C 6.676626 4.354650 4.269939 3.670103 4.345219 19 C 10.405439 8.932828 8.939937 8.923905 9.256606 20 C 7.401341 5.332677 5.288844 4.937125 5.476679 21 C 8.389571 6.364574 6.525106 6.143604 6.766546 22 C 9.275322 7.444691 7.595357 7.343217 7.880870 23 C 9.276349 7.635756 7.630906 7.538012 7.919888 24 C 8.393860 6.804071 6.610701 6.600959 6.860544 25 C 7.410520 5.606945 5.353550 5.237975 5.549815 26 C 3.204847 2.506216 1.524008 2.531158 3.007442 27 C 3.585785 3.567370 2.536667 3.624139 3.676922 28 C 4.216069 4.697441 3.806866 4.769542 4.686274 29 C 4.522017 5.053059 4.347782 5.121565 5.140113 30 C 4.220708 4.367318 3.843092 4.414619 4.682497 31 C 3.565558 3.090522 2.553928 3.112107 3.645282 32 H 3.131690 4.459109 5.181263 6.615914 7.564972 33 H 1.081526 2.858229 3.533799 4.812071 5.838696 34 H 4.330546 2.639181 1.931182 2.516935 3.080922 35 H 4.882056 2.764144 2.165460 1.093078 2.160176 36 H 8.138629 5.719267 5.869605 4.950120 5.679279 37 H 8.625028 6.510572 6.806975 6.303868 7.043747 38 H 10.114005 8.304066 8.555253 8.274765 8.862266 39 H 8.648581 7.269333 6.960578 7.081623 7.203364 40 H 6.857403 5.126938 4.641898 4.613491 4.772165 41 H 3.893026 3.818176 2.738815 3.875535 3.820469 42 H 5.345606 6.097971 5.430694 6.173529 6.109557 43 H 4.877138 5.043948 4.688095 5.085034 5.399714 44 H 2.739809 1.091309 2.188556 2.812826 4.236293 45 H 3.312782 1.091497 2.178737 2.764242 4.187537 46 H 5.995614 4.196730 2.768763 2.164383 1.091919 47 H 6.786052 4.711301 3.502286 2.170087 1.092080 48 H 5.787716 4.240022 2.811290 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430408 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737537 6.609162 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715904 3.024820 2.502025 3.721409 1.400894 22 C 5.973020 4.402658 3.774263 2.455102 2.421011 23 C 6.315638 5.195993 4.264347 1.438329 2.790114 24 C 5.539665 4.938890 3.764966 2.455422 2.420930 25 C 4.155426 3.758398 2.487088 3.722705 1.400266 26 C 3.861100 6.236594 5.760363 10.324574 6.780052 27 C 4.887743 7.254517 6.588927 10.604567 7.422728 28 C 6.137824 8.539384 7.938889 11.952564 8.804180 29 C 6.574856 8.973969 8.562235 12.974719 9.576880 30 C 5.853882 8.177515 7.947016 12.754505 9.093678 31 C 4.505689 6.812060 6.585292 11.493591 7.752659 32 H 6.794396 8.027948 7.129950 8.996327 7.234678 33 H 5.689553 7.596779 7.198251 11.304552 8.074354 34 H 2.498516 4.254649 3.238597 7.131596 3.837374 35 H 2.120639 4.258132 4.328278 9.804367 5.703433 36 H 3.489111 1.079825 2.209506 6.601053 2.936010 37 H 4.817908 2.735741 2.724552 4.588809 2.160535 38 H 6.862118 5.069352 4.649797 2.672808 3.405717 39 H 6.185196 5.879154 4.636419 2.673509 3.405666 40 H 3.775457 4.026346 2.685158 4.598349 2.150295 41 H 4.926457 7.183802 6.342024 9.873587 6.990617 42 H 7.640133 10.040756 9.640469 14.000247 10.650480 43 H 6.487058 8.716807 8.629860 13.627464 9.850503 44 H 3.345135 5.071599 4.942259 9.817315 6.063204 45 H 2.569450 3.921500 3.503310 8.052628 4.427158 46 H 2.756645 4.792195 4.175608 8.556202 5.070481 47 H 2.695583 4.495158 4.396659 9.427720 5.582093 48 H 3.437607 5.711936 5.400010 10.231294 6.522219 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428475 1.398923 0.000000 25 C 2.416863 2.791650 2.407601 1.387000 0.000000 26 C 8.039689 9.088880 9.052701 7.960436 6.744953 27 C 8.742975 9.662087 9.429782 8.224135 7.130911 28 C 10.124838 11.048118 10.798510 9.574722 8.501729 29 C 10.856410 11.878729 11.758048 10.592744 9.439703 30 C 10.305034 11.424537 11.465010 10.395850 9.157458 31 C 8.941631 10.082115 10.177883 9.157423 7.889927 32 H 8.031636 8.485524 8.196285 7.411089 6.896011 33 H 9.086024 10.059188 10.122914 9.227767 8.162434 34 H 5.161031 6.046571 5.877821 4.761849 3.580755 35 H 6.797569 8.069315 8.395009 7.546214 6.170063 36 H 2.925189 4.245392 5.260722 5.278612 4.282384 37 H 1.084724 2.136002 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332243 9.136727 8.770678 7.509932 6.517893 42 H 11.935832 12.948624 12.801977 11.617387 10.484463 43 H 11.011469 12.183005 12.309348 11.289488 10.019131 44 H 7.008701 8.169496 8.489992 7.733553 6.498917 45 H 5.361554 6.453503 6.740551 6.028552 4.845781 46 H 6.427458 7.413094 7.282477 6.126900 4.895409 47 H 6.781949 7.935333 8.076702 7.110743 5.798516 48 H 7.826870 8.927799 8.917628 7.806832 6.524849 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540759 5.471664 6.257557 7.030350 7.084583 33 H 3.038493 3.522532 3.890543 3.874914 3.430514 34 H 3.200153 3.616441 5.002472 5.883955 5.639437 35 H 2.741855 4.021312 4.968903 5.020349 4.064577 36 H 7.287559 8.328414 9.606754 10.007819 9.164832 37 H 8.326321 9.168248 10.531908 11.147196 10.472149 38 H 10.062362 10.680516 12.066667 12.865762 12.364949 39 H 8.198376 8.280110 9.582930 10.695528 10.638756 40 H 5.936246 6.206520 7.557952 8.548037 8.358901 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874755 3.381178 2.166665 1.083613 44 H 2.743353 3.986068 4.912561 4.963862 4.030670 45 H 3.457080 4.471203 5.688122 6.112648 5.416164 46 H 3.348584 3.696508 4.803824 5.520211 5.293078 47 H 4.008415 4.732349 5.658979 5.992655 5.437890 48 H 2.668313 3.178575 3.940606 4.284056 3.914586 31 32 33 34 35 31 C 0.000000 32 H 6.387110 0.000000 33 H 2.975625 4.164453 0.000000 34 H 4.435081 4.943885 4.908531 0.000000 35 H 2.795158 7.125462 4.727478 3.521265 0.000000 36 H 7.803613 8.848462 8.522603 5.294952 5.201032 37 H 9.090467 8.495948 9.251858 5.689607 6.804089 38 H 11.009078 9.252698 10.899700 7.070252 8.938481 39 H 9.472658 7.447793 9.512685 5.041705 8.089532 40 H 7.147447 6.504752 7.574867 2.790659 5.628695 41 H 3.371744 5.127945 4.106745 3.184375 4.515705 42 H 3.388299 7.790164 4.636839 6.936791 6.027326 43 H 2.134360 7.878987 3.949441 6.557289 4.532515 44 H 2.796469 5.164341 2.700421 3.627719 2.583751 45 H 4.097984 4.600121 3.801250 2.521757 3.093838 46 H 4.290340 7.312741 6.170763 2.632732 3.062786 47 H 4.443579 8.541666 6.760777 3.904578 2.515631 48 H 3.114245 7.776426 5.645524 3.731992 2.484136 36 37 38 39 40 36 H 0.000000 37 H 2.306195 0.000000 38 H 4.709975 2.464870 0.000000 39 H 6.292940 4.959580 4.301173 0.000000 40 H 4.751889 4.297531 4.959422 2.479880 0.000000 41 H 8.260568 8.870288 10.178165 7.461130 5.545971 42 H 11.070031 12.230297 13.939937 11.681318 9.573519 43 H 9.652088 11.092713 13.090082 11.586778 9.265029 44 H 5.958108 7.006994 8.971777 8.262537 6.071542 45 H 4.827752 5.469926 7.274706 6.601191 4.537707 46 H 5.805230 6.863097 8.440632 6.355018 4.010120 47 H 5.388713 6.970709 8.869194 7.527340 5.132200 48 H 6.710762 8.106400 9.919743 8.072653 5.681720 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529593 0.000000 44 H 4.479962 5.961032 4.502693 0.000000 45 H 4.552119 7.167961 6.064812 1.778414 0.000000 46 H 3.524997 6.483645 6.129846 4.755632 4.375161 47 H 4.897468 6.913618 6.022613 4.918732 4.847411 48 H 3.518097 5.187033 4.626077 4.443795 4.750880 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775862 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361357 0.0722609 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9199833638 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1500. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1106 588. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3448. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3114 1521. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000139 -0.000003368 -0.000001568 2 9 -0.000000955 -0.000001395 -0.000000342 3 9 0.000001403 0.000003411 0.000001069 4 8 0.000000582 0.000001035 0.000000325 5 7 -0.000002206 0.000000906 0.000001081 6 7 -0.000002300 0.000001561 0.000001418 7 7 -0.000003175 0.000002421 0.000002127 8 7 0.000000618 -0.000001146 -0.000000732 9 7 0.000001245 0.000001266 0.000000220 10 6 -0.000002970 0.000002595 0.000002115 11 6 -0.000002884 0.000001454 0.000001569 12 6 -0.000001642 -0.000000410 0.000000288 13 6 -0.000000175 0.000000153 -0.000000055 14 6 0.000000602 -0.000001210 -0.000000708 15 6 0.000002245 -0.000000873 -0.000001031 16 6 0.000000426 -0.000001643 -0.000001020 17 6 0.000000071 -0.000003013 -0.000001389 18 6 0.000000445 -0.000001812 -0.000000899 19 6 0.000000990 0.000000687 -0.000000160 20 6 0.000000585 -0.000001158 -0.000000650 21 6 0.000000026 -0.000001790 -0.000000810 22 6 0.000000317 -0.000001208 -0.000000607 23 6 0.000000942 0.000000092 -0.000000205 24 6 0.000001467 0.000000699 -0.000000032 25 6 0.000001291 0.000000122 -0.000000354 26 6 0.000000048 0.000000512 0.000000193 27 6 0.000000668 0.000001772 0.000000585 28 6 0.000000711 0.000002219 0.000000881 29 6 0.000000285 0.000001508 0.000000547 30 6 -0.000000346 0.000000261 0.000000234 31 6 -0.000000461 -0.000000249 0.000000107 32 1 -0.000003196 0.000003303 0.000002462 33 1 -0.000002858 0.000001012 0.000001351 34 1 0.000000537 0.000000563 0.000000104 35 1 0.000000163 -0.000002039 -0.000000945 36 1 -0.000000070 -0.000003825 -0.000001683 37 1 -0.000000502 -0.000002724 -0.000001079 38 1 -0.000000197 -0.000001641 -0.000000696 39 1 0.000001955 0.000001713 0.000000133 40 1 0.000001672 0.000000607 -0.000000272 41 1 0.000001063 0.000002372 0.000000717 42 1 0.000000347 0.000001893 0.000000730 43 1 -0.000000743 -0.000000364 0.000000056 44 1 -0.000002109 -0.000001007 0.000000212 45 1 -0.000001662 -0.000000680 0.000000240 46 1 0.000002623 -0.000000195 -0.000000885 47 1 0.000002657 -0.000001783 -0.000001659 48 1 0.000002327 -0.000000606 -0.000000982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003825 RMS 0.000001444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000043 Search for a local minimum. Step number 151 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 151 DE= 1.73D-11 DEPred=-8.06D-12 R=-2.14D+00 Trust test=-2.14D+00 RLast= 2.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00204 0.00307 0.00342 0.00554 0.00700 Eigenvalues --- 0.00862 0.01022 0.01317 0.01495 0.01648 Eigenvalues --- 0.01750 0.01832 0.01930 0.02101 0.02112 Eigenvalues --- 0.02153 0.02162 0.02195 0.02200 0.02205 Eigenvalues --- 0.02212 0.02220 0.02227 0.02234 0.02243 Eigenvalues --- 0.02268 0.02276 0.02287 0.02338 0.02474 Eigenvalues --- 0.02491 0.02807 0.03203 0.03739 0.04586 Eigenvalues --- 0.04886 0.05168 0.05396 0.05508 0.05599 Eigenvalues --- 0.05668 0.06044 0.06678 0.06824 0.07035 Eigenvalues --- 0.07976 0.08247 0.08717 0.09532 0.12767 Eigenvalues --- 0.15027 0.15688 0.15949 0.15984 0.15987 Eigenvalues --- 0.16002 0.16005 0.16005 0.16012 0.16014 Eigenvalues --- 0.16048 0.16089 0.16276 0.17225 0.17754 Eigenvalues --- 0.18969 0.20197 0.21973 0.22034 0.22218 Eigenvalues --- 0.22971 0.22995 0.23458 0.23813 0.24209 Eigenvalues --- 0.24499 0.24660 0.24961 0.24975 0.25001 Eigenvalues --- 0.25176 0.25733 0.25913 0.26423 0.28041 Eigenvalues --- 0.29380 0.29564 0.30240 0.31245 0.31700 Eigenvalues --- 0.33340 0.34317 0.34531 0.34644 0.34686 Eigenvalues --- 0.34770 0.35022 0.35045 0.35456 0.35492 Eigenvalues --- 0.35517 0.35549 0.35571 0.35601 0.35704 Eigenvalues --- 0.35759 0.35879 0.36119 0.36500 0.38192 Eigenvalues --- 0.38528 0.39954 0.40565 0.42587 0.42705 Eigenvalues --- 0.43315 0.44137 0.45838 0.46290 0.46714 Eigenvalues --- 0.46977 0.47136 0.47388 0.47807 0.47862 Eigenvalues --- 0.48120 0.49497 0.50525 0.52619 0.52842 Eigenvalues --- 0.53515 0.54115 0.54491 0.56867 0.60117 Eigenvalues --- 0.65158 0.68757 1.31058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-4.27743649D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04242950D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001005 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27812 -0.00000 0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 0.00000 0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 0.00000 0.00000 0.00000 0.00000 2.65472 R6 1.84069 0.00000 0.00000 0.00000 0.00000 1.84069 R7 2.54744 0.00000 0.00000 0.00000 0.00000 2.54744 R8 2.54279 -0.00000 0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 -0.00000 0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 0.00000 0.00000 0.00000 0.00000 2.45928 R14 2.61010 0.00000 0.00000 0.00000 0.00000 2.61010 R15 2.18792 0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 R17 2.04379 0.00000 0.00000 0.00000 0.00000 2.04379 R18 2.92940 -0.00000 0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 0.00000 0.00000 -0.00000 -0.00000 2.06227 R20 2.06263 0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.94808 -0.00000 0.00000 0.00000 0.00000 2.94808 R22 2.87996 -0.00000 0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 -0.00000 0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 -0.00000 0.00000 -0.00000 -0.00000 2.84705 R25 2.06562 -0.00000 0.00000 -0.00000 -0.00000 2.06562 R26 2.06343 0.00000 0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 -0.00000 0.00000 0.00000 0.00000 2.06373 R28 2.06416 -0.00000 0.00000 -0.00000 -0.00000 2.06416 R29 2.58320 0.00000 0.00000 0.00000 0.00000 2.58320 R30 2.04057 0.00000 0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 0.00000 0.00000 0.00000 0.00000 2.78605 R32 2.71805 -0.00000 0.00000 -0.00000 -0.00000 2.71805 R33 2.64731 -0.00000 0.00000 0.00000 0.00000 2.64731 R34 2.64612 0.00000 0.00000 -0.00000 -0.00000 2.64612 R35 2.61895 0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04983 0.00000 0.00000 -0.00000 -0.00000 2.04983 R37 2.64540 -0.00000 0.00000 -0.00000 -0.00000 2.64540 R38 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 R39 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R40 2.62105 0.00000 0.00000 0.00000 0.00000 2.62105 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63477 -0.00000 0.00000 -0.00000 -0.00000 2.63477 R44 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R45 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R46 2.04525 -0.00000 0.00000 -0.00000 -0.00000 2.04525 R47 2.61831 0.00000 0.00000 0.00000 0.00000 2.61831 R48 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61669 0.00000 0.00000 0.00000 0.00000 2.61670 R51 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 A1 1.56220 0.00000 0.00000 0.00000 0.00000 1.56221 A2 1.87019 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-8.949770D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963076 7.943589 6.660914 2 9 0 -2.017616 10.800404 2.891152 3 9 0 2.343904 9.541024 -0.062690 4 8 0 1.107458 8.410646 4.434427 5 7 0 1.136171 11.165346 5.059639 6 7 0 2.178874 10.894539 5.869986 7 7 0 2.712444 12.542346 4.419289 8 7 0 -0.481846 7.355700 6.489839 9 7 0 3.710822 4.230118 12.044771 10 6 0 3.096957 11.744467 5.450738 11 6 0 1.473368 12.143668 4.199529 12 6 0 -0.086382 10.390957 5.135934 13 6 0 -0.045359 9.171856 4.179305 14 6 0 -1.329336 8.305116 4.363559 15 6 0 -1.300568 7.076329 3.444766 16 6 0 -1.461627 7.858330 5.796287 17 6 0 -2.194864 7.254215 8.033314 18 6 0 -0.875570 7.013286 7.768691 19 6 0 2.937380 4.703052 11.324617 20 6 0 0.107867 6.426485 8.697194 21 6 0 -0.142412 6.376776 10.074654 22 6 0 0.779877 5.809674 10.939792 23 6 0 1.975714 5.289888 10.430409 24 6 0 2.242099 5.342180 9.058079 25 6 0 1.310305 5.908358 8.200775 26 6 0 0.057523 9.665801 2.741239 27 6 0 1.171718 9.358320 1.961506 28 6 0 1.260254 9.850202 0.668258 29 6 0 0.278750 10.647998 0.102643 30 6 0 -0.837664 10.961005 0.871654 31 6 0 -0.925916 10.468072 2.162626 32 1 0 4.074910 11.795103 5.907734 33 1 0 0.791976 12.527164 3.452312 34 1 0 0.984165 7.984342 5.301514 35 1 0 -2.195674 8.924090 4.116274 36 1 0 -2.751521 7.048794 8.935509 37 1 0 -1.056115 6.799184 10.478810 38 1 0 0.585222 5.774263 12.005615 39 1 0 3.171180 4.938525 8.671781 40 1 0 1.505893 5.946645 7.135449 41 1 0 1.964070 8.743443 2.368292 42 1 0 0.391087 11.011777 -0.911534 43 1 0 -1.638635 11.581050 0.486678 44 1 0 -0.933297 11.037675 4.900462 45 1 0 -0.173292 10.049955 6.169147 46 1 0 -0.411248 6.478187 3.653630 47 1 0 -2.187184 6.460187 3.608834 48 1 0 -1.280148 7.382879 2.396558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823525 0.000000 3 F 8.713362 5.416095 0.000000 4 O 4.663114 4.225959 4.799022 0.000000 5 N 5.454138 3.844722 5.507749 2.824904 0.000000 6 N 5.981080 5.147120 6.087354 3.062432 1.348047 7 N 7.641005 5.267165 5.406653 4.432511 2.188793 8 N 2.555656 5.212977 7.462985 2.804197 4.379138 9 N 9.344340 12.640111 13.291531 9.064859 10.174394 10 C 7.255012 5.796688 5.984993 4.013148 2.081592 11 C 6.586434 3.962723 5.069329 3.758260 1.345587 12 C 4.073148 2.989373 5.801238 2.416402 1.449184 13 C 4.022449 2.863792 4.882559 1.404818 2.478911 14 C 2.842120 2.977948 5.883183 2.440107 3.839812 15 C 3.722859 3.832673 5.626646 2.925477 5.026486 16 C 1.734704 4.171898 7.186177 2.959715 4.269374 17 C 1.717227 6.248896 9.559037 5.019427 5.935948 18 C 2.539747 6.279882 8.836571 4.123388 5.350296 19 C 8.189419 11.526189 12.386644 8.035521 9.179082 20 C 3.984813 7.573570 9.562206 4.807002 6.061849 21 C 4.697304 8.642197 10.906877 6.124620 7.050925 22 C 6.072239 9.874915 11.722788 7.013711 7.961555 23 C 6.755950 10.156419 11.327526 6.815042 8.004436 24 C 6.293455 9.271913 10.041368 5.664014 7.149815 25 C 4.977461 7.949796 9.085672 4.526364 6.126416 26 C 5.239645 2.369810 3.620101 2.354710 2.964303 27 C 6.417353 3.621561 2.346225 2.649066 3.586786 28 C 7.575197 4.072907 1.343195 4.034810 4.585763 29 C 7.799626 3.615565 2.348954 4.945386 5.057136 30 C 6.865690 2.344451 3.607177 4.793869 4.634328 31 C 5.545956 1.353885 4.062410 3.678136 3.623682 32 H 8.058205 6.870812 6.612353 4.736133 3.122827 33 H 6.738301 3.345206 4.866288 4.243796 2.134601 34 H 4.174966 4.769774 5.748637 0.974052 3.193806 35 H 2.832927 2.247929 6.200978 3.357905 4.124846 36 H 2.453405 7.151744 10.636830 6.083264 6.861670 37 H 4.418427 8.631732 11.410567 6.619096 7.296362 38 H 6.772165 10.728946 12.764224 8.034061 8.809875 39 H 7.120610 9.731439 9.907490 5.854037 7.480784 40 H 4.917789 7.347663 8.089192 3.677713 5.628545 41 H 6.583550 4.512016 2.586519 2.261294 3.714079 42 H 8.832109 4.506323 2.587885 5.988185 6.019438 43 H 7.287418 2.556273 4.508229 5.759966 5.365103 44 H 4.097872 2.295511 6.132935 3.359040 2.079503 45 H 3.530085 3.835356 6.740258 2.708673 2.046900 46 H 4.207492 4.673688 5.548231 2.578858 5.132332 47 H 3.481046 4.402421 6.595635 3.916703 5.940374 48 H 4.618590 3.531000 4.882544 3.303010 5.218970 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470686 6.433658 0.000000 9 N 9.213541 11.324216 7.629220 0.000000 10 C 1.319479 1.359539 5.757503 10.016165 0.000000 11 C 2.201929 1.320056 5.656237 11.365663 2.088283 12 C 2.433889 3.602150 3.346974 10.005335 3.473434 13 C 3.282263 4.361567 2.971113 10.019742 4.255469 14 C 4.613238 5.856040 2.478043 10.050364 5.709917 15 C 5.706745 6.850642 3.165569 10.352538 6.719647 16 C 4.741017 6.423316 1.301393 8.886040 6.000179 17 C 6.087818 8.068901 2.308038 7.753326 7.405095 18 C 5.291392 7.393432 1.381205 6.860457 6.598330 19 C 8.286304 10.449339 6.488662 1.157800 9.171121 20 C 5.678528 7.904938 2.466499 5.386240 6.910504 21 C 6.593768 8.840113 3.731542 4.830829 7.790136 22 C 7.315461 9.569777 4.876906 3.508050 8.409539 23 C 7.228474 9.448517 5.082840 2.596128 8.228967 24 C 6.402860 8.577994 4.250882 3.509154 7.398174 25 C 5.572162 7.763725 2.869478 4.832730 6.694400 26 C 3.974794 4.258986 4.436157 11.377564 4.571695 27 C 4.318628 4.307267 5.220207 11.593867 4.644888 28 C 5.384466 4.840116 6.568734 12.923455 5.462035 29 C 6.077293 5.305172 7.225926 13.985089 6.143830 30 C 5.838428 5.262092 6.684971 13.814200 6.087944 31 C 4.854494 4.757394 5.348722 12.572517 5.350174 32 H 2.099379 2.151779 6.388362 9.748066 1.080648 33 H 3.230186 2.150226 6.131333 12.295975 3.149486 34 H 3.196832 4.953854 1.989095 8.185375 4.315634 35 H 5.108312 6.105180 3.321274 10.944456 6.143881 36 H 6.963906 8.968292 3.350659 7.705473 8.270289 37 H 6.962639 9.159898 4.068339 5.637022 8.184458 38 H 8.148797 10.386739 5.836382 3.486444 9.215127 39 H 6.656488 8.724232 4.893691 3.488569 7.530039 40 H 5.151306 7.234401 2.520586 5.648860 6.243755 41 H 4.115242 4.381589 4.989538 10.819219 4.448714 42 H 7.014195 6.012404 8.301159 14.995912 6.952486 43 H 6.635110 5.943182 7.431668 14.705183 6.862538 44 H 3.262832 3.973284 4.035699 10.906503 4.128596 45 H 2.517043 4.195413 2.730761 9.136728 3.752601 46 H 5.578991 6.864234 2.969697 9.615432 6.578055 47 H 6.621084 7.852124 3.465590 10.532080 7.696647 48 H 6.030032 6.830251 4.170489 11.310955 6.892787 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337454 1.550170 0.000000 14 C 4.755684 2.547985 1.560059 0.000000 15 C 5.826003 3.914212 2.550751 1.534577 0.000000 16 C 5.433963 2.956613 2.519087 1.506595 2.483368 17 C 7.215302 4.762316 4.811559 3.914158 4.678267 18 C 6.676619 4.354640 4.269938 3.670102 4.345219 19 C 10.405431 8.932816 8.939935 8.923904 9.256603 20 C 7.401335 5.332668 5.288843 4.937125 5.476677 21 C 8.389570 6.364570 6.525108 6.143605 6.766544 22 C 9.275320 7.444684 7.595358 7.343218 7.880868 23 C 9.276342 7.635745 7.630905 7.538011 7.919886 24 C 8.393848 6.804057 6.610697 6.600958 6.860542 25 C 7.410509 5.606931 5.353547 5.237974 5.549814 26 C 3.204847 2.506216 1.524008 2.531158 3.007445 27 C 3.585791 3.567373 2.536667 3.624137 3.676920 28 C 4.216073 4.697443 3.806866 4.769540 4.686276 29 C 4.522014 5.053059 4.347782 5.121566 5.140121 30 C 4.220700 4.367317 3.843092 4.414622 4.682509 31 C 3.565551 3.090521 2.553928 3.112110 3.645293 32 H 3.131690 4.459109 5.181264 6.615916 7.564972 33 H 1.081526 2.858230 3.533800 4.812071 5.838699 34 H 4.330552 2.639183 1.931182 2.516931 3.080910 35 H 4.882057 2.764148 2.165460 1.093078 2.160176 36 H 8.138608 5.719248 5.869598 4.950120 5.679285 37 H 8.625032 6.510572 6.806980 6.303870 7.043745 38 H 10.114005 8.304061 8.555255 8.274766 8.862263 39 H 8.648566 7.269315 6.960572 7.081621 7.203362 40 H 6.857389 5.126920 4.641892 4.613489 4.772164 41 H 3.893038 3.818180 2.738815 3.875531 3.820461 42 H 5.345602 6.097971 5.430693 6.173530 6.109566 43 H 4.877126 5.043946 4.688095 5.085038 5.399730 44 H 2.739811 1.091309 2.188556 2.812825 4.236295 45 H 3.312781 1.091497 2.178737 2.764244 4.187535 46 H 5.995620 4.196729 2.768766 2.164384 1.091919 47 H 6.786053 4.711301 3.502286 2.170087 1.092080 48 H 5.787716 4.240022 2.811286 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430408 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737538 6.609163 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715905 3.024818 2.502025 3.721408 1.400894 22 C 5.973021 4.402657 3.774263 2.455102 2.421011 23 C 6.315639 5.195994 4.264347 1.438328 2.790114 24 C 5.539665 4.938892 3.764967 2.455422 2.420930 25 C 4.155425 3.758401 2.487088 3.722705 1.400266 26 C 3.861099 6.236589 5.760362 10.324574 6.780052 27 C 4.887742 7.254515 6.588928 10.604571 7.422731 28 C 6.137823 8.539381 7.938891 11.952569 8.804184 29 C 6.574856 8.973966 8.562235 12.974721 9.576882 30 C 5.853881 8.177509 7.947015 12.754504 9.093678 31 C 4.505688 6.812054 6.585290 11.493589 7.752658 32 H 6.794397 8.027939 7.129950 8.996320 7.234678 33 H 5.689548 7.596762 7.198242 11.304543 8.074347 34 H 2.498516 4.254649 3.238599 7.131598 3.837377 35 H 2.120639 4.258131 4.328278 9.804367 5.703434 36 H 3.489111 1.079825 2.209507 6.601056 2.936011 37 H 4.817910 2.735737 2.724552 4.588809 2.160536 38 H 6.862119 5.069349 4.649797 2.672808 3.405717 39 H 6.185195 5.879157 4.636420 2.673509 3.405666 40 H 3.775457 4.026350 2.685159 4.598348 2.150296 41 H 4.926456 7.183801 6.342027 9.873594 6.990622 42 H 7.640133 10.040752 9.640469 14.000250 10.650482 43 H 6.487058 8.716800 8.629858 13.627461 9.850502 44 H 3.345126 5.071576 4.942244 9.817299 6.063189 45 H 2.569445 3.921483 3.503297 8.052610 4.427144 46 H 2.756642 4.792195 4.175602 8.556195 5.070473 47 H 2.695587 4.495171 4.396664 9.427725 5.582097 48 H 3.437607 5.711941 5.400009 10.231288 6.522215 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428474 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039691 9.088882 9.052701 7.960435 6.744951 27 C 8.742981 9.662093 9.429786 8.224137 7.130913 28 C 10.124843 11.048123 10.798515 9.574726 8.501732 29 C 10.856413 11.878732 11.758051 10.592745 9.439704 30 C 10.305035 11.424537 11.465010 10.395849 9.157457 31 C 8.941631 10.082114 10.177881 9.157420 7.889924 32 H 8.031643 8.485529 8.196281 7.411078 6.896002 33 H 9.086021 10.059184 10.122907 9.227756 8.162424 34 H 5.161038 6.046577 5.877824 4.761848 3.580752 35 H 6.797572 8.069317 8.395010 7.546213 6.170062 36 H 2.925185 4.245390 5.260724 5.278617 4.282389 37 H 1.084724 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875633 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332250 9.136735 8.770685 7.509936 6.517896 42 H 11.935836 12.948627 12.801981 11.617390 10.484465 43 H 11.011468 12.183003 12.309347 11.289486 10.019130 44 H 7.008690 8.169483 8.489976 7.733536 6.498900 45 H 5.361546 6.453492 6.740535 6.028531 4.845760 46 H 6.427450 7.413086 7.282470 6.126894 4.895404 47 H 6.781952 7.935336 8.076707 7.110749 5.798522 48 H 7.826867 8.927795 8.917623 7.806826 6.524844 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540759 5.471668 6.257558 7.030345 7.084574 33 H 3.038494 3.522539 3.890548 3.874912 3.430506 34 H 3.200153 3.616441 5.002471 5.883955 5.639437 35 H 2.741852 4.021308 4.968898 5.020346 4.064576 36 H 7.287553 8.328411 9.606751 10.007813 9.164824 37 H 8.326325 9.168255 10.531914 11.147200 10.472150 38 H 10.062365 10.680522 12.066673 12.865766 12.364949 39 H 8.198374 8.280110 9.582932 10.695529 10.638754 40 H 5.936243 6.206520 7.557953 8.548038 8.358899 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874755 3.381178 2.166664 1.083613 44 H 2.743356 3.986074 4.912566 4.963867 4.030672 45 H 3.457080 4.471203 5.688122 6.112648 5.416164 46 H 3.348595 3.696516 4.803837 5.520229 5.293098 47 H 4.008415 4.732345 5.658977 5.992659 5.437897 48 H 2.668314 3.178566 3.940602 4.284064 3.914602 31 32 33 34 35 31 C 0.000000 32 H 6.387104 0.000000 33 H 2.975618 4.164453 0.000000 34 H 4.435080 4.943895 4.908536 0.000000 35 H 2.795158 7.125466 4.727478 3.521264 0.000000 36 H 7.803604 8.848448 8.522580 5.294953 5.201031 37 H 9.090468 8.495961 9.251858 5.689617 6.804093 38 H 11.009078 9.252707 10.899698 7.070259 8.938483 39 H 9.472654 7.447774 9.512672 5.041700 8.089530 40 H 7.147444 6.504736 7.574854 2.790650 5.628694 41 H 3.371744 5.127955 4.106757 3.184374 4.515700 42 H 3.388299 7.790158 4.636837 6.936791 6.027323 43 H 2.134360 7.878976 3.949428 6.557289 4.532516 44 H 2.796470 5.164342 2.700423 3.627719 2.583755 45 H 4.097984 4.600120 3.801250 2.521756 3.093846 46 H 4.290356 7.312742 6.170771 2.632718 3.062786 47 H 4.443586 8.541668 6.760777 3.904571 2.515628 48 H 3.114260 7.776420 5.645527 3.731975 2.484138 36 37 38 39 40 36 H 0.000000 37 H 2.306184 0.000000 38 H 4.709971 2.464869 0.000000 39 H 6.292946 4.959580 4.301173 0.000000 40 H 4.751896 4.297531 4.959421 2.479880 0.000000 41 H 8.260567 8.870297 10.178175 7.461132 5.545971 42 H 11.070026 12.230301 13.939941 11.681320 9.573520 43 H 9.652078 11.092713 13.090081 11.586776 9.265027 44 H 5.958080 7.006986 8.971766 8.262518 6.071523 45 H 4.827731 5.469925 7.274698 6.601166 4.537681 46 H 5.805232 6.863089 8.440623 6.355013 4.010116 47 H 5.388729 6.970711 8.869197 7.527347 5.132208 48 H 6.710770 8.106398 9.919739 8.072646 5.681715 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479969 5.961037 4.502694 0.000000 45 H 4.552119 7.167961 6.064811 1.778415 0.000000 46 H 3.524998 6.483664 6.129867 4.755634 4.375154 47 H 4.897460 6.913623 6.022624 4.918733 4.847411 48 H 3.518079 5.187041 4.626099 4.443801 4.750878 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775862 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361361 0.0722609 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9204260811 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1492. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2365 53. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 627. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 3117 1498. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 A.U. after 3 cycles NFock= 3 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 -0.000000017 -0.000003381 -0.000001505 2 9 -0.000001098 -0.000001470 -0.000000297 3 9 0.000001306 0.000003456 0.000001173 4 8 0.000000484 0.000000940 0.000000377 5 7 -0.000002337 0.000000857 0.000001124 6 7 -0.000002423 0.000001644 0.000001469 7 7 -0.000003336 0.000002558 0.000002183 8 7 0.000000743 -0.000001051 -0.000000561 9 7 0.000001223 0.000001115 0.000000090 10 6 -0.000002884 0.000002437 0.000002016 11 6 -0.000002818 0.000001261 0.000001407 12 6 -0.000001396 -0.000000214 0.000000393 13 6 -0.000000023 0.000000071 0.000000113 14 6 0.000000725 -0.000001195 -0.000000813 15 6 0.000002167 -0.000000945 -0.000001084 16 6 0.000000378 -0.000001810 -0.000000840 17 6 0.000000111 -0.000003073 -0.000001379 18 6 0.000000455 -0.000001727 -0.000001109 19 6 0.000001147 0.000000776 0.000000162 20 6 0.000000565 -0.000001105 -0.000000676 21 6 0.000000056 -0.000001736 -0.000000873 22 6 0.000000161 -0.000001112 -0.000000575 23 6 0.000000926 0.000000033 -0.000000272 24 6 0.000001373 0.000000743 -0.000000260 25 6 0.000001277 0.000000114 -0.000000351 26 6 0.000000095 0.000000558 0.000000207 27 6 0.000000724 0.000001790 0.000000578 28 6 0.000000803 0.000002231 0.000000675 29 6 0.000000223 0.000001467 0.000000609 30 6 -0.000000326 0.000000201 0.000000192 31 6 -0.000000400 -0.000000187 -0.000000001 32 1 -0.000003181 0.000003318 0.000002512 33 1 -0.000002825 0.000001005 0.000001318 34 1 0.000000595 0.000000708 0.000000078 35 1 0.000000145 -0.000001939 -0.000000961 36 1 -0.000000077 -0.000003881 -0.000001726 37 1 -0.000000471 -0.000002712 -0.000001071 38 1 -0.000000169 -0.000001657 -0.000000666 39 1 0.000001976 0.000001648 0.000000151 40 1 0.000001651 0.000000580 -0.000000240 41 1 0.000001084 0.000002416 0.000000763 42 1 0.000000358 0.000001867 0.000000744 43 1 -0.000000769 -0.000000408 0.000000071 44 1 -0.000002081 -0.000000987 0.000000171 45 1 -0.000001734 -0.000000674 0.000000224 46 1 0.000002623 -0.000000155 -0.000000905 47 1 0.000002657 -0.000001776 -0.000001623 48 1 0.000002334 -0.000000596 -0.000001013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003881 RMS 0.000001444 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 0.000000068 Search for a local minimum. Step number 152 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 152 DE= -3.18D-11 DEPred=-8.95D-12 R= 3.56D+00 Trust test= 3.56D+00 RLast= 6.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00204 0.00307 0.00342 0.00554 0.00700 Eigenvalues --- 0.00862 0.01022 0.01317 0.01495 0.01648 Eigenvalues --- 0.01750 0.01832 0.01930 0.02101 0.02112 Eigenvalues --- 0.02153 0.02162 0.02195 0.02200 0.02205 Eigenvalues --- 0.02212 0.02220 0.02227 0.02234 0.02243 Eigenvalues --- 0.02268 0.02276 0.02287 0.02338 0.02474 Eigenvalues --- 0.02491 0.02807 0.03203 0.03739 0.04586 Eigenvalues --- 0.04886 0.05168 0.05396 0.05508 0.05599 Eigenvalues --- 0.05668 0.06044 0.06678 0.06824 0.07035 Eigenvalues --- 0.07976 0.08247 0.08717 0.09532 0.12767 Eigenvalues --- 0.15027 0.15688 0.15949 0.15984 0.15987 Eigenvalues --- 0.16002 0.16005 0.16005 0.16012 0.16014 Eigenvalues --- 0.16048 0.16089 0.16276 0.17225 0.17754 Eigenvalues --- 0.18969 0.20197 0.21973 0.22034 0.22218 Eigenvalues --- 0.22971 0.22995 0.23458 0.23813 0.24209 Eigenvalues --- 0.24499 0.24660 0.24961 0.24975 0.25001 Eigenvalues --- 0.25176 0.25733 0.25913 0.26423 0.28041 Eigenvalues --- 0.29380 0.29564 0.30240 0.31245 0.31700 Eigenvalues --- 0.33340 0.34317 0.34531 0.34644 0.34686 Eigenvalues --- 0.34770 0.35022 0.35045 0.35456 0.35492 Eigenvalues --- 0.35517 0.35549 0.35571 0.35601 0.35704 Eigenvalues --- 0.35759 0.35879 0.36119 0.36500 0.38192 Eigenvalues --- 0.38528 0.39954 0.40565 0.42587 0.42705 Eigenvalues --- 0.43315 0.44137 0.45838 0.46290 0.46714 Eigenvalues --- 0.46977 0.47136 0.47388 0.47807 0.47862 Eigenvalues --- 0.48120 0.49497 0.50525 0.52619 0.52842 Eigenvalues --- 0.53515 0.54115 0.54491 0.56867 0.60117 Eigenvalues --- 0.65158 0.68757 1.31058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-1.00308957D-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= 2.04242958D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002526 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 0.00000 0.00000 0.00000 0.00000 3.24509 R3 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R4 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 0.00000 0.00000 0.00000 0.00000 2.65472 R6 1.84069 -0.00000 0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 -0.00000 0.00000 0.00000 0.00000 2.54744 R8 2.54279 -0.00000 0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 -0.00000 0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 -0.00000 0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R12 2.49454 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 -0.00000 0.00000 0.00000 0.00000 2.45928 R14 2.61010 -0.00000 0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 -0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R17 2.04379 0.00000 0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 -0.00000 0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.94808 0.00000 0.00000 0.00000 0.00000 2.94808 R22 2.87996 0.00000 0.00000 0.00000 0.00000 2.87996 R23 2.89993 -0.00000 0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 0.00000 0.00000 0.00000 0.00000 2.84705 R25 2.06562 0.00000 0.00000 -0.00000 -0.00000 2.06562 R26 2.06343 -0.00000 0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 0.00000 0.00000 -0.00000 -0.00000 2.06373 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58320 -0.00000 0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 -0.00000 0.00000 -0.00000 -0.00000 2.78605 R32 2.71805 0.00000 0.00000 0.00000 0.00000 2.71805 R33 2.64731 -0.00000 0.00000 -0.00000 -0.00000 2.64731 R34 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R35 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04983 -0.00000 0.00000 0.00000 0.00000 2.04983 R37 2.64540 0.00000 0.00000 0.00000 0.00000 2.64540 R38 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R39 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R40 2.62105 -0.00000 0.00000 -0.00000 -0.00000 2.62105 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63477 0.00000 0.00000 0.00000 0.00000 2.63477 R44 2.63587 -0.00000 0.00000 0.00000 0.00000 2.63587 R45 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R46 2.04525 -0.00000 0.00000 -0.00000 -0.00000 2.04525 R47 2.61831 -0.00000 0.00000 -0.00000 -0.00000 2.61831 R48 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61670 -0.00000 0.00000 -0.00000 -0.00000 2.61669 R51 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 A1 1.56221 -0.00000 0.00000 -0.00000 -0.00000 1.56220 A2 1.87019 0.00000 0.00000 0.00000 0.00000 1.87019 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11010 -0.00000 0.00000 -0.00000 -0.00000 2.11010 A5 2.25696 -0.00000 0.00000 -0.00000 -0.00000 2.25696 A6 1.79034 0.00000 0.00000 -0.00000 -0.00000 1.79034 A7 1.78701 0.00000 0.00000 0.00000 0.00000 1.78701 A8 1.95474 -0.00000 0.00000 -0.00000 -0.00000 1.95473 A9 2.00678 -0.00000 0.00000 -0.00000 -0.00000 2.00678 A10 2.12408 0.00000 0.00000 -0.00000 -0.00000 2.12408 A11 2.15231 0.00000 0.00000 0.00000 0.00000 2.15231 A12 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A13 2.14307 0.00000 0.00000 0.00000 0.00000 2.14307 A14 2.21343 -0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94488 -0.00000 0.00000 -0.00000 -0.00000 1.94488 A16 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A17 1.85871 0.00000 0.00000 0.00000 0.00000 1.85871 A18 1.93203 -0.00000 0.00000 -0.00000 -0.00000 1.93203 A19 1.91832 0.00000 0.00000 0.00000 0.00000 1.91832 A20 1.90455 -0.00000 0.00000 -0.00000 -0.00000 1.90455 A21 1.91323 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0.00000 -0.00000 -0.00000 -3.11014 D102 0.02546 -0.00000 0.00000 -0.00000 -0.00000 0.02546 D103 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D104 3.13583 -0.00000 0.00000 -0.00000 -0.00000 3.13583 D105 -0.02050 -0.00000 0.00000 0.00000 0.00000 -0.02050 D106 3.10838 0.00000 0.00000 0.00000 0.00000 3.10838 D107 -3.13041 -0.00000 0.00000 0.00000 0.00000 -3.13041 D108 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D109 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D110 0.00121 -0.00000 0.00000 0.00000 0.00000 0.00121 D111 0.00507 -0.00000 0.00000 -0.00000 -0.00000 0.00507 D112 -3.13437 -0.00000 0.00000 -0.00000 -0.00000 -3.13437 D113 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D114 -0.00006 0.00000 0.00000 -0.00000 -0.00000 -0.00006 D115 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D116 3.13938 0.00000 0.00000 0.00000 0.00000 3.13938 D117 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 3.14050 0.00000 0.00000 -0.00000 -0.00000 3.14050 D119 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D120 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D121 3.13044 0.00000 0.00000 0.00000 0.00000 3.13044 D122 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D123 -0.01003 0.00000 0.00000 0.00000 0.00000 -0.01003 D124 -3.13907 -0.00000 0.00000 -0.00000 -0.00000 -3.13907 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 0.000025 0.000004 NO Predicted change in Energy=-1.736836D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963067 7.943609 6.660925 2 9 0 -2.017628 10.800383 2.891134 3 9 0 2.343921 9.541028 -0.062677 4 8 0 1.107464 8.410671 4.434443 5 7 0 1.136157 11.165371 5.059634 6 7 0 2.178857 10.894574 5.869989 7 7 0 2.712433 12.542364 4.419275 8 7 0 -0.481840 7.355708 6.489847 9 7 0 3.710807 4.230052 12.044751 10 6 0 3.096942 11.744497 5.450734 11 6 0 1.473358 12.143681 4.199512 12 6 0 -0.086393 10.390979 5.135928 13 6 0 -0.045357 9.171870 4.179311 14 6 0 -1.329329 8.305122 4.363566 15 6 0 -1.300550 7.076330 3.444779 16 6 0 -1.461621 7.858342 5.796296 17 6 0 -2.194856 7.254231 8.033324 18 6 0 -0.875564 7.013295 7.768698 19 6 0 2.937369 4.703004 11.324605 20 6 0 0.107870 6.426485 8.697198 21 6 0 -0.142399 6.376788 10.074660 22 6 0 0.779886 5.809671 10.939793 23 6 0 1.975708 5.289858 10.430403 24 6 0 2.242083 5.342138 9.058070 25 6 0 1.310294 5.908331 8.200771 26 6 0 0.057526 9.665804 2.741241 27 6 0 1.171729 9.358330 1.961516 28 6 0 1.260264 9.850200 0.668264 29 6 0 0.278752 10.647976 0.102636 30 6 0 -0.837669 10.960978 0.871639 31 6 0 -0.925920 10.468057 2.162616 32 1 0 4.074892 11.795139 5.907735 33 1 0 0.791970 12.527169 3.452287 34 1 0 0.984171 7.984370 5.301532 35 1 0 -2.195672 8.924087 4.116276 36 1 0 -2.751513 7.048809 8.935520 37 1 0 -1.056090 6.799216 10.478821 38 1 0 0.585239 5.774270 12.005618 39 1 0 3.171152 4.938461 8.671767 40 1 0 1.505872 5.946608 7.135444 41 1 0 1.964086 8.743467 2.368312 42 1 0 0.391088 11.011747 -0.911544 43 1 0 -1.638647 11.581008 0.486653 44 1 0 -0.933309 11.037691 4.900445 45 1 0 -0.173309 10.049986 6.169144 46 1 0 -0.411226 6.478196 3.653648 47 1 0 -2.187162 6.460183 3.608849 48 1 0 -1.280130 7.382875 2.396570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823520 0.000000 3 F 8.713363 5.416095 0.000000 4 O 4.663110 4.225958 4.799023 0.000000 5 N 5.454129 3.844732 5.507745 2.824901 0.000000 6 N 5.981067 5.147128 6.087353 3.062426 1.348047 7 N 7.640998 5.267179 5.406635 4.432499 2.188793 8 N 2.555657 5.212980 7.462983 2.804197 4.379150 9 N 9.344340 12.640131 13.291526 9.064864 10.174446 10 C 7.255000 5.796699 5.984983 4.013138 2.081592 11 C 6.586429 3.962737 5.069313 3.758250 1.345587 12 C 4.073142 2.989378 5.801236 2.416402 1.449184 13 C 4.022446 2.863791 4.882559 1.404818 2.478909 14 C 2.842121 2.977942 5.883184 2.440107 3.839812 15 C 3.722866 3.832661 5.626646 2.925479 5.026485 16 C 1.734704 4.171896 7.186177 2.959714 4.269375 17 C 1.717227 6.248898 9.559036 5.019423 5.935950 18 C 2.539747 6.279887 8.836569 4.123386 5.350307 19 C 8.189419 11.526208 12.386640 8.035526 9.179130 20 C 3.984812 7.573579 9.562202 4.807001 6.061872 21 C 4.697306 8.642206 10.906869 6.124613 7.050938 22 C 6.072240 9.874927 11.722780 7.013707 7.961578 23 C 6.755949 10.156435 11.327521 6.815046 8.004477 24 C 6.293452 9.271929 10.041368 5.664025 7.149868 25 C 4.977458 7.949810 9.085672 4.526375 6.126462 26 C 5.239644 2.369810 3.620100 2.354711 2.964303 27 C 6.417353 3.621561 2.346225 2.649067 3.586781 28 C 7.575197 4.072907 1.343195 4.034811 4.585762 29 C 7.799625 3.615565 2.348954 4.945387 5.057140 30 C 6.865688 2.344451 3.607177 4.793869 4.634336 31 C 5.545953 1.353885 4.062410 3.678136 3.623689 32 H 8.058192 6.870823 6.612344 4.736122 3.122827 33 H 6.738300 3.345224 4.866267 4.243787 2.134601 34 H 4.174962 4.769774 5.748638 0.974052 3.193804 35 H 2.832927 2.247923 6.200981 3.357905 4.124846 36 H 2.453406 7.151747 10.636829 6.083260 6.861673 37 H 4.418430 8.631737 11.410556 6.619083 7.296359 38 H 6.772167 10.728958 12.764214 8.034053 8.809891 39 H 7.120607 9.731458 9.907494 5.854055 7.480851 40 H 4.917784 7.347676 8.089197 3.677735 5.628602 41 H 6.583552 4.512016 2.586519 2.261295 3.714068 42 H 8.832108 4.506323 2.587884 5.988186 6.019443 43 H 7.287414 2.556273 4.508229 5.759966 5.365113 44 H 4.097872 2.295515 6.132928 3.359039 2.079503 45 H 3.530074 3.835356 6.740258 2.708675 2.046900 46 H 4.207499 4.673677 5.548229 2.578860 5.132329 47 H 3.481056 4.402408 6.595637 3.916703 5.940372 48 H 4.618596 3.530985 4.882547 3.303012 5.218968 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470694 6.433665 0.000000 9 N 9.213599 11.324274 7.629219 0.000000 10 C 1.319479 1.359539 5.757509 10.016226 0.000000 11 C 2.201929 1.320056 5.656247 11.365716 2.088284 12 C 2.433888 3.602149 3.346990 10.005378 3.473433 13 C 3.282260 4.361561 2.971118 10.019755 4.255464 14 C 4.613235 5.856036 2.478042 10.050362 5.709913 15 C 5.706742 6.850634 3.165560 10.352512 6.719641 16 C 4.741014 6.423315 1.301393 8.886039 6.000176 17 C 6.087814 8.068902 2.308038 7.753326 7.405092 18 C 5.291399 7.393440 1.381204 6.860457 6.598335 19 C 8.286358 10.449390 6.488661 1.157800 9.171175 20 C 5.678549 7.904958 2.466499 5.386240 6.910524 21 C 6.593776 8.840123 3.731540 4.830831 7.790143 22 C 7.315481 9.569798 4.876905 3.508052 8.409558 23 C 7.228519 9.448559 5.082840 2.596128 8.229011 24 C 6.402922 8.578048 4.250881 3.509153 7.398234 25 C 5.572214 7.763768 2.869478 4.832729 6.694449 26 C 3.974794 4.258981 4.436159 11.377573 4.571692 27 C 4.318624 4.307252 5.220207 11.593868 4.644877 28 C 5.384467 4.840106 6.568733 12.923455 5.462030 29 C 6.077300 5.305174 7.225925 13.985094 6.143835 30 C 5.838437 5.262102 6.684971 13.814211 6.087954 31 C 4.854500 4.757401 5.348724 12.572531 5.350181 32 H 2.099379 2.151779 6.388365 9.748132 1.080648 33 H 3.230187 2.150226 6.131343 12.296024 3.149486 34 H 3.196828 4.953844 1.989095 8.185380 4.315625 35 H 5.108310 6.105180 3.321275 10.944459 6.143879 36 H 6.963902 8.968295 3.350659 7.705471 8.270286 37 H 6.962627 9.159891 4.068337 5.637025 8.184445 38 H 8.148808 10.386754 5.836380 3.486447 9.215138 39 H 6.656568 8.724303 4.893691 3.488567 7.530119 40 H 5.151374 7.234456 2.520587 5.648859 6.243818 41 H 4.115232 4.381562 4.989538 10.819216 4.448693 42 H 7.014203 6.012409 8.301157 14.995916 6.952493 43 H 6.635121 5.943199 7.431668 14.705198 6.862553 44 H 3.262832 3.973285 4.035718 10.906552 4.128597 45 H 2.517044 4.195414 2.730782 9.136780 3.752603 46 H 5.578987 6.864223 2.969686 9.615400 6.578046 47 H 6.621080 7.852117 3.465578 10.532045 7.696640 48 H 6.030030 6.830242 4.170482 11.310930 6.892780 11 12 13 14 15 11 C 0.000000 12 C 2.526196 0.000000 13 C 3.337449 1.550170 0.000000 14 C 4.755682 2.547985 1.560059 0.000000 15 C 5.825996 3.914212 2.550751 1.534577 0.000000 16 C 5.433963 2.956617 2.519087 1.506595 2.483367 17 C 7.215306 4.762321 4.811559 3.914158 4.678266 18 C 6.676630 4.354654 4.269941 3.670101 4.345211 19 C 10.405478 8.932856 8.939948 8.923902 9.256581 20 C 7.401357 5.332691 5.288850 4.937123 5.476664 21 C 8.389583 6.364585 6.525109 6.143604 6.766534 22 C 9.275342 7.444707 7.595362 7.343216 7.880854 23 C 9.276381 7.635781 7.630916 7.538010 7.919866 24 C 8.393898 6.804101 6.610713 6.600956 6.860517 25 C 7.410550 5.606971 5.353561 5.237972 5.549791 26 C 3.204842 2.506216 1.524008 2.531158 3.007443 27 C 3.585776 3.567370 2.536667 3.624139 3.676922 28 C 4.216062 4.697441 3.806866 4.769541 4.686274 29 C 4.522014 5.053059 4.347782 5.121564 5.140114 30 C 4.220708 4.367319 3.843092 4.414618 4.682499 31 C 3.565557 3.090523 2.553928 3.112106 3.645284 32 H 3.131690 4.459108 5.181259 6.615911 7.564964 33 H 1.081526 2.858230 3.533795 4.812070 5.838693 34 H 4.330546 2.639185 1.931183 2.516932 3.080912 35 H 4.882058 2.764148 2.165461 1.093078 2.160175 36 H 8.138614 5.719253 5.869599 4.950120 5.679285 37 H 8.625030 6.510574 6.806975 6.303869 7.043742 38 H 10.114023 8.304079 8.555257 8.274765 8.862252 39 H 8.648628 7.269368 6.960593 7.081619 7.203333 40 H 6.857439 5.126968 4.641913 4.613487 4.772136 41 H 3.893015 3.818175 2.738816 3.875535 3.820468 42 H 5.345604 6.097972 5.430694 6.173527 6.109558 43 H 4.877141 5.043949 4.688095 5.085033 5.399717 44 H 2.739812 1.091309 2.188556 2.812828 4.236296 45 H 3.312783 1.091497 2.178737 2.764243 4.187536 46 H 5.995611 4.196730 2.768766 2.164384 1.091919 47 H 6.786048 4.711301 3.502286 2.170087 1.092080 48 H 5.787709 4.240021 2.811286 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737537 6.609162 5.702664 0.000000 20 C 3.595657 2.535437 1.474314 4.228442 0.000000 21 C 4.715904 3.024821 2.502025 3.721409 1.400894 22 C 5.973020 4.402659 3.774263 2.455102 2.421011 23 C 6.315638 5.195993 4.264347 1.438329 2.790114 24 C 5.539664 4.938890 3.764966 2.455422 2.420930 25 C 4.155424 3.758398 2.487088 3.722705 1.400266 26 C 3.861099 6.236590 5.760363 10.324584 6.780055 27 C 4.887743 7.254514 6.588927 10.604574 7.422730 28 C 6.137823 8.539381 7.938889 11.952570 8.804183 29 C 6.574855 8.973965 8.562234 12.974727 9.576883 30 C 5.853880 8.177509 7.947016 12.754515 9.093682 31 C 4.505687 6.812054 6.585292 11.493602 7.752663 32 H 6.794392 8.027933 7.129953 8.996379 7.234696 33 H 5.689551 7.596769 7.198255 11.304587 8.074369 34 H 2.498514 4.254645 3.238597 7.131603 3.837377 35 H 2.120639 4.258132 4.328279 9.804370 5.703435 36 H 3.489110 1.079825 2.209506 6.601054 2.936010 37 H 4.817909 2.735742 2.724553 4.588810 2.160535 38 H 6.862119 5.069352 4.649797 2.672808 3.405716 39 H 6.185194 5.879153 4.636419 2.673509 3.405666 40 H 3.775455 4.026345 2.685158 4.598349 2.150295 41 H 4.926458 7.183801 6.342025 9.873592 6.990619 42 H 7.640131 10.040752 9.640468 14.000255 10.650482 43 H 6.487055 8.716800 8.629860 13.627475 9.850507 44 H 3.345134 5.071588 4.942264 9.817344 6.063218 45 H 2.569448 3.921487 3.503316 8.052659 4.427175 46 H 2.756641 4.792195 4.175593 8.556166 5.070457 47 H 2.695585 4.495170 4.396654 9.427693 5.582079 48 H 3.437607 5.711941 5.400002 10.231267 6.522204 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428475 1.398923 0.000000 25 C 2.416863 2.791650 2.407601 1.387000 0.000000 26 C 8.039691 9.088884 9.052708 7.960446 6.744961 27 C 8.742976 9.662089 9.429787 8.224143 7.130918 28 C 10.124838 11.048120 10.798516 9.574729 8.501735 29 C 10.856412 11.878733 11.758055 10.592751 9.439709 30 C 10.305037 11.424542 11.465019 10.395859 9.157465 31 C 8.941634 10.082121 10.177892 9.157432 7.889934 32 H 8.031646 8.485546 8.196327 7.411142 6.896052 33 H 9.086036 10.059208 10.122944 9.227800 8.162461 34 H 5.161030 6.046572 5.877827 4.761860 3.580765 35 H 6.797573 8.069319 8.395012 7.546214 6.170063 36 H 2.925189 4.245392 5.260722 5.278612 4.282384 37 H 1.084724 2.136002 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332242 9.136727 8.770682 7.509939 6.517900 42 H 11.935834 12.948627 12.801983 11.617394 10.484468 43 H 11.011473 12.183011 12.309357 11.289497 10.019138 44 H 7.008713 8.169513 8.490017 7.733581 6.498941 45 H 5.361566 6.453521 6.740579 6.028585 4.845811 46 H 6.427437 7.413068 7.282445 6.126863 4.895375 47 H 6.781941 7.935318 8.076678 7.110713 5.798489 48 H 7.826858 8.927782 8.917604 7.806803 6.524823 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540756 5.471658 6.257554 7.030351 7.084585 33 H 3.038487 3.522521 3.890533 3.874908 3.430513 34 H 3.200153 3.616442 5.002472 5.883955 5.639437 35 H 2.741854 4.021311 4.968900 5.020346 4.064574 36 H 7.287554 8.328411 9.606751 10.007814 9.164826 37 H 8.326321 9.168246 10.531906 11.147196 10.472150 38 H 10.062365 10.680517 12.066668 12.865765 12.364954 39 H 8.198389 8.280121 9.582940 10.695538 10.638767 40 H 5.936257 6.206531 7.557961 8.548045 8.358908 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166665 1.083613 44 H 2.743353 3.986068 4.912561 4.963863 4.030671 45 H 3.457080 4.471202 5.688122 6.112648 5.416165 46 H 3.348591 3.696516 4.803833 5.520220 5.293086 47 H 4.008413 4.732347 5.658976 5.992652 5.437886 48 H 2.668311 3.178569 3.940601 4.284055 3.914589 31 32 33 34 35 31 C 0.000000 32 H 6.387111 0.000000 33 H 2.975624 4.164453 0.000000 34 H 4.435081 4.943885 4.908530 0.000000 35 H 2.795156 7.125463 4.727481 3.521264 0.000000 36 H 7.803606 8.848442 8.522590 5.294948 5.201032 37 H 9.090468 8.495943 9.251862 5.689603 6.804095 38 H 11.009083 9.252714 10.899718 7.070251 8.938486 39 H 9.472670 7.447863 9.512727 5.041719 8.089531 40 H 7.147456 6.504802 7.574898 2.790677 5.628693 41 H 3.371744 5.127935 4.106733 3.184375 4.515705 42 H 3.388299 7.790166 4.636834 6.936791 6.027323 43 H 2.134360 7.878992 3.949443 6.557289 4.532512 44 H 2.796470 5.164343 2.700425 3.627722 2.583757 45 H 4.097984 4.600121 3.801252 2.521761 3.093843 46 H 4.290347 7.312732 6.170762 2.632720 3.062786 47 H 4.443577 8.541660 6.760774 3.904571 2.515627 48 H 3.114248 7.776414 5.645519 3.731978 2.484138 36 37 38 39 40 36 H 0.000000 37 H 2.306195 0.000000 38 H 4.709975 2.464870 0.000000 39 H 6.292940 4.959580 4.301173 0.000000 40 H 4.751889 4.297530 4.959422 2.479880 0.000000 41 H 8.260567 8.870285 10.178164 7.461141 5.545983 42 H 11.070026 12.230297 13.939940 11.681327 9.573525 43 H 9.652080 11.092715 13.090089 11.586789 9.265035 44 H 5.958093 7.006998 8.971793 8.262571 6.071569 45 H 4.827735 5.469929 7.274721 6.601229 4.537741 46 H 5.805231 6.863082 8.440607 6.354977 4.010081 47 H 5.388728 6.970709 8.869183 7.527304 5.132166 48 H 6.710770 8.106395 9.919728 8.072618 5.681689 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529593 0.000000 44 H 4.479962 5.961033 4.502694 0.000000 45 H 4.552118 7.167962 6.064812 1.778415 0.000000 46 H 3.525004 6.483654 6.129854 4.755635 4.375158 47 H 4.897467 6.913614 6.022610 4.918734 4.847411 48 H 3.518088 5.187031 4.626082 4.443799 4.750878 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361362 0.0722606 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9198846625 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000014 0.000010 -0.000013 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 728. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2984 2517. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 767. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3129 1474. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000122 -0.000003384 -0.000001578 2 9 -0.000000971 -0.000001368 -0.000000331 3 9 0.000001315 0.000003436 0.000001121 4 8 0.000000515 0.000001082 0.000000171 5 7 -0.000002119 0.000000636 0.000001178 6 7 -0.000002293 0.000001501 0.000001340 7 7 -0.000003204 0.000002332 0.000002074 8 7 0.000000504 -0.000000977 -0.000000877 9 7 0.000001209 0.000001335 0.000000265 10 6 -0.000003090 0.000002718 0.000002127 11 6 -0.000002728 0.000001778 0.000001637 12 6 -0.000001755 -0.000000294 0.000000358 13 6 -0.000000117 -0.000000119 -0.000000004 14 6 0.000000627 -0.000001124 -0.000000620 15 6 0.000002161 -0.000000937 -0.000001087 16 6 0.000000592 -0.000001766 -0.000001037 17 6 -0.000000002 -0.000003069 -0.000001385 18 6 0.000000421 -0.000001805 -0.000000855 19 6 0.000000880 0.000000729 -0.000000406 20 6 0.000000584 -0.000001182 -0.000000692 21 6 0.000000074 -0.000001812 -0.000000604 22 6 0.000000396 -0.000001327 -0.000000694 23 6 0.000000989 0.000000081 -0.000000153 24 6 0.000001475 0.000000732 0.000000194 25 6 0.000001390 0.000000032 -0.000000381 26 6 0.000000043 0.000000492 0.000000212 27 6 0.000000639 0.000001722 0.000000580 28 6 0.000000839 0.000002190 0.000000748 29 6 0.000000275 0.000001538 0.000000594 30 6 -0.000000331 0.000000279 0.000000250 31 6 -0.000000461 -0.000000213 0.000000030 32 1 -0.000003222 0.000003303 0.000002460 33 1 -0.000002899 0.000000990 0.000001334 34 1 0.000000526 0.000000576 0.000000109 35 1 0.000000243 -0.000001959 -0.000000919 36 1 -0.000000079 -0.000003797 -0.000001639 37 1 -0.000000552 -0.000002729 -0.000001087 38 1 -0.000000219 -0.000001657 -0.000000728 39 1 0.000001950 0.000001775 0.000000131 40 1 0.000001704 0.000000662 -0.000000289 41 1 0.000001072 0.000002338 0.000000735 42 1 0.000000354 0.000001894 0.000000737 43 1 -0.000000729 -0.000000357 0.000000066 44 1 -0.000002076 -0.000001026 0.000000224 45 1 -0.000001668 -0.000000664 0.000000239 46 1 0.000002630 -0.000000173 -0.000000889 47 1 0.000002677 -0.000001791 -0.000001656 48 1 0.000002307 -0.000000619 -0.000001002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003797 RMS 0.000001448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000398 RMS 0.000000101 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= 6.37D-12 DEPred=-1.74D-11 R=-3.67D-01 Trust test=-3.67D-01 RLast= 5.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00204 0.00307 0.00342 0.00554 0.00700 Eigenvalues --- 0.00862 0.01022 0.01317 0.01495 0.01648 Eigenvalues --- 0.01750 0.01832 0.01930 0.02101 0.02112 Eigenvalues --- 0.02153 0.02162 0.02195 0.02200 0.02205 Eigenvalues --- 0.02212 0.02220 0.02227 0.02234 0.02243 Eigenvalues --- 0.02268 0.02276 0.02287 0.02338 0.02474 Eigenvalues --- 0.02491 0.02807 0.03203 0.03739 0.04586 Eigenvalues --- 0.04886 0.05168 0.05396 0.05508 0.05599 Eigenvalues --- 0.05668 0.06044 0.06678 0.06824 0.07035 Eigenvalues --- 0.07976 0.08247 0.08717 0.09532 0.12767 Eigenvalues --- 0.15027 0.15688 0.15949 0.15984 0.15987 Eigenvalues --- 0.16002 0.16005 0.16005 0.16012 0.16014 Eigenvalues --- 0.16048 0.16089 0.16276 0.17225 0.17754 Eigenvalues --- 0.18969 0.20197 0.21973 0.22034 0.22218 Eigenvalues --- 0.22971 0.22995 0.23458 0.23813 0.24209 Eigenvalues --- 0.24499 0.24660 0.24961 0.24975 0.25001 Eigenvalues --- 0.25176 0.25733 0.25913 0.26423 0.28041 Eigenvalues --- 0.29380 0.29564 0.30240 0.31245 0.31700 Eigenvalues --- 0.33340 0.34317 0.34531 0.34644 0.34686 Eigenvalues --- 0.34770 0.35022 0.35045 0.35456 0.35492 Eigenvalues --- 0.35517 0.35549 0.35571 0.35601 0.35704 Eigenvalues --- 0.35759 0.35879 0.36119 0.36500 0.38192 Eigenvalues --- 0.38528 0.39954 0.40565 0.42587 0.42705 Eigenvalues --- 0.43315 0.44137 0.45838 0.46290 0.46714 Eigenvalues --- 0.46977 0.47136 0.47388 0.47807 0.47862 Eigenvalues --- 0.48120 0.49497 0.50525 0.52619 0.52842 Eigenvalues --- 0.53515 0.54115 0.54491 0.56867 0.60117 Eigenvalues --- 0.65158 0.68757 1.31058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-2.60411788D-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= 2.04242962D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005187 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 -0.00000 0.00000 0.00000 0.00000 3.27812 R2 3.24509 0.00000 0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 -0.00000 0.00000 0.00000 0.00000 2.55847 R4 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 -0.00000 0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 0.00000 0.00000 0.00000 0.00000 1.84069 R7 2.54744 -0.00000 0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 0.00000 0.00000 0.00000 0.00000 2.54279 R9 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R11 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 -0.00000 0.00000 -0.00000 -0.00000 2.45928 R14 2.61010 0.00000 0.00000 0.00000 0.00000 2.61010 R15 2.18792 0.00000 0.00000 -0.00000 -0.00000 2.18792 R16 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 R17 2.04379 0.00000 0.00000 0.00000 0.00000 2.04379 R18 2.92940 0.00000 0.00000 0.00000 0.00000 2.92940 R19 2.06227 -0.00000 0.00000 -0.00000 -0.00000 2.06227 R20 2.06263 0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.94808 -0.00000 0.00000 -0.00000 -0.00000 2.94808 R22 2.87996 0.00000 0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 0.00000 0.00000 0.00000 0.00000 2.89993 R24 2.84705 -0.00000 0.00000 0.00000 0.00000 2.84705 R25 2.06562 -0.00000 0.00000 0.00000 0.00000 2.06562 R26 2.06343 0.00000 0.00000 0.00000 0.00000 2.06343 R27 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R28 2.06416 -0.00000 0.00000 -0.00000 -0.00000 2.06416 R29 2.58320 0.00000 0.00000 0.00000 0.00000 2.58320 R30 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R31 2.78605 0.00000 0.00000 0.00000 0.00000 2.78605 R32 2.71805 -0.00000 0.00000 -0.00000 -0.00000 2.71805 R33 2.64731 0.00000 0.00000 0.00000 0.00000 2.64731 R34 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R35 2.61895 -0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04983 0.00000 0.00000 -0.00000 -0.00000 2.04983 R37 2.64540 -0.00000 0.00000 -0.00000 -0.00000 2.64540 R38 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 R39 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R40 2.62105 0.00000 0.00000 0.00000 0.00000 2.62105 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63477 0.00000 0.00000 -0.00000 -0.00000 2.63477 R44 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R45 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R46 2.04525 0.00000 0.00000 0.00000 0.00000 2.04525 R47 2.61831 0.00000 0.00000 0.00000 0.00000 2.61831 R48 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61669 0.00000 0.00000 -0.00000 -0.00000 2.61669 R51 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 A1 1.56220 0.00000 0.00000 0.00000 0.00000 1.56221 A2 1.87019 -0.00000 0.00000 -0.00000 -0.00000 1.87019 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11010 0.00000 0.00000 0.00000 0.00000 2.11010 A5 2.25696 -0.00000 0.00000 -0.00000 -0.00000 2.25696 A6 1.79034 -0.00000 0.00000 0.00000 0.00000 1.79034 A7 1.78701 -0.00000 0.00000 -0.00000 -0.00000 1.78701 A8 1.95473 0.00000 0.00000 0.00000 0.00000 1.95474 A9 2.00678 0.00000 0.00000 0.00000 0.00000 2.00678 A10 2.12408 -0.00000 0.00000 0.00000 0.00000 2.12408 A11 2.15231 -0.00000 0.00000 -0.00000 -0.00000 2.15231 A12 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.14307 -0.00000 0.00000 -0.00000 -0.00000 2.14307 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94488 0.00000 0.00000 0.00000 0.00000 1.94489 A16 1.90357 -0.00000 0.00000 -0.00000 -0.00000 1.90357 A17 1.85871 -0.00000 0.00000 -0.00000 -0.00000 1.85871 A18 1.93203 0.00000 0.00000 0.00000 0.00000 1.93203 A19 1.91832 -0.00000 0.00000 -0.00000 -0.00000 1.91832 A20 1.90455 0.00000 0.00000 0.00000 0.00000 1.90455 A21 1.91323 0.00000 0.00000 0.00000 0.00000 1.91323 A22 1.93146 -0.00000 0.00000 0.00000 0.00000 1.93146 A23 1.86668 -0.00000 0.00000 -0.00000 -0.00000 1.86668 A24 1.92012 -0.00000 0.00000 -0.00000 -0.00000 1.92012 A25 1.90626 0.00000 0.00000 0.00000 0.00000 1.90626 A26 1.92525 0.00000 0.00000 0.00000 0.00000 1.92525 A27 1.93770 -0.00000 0.00000 0.00000 0.00000 1.93770 A28 1.92767 -0.00000 0.00000 0.00000 0.00000 1.92767 A29 1.88702 0.00000 0.00000 -0.00000 -0.00000 1.88702 A30 1.91087 0.00000 0.00000 -0.00000 -0.00000 1.91087 A31 1.91011 -0.00000 0.00000 0.00000 0.00000 1.91011 A32 1.88964 -0.00000 0.00000 -0.00000 -0.00000 1.88964 A33 1.91705 -0.00000 0.00000 -0.00000 -0.00000 1.91705 A34 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A35 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A36 1.90015 -0.00000 0.00000 -0.00000 -0.00000 1.90015 A37 1.89871 -0.00000 0.00000 0.00000 0.00000 1.89871 A38 1.89408 -0.00000 0.00000 -0.00000 -0.00000 1.89408 A39 1.98777 -0.00000 0.00000 -0.00000 -0.00000 1.98776 A40 2.13580 -0.00000 0.00000 -0.00000 -0.00000 2.13580 A41 2.15943 0.00000 0.00000 0.00000 0.00000 2.15944 A42 1.92602 -0.00000 0.00000 0.00000 0.00000 1.92602 A43 2.11004 0.00000 0.00000 -0.00000 -0.00000 2.11003 A44 2.24687 0.00000 0.00000 0.00000 0.00000 2.24687 A45 1.99397 -0.00000 0.00000 -0.00000 -0.00000 1.99397 A46 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A47 2.20435 -0.00000 0.00000 0.00000 0.00000 2.20435 A48 2.11087 -0.00000 0.00000 -0.00000 -0.00000 2.11087 A49 2.09071 0.00000 0.00000 0.00000 0.00000 2.09072 A50 2.08160 -0.00000 0.00000 -0.00000 -0.00000 2.08159 A51 2.10532 -0.00000 0.00000 0.00000 0.00000 2.10532 A52 2.09789 -0.00000 0.00000 0.00000 0.00000 2.09789 A53 2.07982 0.00000 0.00000 -0.00000 -0.00000 2.07982 A54 2.08665 0.00000 0.00000 0.00000 0.00000 2.08665 A55 2.10323 -0.00000 0.00000 -0.00000 -0.00000 2.10323 A56 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A57 2.09026 -0.00000 0.00000 -0.00000 -0.00000 2.09026 A58 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A59 2.10104 0.00000 0.00000 -0.00000 -0.00000 2.10104 A60 2.08711 0.00000 0.00000 0.00000 0.00000 2.08712 A61 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A62 2.10304 -0.00000 0.00000 -0.00000 -0.00000 2.10304 A63 2.10460 -0.00000 0.00000 0.00000 0.00000 2.10460 A64 2.08331 0.00000 0.00000 0.00000 0.00000 2.08331 A65 2.09525 0.00000 0.00000 -0.00000 -0.00000 2.09525 A66 2.10619 -0.00000 0.00000 -0.00000 -0.00000 2.10619 A67 2.12969 0.00000 0.00000 0.00000 0.00000 2.12969 A68 2.04686 -0.00000 0.00000 -0.00000 -0.00000 2.04686 A69 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A70 2.09456 -0.00000 0.00000 -0.00000 -0.00000 2.09456 A71 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A72 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 A73 2.07361 -0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.14102 -0.00000 0.00000 -0.00000 -0.00000 2.14102 A75 2.06273 0.00000 0.00000 0.00000 0.00000 2.06273 A76 2.09680 -0.00000 0.00000 0.00000 0.00000 2.09680 A77 2.12366 -0.00000 0.00000 -0.00000 -0.00000 2.12366 A78 2.07872 0.00000 0.00000 0.00000 0.00000 2.07872 A79 2.12408 -0.00000 0.00000 -0.00000 -0.00000 2.12408 A80 2.08038 0.00000 0.00000 0.00000 0.00000 2.08038 A81 2.07886 0.00000 0.00000 0.00000 0.00000 2.07886 A82 2.05521 -0.00000 0.00000 -0.00000 -0.00000 2.05521 A83 2.14905 -0.00000 0.00000 -0.00000 -0.00000 2.14905 A84 3.14111 -0.00000 0.00000 -0.00001 -0.00001 3.14111 A85 3.14239 -0.00000 0.00000 -0.00000 -0.00000 3.14239 D1 -0.00043 -0.00000 0.00000 0.00000 0.00000 -0.00043 D2 3.12117 0.00000 0.00000 -0.00000 -0.00000 3.12117 D3 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D4 -3.11190 -0.00000 0.00000 -0.00001 -0.00001 -3.11191 D5 1.22208 0.00000 0.00000 -0.00001 -0.00001 1.22207 D6 -0.89884 0.00000 0.00000 -0.00001 -0.00001 -0.89885 D7 -2.99643 0.00000 0.00000 -0.00001 -0.00001 -2.99644 D8 0.00661 0.00000 0.00000 -0.00000 -0.00000 0.00661 D9 3.08372 0.00000 0.00000 0.00001 0.00001 3.08373 D10 -0.00806 0.00000 0.00000 0.00001 0.00001 -0.00805 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-0.00000 0.00000 -0.00000 -0.00000 3.13044 D122 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D123 -0.01003 -0.00000 0.00000 0.00000 0.00000 -0.01003 D124 -3.13907 0.00000 0.00000 0.00000 0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000292 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-6.252422D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963089 7.943559 6.660905 2 9 0 -2.017605 10.800424 2.891165 3 9 0 2.343890 9.541007 -0.062699 4 8 0 1.107451 8.410628 4.434417 5 7 0 1.136188 11.165329 5.059638 6 7 0 2.178894 10.894516 5.869980 7 7 0 2.712461 12.542329 4.419289 8 7 0 -0.481851 7.355705 6.489840 9 7 0 3.710834 4.230166 12.044785 10 6 0 3.096977 11.744445 5.450732 11 6 0 1.473383 12.143656 4.199533 12 6 0 -0.086369 10.390947 5.135938 13 6 0 -0.045360 9.171850 4.179304 14 6 0 -1.329344 8.305121 4.363560 15 6 0 -1.300593 7.076339 3.444759 16 6 0 -1.461634 7.858326 5.796285 17 6 0 -2.194875 7.254185 8.033304 18 6 0 -0.875576 7.013276 7.768687 19 6 0 2.937390 4.703090 11.324626 20 6 0 0.107864 6.426487 8.697193 21 6 0 -0.142432 6.376746 10.074649 22 6 0 0.779861 5.809655 10.939789 23 6 0 1.975720 5.289913 10.430414 24 6 0 2.242123 5.342236 9.058089 25 6 0 1.310324 5.908402 8.200782 26 6 0 0.057521 9.665799 2.741239 27 6 0 1.171710 9.358308 1.961501 28 6 0 1.260247 9.850195 0.668254 29 6 0 0.278750 10.648004 0.102647 30 6 0 -0.837658 10.961021 0.871663 31 6 0 -0.925911 10.468082 2.162633 32 1 0 4.074932 11.795076 5.907724 33 1 0 0.791988 12.527158 3.452321 34 1 0 0.984159 7.984325 5.301505 35 1 0 -2.195677 8.924105 4.116283 36 1 0 -2.751535 7.048753 8.935495 37 1 0 -1.056153 6.799120 10.478800 38 1 0 0.585191 5.774220 12.005609 39 1 0 3.171221 4.938615 8.671797 40 1 0 1.505927 5.946713 7.135460 41 1 0 1.964055 8.743420 2.368281 42 1 0 0.391087 11.011787 -0.911529 43 1 0 -1.638624 11.581076 0.486692 44 1 0 -0.933281 11.037671 4.900475 45 1 0 -0.173274 10.049940 6.169150 46 1 0 -0.411277 6.478188 3.653612 47 1 0 -2.187213 6.460203 3.608830 48 1 0 -1.280179 7.382895 2.396552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823542 0.000000 3 F 8.713364 5.416095 0.000000 4 O 4.663120 4.225959 4.799020 0.000000 5 N 5.454166 3.844717 5.507749 2.824908 0.000000 6 N 5.981112 5.147116 6.087354 3.062438 1.348046 7 N 7.641034 5.267155 5.406662 4.432521 2.188793 8 N 2.555656 5.212974 7.462983 2.804194 4.379128 9 N 9.344341 12.640098 13.291529 9.064853 10.174358 10 C 7.255043 5.796681 5.984998 4.013159 2.081591 11 C 6.586460 3.962714 5.069338 3.758268 1.345588 12 C 4.073174 2.989373 5.801240 2.416402 1.449184 13 C 4.022460 2.863793 4.882559 1.404818 2.478912 14 C 2.842120 2.977950 5.883182 2.440106 3.839813 15 C 3.722843 3.832673 5.626643 2.925479 5.026488 16 C 1.734704 4.171902 7.186176 2.959716 4.269379 17 C 1.717227 6.248906 9.559038 5.019432 5.935968 18 C 2.539747 6.279884 8.836571 4.123390 5.350297 19 C 8.189420 11.526177 12.386641 8.035515 9.179049 20 C 3.984813 7.573567 9.562205 4.807000 6.061838 21 C 4.697303 8.642202 10.906886 6.124630 7.050938 22 C 6.072238 9.874915 11.722795 7.013718 7.961557 23 C 6.755951 10.156410 11.327523 6.815037 8.004409 24 C 6.293457 9.271896 10.041355 5.663996 7.149763 25 C 4.977463 7.949781 9.085658 4.526344 6.126368 26 C 5.239653 2.369810 3.620101 2.354710 2.964302 27 C 6.417357 3.621561 2.346225 2.649065 3.586787 28 C 7.575202 4.072908 1.343195 4.034809 4.585763 29 C 7.799633 3.615565 2.348954 4.945385 5.057132 30 C 6.865701 2.344451 3.607177 4.793868 4.634323 31 C 5.545967 1.353885 4.062410 3.678136 3.623678 32 H 8.058238 6.870806 6.612358 4.736145 3.122826 33 H 6.738323 3.345194 4.866299 4.243802 2.134601 34 H 4.174972 4.769774 5.748636 0.974052 3.193806 35 H 2.832930 2.247932 6.200978 3.357904 4.124843 36 H 2.453405 7.151756 10.636831 6.083270 6.861695 37 H 4.418424 8.631746 11.410585 6.619117 7.296400 38 H 6.772163 10.728950 12.764238 8.034074 8.809890 39 H 7.120613 9.731415 9.907468 5.854008 7.480709 40 H 4.917794 7.347641 8.089167 3.677674 5.628471 41 H 6.583551 4.512016 2.586519 2.261292 3.714083 42 H 8.832115 4.506323 2.587884 5.988184 6.019434 43 H 7.287430 2.556273 4.508229 5.759965 5.365097 44 H 4.097897 2.295512 6.132940 3.359040 2.079503 45 H 3.530118 3.835358 6.740257 2.708671 2.046900 46 H 4.207477 4.673686 5.548223 2.578859 5.132333 47 H 3.481018 4.402423 6.595633 3.916703 5.940375 48 H 4.618575 3.530998 4.882544 3.303014 5.218971 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470679 6.433652 0.000000 9 N 9.213502 11.324177 7.629221 0.000000 10 C 1.319479 1.359539 5.757499 10.016124 0.000000 11 C 2.201929 1.320056 5.656229 11.365628 2.088283 12 C 2.433889 3.602150 3.346961 10.005306 3.473434 13 C 3.282266 4.361571 2.971108 10.019732 4.255474 14 C 4.613242 5.856042 2.478044 10.050367 5.709922 15 C 5.706751 6.850647 3.165581 10.352563 6.719655 16 C 4.741026 6.423323 1.301392 8.886041 6.000188 17 C 6.087843 8.068923 2.308038 7.753326 7.405120 18 C 5.291398 7.393437 1.381205 6.860457 6.598337 19 C 8.286269 10.449304 6.488662 1.157800 9.171084 20 C 5.678520 7.904930 2.466500 5.386240 6.910498 21 C 6.593788 8.840132 3.731544 4.830828 7.790159 22 C 7.315468 9.569784 4.876908 3.508049 8.409549 23 C 7.228445 9.448490 5.082841 2.596127 8.228939 24 C 6.402800 8.577938 4.250881 3.509154 7.398113 25 C 5.572107 7.763676 2.869477 4.832731 6.694348 26 C 3.974794 4.258989 4.436154 11.377555 4.571697 27 C 4.318630 4.307277 5.220205 11.593861 4.644894 28 C 5.384465 4.840122 6.568732 12.923450 5.462038 29 C 6.077289 5.305169 7.225924 13.985081 6.143826 30 C 5.838423 5.262085 6.684969 13.814190 6.087937 31 C 4.854490 4.757389 5.348719 12.572507 5.350170 32 H 2.099379 2.151779 6.388359 9.748022 1.080648 33 H 3.230186 2.150226 6.131322 12.295941 3.149486 34 H 3.196837 4.953861 1.989092 8.185370 4.315643 35 H 5.108312 6.105177 3.321273 10.944454 6.143880 36 H 6.963936 8.968319 3.350659 7.705474 8.270320 37 H 6.962688 9.159944 4.068343 5.637020 8.184509 38 H 8.148820 10.386763 5.836384 3.486442 9.215154 39 H 6.656399 8.724148 4.893689 3.488571 7.529946 40 H 5.151220 7.234325 2.520584 5.648860 6.243672 41 H 4.115247 4.381604 4.989535 10.819216 4.448726 42 H 7.014190 6.012400 8.301157 14.995905 6.952481 43 H 6.635103 5.943170 7.431666 14.705172 6.862528 44 H 3.262831 3.973282 4.035683 10.906470 4.128594 45 H 2.517043 4.195412 2.730744 9.136692 3.752601 46 H 5.578998 6.864241 2.969714 9.615466 6.578065 47 H 6.621089 7.852128 3.465603 10.532111 7.696654 48 H 6.030038 6.830256 4.170500 11.310981 6.892795 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337458 1.550170 0.000000 14 C 4.755684 2.547984 1.560059 0.000000 15 C 5.826005 3.914212 2.550752 1.534577 0.000000 16 C 5.433967 2.956616 2.519088 1.506595 2.483368 17 C 7.215320 4.762331 4.811566 3.914158 4.678260 18 C 6.676621 4.354638 4.269938 3.670104 4.345224 19 C 10.405398 8.932788 8.939925 8.923906 9.256627 20 C 7.401325 5.332655 5.288839 4.937126 5.476690 21 C 8.389583 6.364575 6.525115 6.143609 6.766551 22 C 9.275322 7.444682 7.595361 7.343221 7.880880 23 C 9.276315 7.635721 7.630896 7.538014 7.919907 24 C 8.393798 6.804015 6.610678 6.600960 6.860571 25 C 7.410464 5.606891 5.353527 5.237975 5.549840 26 C 3.204850 2.506217 1.524008 2.531158 3.007443 27 C 3.585800 3.567374 2.536666 3.624135 3.676917 28 C 4.216079 4.697444 3.806866 4.769540 4.686273 29 C 4.522013 5.053059 4.347782 5.121566 5.140119 30 C 4.220694 4.367317 3.843092 4.414623 4.682508 31 C 3.565546 3.090521 2.553928 3.112111 3.645292 32 H 3.131690 4.459109 5.181270 6.615922 7.564982 33 H 1.081526 2.858229 3.533801 4.812068 5.838697 34 H 4.330557 2.639180 1.931181 2.516932 3.080915 35 H 4.882053 2.764146 2.165459 1.093078 2.160176 36 H 8.138631 5.719266 5.869606 4.950119 5.679276 37 H 8.625069 6.510597 6.806997 6.303875 7.043745 38 H 10.114021 8.304068 8.555264 8.274770 8.862271 39 H 8.648492 7.269258 6.960543 7.081621 7.203396 40 H 6.857319 5.126861 4.641859 4.613489 4.772200 41 H 3.893051 3.818181 2.738815 3.875529 3.820458 42 H 5.345601 6.097972 5.430693 6.173530 6.109564 43 H 4.877117 5.043945 4.688096 5.085040 5.399729 44 H 2.739809 1.091308 2.188557 2.812823 4.236293 45 H 3.312781 1.091497 2.178737 2.764245 4.187537 46 H 5.995623 4.196729 2.768765 2.164384 1.091919 47 H 6.786055 4.711301 3.502286 2.170088 1.092080 48 H 5.787719 4.240022 2.811288 2.173025 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430408 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737538 6.609163 5.702664 0.000000 20 C 3.595659 2.535437 1.474314 4.228442 0.000000 21 C 4.715906 3.024816 2.502025 3.721408 1.400895 22 C 5.973022 4.402656 3.774264 2.455101 2.421012 23 C 6.315640 5.195995 4.264348 1.438328 2.790114 24 C 5.539665 4.938895 3.764967 2.455422 2.420930 25 C 4.155426 3.758404 2.487089 3.722705 1.400266 26 C 3.861100 6.236595 5.760362 10.324566 6.780049 27 C 4.887741 7.254517 6.588928 10.604566 7.422729 28 C 6.137823 8.539384 7.938891 11.952563 8.804182 29 C 6.574857 8.973970 8.562236 12.974714 9.576880 30 C 5.853884 8.177516 7.947016 12.754495 9.093676 31 C 4.505691 6.812061 6.585291 11.493579 7.752655 32 H 6.794408 8.027967 7.129959 8.996283 7.234674 33 H 5.689549 7.596775 7.198241 11.304512 8.074336 34 H 2.498516 4.254654 3.238601 7.131592 3.837375 35 H 2.120639 4.258132 4.328278 9.804365 5.703432 36 H 3.489111 1.079825 2.209507 6.601057 2.936012 37 H 4.817913 2.735731 2.724552 4.588808 2.160536 38 H 6.862121 5.069346 4.649797 2.672807 3.405717 39 H 6.185195 5.879160 4.636420 2.673509 3.405666 40 H 3.775457 4.026356 2.685161 4.598348 2.150296 41 H 4.926454 7.183802 6.342026 9.873590 6.990620 42 H 7.640134 10.040757 9.640470 14.000243 10.650480 43 H 6.487061 8.716808 8.629860 13.627451 9.850499 44 H 3.345125 5.071587 4.942238 9.817267 6.063173 45 H 2.569450 3.921503 3.503295 8.052576 4.427127 46 H 2.756642 4.792191 4.175612 8.556226 5.070492 47 H 2.695584 4.495157 4.396669 9.427753 5.582111 48 H 3.437607 5.711935 5.400014 10.231312 6.522228 21 22 23 24 25 21 C 0.000000 22 C 1.385887 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791004 2.428474 1.398923 0.000000 25 C 2.416862 2.791649 2.407601 1.387000 0.000000 26 C 8.039698 9.088886 9.052695 7.960419 6.744935 27 C 8.742989 9.662099 9.429781 8.224122 7.130897 28 C 10.124851 11.048129 10.798511 9.574711 8.501718 29 C 10.856420 11.878737 11.758045 10.592731 9.439690 30 C 10.305041 11.424540 11.465003 10.395834 9.157443 31 C 8.941636 10.082116 10.177873 9.157404 7.889909 32 H 8.031670 8.485543 8.196253 7.411014 6.895948 33 H 9.086030 10.059184 10.122881 9.227710 8.162382 34 H 5.161048 6.046584 5.877819 4.761830 3.580732 35 H 6.797572 8.069316 8.395008 7.546211 6.170060 36 H 2.925181 4.245387 5.260726 5.278622 4.282395 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408798 3.875633 39 H 3.875114 3.408974 2.155311 1.084138 2.150646 40 H 3.397182 3.875420 3.392465 2.145665 1.083807 41 H 8.332259 9.136742 8.770681 7.509921 6.517880 42 H 11.935843 12.948632 12.801976 11.617376 10.484452 43 H 11.011474 12.183005 12.309339 11.289471 10.019117 44 H 7.008690 8.169475 8.489949 7.733493 6.498860 45 H 5.361551 6.453486 6.740505 6.028481 4.845712 46 H 6.427463 7.413105 7.282499 6.126931 4.895438 47 H 6.781955 7.935346 8.076732 7.110787 5.798558 48 H 7.826875 8.927807 8.917645 7.806854 6.524869 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791772 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540761 5.471674 6.257560 7.030341 7.084568 33 H 3.038496 3.522548 3.890556 3.874913 3.430500 34 H 3.200152 3.616440 5.002470 5.883954 5.639436 35 H 2.741853 4.021307 4.968899 5.020348 4.064579 36 H 7.287560 8.328415 9.606755 10.007819 9.164832 37 H 8.326342 9.168272 10.531931 11.147216 10.472165 38 H 10.062374 10.680534 12.066685 12.865776 12.364957 39 H 8.198348 8.280085 9.582909 10.695506 10.638730 40 H 5.936215 6.206491 7.557928 8.548015 8.358877 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874755 3.381178 2.166664 1.083613 44 H 2.743359 3.986078 4.912571 4.963871 4.030676 45 H 3.457080 4.471202 5.688122 6.112648 5.416165 46 H 3.348590 3.696509 4.803830 5.520222 5.293093 47 H 4.008415 4.732343 5.658976 5.992660 5.437899 48 H 2.668314 3.178566 3.940602 4.284063 3.914600 31 32 33 34 35 31 C 0.000000 32 H 6.387100 0.000000 33 H 2.975612 4.164453 0.000000 34 H 4.435080 4.943905 4.908538 0.000000 35 H 2.795160 7.125466 4.727471 3.521263 0.000000 36 H 7.803613 8.848481 8.522598 5.294958 5.201031 37 H 9.090483 8.496019 9.251889 5.689637 6.804094 38 H 11.009085 9.252740 10.899710 7.070272 8.938482 39 H 9.472630 7.447674 9.512606 5.041672 8.089526 40 H 7.147420 6.504649 7.574792 2.790608 5.628691 41 H 3.371744 5.127968 4.106770 3.184373 4.515699 42 H 3.388299 7.790152 4.636837 6.936790 6.027326 43 H 2.134360 7.878966 3.949418 6.557288 4.532519 44 H 2.796473 5.164340 2.700421 3.627715 2.583750 45 H 4.097985 4.600119 3.801250 2.521750 3.093846 46 H 4.290352 7.312755 6.170770 2.632725 3.062786 47 H 4.443587 8.541677 6.760775 3.904574 2.515630 48 H 3.114258 7.776431 5.645526 3.731983 2.484138 36 37 38 39 40 36 H 0.000000 37 H 2.306172 0.000000 38 H 4.709965 2.464868 0.000000 39 H 6.292953 4.959580 4.301173 0.000000 40 H 4.751905 4.297532 4.959421 2.479879 0.000000 41 H 8.260569 8.870315 10.178188 7.461107 5.545940 42 H 11.070031 12.230317 13.939951 11.681297 9.573498 43 H 9.652087 11.092727 13.090087 11.586753 9.265007 44 H 5.958095 7.007005 8.971767 8.262462 6.071469 45 H 4.827755 5.469954 7.274703 6.601101 4.537614 46 H 5.805225 6.863094 8.440638 6.355058 4.010162 47 H 5.388712 6.970700 8.869199 7.527396 5.132259 48 H 6.710761 8.106399 9.919748 8.072680 5.681747 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479972 5.961041 4.502697 0.000000 45 H 4.552118 7.167961 6.064813 1.778414 0.000000 46 H 3.524990 6.483658 6.129863 4.755632 4.375156 47 H 4.897456 6.913623 6.022627 4.918730 4.847412 48 H 3.518080 5.187040 4.626097 4.443799 4.750880 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775862 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361357 0.0722611 0.0650451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9203883144 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000022 -0.000024 0.000028 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2916. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3228 384. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2916. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1359 733. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000050 -0.000003361 -0.000001525 2 9 -0.000001066 -0.000001497 -0.000000275 3 9 0.000001436 0.000003399 0.000001066 4 8 0.000000567 0.000000783 0.000000599 5 7 -0.000002615 0.000001271 0.000000932 6 7 -0.000002299 0.000001638 0.000001639 7 7 -0.000003430 0.000002842 0.000002392 8 7 0.000000921 -0.000001330 -0.000000515 9 7 0.000001305 0.000001076 0.000000090 10 6 -0.000002687 0.000002202 0.000001863 11 6 -0.000002876 0.000000828 0.000001250 12 6 -0.000001375 -0.000000450 0.000000282 13 6 -0.000000044 0.000000463 0.000000088 14 6 0.000000662 -0.000001418 -0.000000912 15 6 0.000002242 -0.000000918 -0.000001076 16 6 0.000000084 -0.000001521 -0.000000779 17 6 0.000000162 -0.000002940 -0.000001429 18 6 0.000000452 -0.000001758 -0.000001046 19 6 0.000001128 0.000000753 0.000000289 20 6 0.000000571 -0.000001114 -0.000000646 21 6 0.000000014 -0.000001734 -0.000001052 22 6 0.000000187 -0.000001076 -0.000000498 23 6 0.000000850 0.000000076 -0.000000259 24 6 0.000001387 0.000000743 -0.000000442 25 6 0.000001225 0.000000172 -0.000000325 26 6 0.000000105 0.000000598 0.000000181 27 6 0.000000727 0.000001836 0.000000555 28 6 0.000000589 0.000002286 0.000000907 29 6 0.000000239 0.000001445 0.000000570 30 6 -0.000000314 0.000000220 0.000000125 31 6 -0.000000358 -0.000000277 0.000000120 32 1 -0.000003156 0.000003316 0.000002529 33 1 -0.000002769 0.000001017 0.000001390 34 1 0.000000660 0.000000749 0.000000072 35 1 0.000000097 -0.000001985 -0.000000956 36 1 -0.000000038 -0.000003898 -0.000001752 37 1 -0.000000450 -0.000002721 -0.000001075 38 1 -0.000000166 -0.000001659 -0.000000677 39 1 0.000001987 0.000001622 0.000000157 40 1 0.000001617 0.000000562 -0.000000230 41 1 0.000001059 0.000002444 0.000000721 42 1 0.000000351 0.000001882 0.000000744 43 1 -0.000000784 -0.000000393 0.000000063 44 1 -0.000002057 -0.000000994 0.000000135 45 1 -0.000001765 -0.000000665 0.000000237 46 1 0.000002588 -0.000000163 -0.000000932 47 1 0.000002638 -0.000001759 -0.000001614 48 1 0.000002350 -0.000000589 -0.000000983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003898 RMS 0.000001448 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 0.000000106 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= 7.14D-11 DEPred=-6.25D-11 R=-1.14D+00 Trust test=-1.14D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00204 0.00307 0.00342 0.00554 0.00700 Eigenvalues --- 0.00862 0.01022 0.01317 0.01495 0.01648 Eigenvalues --- 0.01750 0.01832 0.01930 0.02101 0.02112 Eigenvalues --- 0.02153 0.02162 0.02195 0.02200 0.02205 Eigenvalues --- 0.02212 0.02220 0.02227 0.02234 0.02243 Eigenvalues --- 0.02268 0.02276 0.02287 0.02338 0.02474 Eigenvalues --- 0.02491 0.02807 0.03203 0.03739 0.04586 Eigenvalues --- 0.04886 0.05168 0.05396 0.05508 0.05599 Eigenvalues --- 0.05668 0.06044 0.06678 0.06824 0.07035 Eigenvalues --- 0.07976 0.08247 0.08717 0.09532 0.12767 Eigenvalues --- 0.15027 0.15688 0.15949 0.15984 0.15987 Eigenvalues --- 0.16002 0.16005 0.16005 0.16012 0.16014 Eigenvalues --- 0.16048 0.16089 0.16276 0.17225 0.17754 Eigenvalues --- 0.18969 0.20197 0.21973 0.22034 0.22218 Eigenvalues --- 0.22971 0.22995 0.23458 0.23813 0.24209 Eigenvalues --- 0.24499 0.24660 0.24961 0.24975 0.25001 Eigenvalues --- 0.25176 0.25733 0.25913 0.26423 0.28041 Eigenvalues --- 0.29380 0.29564 0.30240 0.31245 0.31700 Eigenvalues --- 0.33340 0.34317 0.34531 0.34644 0.34686 Eigenvalues --- 0.34770 0.35022 0.35045 0.35456 0.35492 Eigenvalues --- 0.35517 0.35549 0.35571 0.35601 0.35704 Eigenvalues --- 0.35759 0.35879 0.36119 0.36500 0.38192 Eigenvalues --- 0.38528 0.39954 0.40565 0.42587 0.42705 Eigenvalues --- 0.43315 0.44137 0.45838 0.46290 0.46714 Eigenvalues --- 0.46977 0.47136 0.47388 0.47807 0.47862 Eigenvalues --- 0.48120 0.49497 0.50525 0.52619 0.52842 Eigenvalues --- 0.53515 0.54115 0.54491 0.56867 0.60117 Eigenvalues --- 0.65158 0.68757 1.31058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-2.08834288D-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= 2.04242947D-03 Quartic linear search produced a step of -0.79814. Iteration 1 RMS(Cart)= 0.00004999 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27812 -0.00000 -0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 -0.00000 0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 0.00000 -0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 0.00000 0.00000 0.00000 0.00000 2.65472 R6 1.84069 -0.00000 -0.00000 0.00000 -0.00000 1.84069 R7 2.54744 0.00000 0.00000 0.00000 0.00000 2.54744 R8 2.54279 -0.00000 -0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 -0.00000 -0.00000 0.00000 0.00000 2.73856 R10 2.49345 0.00000 -0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R12 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 0.00000 0.00000 0.00000 0.00000 2.45928 R14 2.61010 -0.00000 -0.00000 0.00000 -0.00000 2.61010 R15 2.18792 0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 0.00000 0.00000 -0.00000 0.00000 2.04213 R17 2.04379 -0.00000 -0.00000 0.00000 -0.00000 2.04379 R18 2.92940 -0.00000 -0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 0.00000 0.00000 -0.00000 0.00000 2.06227 R20 2.06263 0.00000 0.00000 -0.00000 0.00000 2.06263 R21 2.94808 0.00000 0.00000 0.00000 0.00000 2.94809 R22 2.87996 -0.00000 0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 -0.00000 -0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 0.00000 -0.00000 -0.00000 -0.00000 2.84705 R25 2.06562 0.00000 -0.00000 -0.00000 -0.00000 2.06562 R26 2.06343 -0.00000 -0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 0.00000 0.00000 -0.00000 0.00000 2.06373 R28 2.06416 -0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58320 -0.00000 -0.00000 0.00000 0.00000 2.58320 R30 2.04057 -0.00000 -0.00000 0.00000 -0.00000 2.04057 R31 2.78605 -0.00000 -0.00000 0.00000 -0.00000 2.78605 R32 2.71805 0.00000 0.00000 -0.00000 0.00000 2.71805 R33 2.64731 -0.00000 -0.00000 0.00000 -0.00000 2.64731 R34 2.64612 -0.00000 -0.00000 0.00000 -0.00000 2.64612 R35 2.61895 0.00000 0.00000 -0.00000 0.00000 2.61895 R36 2.04983 -0.00000 0.00000 0.00000 0.00000 2.04983 R37 2.64540 0.00000 0.00000 -0.00000 -0.00000 2.64540 R38 2.04852 0.00000 0.00000 -0.00000 -0.00000 2.04852 R39 2.64358 0.00000 0.00000 -0.00000 0.00000 2.64358 R40 2.62105 -0.00000 -0.00000 0.00000 -0.00000 2.62105 R41 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63477 -0.00000 0.00000 0.00000 0.00000 2.63477 R44 2.63587 -0.00000 -0.00000 -0.00000 -0.00000 2.63587 R45 2.62003 -0.00000 -0.00000 -0.00000 -0.00000 2.62003 R46 2.04525 -0.00000 -0.00000 0.00000 -0.00000 2.04525 R47 2.61831 -0.00000 -0.00000 0.00000 -0.00000 2.61831 R48 2.62919 -0.00000 -0.00000 -0.00000 -0.00000 2.62919 R49 2.04712 -0.00000 -0.00000 0.00000 -0.00000 2.04712 R50 2.61669 0.00000 0.00000 0.00000 0.00000 2.61670 R51 2.04773 0.00000 0.00000 -0.00000 0.00000 2.04773 A1 1.56221 -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 0.000271 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-4.163517D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963059 7.943636 6.660928 2 9 0 -2.017626 10.800392 2.891142 3 9 0 2.343907 9.541031 -0.062690 4 8 0 1.107465 8.410667 4.434433 5 7 0 1.136156 11.165362 5.059641 6 7 0 2.178854 10.894560 5.869997 7 7 0 2.712435 12.542354 4.419289 8 7 0 -0.481843 7.355694 6.489838 9 7 0 3.710808 4.230072 12.044760 10 6 0 3.096941 11.744484 5.450747 11 6 0 1.473360 12.143675 4.199523 12 6 0 -0.086395 10.390969 5.135928 13 6 0 -0.045358 9.171866 4.179305 14 6 0 -1.329326 8.305112 4.363559 15 6 0 -1.300536 7.076316 3.444777 16 6 0 -1.461619 7.858338 5.796290 17 6 0 -2.194850 7.254255 8.033327 18 6 0 -0.875563 7.013298 7.768695 19 6 0 2.937369 4.703015 11.324609 20 6 0 0.107869 6.426484 8.697196 21 6 0 -0.142402 6.376786 10.074657 22 6 0 0.779882 5.809672 10.939791 23 6 0 1.975707 5.289863 10.430404 24 6 0 2.242085 5.342144 9.058072 25 6 0 1.310294 5.908333 8.200771 26 6 0 0.057522 9.665805 2.741237 27 6 0 1.171721 9.358329 1.961506 28 6 0 1.260254 9.850205 0.668256 29 6 0 0.278744 10.647990 0.102636 30 6 0 -0.837673 10.960993 0.871644 31 6 0 -0.925922 10.468064 2.162619 32 1 0 4.074890 11.795122 5.907749 33 1 0 0.791974 12.527167 3.452299 34 1 0 0.984171 7.984357 5.301517 35 1 0 -2.195672 8.924071 4.116263 36 1 0 -2.751505 7.048851 8.935528 37 1 0 -1.056096 6.799212 10.478817 38 1 0 0.585233 5.774269 12.005616 39 1 0 3.171157 4.938472 8.671770 40 1 0 1.505876 5.946612 7.135444 41 1 0 1.964076 8.743459 2.368296 42 1 0 0.391079 11.011765 -0.911542 43 1 0 -1.638649 11.581029 0.486664 44 1 0 -0.933310 11.037683 4.900449 45 1 0 -0.173312 10.049970 6.169142 46 1 0 -0.411215 6.478182 3.653659 47 1 0 -2.187151 6.460170 3.608840 48 1 0 -1.280104 7.382857 2.396567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823503 0.000000 3 F 8.713357 5.416095 0.000000 4 O 4.663107 4.225958 4.799023 0.000000 5 N 5.454099 3.844727 5.507757 2.824898 0.000000 6 N 5.981036 5.147124 6.087368 3.062424 1.348047 7 N 7.640967 5.267176 5.406652 4.432493 2.188793 8 N 2.555657 5.212982 7.462987 2.804204 4.379150 9 N 9.344340 12.640125 13.291540 9.064869 10.174427 10 C 7.254969 5.796695 5.985002 4.013133 2.081592 11 C 6.586399 3.962733 5.069326 3.758245 1.345587 12 C 4.073114 2.989372 5.801241 2.416401 1.449184 13 C 4.022434 2.863791 4.882559 1.404818 2.478910 14 C 2.842121 2.977950 5.883180 2.440106 3.839813 15 C 3.722882 3.832684 5.626643 2.925471 5.026484 16 C 1.734703 4.171894 7.186176 2.959716 4.269367 17 C 1.717227 6.248884 9.559035 5.019424 5.935922 18 C 2.539747 6.279882 8.836572 4.123390 5.350292 19 C 8.189419 11.526202 12.386652 8.035531 9.179113 20 C 3.984813 7.573576 9.562210 4.807008 6.061860 21 C 4.697304 8.642201 10.906877 6.124620 7.050926 22 C 6.072239 9.874923 11.722790 7.013714 7.961565 23 C 6.755950 10.156431 11.327533 6.815051 8.004463 24 C 6.293455 9.271926 10.041379 5.664030 7.149853 25 C 4.977461 7.949808 9.085682 4.526380 6.126449 26 C 5.239633 2.369810 3.620101 2.354711 2.964307 27 C 6.417345 3.621561 2.346225 2.649067 3.586791 28 C 7.575189 4.072907 1.343195 4.034811 4.585771 29 C 7.799616 3.615565 2.348955 4.945387 5.057145 30 C 6.865676 2.344451 3.607177 4.793869 4.634337 31 C 5.545940 1.353885 4.062410 3.678136 3.623689 32 H 8.058160 6.870819 6.612365 4.736117 3.122827 33 H 6.738273 3.345220 4.866277 4.243782 2.134601 34 H 4.174959 4.769774 5.748637 0.974052 3.193806 35 H 2.832924 2.247932 6.200972 3.357905 4.124854 36 H 2.453405 7.151729 10.636827 6.083260 6.861637 37 H 4.418427 8.631732 11.410564 6.619091 7.296349 38 H 6.772164 10.728952 12.764224 8.034061 8.809879 39 H 7.120611 9.731456 9.907506 5.854058 7.480834 40 H 4.917789 7.347676 8.089207 3.677738 5.628588 41 H 6.583546 4.512016 2.586519 2.261296 3.714082 42 H 8.832098 4.506323 2.587885 5.988186 6.019448 43 H 7.287402 2.556273 4.508229 5.759966 5.365112 44 H 4.097840 2.295509 6.132932 3.359039 2.079503 45 H 3.530040 3.835351 6.740262 2.708674 2.046900 46 H 4.207509 4.673701 5.548242 2.578856 5.132329 47 H 3.481085 4.402426 6.595629 3.916700 5.940372 48 H 4.618613 3.531018 4.882532 3.302996 5.218967 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470692 6.433664 0.000000 9 N 9.213576 11.324247 7.629219 0.000000 10 C 1.319479 1.359539 5.757506 10.016198 0.000000 11 C 2.201929 1.320056 5.656246 11.365695 2.088283 12 C 2.433889 3.602150 3.346990 10.005366 3.473433 13 C 3.282261 4.361560 2.971122 10.019755 4.255464 14 C 4.613234 5.856036 2.478041 10.050361 5.709912 15 C 5.706736 6.850634 3.165550 10.352506 6.719636 16 C 4.741004 6.423306 1.301393 8.886039 6.000166 17 C 6.087783 8.068873 2.308038 7.753327 7.405061 18 C 5.291381 7.393424 1.381205 6.860457 6.598317 19 C 8.286336 10.449367 6.488661 1.157800 9.171150 20 C 5.678533 7.904942 2.466499 5.386240 6.910506 21 C 6.593761 8.840108 3.731542 4.830829 7.790126 22 C 7.315465 9.569782 4.876907 3.508050 8.409540 23 C 7.228499 9.448539 5.082840 2.596128 8.228989 24 C 6.402901 8.578028 4.250881 3.509153 7.398211 25 C 5.572195 7.763751 2.869477 4.832730 6.694429 26 C 3.974799 4.258986 4.436163 11.377575 4.571697 27 C 4.318637 4.307263 5.220211 11.593877 4.644890 28 C 5.384479 4.840118 6.568737 12.923465 5.462044 29 C 6.077307 5.305182 7.225929 13.985100 6.143844 30 C 5.838439 5.262106 6.684975 13.814213 6.087957 31 C 4.854501 4.757403 5.348727 12.572530 5.350183 32 H 2.099379 2.151779 6.388362 9.748099 1.080648 33 H 3.230186 2.150226 6.131344 12.296006 3.149486 34 H 3.196830 4.953843 1.989101 8.185385 4.315625 35 H 5.108315 6.105187 3.321276 10.944459 6.143885 36 H 6.963863 8.968256 3.350659 7.705474 8.270246 37 H 6.962615 9.159879 4.068340 5.637022 8.184431 38 H 8.148793 10.386738 5.836382 3.486445 9.215120 39 H 6.656545 8.724279 4.893689 3.488569 7.530093 40 H 5.151354 7.234438 2.520584 5.648860 6.243797 41 H 4.115249 4.381577 4.989542 10.819228 4.448711 42 H 7.014210 6.012417 8.301161 14.995923 6.952502 43 H 6.635121 5.943199 7.431672 14.705197 6.862554 44 H 3.262832 3.973287 4.035718 10.906538 4.128598 45 H 2.517043 4.195414 2.730780 9.136765 3.752602 46 H 5.578979 6.864223 2.969668 9.615386 6.578041 47 H 6.621076 7.852117 3.465572 10.532046 7.696637 48 H 6.030022 6.830240 4.170471 11.310919 6.892773 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337449 1.550170 0.000000 14 C 4.755684 2.547986 1.560059 0.000000 15 C 5.825999 3.914212 2.550751 1.534577 0.000000 16 C 5.433956 2.956609 2.519085 1.506594 2.483368 17 C 7.215279 4.762297 4.811552 3.914158 4.678274 18 C 6.676616 4.354642 4.269939 3.670101 4.345209 19 C 10.405459 8.932845 8.939947 8.923901 9.256573 20 C 7.401344 5.332682 5.288850 4.937123 5.476658 21 C 8.389571 6.364577 6.525111 6.143604 6.766530 22 C 9.275329 7.444699 7.595364 7.343216 7.880848 23 C 9.276365 7.635772 7.630916 7.538009 7.919858 24 C 8.393882 6.804091 6.610713 6.600955 6.860509 25 C 7.410537 5.606962 5.353562 5.237971 5.549783 26 C 3.204846 2.506217 1.524008 2.531158 3.007448 27 C 3.585786 3.567374 2.536667 3.624135 3.676918 28 C 4.216072 4.697445 3.806866 4.769539 4.686275 29 C 4.522020 5.053060 4.347782 5.121565 5.140125 30 C 4.220710 4.367318 3.843092 4.414622 4.682517 31 C 3.565558 3.090521 2.553927 3.112111 3.645301 32 H 3.131690 4.459109 5.181259 6.615909 7.564957 33 H 1.081526 2.858230 3.533795 4.812074 5.838700 34 H 4.330546 2.639188 1.931183 2.516927 3.080894 35 H 4.882067 2.764155 2.165462 1.093078 2.160175 36 H 8.138578 5.719223 5.869589 4.950120 5.679296 37 H 8.625020 6.510568 6.806977 6.303870 7.043739 38 H 10.114009 8.304072 8.555259 8.274765 8.862246 39 H 8.648610 7.269357 6.960592 7.081617 7.203324 40 H 6.857425 5.126958 4.641912 4.613485 4.772128 41 H 3.893027 3.818182 2.738816 3.875529 3.820455 42 H 5.345610 6.097973 5.430693 6.173529 6.109570 43 H 4.877140 5.043946 4.688095 5.085039 5.399739 44 H 2.739814 1.091309 2.188557 2.812832 4.236302 45 H 3.312783 1.091497 2.178737 2.764241 4.187531 46 H 5.995615 4.196729 2.768770 2.164384 1.091919 47 H 6.786051 4.711301 3.502285 2.170087 1.092080 48 H 5.787712 4.240021 2.811281 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737537 6.609163 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228441 0.000000 21 C 4.715905 3.024818 2.502026 3.721408 1.400894 22 C 5.973021 4.402658 3.774264 2.455101 2.421011 23 C 6.315638 5.195995 4.264347 1.438328 2.790114 24 C 5.539664 4.938893 3.764967 2.455422 2.420930 25 C 4.155425 3.758402 2.487088 3.722704 1.400266 26 C 3.861097 6.236583 5.760363 10.324586 6.780057 27 C 4.887741 7.254511 6.588929 10.604581 7.422736 28 C 6.137822 8.539377 7.938891 11.952578 8.804188 29 C 6.574854 8.973960 8.562235 12.974732 9.576887 30 C 5.853879 8.177501 7.947015 12.754516 9.093683 31 C 4.505686 6.812045 6.585290 11.493601 7.752663 32 H 6.794382 8.027901 7.129934 8.996349 7.234676 33 H 5.689546 7.596745 7.198243 11.304571 8.074359 34 H 2.498514 4.254646 3.238601 7.131607 3.837383 35 H 2.120639 4.258131 4.328280 9.804370 5.703436 36 H 3.489110 1.079825 2.209507 6.601056 2.936011 37 H 4.817911 2.735736 2.724553 4.588808 2.160536 38 H 6.862119 5.069349 4.649797 2.672808 3.405716 39 H 6.185194 5.879157 4.636420 2.673509 3.405666 40 H 3.775455 4.026351 2.685159 4.598348 2.150295 41 H 4.926457 7.183800 6.342029 9.873603 6.990627 42 H 7.640131 10.040747 9.640469 14.000261 10.650486 43 H 6.487055 8.716791 8.629858 13.627474 9.850507 44 H 3.345127 5.071561 4.942251 9.817332 6.063208 45 H 2.569436 3.921457 3.503299 8.052645 4.427162 46 H 2.756637 4.792195 4.175583 8.556151 5.070443 47 H 2.695591 4.495188 4.396659 9.427693 5.582080 48 H 3.437607 5.711949 5.399999 10.231254 6.522196 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428474 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039693 9.088887 9.052711 7.960450 6.744964 27 C 8.742982 9.662096 9.429794 8.224151 7.130925 28 C 10.124844 11.048127 10.798524 9.574738 8.501743 29 C 10.856415 11.878737 11.758060 10.592758 9.439715 30 C 10.305037 11.424543 11.465020 10.395862 9.157468 31 C 8.941633 10.082120 10.177892 9.157434 7.889936 32 H 8.031627 8.485525 8.196302 7.411115 6.896029 33 H 9.086026 10.059196 10.122931 9.227787 8.162450 34 H 5.161039 6.046580 5.877833 4.761863 3.580768 35 H 6.797576 8.069322 8.395013 7.546215 6.170063 36 H 2.925185 4.245390 5.260725 5.278618 4.282390 37 H 1.084724 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875633 39 H 3.875114 3.408974 2.155312 1.084138 2.150646 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332251 9.136737 8.770693 7.509949 6.517909 42 H 11.935837 12.948631 12.801990 11.617402 10.484475 43 H 11.011471 12.183010 12.309357 11.289499 10.019141 44 H 7.008704 8.169504 8.490006 7.733571 6.498932 45 H 5.361556 6.453511 6.740567 6.028571 4.845797 46 H 6.427423 7.413053 7.282429 6.126848 4.895360 47 H 6.781943 7.935319 8.076679 7.110713 5.798489 48 H 7.826852 8.927774 8.917593 7.806790 6.524812 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540762 5.471671 6.257569 7.030361 7.084589 33 H 3.038490 3.522528 3.890540 3.874913 3.430514 34 H 3.200153 3.616441 5.002471 5.883955 5.639437 35 H 2.741851 4.021304 4.968893 5.020341 4.064573 36 H 7.287545 8.328407 9.606746 10.007806 9.164814 37 H 8.326323 9.168251 10.531911 11.147198 10.472149 38 H 10.062368 10.680524 12.066674 12.865769 12.364954 39 H 8.198391 8.280128 9.582949 10.695546 10.638770 40 H 5.936260 6.206537 7.557968 8.548051 8.358912 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166664 1.083613 44 H 2.743354 3.986072 4.912564 4.963863 4.030669 45 H 3.457080 4.471206 5.688125 6.112649 5.416163 46 H 3.348607 3.696527 4.803850 5.520244 5.293114 47 H 4.008415 4.732341 5.658973 5.992657 5.437898 48 H 2.668313 3.178555 3.940595 4.284066 3.914612 31 32 33 34 35 31 C 0.000000 32 H 6.387113 0.000000 33 H 2.975625 4.164453 0.000000 34 H 4.435081 4.943885 4.908530 0.000000 35 H 2.795157 7.125469 4.727491 3.521263 0.000000 36 H 7.803593 8.848401 8.522557 5.294949 5.201030 37 H 9.090466 8.495928 9.251853 5.689613 6.804099 38 H 11.009082 9.252694 10.899706 7.070260 8.938488 39 H 9.472671 7.447832 9.512712 5.041719 8.089530 40 H 7.147458 6.504778 7.574887 2.790675 5.628692 41 H 3.371744 5.127954 4.106742 3.184374 4.515696 42 H 3.388299 7.790177 4.636838 6.936791 6.027319 43 H 2.134360 7.878993 3.949442 6.557289 4.532514 44 H 2.796467 5.164343 2.700427 3.627725 2.583768 45 H 4.097982 4.600120 3.801252 2.521765 3.093849 46 H 4.290371 7.312723 6.170772 2.632699 3.062786 47 H 4.443588 8.541654 6.760780 3.904560 2.515623 48 H 3.114271 7.776403 5.645529 3.731954 2.484141 36 37 38 39 40 36 H 0.000000 37 H 2.306182 0.000000 38 H 4.709970 2.464869 0.000000 39 H 6.292948 4.959580 4.301173 0.000000 40 H 4.751897 4.297531 4.959421 2.479880 0.000000 41 H 8.260565 8.870293 10.178175 7.461150 5.545990 42 H 11.070018 12.230299 13.939944 11.681336 9.573533 43 H 9.652066 11.092712 13.090086 11.586792 9.265039 44 H 5.958059 7.006990 8.971783 8.262559 6.071559 45 H 4.827699 5.469921 7.274711 6.601214 4.537725 46 H 5.805236 6.863070 8.440592 6.354962 4.010067 47 H 5.388752 6.970712 8.869184 7.527303 5.132166 48 H 6.710781 8.106392 9.919721 8.072603 5.681676 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479967 5.961033 4.502690 0.000000 45 H 4.552124 7.167962 6.064809 1.778415 0.000000 46 H 3.525004 6.483680 6.129885 4.755640 4.375148 47 H 4.897453 6.913620 6.022627 4.918739 4.847408 48 H 3.518060 5.187043 4.626114 4.443809 4.750874 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361367 0.0722606 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9204694868 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000038 0.000013 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. B after Tr= -0.000046 0.000026 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1531. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1278 224. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1531. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 2787 2668. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 -0.000000078 -0.000003545 -0.000001587 2 9 -0.000001075 -0.000001479 -0.000000295 3 9 0.000001224 0.000003474 0.000001215 4 8 0.000000414 0.000000941 0.000000291 5 7 -0.000002153 0.000000492 0.000001058 6 7 -0.000002386 0.000001563 0.000001414 7 7 -0.000003433 0.000002393 0.000002191 8 7 0.000000650 -0.000000826 -0.000000631 9 7 0.000001195 0.000001166 0.000000118 10 6 -0.000003019 0.000002591 0.000002005 11 6 -0.000002709 0.000001695 0.000001505 12 6 -0.000001490 -0.000000049 0.000000465 13 6 0.000000039 -0.000000172 0.000000104 14 6 0.000000703 -0.000001141 -0.000000782 15 6 0.000002015 -0.000000930 -0.000001085 16 6 0.000000491 -0.000002006 -0.000000864 17 6 0.000000067 -0.000002960 -0.000001305 18 6 0.000000477 -0.000001836 -0.000001151 19 6 0.000001077 0.000000825 0.000000024 20 6 0.000000604 -0.000001113 -0.000000693 21 6 -0.000000012 -0.000001886 -0.000000773 22 6 0.000000238 -0.000001132 -0.000000635 23 6 0.000001031 -0.000000032 -0.000000256 24 6 0.000001340 0.000000742 -0.000000076 25 6 0.000001369 0.000000239 -0.000000359 26 6 0.000000076 0.000000592 0.000000229 27 6 0.000000707 0.000001705 0.000000562 28 6 0.000000936 0.000002204 0.000000562 29 6 0.000000199 0.000001502 0.000000633 30 6 -0.000000306 0.000000205 0.000000272 31 6 -0.000000422 -0.000000120 -0.000000066 32 1 -0.000003205 0.000003304 0.000002500 33 1 -0.000002867 0.000000972 0.000001296 34 1 0.000000615 0.000000712 0.000000117 35 1 0.000000270 -0.000001789 -0.000000946 36 1 -0.000000075 -0.000003853 -0.000001693 37 1 -0.000000502 -0.000002735 -0.000001091 38 1 -0.000000187 -0.000001680 -0.000000676 39 1 0.000001971 0.000001694 0.000000144 40 1 0.000001647 0.000000596 -0.000000257 41 1 0.000001093 0.000002385 0.000000778 42 1 0.000000372 0.000001875 0.000000748 43 1 -0.000000747 -0.000000390 0.000000085 44 1 -0.000002137 -0.000001021 0.000000193 45 1 -0.000001670 -0.000000639 0.000000274 46 1 0.000002653 -0.000000149 -0.000000911 47 1 0.000002677 -0.000001789 -0.000001620 48 1 0.000002322 -0.000000596 -0.000001029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003853 RMS 0.000001448 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 0.000000063 Search for a local minimum. Step number 155 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 155 DE= 1.77D-11 DEPred=-4.16D-11 R=-4.26D-01 Trust test=-4.26D-01 RLast= 1.74D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00204 0.00307 0.00342 0.00554 0.00700 Eigenvalues --- 0.00862 0.01022 0.01317 0.01495 0.01648 Eigenvalues --- 0.01750 0.01832 0.01930 0.02101 0.02112 Eigenvalues --- 0.02153 0.02162 0.02195 0.02200 0.02205 Eigenvalues --- 0.02212 0.02220 0.02227 0.02234 0.02243 Eigenvalues --- 0.02268 0.02276 0.02287 0.02338 0.02474 Eigenvalues --- 0.02491 0.02807 0.03203 0.03739 0.04586 Eigenvalues --- 0.04886 0.05168 0.05396 0.05508 0.05599 Eigenvalues --- 0.05668 0.06044 0.06678 0.06824 0.07035 Eigenvalues --- 0.07976 0.08247 0.08717 0.09532 0.12767 Eigenvalues --- 0.15027 0.15688 0.15949 0.15984 0.15987 Eigenvalues --- 0.16002 0.16005 0.16005 0.16012 0.16014 Eigenvalues --- 0.16048 0.16089 0.16276 0.17225 0.17754 Eigenvalues --- 0.18969 0.20197 0.21973 0.22034 0.22218 Eigenvalues --- 0.22971 0.22995 0.23458 0.23813 0.24209 Eigenvalues --- 0.24499 0.24660 0.24961 0.24975 0.25001 Eigenvalues --- 0.25176 0.25733 0.25913 0.26423 0.28041 Eigenvalues --- 0.29380 0.29564 0.30240 0.31245 0.31700 Eigenvalues --- 0.33340 0.34317 0.34531 0.34644 0.34686 Eigenvalues --- 0.34770 0.35022 0.35045 0.35456 0.35492 Eigenvalues --- 0.35517 0.35549 0.35571 0.35601 0.35704 Eigenvalues --- 0.35759 0.35879 0.36119 0.36500 0.38192 Eigenvalues --- 0.38528 0.39954 0.40565 0.42587 0.42705 Eigenvalues --- 0.43315 0.44137 0.45838 0.46290 0.46714 Eigenvalues --- 0.46977 0.47136 0.47388 0.47807 0.47862 Eigenvalues --- 0.48120 0.49497 0.50525 0.52619 0.52842 Eigenvalues --- 0.53515 0.54115 0.54491 0.56867 0.60117 Eigenvalues --- 0.65158 0.68757 1.31058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-9.82342537D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.43385 0.56615 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002263 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 0.00000 0.00000 3.27811 R2 3.24509 0.00000 0.00000 0.00000 0.00000 3.24509 R3 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R4 2.53827 -0.00000 -0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 -0.00000 -0.00000 0.00000 -0.00000 2.65472 R6 1.84069 -0.00000 0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 -0.00000 -0.00000 0.00000 -0.00000 2.54744 R8 2.54279 0.00000 0.00000 -0.00000 0.00000 2.54279 R9 2.73856 -0.00000 -0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 -0.00000 0.00000 -0.00000 0.00000 2.49345 R11 2.56916 -0.00000 -0.00000 0.00000 -0.00000 2.56916 R12 2.49454 -0.00000 -0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 -0.00000 -0.00000 0.00000 -0.00000 2.45928 R14 2.61010 -0.00000 0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 -0.00000 -0.00000 -0.00000 -0.00000 2.18792 R16 2.04213 -0.00000 -0.00000 0.00000 0.00000 2.04213 R17 2.04379 0.00000 0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 0.00000 0.00000 -0.00000 0.00000 2.92940 R19 2.06227 0.00000 -0.00000 0.00000 0.00000 2.06227 R20 2.06263 0.00000 -0.00000 0.00000 0.00000 2.06263 R21 2.94809 -0.00000 -0.00000 0.00000 -0.00000 2.94808 R22 2.87996 0.00000 0.00000 0.00000 0.00000 2.87996 R23 2.89993 -0.00000 0.00000 -0.00000 0.00000 2.89993 R24 2.84705 0.00000 0.00000 0.00000 0.00000 2.84705 R25 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 R26 2.06343 0.00000 0.00000 -0.00000 0.00000 2.06343 R27 2.06373 -0.00000 -0.00000 0.00000 0.00000 2.06373 R28 2.06416 0.00000 -0.00000 0.00000 -0.00000 2.06416 R29 2.58320 0.00000 -0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 0.00000 0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 -0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -0.00022 D98 -3.13421 0.00000 0.00000 0.00000 0.00000 -3.13421 D99 3.13808 -0.00000 -0.00000 -0.00000 -0.00000 3.13807 D100 0.00408 0.00000 0.00000 0.00000 0.00000 0.00408 D101 -3.11013 -0.00000 0.00000 -0.00000 -0.00000 -3.11013 D102 0.02546 -0.00000 0.00000 -0.00000 -0.00000 0.02546 D103 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D104 3.13583 0.00000 -0.00000 -0.00000 -0.00000 3.13583 D105 -0.02050 -0.00000 -0.00000 0.00000 -0.00000 -0.02050 D106 3.10838 0.00000 -0.00000 0.00000 0.00000 3.10838 D107 -3.13041 -0.00000 -0.00000 0.00000 -0.00000 -3.13041 D108 -0.00154 -0.00000 -0.00000 0.00000 0.00000 -0.00154 D109 3.14065 0.00000 -0.00000 0.00000 -0.00000 3.14065 D110 0.00121 0.00000 -0.00000 0.00000 -0.00000 0.00121 D111 0.00507 0.00000 0.00000 0.00000 0.00000 0.00507 D112 -3.13437 0.00000 0.00000 -0.00000 0.00000 -3.13437 D113 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D114 -0.00006 0.00000 0.00000 -0.00000 0.00000 -0.00006 D115 -0.00135 -0.00000 -0.00000 0.00000 0.00000 -0.00135 D116 3.13938 -0.00000 -0.00000 0.00000 0.00000 3.13938 D117 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 3.14050 0.00000 0.00000 -0.00000 0.00000 3.14050 D119 -3.14066 -0.00000 0.00000 0.00000 0.00000 -3.14066 D120 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D121 3.13044 0.00000 -0.00000 0.00000 0.00000 3.13044 D122 0.00140 0.00000 0.00000 -0.00000 -0.00000 0.00140 D123 -0.01003 0.00000 -0.00000 0.00000 0.00000 -0.01003 D124 -3.13907 -0.00000 0.00000 -0.00000 -0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.975844D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963073 7.943598 6.660921 2 9 0 -2.017618 10.800398 2.891147 3 9 0 2.343909 9.541018 -0.062686 4 8 0 1.107461 8.410655 4.434434 5 7 0 1.136169 11.165358 5.059632 6 7 0 2.178875 10.894556 5.869979 7 7 0 2.712440 12.542355 4.419271 8 7 0 -0.481844 7.355706 6.489846 9 7 0 3.710814 4.230087 12.044764 10 6 0 3.096956 11.744482 5.450723 11 6 0 1.473365 12.143674 4.199514 12 6 0 -0.086382 10.390967 5.135932 13 6 0 -0.045357 9.171863 4.179309 14 6 0 -1.329333 8.305122 4.363565 15 6 0 -1.300564 7.076333 3.444774 16 6 0 -1.461625 7.858338 5.796293 17 6 0 -2.194862 7.254220 8.033319 18 6 0 -0.875568 7.013290 7.768696 19 6 0 2.937374 4.703030 11.324614 20 6 0 0.107867 6.426485 8.697198 21 6 0 -0.142417 6.376761 10.074656 22 6 0 0.779870 5.809652 10.939791 23 6 0 1.975710 5.289875 10.430408 24 6 0 2.242100 5.342181 9.058079 25 6 0 1.310308 5.908365 8.200778 26 6 0 0.057525 9.665802 2.741241 27 6 0 1.171722 9.358321 1.961511 28 6 0 1.260257 9.850197 0.668260 29 6 0 0.278750 10.647985 0.102641 30 6 0 -0.837666 10.960993 0.871649 31 6 0 -0.925916 10.468066 2.162624 32 1 0 4.074910 11.795122 5.907717 33 1 0 0.791971 12.527166 3.452296 34 1 0 0.984169 7.984354 5.301523 35 1 0 -2.195672 8.924094 4.116279 36 1 0 -2.751520 7.048797 8.935514 37 1 0 -1.056123 6.799162 10.478813 38 1 0 0.585210 5.774230 12.005613 39 1 0 3.171183 4.938531 8.671781 40 1 0 1.505900 5.946663 7.135453 41 1 0 1.964076 8.743449 2.368300 42 1 0 0.391086 11.011760 -0.911538 43 1 0 -1.638639 11.581032 0.486669 44 1 0 -0.933298 11.037683 4.900459 45 1 0 -0.173290 10.049969 6.169147 46 1 0 -0.411244 6.478191 3.653640 47 1 0 -2.187180 6.460191 3.608844 48 1 0 -1.280143 7.382881 2.396566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823524 0.000000 3 F 8.713363 5.416095 0.000000 4 O 4.663114 4.225958 4.799022 0.000000 5 N 5.454141 3.844724 5.507745 2.824904 0.000000 6 N 5.981084 5.147121 6.087348 3.062430 1.348047 7 N 7.641008 5.267166 5.406642 4.432509 2.188793 8 N 2.555657 5.212977 7.462984 2.804197 4.379146 9 N 9.344340 12.640119 13.291529 9.064861 10.174421 10 C 7.255016 5.796689 5.984982 4.013146 2.081592 11 C 6.586436 3.962724 5.069321 3.758258 1.345588 12 C 4.073151 2.989376 5.801237 2.416402 1.449184 13 C 4.022450 2.863792 4.882559 1.404818 2.478910 14 C 2.842121 2.977944 5.883183 2.440107 3.839812 15 C 3.722860 3.832666 5.626645 2.925479 5.026486 16 C 1.734704 4.171897 7.186177 2.959715 4.269378 17 C 1.717227 6.248898 9.559037 5.019427 5.935957 18 C 2.539747 6.279885 8.836571 4.123389 5.350307 19 C 8.189419 11.526196 12.386643 8.035524 9.179108 20 C 3.984813 7.573575 9.562205 4.807003 6.061865 21 C 4.697305 8.642207 10.906880 6.124624 7.050951 22 C 6.072239 9.874926 11.722790 7.013715 7.961583 23 C 6.755950 10.156426 11.327524 6.815044 8.004459 24 C 6.293455 9.271914 10.041362 5.664012 7.149829 25 C 4.977461 7.949796 9.085666 4.526361 6.126426 26 C 5.239646 2.369810 3.620100 2.354710 2.964300 27 C 6.417354 3.621561 2.346225 2.649066 3.586782 28 C 7.575198 4.072908 1.343195 4.034811 4.585760 29 C 7.799626 3.615565 2.348954 4.945386 5.057134 30 C 6.865690 2.344451 3.607177 4.793869 4.634327 31 C 5.545956 1.353885 4.062410 3.678136 3.623682 32 H 8.058210 6.870813 6.612341 4.736130 3.122827 33 H 6.738302 3.345207 4.866281 4.243794 2.134601 34 H 4.174966 4.769774 5.748637 0.974052 3.193807 35 H 2.832927 2.247925 6.200979 3.357905 4.124845 36 H 2.453405 7.151747 10.636830 6.083264 6.861681 37 H 4.418427 8.631746 11.410574 6.619103 7.296392 38 H 6.772165 10.728960 12.764229 8.034067 8.809908 39 H 7.120610 9.731437 9.907481 5.854033 7.480794 40 H 4.917789 7.347657 8.089181 3.677705 5.628545 41 H 6.583551 4.512016 2.586519 2.261294 3.714073 42 H 8.832108 4.506323 2.587884 5.988185 6.019436 43 H 7.287417 2.556273 4.508229 5.759966 5.365104 44 H 4.097874 2.295515 6.132935 3.359040 2.079503 45 H 3.530089 3.835358 6.740257 2.708672 2.046900 46 H 4.207492 4.673682 5.548230 2.578860 5.132332 47 H 3.481046 4.402412 6.595634 3.916704 5.940373 48 H 4.618591 3.530991 4.882543 3.303011 5.218967 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470695 6.433666 0.000000 9 N 9.213574 11.324252 7.629219 0.000000 10 C 1.319479 1.359539 5.757512 10.016203 0.000000 11 C 2.201929 1.320056 5.656244 11.365693 2.088283 12 C 2.433889 3.602149 3.346981 10.005353 3.473433 13 C 3.282261 4.361564 2.971115 10.019748 4.255466 14 C 4.613239 5.856038 2.478043 10.050363 5.709917 15 C 5.706745 6.850638 3.165566 10.352528 6.719645 16 C 4.741022 6.423319 1.301393 8.886040 6.000183 17 C 6.087829 8.068912 2.308038 7.753326 7.405106 18 C 5.291406 7.393444 1.381205 6.860457 6.598343 19 C 8.286336 10.449372 6.488661 1.157800 9.171156 20 C 5.678548 7.904956 2.466499 5.386240 6.910525 21 C 6.593799 8.840144 3.731543 4.830830 7.790169 22 C 7.315494 9.569812 4.876907 3.508051 8.409576 23 C 7.228502 9.448546 5.082840 2.596128 8.228999 24 C 6.402879 8.578011 4.250880 3.509153 7.398193 25 C 5.572175 7.763735 2.869476 4.832730 6.694414 26 C 3.974790 4.258981 4.436158 11.377568 4.571690 27 C 4.318622 4.307258 5.220208 11.593868 4.644878 28 C 5.384461 4.840107 6.568733 12.923455 5.462026 29 C 6.077290 5.305166 7.225925 13.985091 6.143824 30 C 5.838427 5.262089 6.684971 13.814205 6.087941 31 C 4.854493 4.757391 5.348722 12.572523 5.350172 32 H 2.099379 2.151779 6.388371 9.748110 1.080648 33 H 3.230186 2.150226 6.131338 12.296001 3.149486 34 H 3.196833 4.953854 1.989096 8.185377 4.315634 35 H 5.108311 6.105177 3.321274 10.944457 6.143879 36 H 6.963919 8.968305 3.350659 7.705473 8.270303 37 H 6.962673 9.159934 4.068341 5.637023 8.184495 38 H 8.148835 10.386781 5.836383 3.486446 9.215170 39 H 6.656501 8.724244 4.893689 3.488568 7.530053 40 H 5.151308 7.234400 2.520583 5.648859 6.243756 41 H 4.115234 4.381577 4.989538 10.819218 4.448702 42 H 7.014192 6.012398 8.301158 14.995914 6.952480 43 H 6.635110 5.943180 7.431668 14.705189 6.862537 44 H 3.262832 3.973284 4.035704 10.906522 4.128596 45 H 2.517044 4.195413 2.730770 9.136748 3.752602 46 H 5.578992 6.864232 2.969694 9.615419 6.578054 47 H 6.621085 7.852121 3.465587 10.532067 7.696646 48 H 6.030030 6.830244 4.170487 11.310945 6.892782 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337452 1.550170 0.000000 14 C 4.755682 2.547985 1.560059 0.000000 15 C 5.825999 3.914212 2.550752 1.534577 0.000000 16 C 5.433965 2.956617 2.519088 1.506595 2.483368 17 C 7.215311 4.762323 4.811561 3.914158 4.678264 18 C 6.676630 4.354649 4.269940 3.670102 4.345215 19 C 10.405458 8.932833 8.939940 8.923903 9.256595 20 C 7.401351 5.332679 5.288847 4.937124 5.476672 21 C 8.389597 6.364589 6.525116 6.143607 6.766538 22 C 9.275349 7.444704 7.595366 7.343218 7.880861 23 C 9.276365 7.635761 7.630910 7.538011 7.919879 24 C 8.393862 6.804066 6.610698 6.600956 6.860535 25 C 7.410518 5.606937 5.353546 5.237971 5.549808 26 C 3.204842 2.506216 1.524008 2.531158 3.007443 27 C 3.585783 3.567371 2.536667 3.624137 3.676920 28 C 4.216066 4.697442 3.806866 4.769540 4.686274 29 C 4.522009 5.053059 4.347782 5.121564 5.140116 30 C 4.220697 4.367318 3.843092 4.414620 4.682503 31 C 3.565548 3.090522 2.553928 3.112108 3.645288 32 H 3.131690 4.459109 5.181262 6.615916 7.564970 33 H 1.081526 2.858230 3.533797 4.812068 5.838693 34 H 4.330552 2.639183 1.931182 2.516932 3.080913 35 H 4.882055 2.764148 2.165460 1.093078 2.160175 36 H 8.138619 5.719256 5.869601 4.950119 5.679282 37 H 8.625063 6.510595 6.806990 6.303873 7.043740 38 H 10.114041 8.304084 8.555265 8.274768 8.862256 39 H 8.648575 7.269321 6.960570 7.081617 7.203355 40 H 6.857386 5.126918 4.641886 4.613484 4.772159 41 H 3.893029 3.818178 2.738815 3.875533 3.820464 42 H 5.345598 6.097972 5.430693 6.173528 6.109560 43 H 4.877125 5.043947 4.688095 5.085035 5.399722 44 H 2.739811 1.091309 2.188556 2.812825 4.236295 45 H 3.312782 1.091497 2.178737 2.764245 4.187537 46 H 5.995617 4.196730 2.768767 2.164384 1.091919 47 H 6.786049 4.711301 3.502286 2.170087 1.092080 48 H 5.787710 4.240021 2.811286 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737537 6.609163 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715906 3.024818 2.502025 3.721408 1.400894 22 C 5.973021 4.402657 3.774264 2.455101 2.421011 23 C 6.315639 5.195994 4.264347 1.438328 2.790114 24 C 5.539664 4.938893 3.764966 2.455422 2.420930 25 C 4.155424 3.758402 2.487088 3.722705 1.400266 26 C 3.861099 6.236591 5.760363 10.324578 6.780054 27 C 4.887742 7.254515 6.588928 10.604573 7.422731 28 C 6.137823 8.539382 7.938891 11.952570 8.804184 29 C 6.574855 8.973966 8.562235 12.974724 9.576883 30 C 5.853881 8.177510 7.947016 12.754509 9.093680 31 C 4.505688 6.812055 6.585291 11.493594 7.752661 32 H 6.794402 8.027952 7.129964 8.996361 7.234700 33 H 5.689549 7.596769 7.198251 11.304567 8.074361 34 H 2.498516 4.254650 3.238600 7.131600 3.837378 35 H 2.120639 4.258131 4.328279 9.804368 5.703434 36 H 3.489110 1.079825 2.209507 6.601056 2.936011 37 H 4.817912 2.735735 2.724552 4.588809 2.160536 38 H 6.862120 5.069348 4.649797 2.672808 3.405716 39 H 6.185193 5.879157 4.636420 2.673509 3.405666 40 H 3.775454 4.026351 2.685159 4.598348 2.150295 41 H 4.926458 7.183802 6.342027 9.873594 6.990621 42 H 7.640132 10.040753 9.640469 14.000252 10.650482 43 H 6.487056 8.716801 8.629859 13.627467 9.850504 44 H 3.345128 5.071582 4.942252 9.817316 6.063200 45 H 2.569450 3.921493 3.503309 8.052629 4.427158 46 H 2.756641 4.792192 4.175598 8.556184 5.070466 47 H 2.695586 4.495167 4.396660 9.427713 5.582090 48 H 3.437607 5.711939 5.400006 10.231280 6.522210 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791004 2.428474 1.398923 0.000000 25 C 2.416862 2.791649 2.407601 1.387000 0.000000 26 C 8.039698 9.088889 9.052705 7.960434 6.744949 27 C 8.742985 9.662097 9.429787 8.224134 7.130908 28 C 10.124848 11.048128 10.798516 9.574722 8.501727 29 C 10.856419 11.878738 11.758053 10.592742 9.439700 30 C 10.305042 11.424545 11.465014 10.395848 9.157454 31 C 8.941639 10.082123 10.177886 9.157420 7.889922 32 H 8.031678 8.485570 8.196317 7.411101 6.896017 33 H 9.086045 10.059210 10.122928 9.227767 8.162430 34 H 5.161041 6.046580 5.877826 4.761847 3.580750 35 H 6.797574 8.069319 8.395010 7.546212 6.170060 36 H 2.925184 4.245389 5.260724 5.278618 4.282391 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408798 3.875633 39 H 3.875114 3.408974 2.155312 1.084138 2.150646 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332253 9.136737 8.770684 7.509932 6.517891 42 H 11.935841 12.948633 12.801982 11.617386 10.484460 43 H 11.011477 12.183012 12.309351 11.289485 10.019127 44 H 7.008709 8.169503 8.489992 7.733544 6.498905 45 H 5.361568 6.453514 6.740553 6.028542 4.845768 46 H 6.427441 7.413076 7.282461 6.126885 4.895396 47 H 6.781943 7.935325 8.076697 7.110741 5.798516 48 H 7.826862 8.927788 8.917616 7.806819 6.524838 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540754 5.471658 6.257548 7.030339 7.084571 33 H 3.038489 3.522532 3.890541 3.874908 3.430503 34 H 3.200153 3.616441 5.002472 5.883955 5.639437 35 H 2.741853 4.021309 4.968898 5.020345 4.064575 36 H 7.287555 8.328412 9.606752 10.007814 9.164826 37 H 8.326335 9.168263 10.531922 11.147210 10.472162 38 H 10.062374 10.680529 12.066680 12.865775 12.364960 39 H 8.198369 8.280104 9.582925 10.695523 10.638749 40 H 5.936235 6.206510 7.557943 8.548028 8.358891 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166664 1.083613 44 H 2.743357 3.986073 4.912567 4.963868 4.030674 45 H 3.457080 4.471201 5.688122 6.112648 5.416165 46 H 3.348593 3.696516 4.803835 5.520224 5.293092 47 H 4.008414 4.732345 5.658975 5.992654 5.437890 48 H 2.668312 3.178566 3.940600 4.284058 3.914594 31 32 33 34 35 31 C 0.000000 32 H 6.387101 0.000000 33 H 2.975615 4.164453 0.000000 34 H 4.435081 4.943895 4.908535 0.000000 35 H 2.795157 7.125465 4.727474 3.521264 0.000000 36 H 7.803606 8.848463 8.522589 5.294953 5.201031 37 H 9.090480 8.496001 9.251887 5.689623 6.804098 38 H 11.009089 9.252755 10.899730 7.070264 8.938487 39 H 9.472651 7.447792 9.512678 5.041697 8.089527 40 H 7.147437 6.504738 7.574851 2.790643 5.628689 41 H 3.371744 5.127943 4.106749 3.184374 4.515702 42 H 3.388299 7.790151 4.636833 6.936791 6.027323 43 H 2.134360 7.878974 3.949428 6.557289 4.532514 44 H 2.796473 5.164342 2.700424 3.627719 2.583754 45 H 4.097985 4.600120 3.801251 2.521756 3.093847 46 H 4.290351 7.312741 6.170766 2.632721 3.062786 47 H 4.443580 8.541667 6.760772 3.904573 2.515627 48 H 3.114253 7.776416 5.645520 3.731978 2.484138 36 37 38 39 40 36 H 0.000000 37 H 2.306179 0.000000 38 H 4.709969 2.464869 0.000000 39 H 6.292948 4.959580 4.301173 0.000000 40 H 4.751899 4.297531 4.959421 2.479880 0.000000 41 H 8.260568 8.870303 10.178179 7.461125 5.545962 42 H 11.070026 12.230311 13.939950 11.681312 9.573510 43 H 9.652080 11.092726 13.090093 11.586771 9.265019 44 H 5.958088 7.007010 8.971790 8.262523 6.071521 45 H 4.827742 5.469951 7.274724 6.601173 4.537681 46 H 5.805228 6.863081 8.440613 6.355004 4.010111 47 H 5.388724 6.970701 8.869184 7.527340 5.132205 48 H 6.710767 8.106395 9.919732 8.072638 5.681708 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479967 5.961038 4.502697 0.000000 45 H 4.552117 7.167961 6.064813 1.778415 0.000000 46 H 3.525002 6.483659 6.129860 4.755634 4.375157 47 H 4.897463 6.913617 6.022615 4.918732 4.847414 48 H 3.518082 5.187034 4.626089 4.443800 4.750879 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361362 0.0722607 0.0650451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9201099524 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000019 -0.000011 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2386. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1358 255. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2386. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1355 715. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000097 -0.000003427 -0.000001550 2 9 -0.000001038 -0.000001379 -0.000000306 3 9 0.000001391 0.000003442 0.000001103 4 8 0.000000467 0.000000957 0.000000340 5 7 -0.000002264 0.000000749 0.000001069 6 7 -0.000002398 0.000001652 0.000001406 7 7 -0.000003080 0.000002431 0.000002007 8 7 0.000000663 -0.000001187 -0.000000717 9 7 0.000001229 0.000001224 0.000000206 10 6 -0.000002930 0.000002627 0.000002168 11 6 -0.000002933 0.000001458 0.000001697 12 6 -0.000001572 -0.000000335 0.000000358 13 6 -0.000000083 0.000000041 0.000000041 14 6 0.000000673 -0.000001217 -0.000000768 15 6 0.000002181 -0.000000930 -0.000001093 16 6 0.000000432 -0.000001576 -0.000001016 17 6 0.000000139 -0.000003015 -0.000001371 18 6 0.000000385 -0.000001793 -0.000000866 19 6 0.000001154 0.000000633 -0.000000044 20 6 0.000000547 -0.000001138 -0.000000655 21 6 0.000000075 -0.000001702 -0.000000858 22 6 0.000000167 -0.000001176 -0.000000563 23 6 0.000000853 0.000000120 -0.000000220 24 6 0.000001482 0.000000702 -0.000000208 25 6 0.000001239 0.000000069 -0.000000363 26 6 0.000000099 0.000000474 0.000000155 27 6 0.000000630 0.000001809 0.000000597 28 6 0.000000736 0.000002210 0.000000844 29 6 0.000000287 0.000001495 0.000000565 30 6 -0.000000371 0.000000259 0.000000171 31 6 -0.000000370 -0.000000302 0.000000095 32 1 -0.000003203 0.000003317 0.000002482 33 1 -0.000002844 0.000001004 0.000001324 34 1 0.000000547 0.000000660 0.000000050 35 1 0.000000204 -0.000001958 -0.000000932 36 1 -0.000000058 -0.000003804 -0.000001689 37 1 -0.000000472 -0.000002707 -0.000001072 38 1 -0.000000167 -0.000001636 -0.000000674 39 1 0.000001976 0.000001671 0.000000151 40 1 0.000001683 0.000000603 -0.000000250 41 1 0.000001064 0.000002403 0.000000725 42 1 0.000000346 0.000001885 0.000000724 43 1 -0.000000766 -0.000000384 0.000000057 44 1 -0.000002079 -0.000001016 0.000000181 45 1 -0.000001731 -0.000000655 0.000000205 46 1 0.000002633 -0.000000166 -0.000000894 47 1 0.000002669 -0.000001783 -0.000001635 48 1 0.000002313 -0.000000606 -0.000000977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003804 RMS 0.000001443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000291 RMS 0.000000052 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= -7.28D-11 DEPred=-3.98D-11 R= 1.83D+00 Trust test= 1.83D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00204 0.00307 0.00342 0.00554 0.00700 Eigenvalues --- 0.00862 0.01022 0.01317 0.01495 0.01648 Eigenvalues --- 0.01750 0.01832 0.01930 0.02101 0.02112 Eigenvalues --- 0.02153 0.02162 0.02195 0.02200 0.02205 Eigenvalues --- 0.02212 0.02220 0.02227 0.02234 0.02243 Eigenvalues --- 0.02268 0.02276 0.02287 0.02338 0.02474 Eigenvalues --- 0.02491 0.02807 0.03203 0.03739 0.04586 Eigenvalues --- 0.04886 0.05168 0.05396 0.05508 0.05599 Eigenvalues --- 0.05668 0.06044 0.06678 0.06824 0.07035 Eigenvalues --- 0.07976 0.08247 0.08717 0.09532 0.12767 Eigenvalues --- 0.15027 0.15688 0.15949 0.15984 0.15987 Eigenvalues --- 0.16002 0.16005 0.16005 0.16012 0.16014 Eigenvalues --- 0.16048 0.16089 0.16276 0.17225 0.17754 Eigenvalues --- 0.18969 0.20197 0.21973 0.22034 0.22218 Eigenvalues --- 0.22971 0.22995 0.23458 0.23813 0.24209 Eigenvalues --- 0.24499 0.24660 0.24961 0.24975 0.25001 Eigenvalues --- 0.25176 0.25733 0.25913 0.26423 0.28041 Eigenvalues --- 0.29380 0.29564 0.30240 0.31245 0.31700 Eigenvalues --- 0.33340 0.34317 0.34531 0.34644 0.34686 Eigenvalues --- 0.34770 0.35022 0.35045 0.35456 0.35492 Eigenvalues --- 0.35517 0.35549 0.35571 0.35601 0.35704 Eigenvalues --- 0.35759 0.35879 0.36119 0.36500 0.38192 Eigenvalues --- 0.38528 0.39954 0.40565 0.42587 0.42705 Eigenvalues --- 0.43315 0.44137 0.45838 0.46290 0.46714 Eigenvalues --- 0.46977 0.47136 0.47388 0.47807 0.47862 Eigenvalues --- 0.48120 0.49497 0.50525 0.52619 0.52842 Eigenvalues --- 0.53515 0.54115 0.54491 0.56867 0.60117 Eigenvalues --- 0.65158 0.68757 1.31058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-4.78305694D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04242957D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002407 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 -0.00000 0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 0.00000 0.00000 0.00000 0.00000 3.24509 R3 2.55847 0.00000 0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 -0.00000 0.00000 0.00000 0.00000 2.65472 R6 1.84069 -0.00000 0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 -0.00000 0.00000 0.00000 0.00000 2.54744 R8 2.54279 -0.00000 0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 0.00000 0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 -0.00000 0.00000 0.00000 0.00000 2.56916 R12 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 0.00000 0.00000 0.00000 0.00000 2.45928 R14 2.61010 0.00000 0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 R17 2.04379 0.00000 0.00000 0.00000 0.00000 2.04379 R18 2.92940 0.00000 0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 -0.00000 0.00000 0.00000 0.00000 2.06227 R20 2.06263 -0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.94808 -0.00000 0.00000 0.00000 0.00000 2.94809 R22 2.87996 0.00000 0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 -0.00000 0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 -0.00000 0.00000 -0.00000 -0.00000 2.84705 R25 2.06562 -0.00000 0.00000 -0.00000 -0.00000 2.06562 R26 2.06343 0.00000 0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R28 2.06416 -0.00000 0.00000 -0.00000 -0.00000 2.06416 R29 2.58320 -0.00000 0.00000 0.00000 0.00000 2.58320 R30 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 0.00000 0.00000 0.00000 0.00000 2.78605 R32 2.71805 0.00000 0.00000 0.00000 0.00000 2.71805 R33 2.64731 -0.00000 0.00000 -0.00000 -0.00000 2.64731 R34 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R35 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R37 2.64540 0.00000 0.00000 0.00000 0.00000 2.64540 R38 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R39 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R40 2.62105 0.00000 0.00000 0.00000 0.00000 2.62105 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63477 -0.00000 0.00000 -0.00000 -0.00000 2.63477 R44 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R45 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R46 2.04525 -0.00000 0.00000 -0.00000 -0.00000 2.04525 R47 2.61831 0.00000 0.00000 0.00000 0.00000 2.61831 R48 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61669 0.00000 0.00000 0.00000 0.00000 2.61670 R51 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 A1 1.56220 0.00000 0.00000 0.00000 0.00000 1.56221 A2 1.87019 -0.00000 0.00000 0.00000 0.00000 1.87019 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11010 0.00000 0.00000 -0.00000 -0.00000 2.11010 A5 2.25696 0.00000 0.00000 0.00000 0.00000 2.25696 A6 1.79034 0.00000 0.00000 0.00000 0.00000 1.79034 A7 1.78701 -0.00000 0.00000 -0.00000 -0.00000 1.78701 A8 1.95474 0.00000 0.00000 -0.00000 -0.00000 1.95473 A9 2.00678 -0.00000 0.00000 -0.00000 -0.00000 2.00678 A10 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A11 2.15231 0.00000 0.00000 -0.00000 -0.00000 2.15231 A12 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.14307 -0.00000 0.00000 0.00000 0.00000 2.14307 A14 2.21343 -0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94488 0.00000 0.00000 0.00000 0.00000 1.94488 A16 1.90357 -0.00000 0.00000 0.00000 0.00000 1.90357 A17 1.85871 -0.00000 0.00000 -0.00000 -0.00000 1.85871 A18 1.93203 -0.00000 0.00000 -0.00000 -0.00000 1.93203 A19 1.91832 -0.00000 0.00000 0.00000 0.00000 1.91832 A20 1.90455 0.00000 0.00000 -0.00000 -0.00000 1.90455 A21 1.91323 0.00000 0.00000 -0.00000 -0.00000 1.91323 A22 1.93146 -0.00000 0.00000 -0.00000 -0.00000 1.93146 A23 1.86668 -0.00000 0.00000 0.00000 0.00000 1.86668 A24 1.92012 -0.00000 0.00000 0.00000 0.00000 1.92012 A25 1.90626 0.00000 0.00000 0.00000 0.00000 1.90626 A26 1.92525 0.00000 0.00000 0.00000 0.00000 1.92525 A27 1.93770 0.00000 0.00000 -0.00000 -0.00000 1.93770 A28 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92767 A29 1.88702 -0.00000 0.00000 0.00000 0.00000 1.88702 A30 1.91087 0.00000 0.00000 0.00000 0.00000 1.91087 A31 1.91011 -0.00000 0.00000 0.00000 0.00000 1.91011 A32 1.88964 0.00000 0.00000 0.00000 0.00000 1.88964 A33 1.91705 -0.00000 0.00000 0.00000 0.00000 1.91705 A34 1.92474 0.00000 0.00000 -0.00000 -0.00000 1.92474 A35 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A36 1.90015 0.00000 0.00000 -0.00000 -0.00000 1.90015 A37 1.89871 0.00000 0.00000 -0.00000 -0.00000 1.89871 A38 1.89408 0.00000 0.00000 0.00000 0.00000 1.89408 A39 1.98777 -0.00000 0.00000 0.00000 0.00000 1.98777 A40 2.13580 0.00000 0.00000 0.00000 0.00000 2.13580 A41 2.15944 -0.00000 0.00000 -0.00000 -0.00000 2.15943 A42 1.92602 -0.00000 0.00000 -0.00000 -0.00000 1.92602 A43 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A44 2.24687 -0.00000 0.00000 -0.00000 -0.00000 2.24687 A45 1.99397 -0.00000 0.00000 0.00000 0.00000 1.99397 A46 2.08477 -0.00000 0.00000 -0.00000 -0.00000 2.08477 A47 2.20435 0.00000 0.00000 -0.00000 -0.00000 2.20435 A48 2.11087 0.00000 0.00000 0.00000 0.00000 2.11087 A49 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A50 2.08159 0.00000 0.00000 0.00000 0.00000 2.08159 A51 2.10532 0.00000 0.00000 -0.00000 -0.00000 2.10532 A52 2.09789 -0.00000 0.00000 0.00000 0.00000 2.09789 A53 2.07982 -0.00000 0.00000 0.00000 0.00000 2.07982 A54 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A55 2.10323 0.00000 0.00000 0.00000 0.00000 2.10323 A56 2.09327 -0.00000 0.00000 0.00000 0.00000 2.09327 A57 2.09026 0.00000 0.00000 0.00000 0.00000 2.09026 A58 2.09188 -0.00000 0.00000 -0.00000 -0.00000 2.09188 A59 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A60 2.08712 -0.00000 0.00000 -0.00000 -0.00000 2.08711 A61 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A62 2.10304 0.00000 0.00000 0.00000 0.00000 2.10304 A63 2.10460 0.00000 0.00000 0.00000 0.00000 2.10460 A64 2.08331 -0.00000 0.00000 -0.00000 -0.00000 2.08331 A65 2.09525 -0.00000 0.00000 0.00000 0.00000 2.09525 A66 2.10619 0.00000 0.00000 0.00000 0.00000 2.10619 A67 2.12969 -0.00000 0.00000 -0.00000 -0.00000 2.12969 A68 2.04686 -0.00000 0.00000 0.00000 0.00000 2.04686 A69 2.08798 0.00000 0.00000 -0.00000 -0.00000 2.08798 A70 2.09456 -0.00000 0.00000 0.00000 0.00000 2.09456 A71 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A72 2.06855 -0.00000 0.00000 -0.00000 -0.00000 2.06855 A73 2.07361 -0.00000 0.00000 -0.00000 -0.00000 2.07361 A74 2.14102 0.00000 0.00000 0.00000 0.00000 2.14102 A75 2.06273 -0.00000 0.00000 -0.00000 -0.00000 2.06273 A76 2.09680 0.00000 0.00000 0.00000 0.00000 2.09680 A77 2.12366 0.00000 0.00000 -0.00000 -0.00000 2.12366 A78 2.07872 -0.00000 0.00000 -0.00000 -0.00000 2.07872 A79 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A80 2.08038 0.00000 0.00000 0.00000 0.00000 2.08038 A81 2.07886 0.00000 0.00000 -0.00000 -0.00000 2.07886 A82 2.05521 -0.00000 0.00000 -0.00000 -0.00000 2.05521 A83 2.14905 0.00000 0.00000 0.00000 0.00000 2.14905 A84 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 A85 3.14239 -0.00000 0.00000 -0.00000 -0.00000 3.14239 D1 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D2 3.12117 0.00000 0.00000 0.00001 0.00001 3.12118 D3 0.00725 -0.00000 0.00000 -0.00000 -0.00000 0.00725 D4 -3.11190 -0.00000 0.00000 -0.00000 -0.00000 -3.11190 D5 1.22208 -0.00000 0.00000 0.00001 0.00001 1.22209 D6 -0.89884 0.00000 0.00000 0.00001 0.00001 -0.89883 D7 -2.99643 0.00000 0.00000 0.00001 0.00001 -2.99642 D8 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00661 D9 3.08373 0.00000 0.00000 -0.00000 -0.00000 3.08372 D10 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D11 3.14142 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1.32669 -0.00000 0.00000 -0.00003 -0.00003 1.32666 D67 0.28835 -0.00000 0.00000 -0.00003 -0.00003 0.28832 D68 -2.87522 -0.00000 0.00000 -0.00003 -0.00003 -2.87525 D69 -0.01256 0.00000 0.00000 0.00000 0.00000 -0.01256 D70 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13984 D71 3.10435 0.00000 0.00000 -0.00000 -0.00000 3.10435 D72 -0.02294 0.00000 0.00000 0.00000 0.00000 -0.02294 D73 2.85947 -0.00000 0.00000 0.00000 0.00000 2.85947 D74 -0.28354 -0.00000 0.00000 0.00000 0.00000 -0.28353 D75 -0.29710 -0.00000 0.00000 0.00000 0.00000 -0.29710 D76 2.84308 -0.00000 0.00000 0.00000 0.00000 2.84308 D77 3.12846 -0.00000 0.00000 -0.00000 -0.00000 3.12846 D78 -0.03199 -0.00000 0.00000 0.00000 0.00000 -0.03199 D79 -0.01173 -0.00000 0.00000 -0.00000 -0.00000 -0.01173 D80 3.11100 -0.00000 0.00000 0.00000 0.00000 3.11100 D81 -3.13189 0.00000 0.00000 -0.00000 -0.00000 -3.13189 D82 0.00216 0.00000 0.00000 0.00000 0.00000 0.00216 D83 0.00832 0.00000 0.00000 -0.00000 -0.00000 0.00832 D84 -3.14082 0.00000 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0.02546 D103 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D104 3.13583 -0.00000 0.00000 -0.00000 -0.00000 3.13583 D105 -0.02050 0.00000 0.00000 0.00000 0.00000 -0.02050 D106 3.10838 -0.00000 0.00000 -0.00000 -0.00000 3.10838 D107 -3.13041 0.00000 0.00000 0.00000 0.00000 -3.13041 D108 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D109 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14065 D110 0.00121 -0.00000 0.00000 -0.00000 -0.00000 0.00121 D111 0.00507 -0.00000 0.00000 -0.00000 -0.00000 0.00507 D112 -3.13437 0.00000 0.00000 -0.00000 -0.00000 -3.13437 D113 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D114 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D115 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D116 3.13938 0.00000 0.00000 0.00000 0.00000 3.13938 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 D119 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D120 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D121 3.13044 -0.00000 0.00000 -0.00000 -0.00000 3.13044 D122 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D123 -0.01003 -0.00000 0.00000 -0.00000 -0.00000 -0.01003 D124 -3.13907 -0.00000 0.00000 0.00000 0.00000 -3.13907 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=-1.372437D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963058 7.943641 6.660934 2 9 0 -2.017626 10.800383 2.891134 3 9 0 2.343918 9.541025 -0.062681 4 8 0 1.107464 8.410669 4.434441 5 7 0 1.136153 11.165370 5.059635 6 7 0 2.178851 10.894576 5.869994 7 7 0 2.712427 12.542367 4.419282 8 7 0 -0.481843 7.355699 6.489842 9 7 0 3.710806 4.230046 12.044747 10 6 0 3.096935 11.744502 5.450743 11 6 0 1.473354 12.143682 4.199516 12 6 0 -0.086396 10.390975 5.135926 13 6 0 -0.045358 9.171868 4.179308 14 6 0 -1.329327 8.305116 4.363563 15 6 0 -1.300542 7.076321 3.444782 16 6 0 -1.461620 7.858344 5.796294 17 6 0 -2.194848 7.254263 8.033333 18 6 0 -0.875562 7.013303 7.768699 19 6 0 2.937368 4.702997 11.324601 20 6 0 0.107870 6.426486 8.697197 21 6 0 -0.142401 6.376779 10.074658 22 6 0 0.779882 5.809659 10.939790 23 6 0 1.975707 5.289852 10.430399 24 6 0 2.242085 5.342141 9.058067 25 6 0 1.310295 5.908337 8.200769 26 6 0 0.057525 9.665801 2.741239 27 6 0 1.171727 9.358326 1.961512 28 6 0 1.260262 9.850198 0.668261 29 6 0 0.278751 10.647977 0.102635 30 6 0 -0.837669 10.960979 0.871639 31 6 0 -0.925920 10.468056 2.162615 32 1 0 4.074883 11.795146 5.907747 33 1 0 0.791967 12.527169 3.452289 34 1 0 0.984169 7.984363 5.301527 35 1 0 -2.195671 8.924078 4.116268 36 1 0 -2.751502 7.048861 8.935535 37 1 0 -1.056095 6.799203 10.478821 38 1 0 0.585233 5.774251 12.005614 39 1 0 3.171156 4.938469 8.671763 40 1 0 1.505877 5.946621 7.135443 41 1 0 1.964084 8.743461 2.368306 42 1 0 0.391088 11.011749 -0.911545 43 1 0 -1.638646 11.581011 0.486654 44 1 0 -0.933313 11.037686 4.900443 45 1 0 -0.173313 10.049980 6.169142 46 1 0 -0.411220 6.478186 3.653659 47 1 0 -2.187155 6.460174 3.608848 48 1 0 -1.280114 7.382861 2.396571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823506 0.000000 3 F 8.713360 5.416095 0.000000 4 O 4.663104 4.225958 4.799024 0.000000 5 N 5.454102 3.844728 5.507751 2.824901 0.000000 6 N 5.981040 5.147125 6.087362 3.062429 1.348047 7 N 7.640970 5.267176 5.406648 4.432501 2.188793 8 N 2.555656 5.212982 7.462984 2.804199 4.379155 9 N 9.344340 12.640130 13.291527 9.064864 10.174446 10 C 7.254972 5.796696 5.984997 4.013141 2.081592 11 C 6.586402 3.962734 5.069322 3.758251 1.345587 12 C 4.073116 2.989374 5.801238 2.416401 1.449184 13 C 4.022435 2.863791 4.882559 1.404818 2.478910 14 C 2.842122 2.977945 5.883183 2.440106 3.839813 15 C 3.722881 3.832673 5.626647 2.925475 5.026486 16 C 1.734703 4.171893 7.186176 2.959713 4.269369 17 C 1.717227 6.248887 9.559034 5.019419 5.935925 18 C 2.539747 6.279883 8.836569 4.123385 5.350298 19 C 8.189420 11.526207 12.386641 8.035526 9.179130 20 C 3.984812 7.573578 9.562204 4.807002 6.061869 21 C 4.697305 8.642208 10.906873 6.124616 7.050940 22 C 6.072239 9.874929 11.722784 7.013710 7.961582 23 C 6.755950 10.156435 11.327523 6.815046 8.004477 24 C 6.293454 9.271926 10.041366 5.664022 7.149863 25 C 4.977460 7.949805 9.085671 4.526371 6.126455 26 C 5.239635 2.369810 3.620100 2.354711 2.964305 27 C 6.417347 3.621561 2.346225 2.649068 3.586787 28 C 7.575192 4.072907 1.343195 4.034812 4.585766 29 C 7.799619 3.615565 2.348954 4.945387 5.057142 30 C 6.865679 2.344451 3.607177 4.793870 4.634335 31 C 5.545942 1.353885 4.062410 3.678136 3.623688 32 H 8.058164 6.870821 6.612360 4.736126 3.122827 33 H 6.738275 3.345220 4.866273 4.243787 2.134601 34 H 4.174956 4.769774 5.748638 0.974051 3.193809 35 H 2.832925 2.247927 6.200977 3.357905 4.124850 36 H 2.453405 7.151732 10.636827 6.083255 6.861640 37 H 4.418428 8.631742 11.410562 6.619089 7.296364 38 H 6.772166 10.728962 12.764220 8.034058 8.809898 39 H 7.120609 9.731452 9.907490 5.854049 7.480842 40 H 4.917787 7.347669 8.089193 3.677727 5.628589 41 H 6.583547 4.512016 2.586519 2.261296 3.714076 42 H 8.832102 4.506323 2.587884 5.988186 6.019445 43 H 7.287404 2.556273 4.508229 5.759966 5.365111 44 H 4.097842 2.295511 6.132931 3.359039 2.079503 45 H 3.530043 3.835353 6.740260 2.708674 2.046900 46 H 4.207510 4.673689 5.548239 2.578859 5.132331 47 H 3.481081 4.402417 6.595635 3.916702 5.940373 48 H 4.618611 3.531002 4.882541 3.303004 5.218968 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470700 6.433670 0.000000 9 N 9.213599 11.324273 7.629219 0.000000 10 C 1.319479 1.359539 5.757514 10.016225 0.000000 11 C 2.201929 1.320056 5.656251 11.365715 2.088283 12 C 2.433889 3.602150 3.346994 10.005378 3.473434 13 C 3.282263 4.361563 2.971121 10.019755 4.255467 14 C 4.613236 5.856038 2.478041 10.050360 5.709915 15 C 5.706742 6.850638 3.165550 10.352501 6.719642 16 C 4.741009 6.423310 1.301393 8.886039 6.000171 17 C 6.087787 8.068876 2.308038 7.753327 7.405065 18 C 5.291389 7.393431 1.381205 6.860457 6.598325 19 C 8.286358 10.449390 6.488661 1.157800 9.171175 20 C 5.678545 7.904953 2.466499 5.386240 6.910519 21 C 6.593777 8.840124 3.731543 4.830830 7.790143 22 C 7.315485 9.569802 4.876907 3.508051 8.409561 23 C 7.228519 9.448558 5.082840 2.596128 8.229011 24 C 6.402916 8.578042 4.250879 3.509153 7.398228 25 C 5.572206 7.763761 2.869475 4.832730 6.694441 26 C 3.974798 4.258986 4.436161 11.377573 4.571698 27 C 4.318633 4.307262 5.220209 11.593869 4.644889 28 C 5.384474 4.840115 6.568734 12.923456 5.462041 29 C 6.077304 5.305180 7.225927 13.985095 6.143841 30 C 5.838438 5.262104 6.684973 13.814211 6.087956 31 C 4.854501 4.757403 5.348726 12.572531 5.350183 32 H 2.099379 2.151779 6.388371 9.748131 1.080648 33 H 3.230186 2.150226 6.131348 12.296024 3.149486 34 H 3.196836 4.953851 1.989096 8.185381 4.315633 35 H 5.108313 6.105184 3.321276 10.944459 6.143883 36 H 6.963867 8.968259 3.350659 7.705474 8.270250 37 H 6.962631 9.159896 4.068342 5.637024 8.184449 38 H 8.148815 10.386760 5.836383 3.486446 9.215144 39 H 6.656559 8.724293 4.893688 3.488568 7.530110 40 H 5.151360 7.234442 2.520581 5.648859 6.243805 41 H 4.115244 4.381575 4.989539 10.819217 4.448709 42 H 7.014207 6.012414 8.301159 14.995917 6.952499 43 H 6.635121 5.943198 7.431670 14.705198 6.862553 44 H 3.262832 3.973286 4.035721 10.906552 4.128597 45 H 2.517043 4.195414 2.730786 9.136780 3.752602 46 H 5.578987 6.864229 2.969671 9.615383 6.578049 47 H 6.621081 7.852120 3.465570 10.532037 7.696642 48 H 6.030029 6.830245 4.170472 11.310916 6.892781 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337451 1.550170 0.000000 14 C 4.755684 2.547985 1.560060 0.000000 15 C 5.826000 3.914211 2.550751 1.534577 0.000000 16 C 5.433959 2.956611 2.519085 1.506594 2.483368 17 C 7.215281 4.762299 4.811551 3.914158 4.678274 18 C 6.676622 4.354646 4.269938 3.670101 4.345209 19 C 10.405478 8.932857 8.939948 8.923900 9.256570 20 C 7.401353 5.332688 5.288849 4.937122 5.476657 21 C 8.389585 6.364587 6.525112 6.143605 6.766528 22 C 9.275346 7.444711 7.595366 7.343217 7.880846 23 C 9.276381 7.635781 7.630916 7.538008 7.919856 24 C 8.393892 6.804097 6.610710 6.600953 6.860506 25 C 7.410543 5.606965 5.353558 5.237969 5.549781 26 C 3.204846 2.506216 1.524008 2.531158 3.007446 27 C 3.585784 3.567372 2.536667 3.624137 3.676921 28 C 4.216069 4.697443 3.806866 4.769540 4.686276 29 C 4.522018 5.053059 4.347782 5.121564 5.140121 30 C 4.220709 4.367318 3.843091 4.414620 4.682509 31 C 3.565558 3.090521 2.553927 3.112108 3.645293 32 H 3.131690 4.459109 5.181262 6.615913 7.564966 33 H 1.081526 2.858231 3.533796 4.812072 5.838698 34 H 4.330551 2.639189 1.931183 2.516928 3.080900 35 H 4.882063 2.764151 2.165461 1.093078 2.160175 36 H 8.138581 5.719225 5.869589 4.950120 5.679296 37 H 8.625036 6.510581 6.806981 6.303873 7.043738 38 H 10.114029 8.304085 8.555262 8.274767 8.862244 39 H 8.648620 7.269361 6.960587 7.081614 7.203320 40 H 6.857426 5.126956 4.641904 4.613480 4.772126 41 H 3.893025 3.818179 2.738816 3.875533 3.820463 42 H 5.345607 6.097972 5.430693 6.173528 6.109565 43 H 4.877139 5.043947 4.688095 5.085036 5.399729 44 H 2.739813 1.091309 2.188556 2.812828 4.236298 45 H 3.312783 1.091497 2.178737 2.764242 4.187533 46 H 5.995617 4.196730 2.768769 2.164384 1.091919 47 H 6.786051 4.711300 3.502286 2.170087 1.092080 48 H 5.787713 4.240021 2.811284 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737537 6.609164 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715906 3.024818 2.502026 3.721409 1.400894 22 C 5.973021 4.402657 3.774264 2.455102 2.421011 23 C 6.315638 5.195995 4.264347 1.438328 2.790114 24 C 5.539663 4.938893 3.764966 2.455422 2.420930 25 C 4.155423 3.758402 2.487088 3.722705 1.400266 26 C 3.861097 6.236583 5.760361 10.324584 6.780055 27 C 4.887741 7.254510 6.588926 10.604574 7.422731 28 C 6.137822 8.539377 7.938889 11.952571 8.804183 29 C 6.574854 8.973960 8.562233 12.974727 9.576883 30 C 5.853879 8.177502 7.947014 12.754515 9.093682 31 C 4.505685 6.812046 6.585289 11.493602 7.752663 32 H 6.794388 8.027906 7.129942 8.996378 7.234690 33 H 5.689547 7.596747 7.198248 11.304587 8.074366 34 H 2.498512 4.254640 3.238595 7.131603 3.837377 35 H 2.120639 4.258131 4.328280 9.804370 5.703436 36 H 3.489110 1.079825 2.209507 6.601056 2.936011 37 H 4.817913 2.735736 2.724553 4.588809 2.160536 38 H 6.862120 5.069349 4.649797 2.672808 3.405716 39 H 6.185192 5.879158 4.636419 2.673509 3.405666 40 H 3.775452 4.026351 2.685158 4.598349 2.150295 41 H 4.926457 7.183798 6.342025 9.873593 6.990620 42 H 7.640131 10.040747 9.640467 14.000255 10.650483 43 H 6.487054 8.716793 8.629858 13.627475 9.850506 44 H 3.345127 5.071564 4.942255 9.817344 6.063215 45 H 2.569440 3.921460 3.503305 8.052659 4.427171 46 H 2.756639 4.792199 4.175586 8.556149 5.070444 47 H 2.695589 4.495187 4.396657 9.427685 5.582076 48 H 3.437607 5.711949 5.400000 10.231253 6.522196 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428474 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039694 9.088887 9.052709 7.960444 6.744958 27 C 8.742979 9.662093 9.429788 8.224141 7.130916 28 C 10.124842 11.048123 10.798516 9.574727 8.501733 29 C 10.856415 11.878736 11.758055 10.592749 9.439706 30 C 10.305040 11.424545 11.465019 10.395857 9.157462 31 C 8.941637 10.082123 10.177892 9.157429 7.889931 32 H 8.031646 8.485549 8.196327 7.411136 6.896044 33 H 9.086039 10.059212 10.122944 9.227795 8.162455 34 H 5.161034 6.046576 5.877828 4.761857 3.580761 35 H 6.797578 8.069323 8.395013 7.546213 6.170061 36 H 2.925184 4.245389 5.260725 5.278618 4.282391 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875633 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332246 9.136731 8.770683 7.509938 6.517898 42 H 11.935837 12.948630 12.801984 11.617392 10.484466 43 H 11.011476 12.183014 12.309358 11.289495 10.019135 44 H 7.008715 8.169517 8.490017 7.733577 6.498935 45 H 5.361569 6.453525 6.740580 6.028581 4.845804 46 H 6.427424 7.413053 7.282428 6.126846 4.895360 47 H 6.781937 7.935312 8.076671 7.110707 5.798485 48 H 7.826852 8.927773 8.917591 7.806788 6.524811 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540763 5.471670 6.257566 7.030358 7.084588 33 H 3.038490 3.522527 3.890538 3.874911 3.430513 34 H 3.200153 3.616442 5.002472 5.883955 5.639437 35 H 2.741852 4.021308 4.968896 5.020343 4.064573 36 H 7.287546 8.328406 9.606746 10.007807 9.164816 37 H 8.326327 9.168252 10.531912 11.147202 10.472155 38 H 10.062370 10.680522 12.066673 12.865770 12.364959 39 H 8.198383 8.280116 9.582935 10.695534 10.638762 40 H 5.936249 6.206524 7.557955 8.548039 8.358902 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166664 1.083613 44 H 2.743354 3.986070 4.912562 4.963863 4.030669 45 H 3.457080 4.471204 5.688123 6.112648 5.416163 46 H 3.348600 3.696523 4.803844 5.520234 5.293102 47 H 4.008414 4.732345 5.658976 5.992656 5.437893 48 H 2.668313 3.178563 3.940600 4.284062 3.914602 31 32 33 34 35 31 C 0.000000 32 H 6.387113 0.000000 33 H 2.975624 4.164453 0.000000 34 H 4.435081 4.943894 4.908534 0.000000 35 H 2.795156 7.125467 4.727485 3.521263 0.000000 36 H 7.803595 8.848404 8.522559 5.294943 5.201031 37 H 9.090473 8.495946 9.251869 5.689609 6.804102 38 H 11.009088 9.252720 10.899725 7.070257 8.938491 39 H 9.472664 7.447854 9.512718 5.041713 8.089527 40 H 7.147449 6.504788 7.574886 2.790666 5.628688 41 H 3.371744 5.127952 4.106740 3.184375 4.515701 42 H 3.388299 7.790173 4.636836 6.936791 6.027321 43 H 2.134360 7.878992 3.949441 6.557289 4.532513 44 H 2.796468 5.164343 2.700426 3.627725 2.583761 45 H 4.097982 4.600120 3.801252 2.521765 3.093846 46 H 4.290360 7.312735 6.170769 2.632707 3.062786 47 H 4.443582 8.541662 6.760777 3.904563 2.515625 48 H 3.114261 7.776414 5.645526 3.731963 2.484140 36 37 38 39 40 36 H 0.000000 37 H 2.306180 0.000000 38 H 4.709969 2.464869 0.000000 39 H 6.292948 4.959580 4.301173 0.000000 40 H 4.751898 4.297531 4.959421 2.479880 0.000000 41 H 8.260564 8.870291 10.178170 7.461137 5.545977 42 H 11.070020 12.230303 13.939945 11.681323 9.573520 43 H 9.652069 11.092721 13.090093 11.586784 9.265029 44 H 5.958062 7.007004 8.971799 8.262564 6.071557 45 H 4.827702 5.469935 7.274727 6.601222 4.537727 46 H 5.805239 6.863071 8.440592 6.354960 4.010067 47 H 5.388750 6.970707 8.869177 7.527296 5.132163 48 H 6.710781 8.106392 9.919720 8.072601 5.681675 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479965 5.961033 4.502692 0.000000 45 H 4.552121 7.167961 6.064810 1.778415 0.000000 46 H 3.525006 6.483670 6.129871 4.755637 4.375153 47 H 4.897462 6.913619 6.022619 4.918735 4.847409 48 H 3.518075 5.187039 4.626099 4.443804 4.750876 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361364 0.0722606 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9202678897 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000023 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 3587 3342. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 1278 224. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 -0.000000157 -0.000003260 -0.000001456 2 9 -0.000001057 -0.000001436 -0.000000330 3 9 0.000001241 0.000003444 0.000001209 4 8 0.000000518 0.000001163 0.000000037 5 7 -0.000002128 0.000000734 0.000001192 6 7 -0.000002366 0.000001457 0.000001414 7 7 -0.000003456 0.000002454 0.000002192 8 7 0.000000553 -0.000000818 -0.000000399 9 7 0.000001153 0.000001231 0.000000158 10 6 -0.000003072 0.000002531 0.000002001 11 6 -0.000002693 0.000001562 0.000001379 12 6 -0.000001533 -0.000000058 0.000000457 13 6 0.000000048 -0.000000310 0.000000138 14 6 0.000000684 -0.000001080 -0.000000792 15 6 0.000002072 -0.000000931 -0.000001114 16 6 0.000000698 -0.000002154 -0.000000856 17 6 0.000000079 -0.000003295 -0.000001444 18 6 0.000000561 -0.000001672 -0.000001208 19 6 0.000001278 0.000000642 0.000000056 20 6 0.000000581 -0.000001116 -0.000000692 21 6 0.000000049 -0.000001841 -0.000000808 22 6 0.000000090 -0.000001100 -0.000000590 23 6 0.000000903 0.000000085 -0.000000300 24 6 0.000001420 0.000000762 -0.000000201 25 6 0.000001269 0.000000175 -0.000000344 26 6 0.000000008 0.000000611 0.000000299 27 6 0.000000763 0.000001708 0.000000569 28 6 0.000000904 0.000002255 0.000000484 29 6 0.000000186 0.000001485 0.000000690 30 6 -0.000000292 0.000000205 0.000000295 31 6 -0.000000466 -0.000000036 -0.000000189 32 1 -0.000003187 0.000003283 0.000002494 33 1 -0.000002885 0.000000982 0.000001323 34 1 0.000000505 0.000000621 0.000000180 35 1 0.000000208 -0.000001867 -0.000000942 36 1 -0.000000131 -0.000003852 -0.000001702 37 1 -0.000000500 -0.000002759 -0.000001068 38 1 -0.000000182 -0.000001692 -0.000000662 39 1 0.000001997 0.000001710 0.000000165 40 1 0.000001696 0.000000604 -0.000000221 41 1 0.000001111 0.000002334 0.000000786 42 1 0.000000368 0.000001869 0.000000755 43 1 -0.000000718 -0.000000402 0.000000090 44 1 -0.000002089 -0.000001009 0.000000218 45 1 -0.000001682 -0.000000676 0.000000261 46 1 0.000002676 -0.000000159 -0.000000865 47 1 0.000002671 -0.000001795 -0.000001635 48 1 0.000002305 -0.000000589 -0.000001027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003852 RMS 0.000001450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000457 RMS 0.000000104 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= 7.73D-12 DEPred=-1.37D-11 R=-5.63D-01 Trust test=-5.63D-01 RLast= 8.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00204 0.00307 0.00342 0.00554 0.00700 Eigenvalues --- 0.00862 0.01022 0.01317 0.01495 0.01648 Eigenvalues --- 0.01750 0.01832 0.01930 0.02101 0.02112 Eigenvalues --- 0.02153 0.02162 0.02195 0.02200 0.02205 Eigenvalues --- 0.02212 0.02220 0.02227 0.02234 0.02243 Eigenvalues --- 0.02268 0.02276 0.02287 0.02338 0.02474 Eigenvalues --- 0.02491 0.02807 0.03203 0.03739 0.04586 Eigenvalues --- 0.04886 0.05168 0.05396 0.05508 0.05599 Eigenvalues --- 0.05668 0.06044 0.06678 0.06824 0.07035 Eigenvalues --- 0.07976 0.08247 0.08717 0.09532 0.12767 Eigenvalues --- 0.15027 0.15688 0.15949 0.15984 0.15987 Eigenvalues --- 0.16002 0.16005 0.16005 0.16012 0.16014 Eigenvalues --- 0.16048 0.16089 0.16276 0.17225 0.17754 Eigenvalues --- 0.18969 0.20197 0.21973 0.22034 0.22218 Eigenvalues --- 0.22971 0.22995 0.23458 0.23813 0.24209 Eigenvalues --- 0.24499 0.24660 0.24961 0.24975 0.25001 Eigenvalues --- 0.25176 0.25733 0.25913 0.26423 0.28041 Eigenvalues --- 0.29380 0.29564 0.30240 0.31245 0.31700 Eigenvalues --- 0.33340 0.34317 0.34531 0.34644 0.34686 Eigenvalues --- 0.34770 0.35022 0.35045 0.35456 0.35492 Eigenvalues --- 0.35517 0.35549 0.35571 0.35601 0.35704 Eigenvalues --- 0.35759 0.35879 0.36119 0.36500 0.38192 Eigenvalues --- 0.38528 0.39954 0.40565 0.42587 0.42705 Eigenvalues --- 0.43315 0.44137 0.45838 0.46290 0.46714 Eigenvalues --- 0.46977 0.47136 0.47388 0.47807 0.47862 Eigenvalues --- 0.48120 0.49497 0.50525 0.52619 0.52842 Eigenvalues --- 0.53515 0.54115 0.54491 0.56867 0.60117 Eigenvalues --- 0.65158 0.68757 1.31058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-2.10496400D-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= 2.04242971D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005599 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 0.00000 0.00000 3.27812 R2 3.24509 -0.00000 0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R4 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 -0.00000 0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 0.00000 0.00000 0.00000 0.00000 1.84069 R7 2.54744 -0.00000 0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 0.00000 0.00000 0.00000 0.00000 2.54279 R9 2.73856 -0.00000 0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 -0.00000 0.00000 0.00000 0.00000 2.49345 R11 2.56916 0.00000 0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 -0.00000 0.00000 -0.00000 -0.00000 2.45928 R14 2.61010 -0.00000 0.00000 0.00000 0.00000 2.61010 R15 2.18792 -0.00000 0.00000 -0.00000 -0.00000 2.18792 R16 2.04213 0.00000 0.00000 -0.00000 -0.00000 2.04213 R17 2.04379 0.00000 0.00000 0.00000 0.00000 2.04379 R18 2.92940 0.00000 0.00000 0.00000 0.00000 2.92940 R19 2.06227 -0.00000 0.00000 -0.00000 -0.00000 2.06227 R20 2.06263 0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.94809 0.00000 0.00000 -0.00000 -0.00000 2.94808 R22 2.87996 0.00000 0.00000 0.00000 0.00000 2.87996 R23 2.89993 -0.00000 0.00000 0.00000 0.00000 2.89993 R24 2.84705 0.00000 0.00000 0.00000 0.00000 2.84705 R25 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 R26 2.06343 0.00000 0.00000 0.00000 0.00000 2.06343 R27 2.06373 0.00000 0.00000 -0.00000 -0.00000 2.06373 R28 2.06416 0.00000 0.00000 -0.00000 -0.00000 2.06416 R29 2.58320 0.00000 0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R31 2.78605 -0.00000 0.00000 -0.00000 -0.00000 2.78605 R32 2.71805 0.00000 0.00000 0.00000 0.00000 2.71805 R33 2.64731 0.00000 0.00000 0.00000 0.00000 2.64731 R34 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R35 2.61895 -0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R37 2.64540 0.00000 0.00000 0.00000 0.00000 2.64540 R38 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R39 2.64358 0.00000 0.00000 -0.00000 -0.00000 2.64358 R40 2.62105 -0.00000 0.00000 0.00000 0.00000 2.62105 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63477 0.00000 0.00000 0.00000 0.00000 2.63477 R44 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R45 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R46 2.04525 0.00000 0.00000 0.00000 0.00000 2.04525 R47 2.61831 -0.00000 0.00000 -0.00000 -0.00000 2.61831 R48 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61670 -0.00000 0.00000 -0.00000 -0.00000 2.61669 R51 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 A1 1.56221 -0.00000 0.00000 -0.00000 -0.00000 1.56220 A2 1.87019 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000286 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-6.878393D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963091 7.943546 6.660906 2 9 0 -2.017607 10.800420 2.891161 3 9 0 2.343895 9.541003 -0.062694 4 8 0 1.107453 8.410635 4.434424 5 7 0 1.136190 11.165340 5.059630 6 7 0 2.178903 10.894529 5.869964 7 7 0 2.712459 12.542339 4.419266 8 7 0 -0.481847 7.355716 6.489849 9 7 0 3.710825 4.230142 12.044786 10 6 0 3.096982 11.744456 5.450707 11 6 0 1.473379 12.143664 4.199518 12 6 0 -0.086365 10.390957 5.135938 13 6 0 -0.045357 9.171857 4.179309 14 6 0 -1.329342 8.305130 4.363567 15 6 0 -1.300596 7.076349 3.444765 16 6 0 -1.461632 7.858332 5.796292 17 6 0 -2.194878 7.254168 8.033303 18 6 0 -0.875576 7.013275 7.768692 19 6 0 2.937384 4.703074 11.324629 20 6 0 0.107864 6.426485 8.697198 21 6 0 -0.142437 6.376733 10.074652 22 6 0 0.779854 5.809639 10.939792 23 6 0 1.975716 5.289903 10.430418 24 6 0 2.242124 5.342238 9.058094 25 6 0 1.310328 5.908408 8.200787 26 6 0 0.057523 9.665801 2.741243 27 6 0 1.171714 9.358311 1.961506 28 6 0 1.260250 9.850191 0.668257 29 6 0 0.278750 10.647993 0.102645 30 6 0 -0.837659 10.961010 0.871659 31 6 0 -0.925911 10.468079 2.162632 32 1 0 4.074940 11.795088 5.907692 33 1 0 0.791979 12.527163 3.452310 34 1 0 0.984163 7.984339 5.301515 35 1 0 -2.195675 8.924116 4.116293 36 1 0 -2.751541 7.048722 8.935489 37 1 0 -1.056161 6.799102 10.478803 38 1 0 0.585180 5.774196 12.005611 39 1 0 3.171225 4.938621 8.671803 40 1 0 1.505934 5.946726 7.135466 41 1 0 1.964062 8.743429 2.368291 42 1 0 0.391086 11.011770 -0.911533 43 1 0 -1.638627 11.581060 0.486685 44 1 0 -0.933278 11.037679 4.900475 45 1 0 -0.173267 10.049955 6.169152 46 1 0 -0.411277 6.478199 3.653613 47 1 0 -2.187214 6.460212 3.608840 48 1 0 -1.280187 7.382906 2.396559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823551 0.000000 3 F 8.713367 5.416095 0.000000 4 O 4.663124 4.225959 4.799019 0.000000 5 N 5.454187 3.844719 5.507742 2.824909 0.000000 6 N 5.981136 5.147117 6.087338 3.062435 1.348046 7 N 7.641054 5.267153 5.406645 4.432522 2.188793 8 N 2.555657 5.212974 7.462983 2.804194 4.379133 9 N 9.344340 12.640108 13.291531 9.064859 10.174385 10 C 7.255067 5.796680 5.984976 4.013156 2.081591 11 C 6.586478 3.962712 5.069328 3.758269 1.345588 12 C 4.073193 2.989378 5.801238 2.416403 1.449184 13 C 4.022467 2.863794 4.882559 1.404818 2.478910 14 C 2.842120 2.977946 5.883182 2.440107 3.839812 15 C 3.722833 3.832661 5.626642 2.925482 5.026486 16 C 1.734704 4.171904 7.186176 2.959716 4.269386 17 C 1.717227 6.248916 9.559040 5.019436 5.935993 18 C 2.539747 6.279889 8.836572 4.123392 5.350314 19 C 8.189420 11.526186 12.386643 8.035520 9.179074 20 C 3.984813 7.573573 9.562205 4.807002 6.061857 21 C 4.697303 8.642211 10.906889 6.124635 7.050964 22 C 6.072237 9.874925 11.722798 7.013723 7.961584 23 C 6.755950 10.156418 11.327524 6.815041 8.004432 24 C 6.293456 9.271900 10.041352 5.663997 7.149778 25 C 4.977463 7.949784 9.085655 4.526344 6.126380 26 C 5.239660 2.369810 3.620101 2.354710 2.964297 27 C 6.417362 3.621561 2.346225 2.649064 3.586779 28 C 7.575206 4.072908 1.343195 4.034809 4.585756 29 C 7.799638 3.615565 2.348954 4.945384 5.057128 30 C 6.865706 2.344451 3.607177 4.793868 4.634321 31 C 5.545975 1.353885 4.062410 3.678136 3.623676 32 H 8.058263 6.870805 6.612331 4.736140 3.122826 33 H 6.738337 3.345191 4.866297 4.243805 2.134601 34 H 4.174976 4.769774 5.748636 0.974052 3.193805 35 H 2.832931 2.247927 6.200982 3.357905 4.124839 36 H 2.453405 7.151769 10.636834 6.083275 6.861726 37 H 4.418424 8.631757 11.410589 6.619122 7.296429 38 H 6.772163 10.728962 12.764243 8.034081 8.809921 39 H 7.120612 9.731417 9.907463 5.854008 7.480721 40 H 4.917793 7.347640 8.089160 3.677671 5.628476 41 H 6.583555 4.512017 2.586519 2.261291 3.714073 42 H 8.832119 4.506323 2.587884 5.988183 6.019431 43 H 7.287435 2.556273 4.508229 5.759965 5.365097 44 H 4.097916 2.295518 6.132940 3.359040 2.079502 45 H 3.530142 3.835364 6.740255 2.708671 2.046900 46 H 4.207470 4.673673 5.548214 2.578860 5.132332 47 H 3.481001 4.402413 6.595634 3.916704 5.940374 48 H 4.618565 3.530980 4.882548 3.303021 5.218969 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470687 6.433658 0.000000 9 N 9.213536 11.324217 7.629222 0.000000 10 C 1.319479 1.359539 5.757506 10.016166 0.000000 11 C 2.201929 1.320056 5.656233 11.365659 2.088283 12 C 2.433889 3.602149 3.346964 10.005322 3.473433 13 C 3.282262 4.361568 2.971108 10.019739 4.255469 14 C 4.613241 5.856039 2.478045 10.050369 5.709920 15 C 5.706750 6.850642 3.165586 10.352565 6.719652 16 C 4.741035 6.423329 1.301393 8.886042 6.000196 17 C 6.087875 8.068951 2.308038 7.753326 7.405152 18 C 5.291421 7.393456 1.381205 6.860458 6.598359 19 C 8.286301 10.449340 6.488663 1.157800 9.171123 20 C 5.678544 7.904953 2.466499 5.386241 6.910524 21 C 6.593822 8.840165 3.731543 4.830829 7.790196 22 C 7.315503 9.569821 4.876908 3.508050 8.409589 23 C 7.228475 9.448522 5.082842 2.596128 8.228974 24 C 6.402820 8.577960 4.250881 3.509155 7.398136 25 C 5.572123 7.763692 2.869477 4.832731 6.694366 26 C 3.974785 4.258980 4.436154 11.377562 4.571686 27 C 4.318615 4.307262 5.220205 11.593866 4.644876 28 C 5.384451 4.840106 6.568732 12.923454 5.462019 29 C 6.077280 5.305157 7.225923 13.985087 6.143813 30 C 5.838417 5.262076 6.684969 13.814197 6.087929 31 C 4.854486 4.757382 5.348720 12.572515 5.350163 32 H 2.099379 2.151779 6.388368 9.748072 1.080648 33 H 3.230186 2.150226 6.131325 12.295969 3.149486 34 H 3.196833 4.953861 1.989092 8.185375 4.315640 35 H 5.108308 6.105170 3.321273 10.944456 6.143875 36 H 6.963975 8.968355 3.350659 7.705472 8.270360 37 H 6.962726 9.159981 4.068342 5.637022 8.184551 38 H 8.148860 10.386804 5.836384 3.486444 9.215201 39 H 6.656413 8.724166 4.893690 3.488570 7.529965 40 H 5.151226 7.234332 2.520584 5.648860 6.243679 41 H 4.115229 4.381588 4.989535 10.819219 4.448704 42 H 7.014181 6.012389 8.301156 14.995910 6.952467 43 H 6.635100 5.943164 7.431666 14.705180 6.862522 44 H 3.262832 3.973281 4.035685 10.906486 4.128594 45 H 2.517045 4.195413 2.730750 9.136709 3.752603 46 H 5.578997 6.864236 2.969723 9.615470 6.578062 47 H 6.621089 7.852124 3.465605 10.532106 7.696652 48 H 6.030036 6.830249 4.170505 11.310986 6.892790 11 12 13 14 15 11 C 0.000000 12 C 2.526196 0.000000 13 C 3.337455 1.550170 0.000000 14 C 4.755681 2.547984 1.560059 0.000000 15 C 5.826000 3.914212 2.550751 1.534578 0.000000 16 C 5.433972 2.956623 2.519090 1.506595 2.483367 17 C 7.215344 4.762352 4.811574 3.914158 4.678253 18 C 6.676637 4.354651 4.269942 3.670104 4.345223 19 C 10.405427 8.932803 8.939931 8.923908 9.256629 20 C 7.401344 5.332667 5.288843 4.937127 5.476691 21 C 8.389609 6.364592 6.525121 6.143610 6.766550 22 C 9.275351 7.444698 7.595367 7.343222 7.880880 23 C 9.276340 7.635735 7.630901 7.538015 7.919909 24 C 8.393815 6.804023 6.610680 6.600960 6.860574 25 C 7.410476 5.606897 5.353528 5.237975 5.549843 26 C 3.204843 2.506217 1.524008 2.531158 3.007440 27 C 3.585790 3.567372 2.536667 3.624137 3.676918 28 C 4.216070 4.697443 3.806866 4.769540 4.686270 29 C 4.522006 5.053060 4.347783 5.121565 5.140111 30 C 4.220689 4.367320 3.843093 4.414620 4.682497 31 C 3.565541 3.090523 2.553929 3.112109 3.645283 32 H 3.131690 4.459109 5.181265 6.615920 7.564979 33 H 1.081526 2.858228 3.533800 4.812064 5.838691 34 H 4.330557 2.639178 1.931180 2.516934 3.080924 35 H 4.882046 2.764143 2.165459 1.093078 2.160176 36 H 8.138661 5.719291 5.869615 4.950119 5.679266 37 H 8.625099 6.510617 6.807004 6.303876 7.043742 38 H 10.114055 8.304087 8.555272 8.274772 8.862271 39 H 8.648506 7.269264 6.960545 7.081622 7.203401 40 H 6.857324 5.126863 4.641857 4.613489 4.772205 41 H 3.893041 3.818177 2.738814 3.875531 3.820463 42 H 5.345595 6.097973 5.430694 6.173528 6.109554 43 H 4.877114 5.043949 4.688096 5.085036 5.399715 44 H 2.739808 1.091309 2.188556 2.812821 4.236290 45 H 3.312781 1.091497 2.178737 2.764247 4.187540 46 H 5.995618 4.196729 2.768762 2.164383 1.091920 47 H 6.786050 4.711301 3.502286 2.170088 1.092080 48 H 5.787712 4.240022 2.811289 2.173025 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430408 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737539 6.609163 5.702665 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715906 3.024816 2.502025 3.721408 1.400894 22 C 5.973022 4.402655 3.774263 2.455102 2.421012 23 C 6.315640 5.195994 4.264348 1.438328 2.790115 24 C 5.539665 4.938893 3.764967 2.455423 2.420930 25 C 4.155425 3.758403 2.487089 3.722705 1.400266 26 C 3.861102 6.236601 5.760366 10.324572 6.780052 27 C 4.887743 7.254521 6.588929 10.604570 7.422730 28 C 6.137824 8.539388 7.938892 11.952567 8.804183 29 C 6.574858 8.973974 8.562237 12.974719 9.576882 30 C 5.853885 8.177522 7.947019 12.754501 9.093679 31 C 4.505692 6.812068 6.585295 11.493586 7.752659 32 H 6.794416 8.028001 7.129984 8.996328 7.234704 33 H 5.689552 7.596795 7.198254 11.304537 8.074351 34 H 2.498518 4.254658 3.238603 7.131597 3.837378 35 H 2.120639 4.258132 4.328278 9.804366 5.703432 36 H 3.489111 1.079825 2.209507 6.601055 2.936011 37 H 4.817912 2.735732 2.724552 4.588809 2.160536 38 H 6.862121 5.069346 4.649797 2.672808 3.405717 39 H 6.185195 5.879158 4.636420 2.673509 3.405666 40 H 3.775456 4.026354 2.685161 4.598348 2.150296 41 H 4.926456 7.183805 6.342027 9.873592 6.990620 42 H 7.640134 10.040760 9.640471 14.000248 10.650482 43 H 6.487061 8.716815 8.629863 13.627458 9.850503 44 H 3.345130 5.071607 4.942249 9.817281 6.063184 45 H 2.569460 3.921530 3.503311 8.052592 4.427142 46 H 2.756644 4.792186 4.175614 8.556231 5.070496 47 H 2.695581 4.495142 4.396662 9.427749 5.582106 48 H 3.437607 5.711928 5.400014 10.231317 6.522230 21 22 23 24 25 21 C 0.000000 22 C 1.385887 0.000000 23 C 2.407144 1.399884 0.000000 24 C 2.791004 2.428474 1.398923 0.000000 25 C 2.416862 2.791649 2.407601 1.387000 0.000000 26 C 8.039704 9.088892 9.052699 7.960420 6.744935 27 C 8.742993 9.662103 9.429784 8.224122 7.130895 28 C 10.124855 11.048134 10.798514 9.574710 8.501716 29 C 10.856425 11.878742 11.758049 10.592730 9.439689 30 C 10.305047 11.424547 11.465008 10.395835 9.157443 31 C 8.941644 10.082124 10.177879 9.157406 7.889910 32 H 8.031712 8.485589 8.196293 7.411041 6.895968 33 H 9.086052 10.059208 10.122903 9.227724 8.162392 34 H 5.161052 6.046588 5.877823 4.761832 3.580733 35 H 6.797571 8.069316 8.395009 7.546211 6.170060 36 H 2.925181 4.245387 5.260724 5.278619 4.282392 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408798 3.875633 39 H 3.875114 3.408974 2.155311 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145665 1.083807 41 H 8.332262 9.136745 8.770682 7.509919 6.517877 42 H 11.935848 12.948637 12.801979 11.617375 10.484450 43 H 11.011481 12.183013 12.309344 11.289472 10.019116 44 H 7.008705 8.169490 8.489961 7.733500 6.498865 45 H 5.361570 6.453504 6.740519 6.028491 4.845720 46 H 6.427465 7.413108 7.282504 6.126937 4.895445 47 H 6.781947 7.935339 8.076728 7.110786 5.798557 48 H 7.826875 8.927809 8.917649 7.806860 6.524874 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791772 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540749 5.471653 6.257538 7.030324 7.084557 33 H 3.038492 3.522544 3.890553 3.874911 3.430498 34 H 3.200152 3.616440 5.002470 5.883954 5.639436 35 H 2.741854 4.021311 4.968902 5.020349 4.064578 36 H 7.287567 8.328420 9.606759 10.007824 9.164840 37 H 8.326349 9.168278 10.531937 11.147224 10.472174 38 H 10.062382 10.680540 12.066691 12.865784 12.364966 39 H 8.198348 8.280084 9.582906 10.695504 10.638730 40 H 5.936212 6.206487 7.557922 8.548009 8.358873 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874755 3.381178 2.166664 1.083613 44 H 2.743360 3.986077 4.912572 4.963874 4.030680 45 H 3.457080 4.471200 5.688121 6.112649 5.416168 46 H 3.348582 3.696503 4.803820 5.520208 5.293077 47 H 4.008413 4.732345 5.658975 5.992653 5.437890 48 H 2.668312 3.178571 3.940602 4.284054 3.914585 31 32 33 34 35 31 C 0.000000 32 H 6.387092 0.000000 33 H 2.975608 4.164453 0.000000 34 H 4.435080 4.943902 4.908539 0.000000 35 H 2.795159 7.125462 4.727463 3.521264 0.000000 36 H 7.803622 8.848525 8.522624 5.294963 5.201032 37 H 9.090492 8.496066 9.251914 5.689641 6.804094 38 H 11.009095 9.252793 10.899738 7.070277 8.938483 39 H 9.472630 7.447695 9.512618 5.041674 8.089527 40 H 7.147418 6.504657 7.574796 2.790607 5.628691 41 H 3.371744 5.127943 4.106766 3.184372 4.515703 42 H 3.388299 7.790134 4.636836 6.936789 6.027327 43 H 2.134360 7.878958 3.949417 6.557288 4.532517 44 H 2.796477 5.164340 2.700419 3.627713 2.583745 45 H 4.097988 4.600121 3.801249 2.521747 3.093845 46 H 4.290339 7.312751 6.170763 2.632735 3.062786 47 H 4.443580 8.541675 6.760769 3.904580 2.515632 48 H 3.114245 7.776426 5.645517 3.731993 2.484136 36 37 38 39 40 36 H 0.000000 37 H 2.306174 0.000000 38 H 4.709966 2.464869 0.000000 39 H 6.292950 4.959580 4.301173 0.000000 40 H 4.751902 4.297531 4.959421 2.479879 0.000000 41 H 8.260572 8.870319 10.178192 7.461104 5.545935 42 H 11.070036 12.230325 13.939959 11.681294 9.573492 43 H 9.652096 11.092737 13.090097 11.586752 9.265003 44 H 5.958120 7.007023 8.971785 8.262468 6.071470 45 H 4.827786 5.469976 7.274724 6.601107 4.537617 46 H 5.805218 6.863095 8.440641 6.355065 4.010170 47 H 5.388692 6.970690 8.869191 7.527397 5.132261 48 H 6.710751 8.106398 9.919749 8.072688 5.681754 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479970 5.961044 4.502702 0.000000 45 H 4.552113 7.167962 6.064817 1.778415 0.000000 46 H 3.524990 6.483642 6.129846 4.755629 4.375161 47 H 4.897462 6.913616 6.022615 4.918728 4.847416 48 H 3.518092 5.187030 4.626077 4.443795 4.750883 46 47 48 46 H 0.000000 47 H 1.776593 0.000000 48 H 1.775862 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361357 0.0722610 0.0650450 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9197063872 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000049 -0.000029 0.000027 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1920. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2365 53. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 984. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1359 733. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 A.U. after 4 cycles NFock= 4 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 0.000000178 -0.000003576 -0.000001676 2 9 -0.000000933 -0.000001429 -0.000000291 3 9 0.000001552 0.000003389 0.000000975 4 8 0.000000585 0.000000703 0.000000739 5 7 -0.000002499 0.000001192 0.000000998 6 7 -0.000002234 0.000001754 0.000001541 7 7 -0.000003043 0.000002666 0.000002199 8 7 0.000000753 -0.000001347 -0.000000934 9 7 0.000001323 0.000001200 0.000000125 10 6 -0.000002779 0.000002379 0.000002054 11 6 -0.000002932 0.000001082 0.000001539 12 6 -0.000001651 -0.000000735 0.000000188 13 6 -0.000000283 0.000000581 -0.000000112 14 6 0.000000553 -0.000001428 -0.000000763 15 6 0.000002350 -0.000000912 -0.000001040 16 6 0.000000302 -0.000001133 -0.000000924 17 6 0.000000116 -0.000002749 -0.000001314 18 6 0.000000405 -0.000001885 -0.000000866 19 6 0.000000993 0.000000660 0.000000122 20 6 0.000000575 -0.000001215 -0.000000609 21 6 0.000000048 -0.000001655 -0.000000968 22 6 0.000000310 -0.000001238 -0.000000496 23 6 0.000000801 0.000000171 -0.000000279 24 6 0.000001516 0.000000697 -0.000000239 25 6 0.000001202 0.000000070 -0.000000342 26 6 0.000000086 0.000000471 0.000000123 27 6 0.000000641 0.000001859 0.000000556 28 6 0.000000492 0.000002230 0.000001196 29 6 0.000000333 0.000001497 0.000000469 30 6 -0.000000361 0.000000280 0.000000082 31 6 -0.000000414 -0.000000436 0.000000363 32 1 -0.000003196 0.000003349 0.000002486 33 1 -0.000002811 0.000001037 0.000001388 34 1 0.000000682 0.000000671 0.000000035 35 1 0.000000131 -0.000002067 -0.000000916 36 1 -0.000000015 -0.000003834 -0.000001699 37 1 -0.000000477 -0.000002698 -0.000001070 38 1 -0.000000171 -0.000001630 -0.000000700 39 1 0.000001965 0.000001659 0.000000147 40 1 0.000001650 0.000000606 -0.000000269 41 1 0.000001034 0.000002445 0.000000667 42 1 0.000000325 0.000001901 0.000000719 43 1 -0.000000792 -0.000000361 0.000000028 44 1 -0.000002077 -0.000000991 0.000000125 45 1 -0.000001744 -0.000000662 0.000000195 46 1 0.000002539 -0.000000184 -0.000000955 47 1 0.000002638 -0.000001771 -0.000001636 48 1 0.000002333 -0.000000614 -0.000000957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003834 RMS 0.000001448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000463 RMS 0.000000117 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= 3.32D-11 DEPred=-6.88D-11 R=-4.83D-01 Trust test=-4.83D-01 RLast= 1.95D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00204 0.00307 0.00342 0.00554 0.00700 Eigenvalues --- 0.00862 0.01022 0.01317 0.01495 0.01648 Eigenvalues --- 0.01750 0.01832 0.01930 0.02101 0.02112 Eigenvalues --- 0.02153 0.02162 0.02195 0.02200 0.02205 Eigenvalues --- 0.02212 0.02220 0.02227 0.02234 0.02243 Eigenvalues --- 0.02268 0.02276 0.02287 0.02338 0.02474 Eigenvalues --- 0.02491 0.02807 0.03203 0.03739 0.04586 Eigenvalues --- 0.04886 0.05168 0.05396 0.05508 0.05599 Eigenvalues --- 0.05668 0.06044 0.06678 0.06824 0.07035 Eigenvalues --- 0.07976 0.08247 0.08717 0.09532 0.12767 Eigenvalues --- 0.15027 0.15688 0.15949 0.15984 0.15987 Eigenvalues --- 0.16002 0.16005 0.16005 0.16012 0.16014 Eigenvalues --- 0.16048 0.16089 0.16276 0.17225 0.17754 Eigenvalues --- 0.18969 0.20197 0.21973 0.22034 0.22218 Eigenvalues --- 0.22971 0.22995 0.23458 0.23813 0.24209 Eigenvalues --- 0.24499 0.24660 0.24961 0.24975 0.25001 Eigenvalues --- 0.25176 0.25733 0.25913 0.26423 0.28041 Eigenvalues --- 0.29380 0.29564 0.30240 0.31245 0.31700 Eigenvalues --- 0.33340 0.34317 0.34531 0.34644 0.34686 Eigenvalues --- 0.34770 0.35022 0.35045 0.35456 0.35492 Eigenvalues --- 0.35517 0.35549 0.35571 0.35601 0.35704 Eigenvalues --- 0.35759 0.35879 0.36119 0.36500 0.38192 Eigenvalues --- 0.38528 0.39954 0.40565 0.42587 0.42705 Eigenvalues --- 0.43315 0.44137 0.45838 0.46290 0.46714 Eigenvalues --- 0.46977 0.47136 0.47388 0.47807 0.47862 Eigenvalues --- 0.48120 0.49497 0.50525 0.52619 0.52842 Eigenvalues --- 0.53515 0.54115 0.54491 0.56867 0.60117 Eigenvalues --- 0.65158 0.68757 1.31058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-2.13597875D-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: 0.50390 0.49610 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002588 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27812 -0.00000 -0.00000 0.00000 -0.00000 3.27812 R2 3.24509 0.00000 0.00000 -0.00000 0.00000 3.24509 R3 2.55847 -0.00000 -0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 0.00000 0.00000 0.00000 0.00000 2.65472 R6 1.84069 -0.00000 -0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 0.00000 0.00000 0.00000 0.00000 2.54744 R8 2.54279 -0.00000 -0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 0.00000 -0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 -0.00000 0.00000 0.00000 0.00000 2.56916 R12 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 0.00000 0.00000 -0.00000 0.00000 2.45928 R14 2.61010 0.00000 -0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 -0.00000 0.00000 0.00000 0.00000 2.04213 R17 2.04379 -0.00000 -0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 -0.00000 -0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 0.00000 0.00000 -0.00000 0.00000 2.06227 R20 2.06263 -0.00000 0.00000 -0.00000 0.00000 2.06263 R21 2.94808 -0.00000 0.00000 -0.00000 0.00000 2.94808 R22 2.87996 -0.00000 -0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 -0.00000 -0.00000 0.00000 -0.00000 2.89993 R24 2.84705 -0.00000 -0.00000 -0.00000 -0.00000 2.84705 R25 2.06562 -0.00000 -0.00000 -0.00000 -0.00000 2.06562 R26 2.06343 -0.00000 -0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R28 2.06416 -0.00000 0.00000 -0.00000 -0.00000 2.06416 R29 2.58320 -0.00000 0.00000 0.00000 0.00000 2.58320 R30 2.04057 -0.00000 -0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 -0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 -0.00022 D98 -3.13421 0.00000 -0.00000 0.00000 -0.00000 -3.13421 D99 3.13807 -0.00000 0.00000 -0.00000 0.00000 3.13807 D100 0.00408 0.00000 -0.00000 -0.00000 -0.00000 0.00408 D101 -3.11014 0.00000 0.00000 -0.00000 0.00000 -3.11013 D102 0.02546 0.00000 0.00000 0.00000 0.00000 0.02546 D103 0.00023 0.00000 -0.00000 -0.00000 -0.00000 0.00023 D104 3.13583 -0.00000 0.00000 0.00000 0.00000 3.13583 D105 -0.02050 0.00000 0.00000 0.00000 0.00000 -0.02050 D106 3.10838 0.00000 -0.00000 0.00000 -0.00000 3.10838 D107 -3.13041 0.00000 0.00000 0.00000 0.00000 -3.13041 D108 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D109 3.14065 -0.00000 -0.00000 0.00000 -0.00000 3.14065 D110 0.00121 -0.00000 -0.00000 0.00000 -0.00000 0.00121 D111 0.00507 0.00000 -0.00000 -0.00000 -0.00000 0.00507 D112 -3.13437 0.00000 -0.00000 -0.00000 -0.00000 -3.13437 D113 -3.14079 0.00000 0.00000 -0.00000 0.00000 -3.14079 D114 -0.00006 0.00000 0.00000 -0.00000 -0.00000 -0.00006 D115 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D116 3.13938 0.00000 0.00000 0.00000 0.00000 3.13938 D117 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 3.14050 -0.00000 -0.00000 -0.00000 -0.00000 3.14050 D119 -3.14066 0.00000 0.00000 -0.00000 0.00000 -3.14066 D120 -0.00021 -0.00000 -0.00000 -0.00000 -0.00000 -0.00021 D121 3.13044 -0.00000 -0.00000 -0.00000 -0.00000 3.13044 D122 0.00140 -0.00000 -0.00000 0.00000 -0.00000 0.00140 D123 -0.01003 -0.00000 -0.00000 -0.00000 -0.00000 -0.01003 D124 -3.13907 -0.00000 0.00000 0.00000 0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-4.884114D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963076 7.943591 6.660919 2 9 0 -2.017617 10.800403 2.891147 3 9 0 2.343904 9.541013 -0.062689 4 8 0 1.107458 8.410653 4.434432 5 7 0 1.136172 11.165353 5.059635 6 7 0 2.178875 10.894548 5.869984 7 7 0 2.712449 12.542346 4.419278 8 7 0 -0.481845 7.355709 6.489845 9 7 0 3.710818 4.230099 12.044765 10 6 0 3.096960 11.744472 5.450731 11 6 0 1.473373 12.143670 4.199519 12 6 0 -0.086382 10.390967 5.135932 13 6 0 -0.045358 9.171863 4.179308 14 6 0 -1.329336 8.305124 4.363565 15 6 0 -1.300570 7.076335 3.444773 16 6 0 -1.461626 7.858338 5.796293 17 6 0 -2.194864 7.254215 8.033317 18 6 0 -0.875569 7.013289 7.768695 19 6 0 2.937378 4.703039 11.324615 20 6 0 0.107868 6.426487 8.697197 21 6 0 -0.142421 6.376754 10.074654 22 6 0 0.779867 5.809647 10.939790 23 6 0 1.975713 5.289881 10.430408 24 6 0 2.242108 5.342197 9.058081 25 6 0 1.310314 5.908379 8.200778 26 6 0 0.057523 9.665802 2.741240 27 6 0 1.171719 9.358318 1.961508 28 6 0 1.260254 9.850194 0.668258 29 6 0 0.278749 10.647985 0.102639 30 6 0 -0.837666 10.960995 0.871648 31 6 0 -0.925916 10.468068 2.162623 32 1 0 4.074913 11.795107 5.907728 33 1 0 0.791982 12.527164 3.452300 34 1 0 0.984165 7.984352 5.301521 35 1 0 -2.195674 8.924097 4.116280 36 1 0 -2.751522 7.048790 8.935511 37 1 0 -1.056132 6.799146 10.478810 38 1 0 0.585204 5.774218 12.005611 39 1 0 3.171196 4.938557 8.671784 40 1 0 1.505910 5.946684 7.135455 41 1 0 1.964071 8.743444 2.368297 42 1 0 0.391085 11.011759 -0.911540 43 1 0 -1.638638 11.581036 0.486669 44 1 0 -0.933295 11.037685 4.900457 45 1 0 -0.173294 10.049968 6.169146 46 1 0 -0.411250 6.478193 3.653636 47 1 0 -2.187186 6.460193 3.608844 48 1 0 -1.280152 7.382884 2.396565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823530 0.000000 3 F 8.713363 5.416095 0.000000 4 O 4.663114 4.225959 4.799022 0.000000 5 N 5.454145 3.844725 5.507749 2.824903 0.000000 6 N 5.981085 5.147123 6.087355 3.062430 1.348047 7 N 7.641013 5.267170 5.406649 4.432507 2.188793 8 N 2.555657 5.212978 7.462983 2.804195 4.379141 9 N 9.344341 12.640118 13.291528 9.064860 10.174410 10 C 7.255018 5.796692 5.984991 4.013145 2.081592 11 C 6.586442 3.962728 5.069326 3.758257 1.345588 12 C 4.073156 2.989375 5.801238 2.416402 1.449184 13 C 4.022452 2.863792 4.882559 1.404818 2.478910 14 C 2.842121 2.977946 5.883182 2.440107 3.839812 15 C 3.722856 3.832667 5.626644 2.925479 5.026486 16 C 1.734704 4.171899 7.186176 2.959714 4.269376 17 C 1.717227 6.248902 9.559036 5.019427 5.935958 18 C 2.539747 6.279886 8.836570 4.123388 5.350303 19 C 8.189420 11.526196 12.386641 8.035522 9.179097 20 C 3.984813 7.573575 9.562204 4.807001 6.061858 21 C 4.697304 8.642210 10.906882 6.124626 7.050951 22 C 6.072238 9.874928 11.722791 7.013717 7.961580 23 C 6.755950 10.156425 11.327523 6.815043 8.004449 24 C 6.293455 9.271911 10.041357 5.664007 7.149812 25 C 4.977462 7.949793 9.085661 4.526355 6.126409 26 C 5.239648 2.369810 3.620101 2.354711 2.964303 27 C 6.417355 3.621561 2.346225 2.649066 3.586785 28 C 7.575199 4.072908 1.343195 4.034811 4.585764 29 C 7.799628 3.615565 2.348954 4.945386 5.057139 30 C 6.865693 2.344451 3.607177 4.793869 4.634332 31 C 5.545959 1.353885 4.062410 3.678136 3.623685 32 H 8.058211 6.870816 6.612352 4.736129 3.122827 33 H 6.738311 3.345212 4.866283 4.243793 2.134601 34 H 4.174965 4.769774 5.748638 0.974052 3.193804 35 H 2.832928 2.247927 6.200979 3.357905 4.124845 36 H 2.453405 7.151751 10.636830 6.083264 6.861682 37 H 4.418426 8.631752 11.410578 6.619107 7.296399 38 H 6.772164 10.728963 12.764233 8.034070 8.809909 39 H 7.120611 9.731432 9.907473 5.854025 7.480771 40 H 4.917790 7.347651 8.089173 3.677694 5.628521 41 H 6.583551 4.512016 2.586519 2.261294 3.714076 42 H 8.832111 4.506323 2.587884 5.988185 6.019441 43 H 7.287421 2.556273 4.508229 5.759966 5.365108 44 H 4.097884 2.295513 6.132933 3.359040 2.079503 45 H 3.530092 3.835356 6.740259 2.708673 2.046900 46 H 4.207489 4.673682 5.548226 2.578859 5.132331 47 H 3.481039 4.402415 6.595634 3.916703 5.940373 48 H 4.618587 3.530992 4.882544 3.303013 5.218969 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470687 6.433659 0.000000 9 N 9.213559 11.324233 7.629220 0.000000 10 C 1.319479 1.359539 5.757503 10.016182 0.000000 11 C 2.201929 1.320056 5.656239 11.365679 2.088283 12 C 2.433889 3.602149 3.346978 10.005349 3.473434 13 C 3.282262 4.361565 2.971114 10.019746 4.255467 14 C 4.613237 5.856038 2.478043 10.050364 5.709916 15 C 5.706745 6.850639 3.165569 10.352533 6.719646 16 C 4.741018 6.423317 1.301393 8.886041 6.000180 17 C 6.087826 8.068911 2.308038 7.753327 7.405103 18 C 5.291399 7.393438 1.381205 6.860458 6.598335 19 C 8.286320 10.449354 6.488662 1.157800 9.171136 20 C 5.678537 7.904946 2.466499 5.386241 6.910512 21 C 6.593795 8.840141 3.731543 4.830830 7.790164 22 C 7.315488 9.569805 4.876908 3.508051 8.409567 23 C 7.228488 9.448529 5.082841 2.596128 8.228980 24 C 6.402856 8.577986 4.250880 3.509154 7.398166 25 C 5.572152 7.763713 2.869476 4.832730 6.694389 26 C 3.974794 4.258985 4.436157 11.377567 4.571694 27 C 4.318628 4.307263 5.220206 11.593866 4.644885 28 C 5.384468 4.840114 6.568732 12.923454 5.462035 29 C 6.077297 5.305175 7.225924 13.985090 6.143833 30 C 5.838432 5.262097 6.684971 13.814203 6.087949 31 C 4.854497 4.757397 5.348722 12.572522 5.350177 32 H 2.099379 2.151779 6.388361 9.748084 1.080648 33 H 3.230186 2.150226 6.131335 12.295990 3.149486 34 H 3.196830 4.953850 1.989093 8.185377 4.315631 35 H 5.108310 6.105179 3.321274 10.944458 6.143879 36 H 6.963916 8.968305 3.350659 7.705474 8.270300 37 H 6.962677 9.159939 4.068343 5.637023 8.184498 38 H 8.148834 10.386779 5.836384 3.486446 9.215167 39 H 6.656472 8.724211 4.893688 3.488569 7.530018 40 H 5.151278 7.234370 2.520582 5.648859 6.243723 41 H 4.115240 4.381580 4.989537 10.819217 4.448708 42 H 7.014200 6.012408 8.301157 14.995913 6.952490 43 H 6.635115 5.943189 7.431668 14.705188 6.862544 44 H 3.262832 3.973284 4.035704 10.906519 4.128596 45 H 2.517044 4.195414 2.730767 9.136745 3.752602 46 H 5.578991 6.864230 2.969697 9.615427 6.578053 47 H 6.621083 7.852121 3.465588 10.532072 7.696645 48 H 6.030033 6.830248 4.170489 11.310951 6.892786 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337453 1.550170 0.000000 14 C 4.755683 2.547985 1.560059 0.000000 15 C 5.826000 3.914212 2.550751 1.534577 0.000000 16 C 5.433965 2.956617 2.519087 1.506595 2.483367 17 C 7.215312 4.762326 4.811562 3.914158 4.678263 18 C 6.676627 4.354649 4.269940 3.670102 4.345216 19 C 10.405445 8.932829 8.939939 8.923905 9.256600 20 C 7.401344 5.332677 5.288846 4.937125 5.476674 21 C 8.389596 6.364592 6.525118 6.143608 6.766539 22 C 9.275346 7.444706 7.595367 7.343220 7.880863 23 C 9.276354 7.635757 7.630908 7.538012 7.919883 24 C 8.393843 6.804057 6.610693 6.600956 6.860541 25 C 7.410500 5.606928 5.353541 5.237972 5.549813 26 C 3.204846 2.506217 1.524008 2.531158 3.007443 27 C 3.585788 3.567372 2.536667 3.624137 3.676919 28 C 4.216071 4.697443 3.806866 4.769540 4.686273 29 C 4.522016 5.053060 4.347782 5.121564 5.140115 30 C 4.220704 4.367318 3.843092 4.414620 4.682503 31 C 3.565554 3.090522 2.553928 3.112108 3.645288 32 H 3.131690 4.459109 5.181263 6.615914 7.564970 33 H 1.081526 2.858230 3.533798 4.812070 5.838696 34 H 4.330550 2.639183 1.931182 2.516931 3.080913 35 H 4.882057 2.764147 2.165460 1.093078 2.160176 36 H 8.138621 5.719259 5.869602 4.950119 5.679280 37 H 8.625070 6.510603 6.806995 6.303875 7.043740 38 H 10.114041 8.304089 8.555268 8.274770 8.862257 39 H 8.648550 7.269308 6.960563 7.081618 7.203362 40 H 6.857362 5.126904 4.641877 4.613484 4.772167 41 H 3.893031 3.818179 2.738815 3.875532 3.820463 42 H 5.345605 6.097972 5.430693 6.173528 6.109560 43 H 4.877133 5.043948 4.688095 5.085036 5.399722 44 H 2.739811 1.091309 2.188556 2.812826 4.236295 45 H 3.312782 1.091497 2.178737 2.764243 4.187536 46 H 5.995617 4.196730 2.768766 2.164384 1.091919 47 H 6.786051 4.711301 3.502286 2.170087 1.092080 48 H 5.787713 4.240021 2.811287 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737538 6.609163 5.702665 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715906 3.024817 2.502025 3.721409 1.400894 22 C 5.973022 4.402656 3.774264 2.455102 2.421011 23 C 6.315639 5.195994 4.264347 1.438329 2.790114 24 C 5.539664 4.938893 3.764967 2.455423 2.420930 25 C 4.155424 3.758403 2.487088 3.722705 1.400266 26 C 3.861099 6.236592 5.760363 10.324577 6.780053 27 C 4.887742 7.254515 6.588927 10.604571 7.422730 28 C 6.137823 8.539382 7.938890 11.952568 8.804183 29 C 6.574856 8.973967 8.562235 12.974722 9.576882 30 C 5.853881 8.177512 7.947016 12.754508 9.093680 31 C 4.505688 6.812057 6.585292 11.493593 7.752660 32 H 6.794397 8.027947 7.129954 8.996337 7.234685 33 H 5.689551 7.596773 7.198250 11.304556 8.074356 34 H 2.498514 4.254648 3.238598 7.131599 3.837376 35 H 2.120639 4.258132 4.328279 9.804368 5.703434 36 H 3.489110 1.079825 2.209507 6.601056 2.936011 37 H 4.817913 2.735733 2.724553 4.588809 2.160536 38 H 6.862121 5.069347 4.649797 2.672808 3.405717 39 H 6.185193 5.879159 4.636420 2.673509 3.405666 40 H 3.775454 4.026353 2.685159 4.598349 2.150296 41 H 4.926456 7.183801 6.342026 9.873592 6.990619 42 H 7.640132 10.040754 9.640469 14.000251 10.650482 43 H 6.487058 8.716804 8.629860 13.627466 9.850504 44 H 3.345131 5.071589 4.942255 9.817314 6.063201 45 H 2.569448 3.921494 3.503308 8.052626 4.427156 46 H 2.756641 4.792191 4.175600 8.556191 5.070470 47 H 2.695585 4.495163 4.396659 9.427718 5.582091 48 H 3.437607 5.711938 5.400007 10.231286 6.522213 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791004 2.428474 1.398923 0.000000 25 C 2.416862 2.791649 2.407601 1.387000 0.000000 26 C 8.039700 9.088890 9.052703 7.960430 6.744944 27 C 8.742987 9.662099 9.429785 8.224129 7.130903 28 C 10.124849 11.048129 10.798514 9.574717 8.501722 29 C 10.856421 11.878740 11.758051 10.592738 9.439695 30 C 10.305045 11.424547 11.465013 10.395844 9.157450 31 C 8.941641 10.082124 10.177885 9.157416 7.889918 32 H 8.031671 8.485559 8.196294 7.411069 6.895988 33 H 9.086046 10.059209 10.122918 9.227751 8.162416 34 H 5.161043 6.046582 5.877824 4.761842 3.580744 35 H 6.797575 8.069320 8.395011 7.546211 6.170060 36 H 2.925182 4.245387 5.260725 5.278619 4.282392 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145665 1.083807 41 H 8.332255 9.136739 8.770682 7.509926 6.517886 42 H 11.935843 12.948634 12.801981 11.617381 10.484456 43 H 11.011479 12.183014 12.309350 11.289482 10.019124 44 H 7.008715 8.169507 8.489990 7.733537 6.498899 45 H 5.361572 6.453517 6.740550 6.028534 4.845759 46 H 6.427444 7.413080 7.282467 6.126893 4.895404 47 H 6.781941 7.935325 8.076701 7.110748 5.798523 48 H 7.826863 8.927791 8.917620 7.806825 6.524843 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540759 5.471665 6.257558 7.030349 7.084579 33 H 3.038492 3.522534 3.890545 3.874913 3.430510 34 H 3.200153 3.616441 5.002472 5.883955 5.639437 35 H 2.741853 4.021309 4.968899 5.020346 4.064576 36 H 7.287556 8.328413 9.606752 10.007816 9.164828 37 H 8.326340 9.168267 10.531927 11.147215 10.472167 38 H 10.062378 10.680533 12.066684 12.865778 12.364964 39 H 8.198363 8.280096 9.582917 10.695516 10.638743 40 H 5.936227 6.206502 7.557935 8.548021 8.358884 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874755 3.381178 2.166664 1.083613 44 H 2.743356 3.986072 4.912565 4.963866 4.030673 45 H 3.457080 4.471203 5.688123 6.112649 5.416165 46 H 3.348591 3.696513 4.803832 5.520221 5.293090 47 H 4.008414 4.732345 5.658975 5.992654 5.437891 48 H 2.668312 3.178567 3.940600 4.284058 3.914594 31 32 33 34 35 31 C 0.000000 32 H 6.387107 0.000000 33 H 2.975621 4.164453 0.000000 34 H 4.435080 4.943892 4.908533 0.000000 35 H 2.795158 7.125464 4.727478 3.521263 0.000000 36 H 7.803609 8.848458 8.522594 5.294952 5.201031 37 H 9.090485 8.496002 9.251895 5.689626 6.804099 38 H 11.009093 9.252749 10.899733 7.070267 8.938487 39 H 9.472644 7.447751 9.512657 5.041690 8.089526 40 H 7.147430 6.504702 7.574830 2.790631 5.628688 41 H 3.371744 5.127949 4.106750 3.184375 4.515702 42 H 3.388299 7.790162 4.636838 6.936791 6.027324 43 H 2.134360 7.878982 3.949435 6.557289 4.532515 44 H 2.796471 5.164342 2.700423 3.627719 2.583754 45 H 4.097984 4.600120 3.801251 2.521756 3.093843 46 H 4.290350 7.312740 6.170766 2.632722 3.062786 47 H 4.443581 8.541666 6.760775 3.904572 2.515628 48 H 3.114253 7.776419 5.645524 3.731979 2.484138 36 37 38 39 40 36 H 0.000000 37 H 2.306175 0.000000 38 H 4.709966 2.464869 0.000000 39 H 6.292950 4.959580 4.301173 0.000000 40 H 4.751901 4.297531 4.959421 2.479879 0.000000 41 H 8.260567 8.870307 10.178183 7.461117 5.545952 42 H 11.070028 12.230316 13.939953 11.681305 9.573503 43 H 9.652083 11.092731 13.090097 11.586765 9.265013 44 H 5.958095 7.007020 8.971797 8.262513 6.071510 45 H 4.827744 5.469960 7.274729 6.601162 4.537667 46 H 5.805227 6.863082 8.440615 6.355014 4.010121 47 H 5.388720 6.970696 8.869183 7.527350 5.132216 48 H 6.710765 8.106394 9.919734 8.072646 5.681716 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479966 5.961036 4.502695 0.000000 45 H 4.552119 7.167962 6.064812 1.778415 0.000000 46 H 3.524998 6.483656 6.129859 4.755634 4.375157 47 H 4.897462 6.913617 6.022617 4.918733 4.847411 48 H 3.518083 5.187034 4.626088 4.443799 4.750878 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775862 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361360 0.0722608 0.0650451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9200939392 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000026 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1831. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2646 39. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1831. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2345 1313. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000118 -0.000003346 -0.000001513 2 9 -0.000001004 -0.000001452 -0.000000341 3 9 0.000001373 0.000003433 0.000001112 4 8 0.000000549 0.000001001 0.000000280 5 7 -0.000002239 0.000000947 0.000001102 6 7 -0.000002381 0.000001545 0.000001396 7 7 -0.000003313 0.000002549 0.000002169 8 7 0.000000697 -0.000001027 -0.000000712 9 7 0.000001208 0.000001227 0.000000155 10 6 -0.000002967 0.000002511 0.000002066 11 6 -0.000002787 0.000001287 0.000001489 12 6 -0.000001507 -0.000000301 0.000000374 13 6 -0.000000104 0.000000029 -0.000000008 14 6 0.000000635 -0.000001211 -0.000000747 15 6 0.000002161 -0.000000887 -0.000001062 16 6 0.000000357 -0.000001787 -0.000000969 17 6 -0.000000010 -0.000003081 -0.000001430 18 6 0.000000429 -0.000001750 -0.000000934 19 6 0.000001056 0.000000717 -0.000000054 20 6 0.000000594 -0.000001146 -0.000000625 21 6 0.000000050 -0.000001750 -0.000000790 22 6 0.000000289 -0.000001201 -0.000000619 23 6 0.000000917 0.000000079 -0.000000251 24 6 0.000001449 0.000000704 -0.000000052 25 6 0.000001316 0.000000077 -0.000000367 26 6 0.000000043 0.000000581 0.000000224 27 6 0.000000694 0.000001767 0.000000589 28 6 0.000000768 0.000002221 0.000000774 29 6 0.000000238 0.000001503 0.000000574 30 6 -0.000000350 0.000000223 0.000000258 31 6 -0.000000426 -0.000000187 0.000000046 32 1 -0.000003182 0.000003319 0.000002493 33 1 -0.000002847 0.000001000 0.000001344 34 1 0.000000581 0.000000633 0.000000130 35 1 0.000000197 -0.000001968 -0.000000935 36 1 -0.000000061 -0.000003848 -0.000001698 37 1 -0.000000495 -0.000002720 -0.000001080 38 1 -0.000000184 -0.000001656 -0.000000689 39 1 0.000001953 0.000001701 0.000000150 40 1 0.000001666 0.000000613 -0.000000279 41 1 0.000001087 0.000002379 0.000000741 42 1 0.000000354 0.000001882 0.000000733 43 1 -0.000000744 -0.000000388 0.000000063 44 1 -0.000002098 -0.000000996 0.000000175 45 1 -0.000001713 -0.000000656 0.000000262 46 1 0.000002639 -0.000000181 -0.000000900 47 1 0.000002667 -0.000001785 -0.000001641 48 1 0.000002324 -0.000000606 -0.000001003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003848 RMS 0.000001444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000074 RMS 0.000000019 Search for a local minimum. Step number 159 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 159 DE= -5.46D-12 DEPred=-4.88D-11 R= 1.12D-01 Trust test= 1.12D-01 RLast= 9.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00204 0.00307 0.00342 0.00554 0.00700 Eigenvalues --- 0.00862 0.01022 0.01317 0.01495 0.01648 Eigenvalues --- 0.01750 0.01832 0.01930 0.02101 0.02112 Eigenvalues --- 0.02153 0.02162 0.02195 0.02200 0.02205 Eigenvalues --- 0.02212 0.02220 0.02227 0.02234 0.02243 Eigenvalues --- 0.02268 0.02276 0.02287 0.02338 0.02474 Eigenvalues --- 0.02491 0.02807 0.03203 0.03739 0.04586 Eigenvalues --- 0.04886 0.05168 0.05396 0.05508 0.05599 Eigenvalues --- 0.05668 0.06044 0.06678 0.06824 0.07035 Eigenvalues --- 0.07976 0.08247 0.08717 0.09532 0.12767 Eigenvalues --- 0.15027 0.15688 0.15949 0.15984 0.15987 Eigenvalues --- 0.16002 0.16005 0.16005 0.16012 0.16014 Eigenvalues --- 0.16048 0.16089 0.16276 0.17225 0.17754 Eigenvalues --- 0.18969 0.20197 0.21973 0.22034 0.22218 Eigenvalues --- 0.22971 0.22995 0.23458 0.23813 0.24209 Eigenvalues --- 0.24499 0.24660 0.24961 0.24975 0.25001 Eigenvalues --- 0.25176 0.25733 0.25913 0.26423 0.28041 Eigenvalues --- 0.29380 0.29564 0.30240 0.31245 0.31700 Eigenvalues --- 0.33340 0.34317 0.34531 0.34644 0.34686 Eigenvalues --- 0.34770 0.35022 0.35045 0.35456 0.35492 Eigenvalues --- 0.35517 0.35549 0.35571 0.35601 0.35704 Eigenvalues --- 0.35759 0.35879 0.36119 0.36500 0.38192 Eigenvalues --- 0.38528 0.39954 0.40565 0.42587 0.42705 Eigenvalues --- 0.43315 0.44137 0.45838 0.46290 0.46714 Eigenvalues --- 0.46977 0.47136 0.47388 0.47807 0.47862 Eigenvalues --- 0.48120 0.49497 0.50525 0.52619 0.52842 Eigenvalues --- 0.53515 0.54115 0.54491 0.56867 0.60117 Eigenvalues --- 0.65158 0.68757 1.31058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-3.82414896D-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= 2.04242955D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000259 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27812 -0.00000 0.00000 -0.00000 -0.00000 3.27812 R2 3.24509 -0.00000 0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 0.00000 0.00000 0.00000 0.00000 2.65472 R6 1.84069 0.00000 0.00000 0.00000 0.00000 1.84069 R7 2.54744 -0.00000 0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 -0.00000 0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 -0.00000 0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 -0.00000 0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R12 2.49454 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 0.00000 0.00000 0.00000 0.00000 2.45928 R14 2.61010 0.00000 0.00000 0.00000 0.00000 2.61010 R15 2.18792 -0.00000 0.00000 -0.00000 -0.00000 2.18792 R16 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R17 2.04379 -0.00000 0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 -0.00000 0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.94808 0.00000 0.00000 0.00000 0.00000 2.94808 R22 2.87996 -0.00000 0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 -0.00000 0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 -0.00000 0.00000 -0.00000 -0.00000 2.84705 R25 2.06562 -0.00000 0.00000 -0.00000 -0.00000 2.06562 R26 2.06343 0.00000 0.00000 0.00000 0.00000 2.06343 R27 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58320 0.00000 0.00000 0.00000 0.00000 2.58320 R30 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 0.00000 0.00000 0.00000 0.00000 2.78605 R32 2.71805 -0.00000 0.00000 -0.00000 -0.00000 2.71805 R33 2.64731 0.00000 0.00000 0.00000 0.00000 2.64731 R34 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R35 2.61895 0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R37 2.64540 -0.00000 0.00000 -0.00000 -0.00000 2.64540 R38 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 R39 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R40 2.62105 0.00000 0.00000 0.00000 0.00000 2.62105 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63477 0.00000 0.00000 0.00000 0.00000 2.63477 R44 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R45 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R46 2.04525 0.00000 0.00000 0.00000 0.00000 2.04525 R47 2.61831 0.00000 0.00000 0.00000 0.00000 2.61831 R48 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61669 -0.00000 0.00000 -0.00000 -0.00000 2.61669 R51 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 A1 1.56220 0.00000 0.00000 0.00000 0.00000 1.56220 A2 1.87019 0.00000 0.00000 0.00000 0.00000 1.87019 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11010 -0.00000 0.00000 -0.00000 -0.00000 2.11010 A5 2.25696 -0.00000 0.00000 -0.00000 -0.00000 2.25696 A6 1.79034 -0.00000 0.00000 -0.00000 -0.00000 1.79034 A7 1.78701 -0.00000 0.00000 -0.00000 -0.00000 1.78701 A8 1.95474 -0.00000 0.00000 0.00000 0.00000 1.95474 A9 2.00678 -0.00000 0.00000 -0.00000 -0.00000 2.00678 A10 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A11 2.15231 -0.00000 0.00000 -0.00000 -0.00000 2.15231 A12 1.92665 0.00000 0.00000 -0.00000 -0.00000 1.92665 A13 2.14307 0.00000 0.00000 0.00000 0.00000 2.14307 A14 2.21343 -0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94488 -0.00000 0.00000 -0.00000 -0.00000 1.94488 A16 1.90357 0.00000 0.00000 -0.00000 -0.00000 1.90357 A17 1.85871 0.00000 0.00000 0.00000 0.00000 1.85871 A18 1.93203 -0.00000 0.00000 -0.00000 -0.00000 1.93203 A19 1.91832 0.00000 0.00000 0.00000 0.00000 1.91832 A20 1.90455 -0.00000 0.00000 0.00000 0.00000 1.90455 A21 1.91323 -0.00000 0.00000 -0.00000 -0.00000 1.91323 A22 1.93146 0.00000 0.00000 0.00000 0.00000 1.93146 A23 1.86668 0.00000 0.00000 -0.00000 -0.00000 1.86668 A24 1.92012 0.00000 0.00000 0.00000 0.00000 1.92012 A25 1.90626 -0.00000 0.00000 -0.00000 -0.00000 1.90626 A26 1.92525 -0.00000 0.00000 0.00000 0.00000 1.92525 A27 1.93770 -0.00000 0.00000 -0.00000 -0.00000 1.93770 A28 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A29 1.88702 0.00000 0.00000 0.00000 0.00000 1.88702 A30 1.91087 -0.00000 0.00000 -0.00000 -0.00000 1.91087 A31 1.91011 0.00000 0.00000 -0.00000 -0.00000 1.91011 A32 1.88964 -0.00000 0.00000 -0.00000 -0.00000 1.88964 A33 1.91705 0.00000 0.00000 0.00000 0.00000 1.91705 A34 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A35 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A36 1.90015 -0.00000 0.00000 -0.00000 -0.00000 1.90015 A37 1.89871 -0.00000 0.00000 -0.00000 -0.00000 1.89871 A38 1.89408 -0.00000 0.00000 -0.00000 -0.00000 1.89408 A39 1.98777 -0.00000 0.00000 -0.00000 -0.00000 1.98777 A40 2.13580 0.00000 0.00000 0.00000 0.00000 2.13580 A41 2.15944 -0.00000 0.00000 -0.00000 -0.00000 2.15944 A42 1.92602 -0.00000 0.00000 -0.00000 -0.00000 1.92602 A43 2.11003 0.00000 0.00000 0.00000 0.00000 2.11003 A44 2.24687 -0.00000 0.00000 -0.00000 -0.00000 2.24687 A45 1.99397 -0.00000 0.00000 -0.00000 -0.00000 1.99397 A46 2.08477 -0.00000 0.00000 -0.00000 -0.00000 2.08477 A47 2.20435 0.00000 0.00000 0.00000 0.00000 2.20435 A48 2.11087 0.00000 0.00000 0.00000 0.00000 2.11087 A49 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A50 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08159 A51 2.10532 -0.00000 0.00000 -0.00000 -0.00000 2.10532 A52 2.09789 0.00000 0.00000 0.00000 0.00000 2.09789 A53 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A54 2.08665 0.00000 0.00000 0.00000 0.00000 2.08665 A55 2.10323 -0.00000 0.00000 -0.00000 -0.00000 2.10323 A56 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A57 2.09026 -0.00000 0.00000 -0.00000 -0.00000 2.09026 A58 2.09188 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2.09680 A77 2.12366 0.00000 0.00000 0.00000 0.00000 2.12366 A78 2.07872 0.00000 0.00000 0.00000 0.00000 2.07872 A79 2.12408 -0.00000 0.00000 -0.00000 -0.00000 2.12408 A80 2.08038 -0.00000 0.00000 0.00000 0.00000 2.08038 A81 2.07886 -0.00000 0.00000 0.00000 0.00000 2.07886 A82 2.05521 0.00000 0.00000 0.00000 0.00000 2.05521 A83 2.14905 0.00000 0.00000 -0.00000 -0.00000 2.14905 A84 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 A85 3.14239 -0.00000 0.00000 -0.00000 -0.00000 3.14239 D1 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D2 3.12117 -0.00000 0.00000 -0.00000 -0.00000 3.12117 D3 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D4 -3.11191 0.00000 0.00000 0.00000 0.00000 -3.11190 D5 1.22208 0.00000 0.00000 0.00000 0.00000 1.22208 D6 -0.89884 -0.00000 0.00000 0.00000 0.00000 -0.89884 D7 -2.99643 -0.00000 0.00000 -0.00000 -0.00000 -2.99643 D8 0.00661 0.00000 0.00000 0.00000 0.00000 0.00661 D9 3.08373 0.00000 0.00000 0.00000 0.00000 3.08373 D10 -0.00806 -0.00000 0.00000 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-3.14066 D120 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D121 3.13044 0.00000 0.00000 0.00000 0.00000 3.13044 D122 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D123 -0.01003 0.00000 0.00000 0.00000 0.00000 -0.01003 D124 -3.13907 -0.00000 0.00000 -0.00000 -0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-4.161059D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963075 7.943595 6.660921 2 9 0 -2.017617 10.800401 2.891147 3 9 0 2.343906 9.541014 -0.062687 4 8 0 1.107458 8.410653 4.434433 5 7 0 1.136172 11.165355 5.059632 6 7 0 2.178876 10.894552 5.869980 7 7 0 2.712446 12.542349 4.419273 8 7 0 -0.481845 7.355709 6.489846 9 7 0 3.710816 4.230094 12.044765 10 6 0 3.096960 11.744476 5.450726 11 6 0 1.473370 12.143671 4.199515 12 6 0 -0.086381 10.390968 5.135932 13 6 0 -0.045358 9.171863 4.179309 14 6 0 -1.329335 8.305124 4.363566 15 6 0 -1.300569 7.076335 3.444774 16 6 0 -1.461626 7.858339 5.796294 17 6 0 -2.194863 7.254217 8.033319 18 6 0 -0.875569 7.013290 7.768696 19 6 0 2.937376 4.703035 11.324614 20 6 0 0.107867 6.426486 8.697198 21 6 0 -0.142422 6.376751 10.074655 22 6 0 0.779866 5.809644 10.939790 23 6 0 1.975712 5.289878 10.430408 24 6 0 2.242107 5.342196 9.058081 25 6 0 1.310314 5.908379 8.200779 26 6 0 0.057524 9.665802 2.741241 27 6 0 1.171720 9.358319 1.961509 28 6 0 1.260255 9.850194 0.668259 29 6 0 0.278750 10.647984 0.102639 30 6 0 -0.837665 10.960994 0.871648 31 6 0 -0.925916 10.468067 2.162623 32 1 0 4.074913 11.795113 5.907721 33 1 0 0.791978 12.527164 3.452297 34 1 0 0.984166 7.984352 5.301522 35 1 0 -2.195674 8.924097 4.116281 36 1 0 -2.751522 7.048792 8.935513 37 1 0 -1.056133 6.799143 10.478811 38 1 0 0.585202 5.774212 12.005611 39 1 0 3.171195 4.938556 8.671784 40 1 0 1.505910 5.946685 7.135456 41 1 0 1.964073 8.743445 2.368299 42 1 0 0.391086 11.011758 -0.911540 43 1 0 -1.638638 11.581034 0.486668 44 1 0 -0.933295 11.037685 4.900457 45 1 0 -0.173291 10.049970 6.169147 46 1 0 -0.411249 6.478193 3.653638 47 1 0 -2.187186 6.460194 3.608845 48 1 0 -1.280150 7.382884 2.396566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823528 0.000000 3 F 8.713363 5.416095 0.000000 4 O 4.663114 4.225958 4.799022 0.000000 5 N 5.454144 3.844725 5.507746 2.824904 0.000000 6 N 5.981086 5.147122 6.087351 3.062431 1.348047 7 N 7.641012 5.267168 5.406645 4.432508 2.188793 8 N 2.555656 5.212978 7.462983 2.804196 4.379143 9 N 9.344341 12.640119 13.291528 9.064861 10.174415 10 C 7.255018 5.796691 5.984987 4.013146 2.081592 11 C 6.586441 3.962726 5.069323 3.758258 1.345587 12 C 4.073155 2.989376 5.801238 2.416402 1.449184 13 C 4.022451 2.863792 4.882559 1.404818 2.478910 14 C 2.842121 2.977945 5.883183 2.440107 3.839812 15 C 3.722857 3.832666 5.626645 2.925479 5.026486 16 C 1.734704 4.171898 7.186176 2.959715 4.269377 17 C 1.717227 6.248901 9.559037 5.019427 5.935959 18 C 2.539747 6.279886 8.836570 4.123388 5.350306 19 C 8.189420 11.526197 12.386641 8.035523 9.179102 20 C 3.984813 7.573575 9.562204 4.807002 6.061862 21 C 4.697304 8.642212 10.906883 6.124627 7.050956 22 C 6.072238 9.874929 11.722792 7.013718 7.961586 23 C 6.755950 10.156426 11.327523 6.815043 8.004454 24 C 6.293455 9.271911 10.041357 5.664007 7.149816 25 C 4.977462 7.949792 9.085660 4.526355 6.126412 26 C 5.239647 2.369810 3.620101 2.354710 2.964302 27 C 6.417355 3.621561 2.346225 2.649066 3.586783 28 C 7.575199 4.072908 1.343195 4.034810 4.585761 29 C 7.799628 3.615565 2.348954 4.945386 5.057136 30 C 6.865693 2.344451 3.607177 4.793869 4.634329 31 C 5.545958 1.353885 4.062410 3.678136 3.623683 32 H 8.058212 6.870815 6.612347 4.736131 3.122827 33 H 6.738308 3.345209 4.866281 4.243793 2.134601 34 H 4.174966 4.769774 5.748637 0.974052 3.193806 35 H 2.832928 2.247926 6.200980 3.357905 4.124845 36 H 2.453405 7.151751 10.636830 6.083265 6.861684 37 H 4.418426 8.631754 11.410579 6.619109 7.296404 38 H 6.772164 10.728965 12.764234 8.034072 8.809915 39 H 7.120611 9.731432 9.907473 5.854025 7.480774 40 H 4.917790 7.347650 8.089172 3.677693 5.628523 41 H 6.583551 4.512016 2.586519 2.261294 3.714074 42 H 8.832110 4.506323 2.587884 5.988185 6.019439 43 H 7.287420 2.556273 4.508229 5.759966 5.365106 44 H 4.097881 2.295514 6.132934 3.359040 2.079503 45 H 3.530092 3.835357 6.740258 2.708673 2.046900 46 H 4.207489 4.673681 5.548227 2.578860 5.132332 47 H 3.481041 4.402413 6.595635 3.916704 5.940373 48 H 4.618588 3.530990 4.882544 3.303012 5.218968 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470691 6.433662 0.000000 9 N 9.213566 11.324242 7.629220 0.000000 10 C 1.319479 1.359539 5.757508 10.016193 0.000000 11 C 2.201929 1.320056 5.656241 11.365686 2.088283 12 C 2.433889 3.602149 3.346979 10.005351 3.473433 13 C 3.282262 4.361565 2.971114 10.019747 4.255467 14 C 4.613238 5.856038 2.478043 10.050364 5.709917 15 C 5.706745 6.850639 3.165568 10.352532 6.719646 16 C 4.741020 6.423319 1.301393 8.886041 6.000182 17 C 6.087830 8.068913 2.308038 7.753327 7.405107 18 C 5.291403 7.393442 1.381205 6.860458 6.598340 19 C 8.286328 10.449363 6.488662 1.157800 9.171146 20 C 5.678543 7.904952 2.466499 5.386241 6.910519 21 C 6.593803 8.840148 3.731544 4.830830 7.790172 22 C 7.315497 9.569814 4.876908 3.508051 8.409577 23 C 7.228495 9.448538 5.082841 2.596128 8.228990 24 C 6.402862 8.577993 4.250880 3.509154 7.398174 25 C 5.572158 7.763719 2.869475 4.832730 6.694395 26 C 3.974792 4.258983 4.436157 11.377567 4.571692 27 C 4.318625 4.307261 5.220207 11.593867 4.644882 28 C 5.384464 4.840110 6.568733 12.923454 5.462031 29 C 6.077294 5.305170 7.225925 13.985091 6.143829 30 C 5.838430 5.262093 6.684971 13.814204 6.087945 31 C 4.854495 4.757394 5.348722 12.572523 5.350175 32 H 2.099379 2.151779 6.388366 9.748097 1.080648 33 H 3.230186 2.150226 6.131336 12.295996 3.149486 34 H 3.196832 4.953852 1.989094 8.185377 4.315633 35 H 5.108311 6.105178 3.321274 10.944458 6.143879 36 H 6.963920 8.968307 3.350659 7.705474 8.270304 37 H 6.962685 9.159946 4.068343 5.637023 8.184506 38 H 8.148843 10.386788 5.836384 3.486445 9.215177 39 H 6.656477 8.724218 4.893688 3.488569 7.530025 40 H 5.151281 7.234374 2.520581 5.648859 6.243728 41 H 4.115237 4.381579 4.989537 10.819217 4.448705 42 H 7.014196 6.012403 8.301157 14.995913 6.952485 43 H 6.635112 5.943184 7.431668 14.705189 6.862541 44 H 3.262832 3.973284 4.035704 10.906521 4.128596 45 H 2.517044 4.195414 2.730768 9.136747 3.752602 46 H 5.578992 6.864231 2.969696 9.615425 6.578054 47 H 6.621084 7.852121 3.465588 10.532071 7.696646 48 H 6.030032 6.830246 4.170488 11.310949 6.892784 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337452 1.550170 0.000000 14 C 4.755682 2.547985 1.560059 0.000000 15 C 5.825999 3.914212 2.550751 1.534577 0.000000 16 C 5.433965 2.956617 2.519088 1.506595 2.483367 17 C 7.215314 4.762327 4.811563 3.914158 4.678263 18 C 6.676629 4.354649 4.269940 3.670102 4.345216 19 C 10.405451 8.932832 8.939940 8.923904 9.256598 20 C 7.401348 5.332679 5.288847 4.937125 5.476673 21 C 8.389601 6.364594 6.525119 6.143608 6.766538 22 C 9.275352 7.444709 7.595369 7.343220 7.880862 23 C 9.276360 7.635759 7.630909 7.538012 7.919882 24 C 8.393848 6.804058 6.610693 6.600956 6.860540 25 C 7.410504 5.606929 5.353541 5.237971 5.549812 26 C 3.204844 2.506216 1.524008 2.531158 3.007443 27 C 3.585785 3.567372 2.536667 3.624137 3.676920 28 C 4.216068 4.697443 3.806866 4.769540 4.686273 29 C 4.522012 5.053059 4.347782 5.121564 5.140116 30 C 4.220700 4.367318 3.843092 4.414620 4.682502 31 C 3.565551 3.090522 2.553928 3.112108 3.645288 32 H 3.131690 4.459109 5.181263 6.615915 7.564971 33 H 1.081526 2.858230 3.533797 4.812068 5.838694 34 H 4.330551 2.639183 1.931182 2.516932 3.080913 35 H 4.882056 2.764148 2.165460 1.093078 2.160175 36 H 8.138622 5.719259 5.869602 4.950119 5.679281 37 H 8.625076 6.510606 6.806997 6.303876 7.043739 38 H 10.114048 8.304092 8.555270 8.274770 8.862256 39 H 8.648554 7.269309 6.960563 7.081617 7.203361 40 H 6.857364 5.126903 4.641876 4.613483 4.772166 41 H 3.893030 3.818178 2.738815 3.875532 3.820464 42 H 5.345601 6.097972 5.430693 6.173528 6.109560 43 H 4.877129 5.043948 4.688095 5.085036 5.399722 44 H 2.739811 1.091309 2.188556 2.812825 4.236295 45 H 3.312782 1.091497 2.178737 2.764244 4.187537 46 H 5.995617 4.196730 2.768766 2.164384 1.091919 47 H 6.786050 4.711301 3.502286 2.170087 1.092080 48 H 5.787711 4.240021 2.811286 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737538 6.609164 5.702665 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715907 3.024817 2.502026 3.721409 1.400894 22 C 5.973022 4.402656 3.774264 2.455102 2.421011 23 C 6.315639 5.195995 4.264348 1.438329 2.790114 24 C 5.539664 4.938894 3.764967 2.455422 2.420930 25 C 4.155424 3.758403 2.487088 3.722705 1.400266 26 C 3.861099 6.236592 5.760364 10.324578 6.780054 27 C 4.887742 7.254516 6.588928 10.604572 7.422731 28 C 6.137823 8.539382 7.938890 11.952569 8.804183 29 C 6.574856 8.973967 8.562235 12.974723 9.576883 30 C 5.853881 8.177512 7.947016 12.754508 9.093680 31 C 4.505688 6.812057 6.585292 11.493594 7.752661 32 H 6.794400 8.027951 7.129960 8.996349 7.234694 33 H 5.689550 7.596773 7.198251 11.304562 8.074359 34 H 2.498515 4.254649 3.238599 7.131600 3.837377 35 H 2.120639 4.258132 4.328279 9.804368 5.703434 36 H 3.489110 1.079825 2.209507 6.601057 2.936012 37 H 4.817914 2.735733 2.724553 4.588809 2.160536 38 H 6.862121 5.069347 4.649797 2.672808 3.405717 39 H 6.185193 5.879159 4.636420 2.673509 3.405666 40 H 3.775453 4.026353 2.685159 4.598348 2.150296 41 H 4.926457 7.183801 6.342026 9.873592 6.990620 42 H 7.640132 10.040754 9.640469 14.000251 10.650482 43 H 6.487057 8.716804 8.629860 13.627467 9.850505 44 H 3.345130 5.071588 4.942254 9.817315 6.063201 45 H 2.569450 3.921496 3.503310 8.052628 4.427158 46 H 2.756641 4.792191 4.175599 8.556188 5.070469 47 H 2.695585 4.495164 4.396659 9.427717 5.582091 48 H 3.437607 5.711938 5.400006 10.231284 6.522212 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791004 2.428474 1.398923 0.000000 25 C 2.416862 2.791649 2.407601 1.387000 0.000000 26 C 8.039701 9.088891 9.052704 7.960430 6.744944 27 C 8.742988 9.662100 9.429786 8.224129 7.130903 28 C 10.124850 11.048130 10.798515 9.574717 8.501722 29 C 10.856422 11.878741 11.758052 10.592738 9.439695 30 C 10.305046 11.424548 11.465013 10.395844 9.157450 31 C 8.941643 10.082126 10.177885 9.157416 7.889918 32 H 8.031681 8.485570 8.196306 7.411079 6.895996 33 H 9.086050 10.059214 10.122923 9.227755 8.162418 34 H 5.161044 6.046583 5.877825 4.761842 3.580744 35 H 6.797576 8.069321 8.395011 7.546211 6.170059 36 H 2.925182 4.245388 5.260725 5.278620 4.282393 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875633 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145665 1.083807 41 H 8.332256 9.136739 8.770683 7.509926 6.517885 42 H 11.935844 12.948635 12.801981 11.617381 10.484456 43 H 11.011481 12.183015 12.309351 11.289482 10.019124 44 H 7.008716 8.169509 8.489992 7.733538 6.498899 45 H 5.361575 6.453520 6.740552 6.028535 4.845760 46 H 6.427442 7.413078 7.282464 6.126891 4.895402 47 H 6.781941 7.935324 8.076700 7.110747 5.798523 48 H 7.826862 8.927790 8.917619 7.806823 6.524842 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540757 5.471662 6.257553 7.030344 7.084575 33 H 3.038490 3.522532 3.890542 3.874910 3.430506 34 H 3.200153 3.616441 5.002471 5.883955 5.639437 35 H 2.741854 4.021310 4.968899 5.020346 4.064576 36 H 7.287557 8.328413 9.606753 10.007816 9.164828 37 H 8.326342 9.168268 10.531928 11.147216 10.472169 38 H 10.062379 10.680534 12.066685 12.865780 12.364966 39 H 8.198362 8.280096 9.582917 10.695515 10.638742 40 H 5.936226 6.206501 7.557934 8.548020 8.358883 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874755 3.381178 2.166664 1.083613 44 H 2.743356 3.986072 4.912566 4.963867 4.030673 45 H 3.457080 4.471202 5.688122 6.112648 5.416165 46 H 3.348592 3.696514 4.803833 5.520222 5.293090 47 H 4.008414 4.732345 5.658975 5.992654 5.437890 48 H 2.668312 3.178567 3.940600 4.284057 3.914593 31 32 33 34 35 31 C 0.000000 32 H 6.387104 0.000000 33 H 2.975617 4.164453 0.000000 34 H 4.435080 4.943894 4.908534 0.000000 35 H 2.795158 7.125465 4.727476 3.521264 0.000000 36 H 7.803608 8.848463 8.522594 5.294953 5.201031 37 H 9.090487 8.496012 9.251900 5.689628 6.804100 38 H 11.009094 9.252761 10.899738 7.070269 8.938488 39 H 9.472644 7.447760 9.512660 5.041690 8.089526 40 H 7.147429 6.504708 7.574831 2.790630 5.628688 41 H 3.371744 5.127947 4.106749 3.184374 4.515702 42 H 3.388299 7.790157 4.636835 6.936791 6.027324 43 H 2.134360 7.878979 3.949431 6.557289 4.532515 44 H 2.796471 5.164342 2.700423 3.627719 2.583754 45 H 4.097985 4.600120 3.801251 2.521757 3.093845 46 H 4.290350 7.312742 6.170766 2.632722 3.062786 47 H 4.443580 8.541667 6.760773 3.904573 2.515628 48 H 3.114252 7.776419 5.645521 3.731979 2.484138 36 37 38 39 40 36 H 0.000000 37 H 2.306174 0.000000 38 H 4.709966 2.464869 0.000000 39 H 6.292951 4.959580 4.301173 0.000000 40 H 4.751902 4.297531 4.959421 2.479880 0.000000 41 H 8.260568 8.870308 10.178184 7.461116 5.545951 42 H 11.070028 12.230317 13.939955 11.681305 9.573502 43 H 9.652082 11.092733 13.090099 11.586765 9.265012 44 H 5.958094 7.007022 8.971799 8.262513 6.071509 45 H 4.827745 5.469963 7.274732 6.601162 4.537667 46 H 5.805227 6.863081 8.440614 6.355012 4.010120 47 H 5.388721 6.970696 8.869182 7.527349 5.132215 48 H 6.710765 8.106394 9.919733 8.072644 5.681714 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479966 5.961037 4.502696 0.000000 45 H 4.552118 7.167962 6.064813 1.778415 0.000000 46 H 3.525000 6.483656 6.129859 4.755634 4.375157 47 H 4.897463 6.913617 6.022615 4.918732 4.847412 48 H 3.518083 5.187034 4.626088 4.443799 4.750879 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775862 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361360 0.0722608 0.0650451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9200572094 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000003 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1106 588. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 192. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2610 500. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 A.U. after 1 cycles NFock= 1 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 0.000000024 -0.000003555 -0.000001624 2 9 -0.000001044 -0.000001338 -0.000000257 3 9 0.000001333 0.000003402 0.000001085 4 8 0.000000451 0.000000941 0.000000347 5 7 -0.000002359 0.000000748 0.000001065 6 7 -0.000002423 0.000001593 0.000001464 7 7 -0.000003020 0.000002382 0.000002164 8 7 0.000000661 -0.000001010 -0.000000697 9 7 0.000001309 0.000001238 0.000000223 10 6 -0.000002919 0.000002545 0.000002092 11 6 -0.000002875 0.000001575 0.000001593 12 6 -0.000001629 -0.000000325 0.000000310 13 6 -0.000000024 0.000000129 0.000000035 14 6 0.000000700 -0.000001216 -0.000000710 15 6 0.000002174 -0.000000959 -0.000001117 16 6 0.000000445 -0.000001619 -0.000000936 17 6 0.000000178 -0.000003019 -0.000001391 18 6 0.000000399 -0.000001841 -0.000000856 19 6 0.000000902 0.000000782 -0.000000177 20 6 0.000000570 -0.000001150 -0.000000737 21 6 0.000000089 -0.000001749 -0.000000830 22 6 0.000000350 -0.000001143 -0.000000591 23 6 0.000000954 0.000000073 -0.000000141 24 6 0.000001406 0.000000693 -0.000000083 25 6 0.000001233 0.000000046 -0.000000350 26 6 0.000000187 0.000000442 0.000000164 27 6 0.000000599 0.000001781 0.000000568 28 6 0.000000722 0.000002218 0.000000876 29 6 0.000000336 0.000001478 0.000000555 30 6 -0.000000333 0.000000324 0.000000139 31 6 -0.000000386 -0.000000343 0.000000116 32 1 -0.000003227 0.000003287 0.000002484 33 1 -0.000002845 0.000001030 0.000001321 34 1 0.000000564 0.000000669 0.000000060 35 1 0.000000185 -0.000001948 -0.000000932 36 1 -0.000000071 -0.000003839 -0.000001693 37 1 -0.000000498 -0.000002692 -0.000001075 38 1 -0.000000171 -0.000001608 -0.000000715 39 1 0.000001954 0.000001668 0.000000138 40 1 0.000001654 0.000000562 -0.000000258 41 1 0.000001036 0.000002400 0.000000707 42 1 0.000000344 0.000001894 0.000000738 43 1 -0.000000770 -0.000000349 0.000000065 44 1 -0.000002040 -0.000001000 0.000000193 45 1 -0.000001722 -0.000000655 0.000000189 46 1 0.000002615 -0.000000152 -0.000000915 47 1 0.000002673 -0.000001786 -0.000001631 48 1 0.000002308 -0.000000606 -0.000000974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003839 RMS 0.000001442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000573 RMS 0.000000121 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 Trust test= 0.00D+00 RLast= 8.36D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00204 0.00307 0.00342 0.00554 0.00700 Eigenvalues --- 0.00862 0.01022 0.01317 0.01495 0.01648 Eigenvalues --- 0.01750 0.01832 0.01930 0.02101 0.02112 Eigenvalues --- 0.02153 0.02162 0.02195 0.02200 0.02205 Eigenvalues --- 0.02212 0.02220 0.02227 0.02234 0.02243 Eigenvalues --- 0.02268 0.02276 0.02287 0.02338 0.02474 Eigenvalues --- 0.02491 0.02807 0.03203 0.03739 0.04586 Eigenvalues --- 0.04886 0.05168 0.05396 0.05508 0.05599 Eigenvalues --- 0.05668 0.06044 0.06678 0.06824 0.07035 Eigenvalues --- 0.07976 0.08247 0.08717 0.09532 0.12767 Eigenvalues --- 0.15027 0.15688 0.15949 0.15984 0.15987 Eigenvalues --- 0.16002 0.16005 0.16005 0.16012 0.16014 Eigenvalues --- 0.16048 0.16089 0.16276 0.17225 0.17754 Eigenvalues --- 0.18969 0.20197 0.21973 0.22034 0.22218 Eigenvalues --- 0.22971 0.22995 0.23458 0.23813 0.24209 Eigenvalues --- 0.24499 0.24660 0.24961 0.24975 0.25001 Eigenvalues --- 0.25176 0.25733 0.25913 0.26423 0.28041 Eigenvalues --- 0.29380 0.29564 0.30240 0.31245 0.31700 Eigenvalues --- 0.33340 0.34317 0.34531 0.34644 0.34686 Eigenvalues --- 0.34770 0.35022 0.35045 0.35456 0.35492 Eigenvalues --- 0.35517 0.35549 0.35571 0.35601 0.35704 Eigenvalues --- 0.35759 0.35879 0.36119 0.36500 0.38192 Eigenvalues --- 0.38528 0.39954 0.40565 0.42587 0.42705 Eigenvalues --- 0.43315 0.44137 0.45838 0.46290 0.46714 Eigenvalues --- 0.46977 0.47136 0.47388 0.47807 0.47862 Eigenvalues --- 0.48120 0.49497 0.50525 0.52619 0.52842 Eigenvalues --- 0.53515 0.54115 0.54491 0.56867 0.60117 Eigenvalues --- 0.65158 0.68757 1.31058 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-3.08306218D-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= 2.04242956D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007968 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27812 -0.00000 0.00000 0.00000 0.00000 3.27812 R2 3.24509 0.00000 0.00000 0.00000 0.00000 3.24509 R3 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R4 2.53827 0.00000 0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 -0.00000 0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 -0.00000 0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 -0.00000 0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 0.00000 0.00000 0.00000 0.00000 2.54279 R9 2.73856 -0.00000 0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 -0.00000 0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 -0.00000 0.00000 0.00000 0.00000 2.56916 R12 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 -0.00000 0.00000 0.00000 0.00000 2.45928 R14 2.61010 -0.00000 0.00000 0.00000 0.00000 2.61010 R15 2.18792 0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 R17 2.04379 0.00000 0.00000 0.00000 0.00000 2.04379 R18 2.92940 0.00000 0.00000 0.00000 0.00000 2.92940 R19 2.06227 -0.00000 0.00000 -0.00000 -0.00000 2.06227 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.94808 -0.00000 0.00000 -0.00000 -0.00000 2.94808 R22 2.87996 -0.00000 0.00000 0.00000 0.00000 2.87996 R23 2.89993 0.00000 0.00000 0.00000 0.00000 2.89993 R24 2.84705 -0.00000 0.00000 0.00000 0.00000 2.84705 R25 2.06562 -0.00000 0.00000 -0.00000 -0.00000 2.06562 R26 2.06343 -0.00000 0.00000 0.00000 0.00000 2.06343 R27 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R28 2.06416 -0.00000 0.00000 -0.00000 -0.00000 2.06416 R29 2.58320 -0.00000 0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R31 2.78605 -0.00000 0.00000 -0.00000 -0.00000 2.78605 R32 2.71805 -0.00000 0.00000 -0.00000 -0.00000 2.71805 R33 2.64731 -0.00000 0.00000 -0.00000 -0.00000 2.64731 R34 2.64612 -0.00000 0.00000 0.00000 0.00000 2.64612 R35 2.61895 -0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R37 2.64540 -0.00000 0.00000 -0.00000 -0.00000 2.64540 R38 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 R39 2.64358 -0.00000 0.00000 0.00000 0.00000 2.64358 R40 2.62105 0.00000 0.00000 -0.00000 -0.00000 2.62105 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63477 -0.00000 0.00000 -0.00000 -0.00000 2.63477 R44 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R45 2.62003 -0.00000 0.00000 0.00000 0.00000 2.62003 R46 2.04525 -0.00000 0.00000 -0.00000 -0.00000 2.04525 R47 2.61831 -0.00000 0.00000 0.00000 0.00000 2.61831 R48 2.62919 0.00000 0.00000 -0.00000 -0.00000 2.62919 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61669 0.00000 0.00000 0.00000 0.00000 2.61669 R51 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 A1 1.56220 -0.00000 0.00000 0.00000 0.00000 1.56221 A2 1.87019 -0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000380 0.000006 NO RMS Displacement 0.000080 0.000004 NO Predicted change in Energy=-8.833004D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963111 7.943502 6.660873 2 9 0 -2.017622 10.800428 2.891158 3 9 0 2.343875 9.541023 -0.062708 4 8 0 1.107431 8.410628 4.434406 5 7 0 1.136184 11.165286 5.059692 6 7 0 2.178847 10.894427 5.870075 7 7 0 2.712536 12.542230 4.419417 8 7 0 -0.481859 7.355701 6.489815 9 7 0 3.710891 4.230283 12.044774 10 6 0 3.096980 11.744323 5.450869 11 6 0 1.473451 12.143606 4.199608 12 6 0 -0.086399 10.390940 5.135931 13 6 0 -0.045381 9.171848 4.179291 14 6 0 -1.329361 8.305112 4.363537 15 6 0 -1.300601 7.076336 3.444727 16 6 0 -1.461650 7.858306 5.796259 17 6 0 -2.194884 7.254152 8.033277 18 6 0 -0.875580 7.013268 7.768662 19 6 0 2.937434 4.703185 11.324615 20 6 0 0.107871 6.426503 8.697172 21 6 0 -0.142398 6.376822 10.074635 22 6 0 0.779908 5.809757 10.939779 23 6 0 1.975750 5.289980 10.430400 24 6 0 2.242124 5.342243 9.058066 25 6 0 1.310314 5.908385 8.200756 26 6 0 0.057505 9.665806 2.741230 27 6 0 1.171694 9.358318 1.961491 28 6 0 1.260232 9.850209 0.668246 29 6 0 0.278735 10.648020 0.102641 30 6 0 -0.837674 10.961035 0.871658 31 6 0 -0.925927 10.468091 2.162626 32 1 0 4.074918 11.794912 5.907902 33 1 0 0.792100 12.527141 3.452372 34 1 0 0.984141 7.984330 5.301497 35 1 0 -2.195699 8.924091 4.116262 36 1 0 -2.751539 7.048708 8.935469 37 1 0 -1.056104 6.799227 10.478787 38 1 0 0.585262 5.774370 12.005605 39 1 0 3.171210 4.938596 8.671772 40 1 0 1.505893 5.946651 7.135428 41 1 0 1.964039 8.743429 2.368269 42 1 0 0.391072 11.011807 -0.911533 43 1 0 -1.638639 11.581091 0.486689 44 1 0 -0.933282 11.037690 4.900432 45 1 0 -0.173364 10.049931 6.169137 46 1 0 -0.411279 6.478191 3.653577 47 1 0 -2.187216 6.460192 3.608794 48 1 0 -1.280188 7.382900 2.396523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823560 0.000000 3 F 8.713364 5.416095 0.000000 4 O 4.663117 4.225957 4.799024 0.000000 5 N 5.454162 3.844757 5.507788 2.824880 0.000000 6 N 5.981058 5.147148 6.087434 3.062407 1.348047 7 N 7.641033 5.267242 5.406718 4.432462 2.188793 8 N 2.555657 5.212969 7.462973 2.804178 4.379069 9 N 9.344340 12.640070 13.291495 9.064822 10.174220 10 C 7.255002 5.796742 5.985084 4.013107 2.081592 11 C 6.586485 3.962797 5.069360 3.758222 1.345588 12 C 4.073189 2.989366 5.801245 2.416403 1.449183 13 C 4.022465 2.863791 4.882560 1.404818 2.478910 14 C 2.842121 2.977953 5.883178 2.440105 3.839810 15 C 3.722836 3.832678 5.626632 2.925477 5.026484 16 C 1.734704 4.171906 7.186171 2.959709 4.269354 17 C 1.717227 6.248911 9.559032 5.019421 5.935923 18 C 2.539747 6.279880 8.836560 4.123373 5.350230 19 C 8.189419 11.526152 12.386611 8.035486 9.178917 20 C 3.984812 7.573556 9.562189 4.806979 6.061745 21 C 4.697305 8.642170 10.906853 6.124591 7.050802 22 C 6.072240 9.874881 11.722759 7.013678 7.961410 23 C 6.755949 10.156389 11.327498 6.815010 8.004285 24 C 6.293453 9.271892 10.041346 5.663987 7.149680 25 C 4.977459 7.949785 9.085656 4.526342 6.126305 26 C 5.239661 2.369810 3.620101 2.354711 2.964331 27 C 6.417360 3.621560 2.346225 2.649068 3.586816 28 C 7.575205 4.072908 1.343195 4.034812 4.585806 29 C 7.799640 3.615565 2.348954 4.945387 5.057187 30 C 6.865712 2.344451 3.607177 4.793869 4.634378 31 C 5.545980 1.353885 4.062409 3.678136 3.623723 32 H 8.058174 6.870865 6.612466 4.736090 3.122827 33 H 6.738385 3.345301 4.866281 4.243761 2.134601 34 H 4.174969 4.769772 5.748640 0.974051 3.193754 35 H 2.832935 2.247940 6.200978 3.357904 4.124858 36 H 2.453407 7.151764 10.636826 6.083259 6.861650 37 H 4.418428 8.631700 11.410541 6.619066 7.296245 38 H 6.772167 10.728906 12.764191 8.034025 8.809721 39 H 7.120608 9.731421 9.907470 5.854012 7.480650 40 H 4.917785 7.347663 8.089184 3.677699 5.628456 41 H 6.583550 4.512016 2.586519 2.261296 3.714094 42 H 8.832122 4.506323 2.587884 5.988186 6.019492 43 H 7.287443 2.556273 4.508229 5.759966 5.365155 44 H 4.097970 2.295489 6.132905 3.359039 2.079503 45 H 3.530091 3.835321 6.740280 2.708697 2.046899 46 H 4.207470 4.673687 5.548206 2.578853 5.132315 47 H 3.481007 4.402433 6.595622 3.916699 5.940370 48 H 4.618569 3.531001 4.882535 3.303016 5.218981 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470572 6.433567 0.000000 9 N 9.213300 11.323924 7.629218 0.000000 10 C 1.319479 1.359539 5.757386 10.015851 0.000000 11 C 2.201929 1.320056 5.656175 11.365451 2.088284 12 C 2.433887 3.602149 3.346949 10.005260 3.473433 13 C 3.282258 4.361564 2.971098 10.019704 4.255463 14 C 4.613213 5.856042 2.478044 10.050363 5.709900 15 C 5.706723 6.850641 3.165588 10.352579 6.719629 16 C 4.740960 6.423291 1.301393 8.886038 6.000128 17 C 6.087739 8.068861 2.308039 7.753326 7.405018 18 C 5.291272 7.393337 1.381205 6.860456 6.598203 19 C 8.286070 10.449066 6.488659 1.157800 9.170822 20 C 5.678360 7.904783 2.466499 5.386239 6.910316 21 C 6.593577 8.839931 3.731537 4.830830 7.789919 22 C 7.315245 9.569554 4.876903 3.508050 8.409282 23 C 7.228253 9.448275 5.082839 2.596128 8.228695 24 C 6.402659 8.577771 4.250883 3.509153 7.397923 25 C 5.571988 7.763546 2.869482 4.832729 6.694193 26 C 3.974830 4.259028 4.436145 11.377525 4.571738 27 C 4.318682 4.307306 5.220195 11.593829 4.644944 28 C 5.384539 4.840190 6.568723 12.923417 5.462124 29 C 6.077370 5.305278 7.225916 13.985049 6.143934 30 C 5.838493 5.262201 6.684963 13.814159 6.088039 31 C 4.854540 4.757475 5.348713 12.572477 5.350242 32 H 2.099378 2.151780 6.388226 9.747684 1.080648 33 H 3.230186 2.150227 6.131298 12.295795 3.149487 34 H 3.196759 4.953772 1.989078 8.185342 4.315547 35 H 5.108300 6.105210 3.321272 10.944448 6.143885 36 H 6.963828 8.968256 3.350659 7.705473 8.270212 37 H 6.962457 9.159733 4.068331 5.637023 8.184256 38 H 8.148573 10.386504 5.836376 3.486445 9.214859 39 H 6.656292 8.723999 4.893695 3.488568 7.529784 40 H 5.151163 7.234249 2.520595 5.648860 6.243580 41 H 4.115286 4.381592 4.989524 10.819184 4.448746 42 H 7.014280 6.012522 8.301149 14.995872 6.952603 43 H 6.635175 5.943303 7.431661 14.705141 6.862639 44 H 3.262832 3.973286 4.035711 10.906455 4.128598 45 H 2.517043 4.195413 2.730729 9.136676 3.752601 46 H 5.578957 6.864204 2.969723 9.615486 6.578015 47 H 6.621053 7.852124 3.465612 10.532138 7.696623 48 H 6.030034 6.830272 4.170505 11.310995 6.892796 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337456 1.550171 0.000000 14 C 4.755699 2.547985 1.560059 0.000000 15 C 5.826014 3.914212 2.550751 1.534577 0.000000 16 C 5.433959 2.956617 2.519086 1.506595 2.483368 17 C 7.215294 4.762328 4.811562 3.914159 4.678264 18 C 6.676561 4.354624 4.269927 3.670103 4.345231 19 C 10.405232 8.932746 8.939899 8.923903 9.256642 20 C 7.401228 5.332631 5.288824 4.937125 5.476701 21 C 8.389441 6.364517 6.525079 6.143601 6.766567 22 C 9.275159 7.444622 7.595324 7.343213 7.880898 23 C 9.276167 7.635683 7.630873 7.538011 7.919922 24 C 8.393689 6.804007 6.610673 6.600963 6.860580 25 C 7.410384 5.606895 5.353529 5.237980 5.549846 26 C 3.204882 2.506217 1.524008 2.531159 3.007442 27 C 3.585813 3.567377 2.536668 3.624134 3.676911 28 C 4.216118 4.697447 3.806867 4.769538 4.686265 29 C 4.522086 5.053060 4.347783 5.121564 5.140113 30 C 4.220785 4.367315 3.843092 4.414623 4.682507 31 C 3.565622 3.090518 2.553928 3.112113 3.645293 32 H 3.131691 4.459107 5.181257 6.615890 7.564945 33 H 1.081526 2.858231 3.533805 4.812104 5.838727 34 H 4.330492 2.639175 1.931181 2.516936 3.080924 35 H 4.882098 2.764148 2.165461 1.093078 2.160176 36 H 8.138606 5.719263 5.869603 4.950122 5.679281 37 H 8.624914 6.510518 6.806948 6.303860 7.043761 38 H 10.113835 8.303992 8.555218 8.274759 8.862292 39 H 8.648400 7.269268 6.960550 7.081629 7.203404 40 H 6.857284 5.126899 4.641884 4.613501 4.772198 41 H 3.893031 3.818186 2.738816 3.875526 3.820449 42 H 5.345678 6.097973 5.430694 6.173528 6.109557 43 H 4.877221 5.043942 4.688095 5.085041 5.399729 44 H 2.739811 1.091308 2.188556 2.812849 4.236310 45 H 3.312781 1.091497 2.178738 2.764221 4.187522 46 H 5.995605 4.196728 2.768762 2.164384 1.091919 47 H 6.786069 4.711301 3.502285 2.170088 1.092080 48 H 5.787743 4.240023 2.811289 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430408 0.000000 18 C 2.224397 1.366970 0.000000 19 C 7.737536 6.609163 5.702663 0.000000 20 C 3.595658 2.535436 1.474314 4.228441 0.000000 21 C 4.715901 3.024822 2.502025 3.721408 1.400894 22 C 5.973017 4.402660 3.774263 2.455101 2.421011 23 C 6.315638 5.195994 4.264347 1.438328 2.790113 24 C 5.539666 4.938889 3.764966 2.455422 2.420930 25 C 4.155428 3.758397 2.487088 3.722704 1.400266 26 C 3.861099 6.236593 5.760354 10.324539 6.780035 27 C 4.887738 7.254513 6.588917 10.604537 7.422713 28 C 6.137820 8.539381 7.938881 11.952534 8.804167 29 C 6.574856 8.973969 8.562228 12.974685 9.576867 30 C 5.853885 8.177517 7.947010 12.754468 9.093663 31 C 4.505692 6.812063 6.585285 11.493552 7.752643 32 H 6.794330 8.027835 7.129796 8.995958 7.234454 33 H 5.689571 7.596787 7.198216 11.304378 8.074273 34 H 2.498513 4.254643 3.238584 7.131565 3.837354 35 H 2.120640 4.258134 4.328277 9.804359 5.703430 36 H 3.489112 1.079825 2.209506 6.601055 2.936009 37 H 4.817903 2.735744 2.724552 4.588809 2.160535 38 H 6.862115 5.069354 4.649797 2.672808 3.405716 39 H 6.185198 5.879153 4.636419 2.673508 3.405666 40 H 3.775462 4.026344 2.685158 4.598348 2.150296 41 H 4.926450 7.183795 6.342014 9.873561 6.990603 42 H 7.640132 10.040756 9.640462 14.000214 10.650467 43 H 6.487063 8.716811 8.629855 13.627424 9.850488 44 H 3.345170 5.071638 4.942271 9.817257 6.063191 45 H 2.569425 3.921472 3.503272 8.052560 4.427109 46 H 2.756643 4.792196 4.175621 8.556247 5.070507 47 H 2.695584 4.495163 4.396679 9.427779 5.582128 48 H 3.437607 5.711939 5.400020 10.231327 6.522238 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428475 1.398923 0.000000 25 C 2.416863 2.791650 2.407601 1.387000 0.000000 26 C 8.039664 9.088850 9.052671 7.960413 6.744936 27 C 8.742955 9.662063 9.429756 8.224115 7.130897 28 C 10.124818 11.048093 10.798486 9.574704 8.501717 29 C 10.856387 11.878701 11.758021 10.592724 9.439691 30 C 10.305008 11.424504 11.464980 10.395829 9.157445 31 C 8.941604 10.082081 10.177850 9.157399 7.889911 32 H 8.031383 8.485221 8.195953 7.410777 6.895754 33 H 9.085927 10.059059 10.122766 9.227629 8.162330 34 H 5.161009 6.046545 5.877793 4.761823 3.580732 35 H 6.797560 8.069306 8.395003 7.546213 6.170064 36 H 2.925192 4.245395 5.260723 5.278610 4.282382 37 H 1.084724 2.136002 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875115 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332225 9.136706 8.770656 7.509912 6.517878 42 H 11.935810 12.948596 12.801951 11.617369 10.484452 43 H 11.011442 12.182970 12.309316 11.289466 10.019119 44 H 7.008678 8.169456 8.489946 7.733514 6.498895 45 H 5.361493 6.453436 6.740488 6.028501 4.845739 46 H 6.427485 7.413129 7.282519 6.126943 4.895447 47 H 6.781986 7.935379 8.076756 7.110797 5.798562 48 H 7.826887 8.927822 8.917658 7.806864 6.524877 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540805 5.471733 6.257661 7.030464 7.084678 33 H 3.038518 3.522535 3.890561 3.874963 3.430589 34 H 3.200154 3.616443 5.002474 5.883957 5.639438 35 H 2.741857 4.021309 4.968900 5.020349 4.064582 36 H 7.287559 8.328411 9.606752 10.007819 9.164836 37 H 8.326295 9.168227 10.531886 11.147171 10.472120 38 H 10.062328 10.680488 12.066638 12.865729 12.364911 39 H 8.198354 8.280090 9.582913 10.695511 10.638736 40 H 5.936238 6.206512 7.557947 8.548034 8.358898 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874755 3.381178 2.166665 1.083613 44 H 2.743333 3.986049 4.912536 4.963831 4.030637 45 H 3.457080 4.471219 5.688136 6.112649 5.416152 46 H 3.348585 3.696497 4.803817 5.520212 5.293087 47 H 4.008415 4.732337 5.658969 5.992656 5.437900 48 H 2.668314 3.178562 3.940595 4.284057 3.914598 31 32 33 34 35 31 C 0.000000 32 H 6.387174 0.000000 33 H 2.975693 4.164454 0.000000 34 H 4.435081 4.943800 4.908490 0.000000 35 H 2.795165 7.125463 4.727543 3.521266 0.000000 36 H 7.803617 8.848341 8.522614 5.294945 5.201035 37 H 9.090437 8.495720 9.251777 5.689588 6.804076 38 H 11.009039 9.252384 10.899564 7.070226 8.938468 39 H 9.472636 7.447466 9.512535 5.041678 8.089533 40 H 7.147442 6.504527 7.574777 2.790639 5.628703 41 H 3.371743 5.127998 4.106726 3.184377 4.515699 42 H 3.388299 7.790293 4.636888 6.936793 6.027327 43 H 2.134360 7.879086 3.949529 6.557289 4.532523 44 H 2.796440 5.164344 2.700423 3.627722 2.583780 45 H 4.097968 4.600119 3.801250 2.521770 3.093808 46 H 4.290349 7.312692 6.170769 2.632735 3.062786 47 H 4.443591 8.541631 6.760818 3.904581 2.515630 48 H 3.114259 7.776425 5.645565 3.731994 2.484136 36 37 38 39 40 36 H 0.000000 37 H 2.306203 0.000000 38 H 4.709980 2.464870 0.000000 39 H 6.292938 4.959581 4.301173 0.000000 40 H 4.751885 4.297531 4.959422 2.479881 0.000000 41 H 8.260561 8.870271 10.178142 7.461110 5.545960 42 H 11.070032 12.230272 13.939904 11.681301 9.573516 43 H 9.652094 11.092682 13.090041 11.586759 9.265027 44 H 5.958150 7.006975 8.971733 8.262494 6.071529 45 H 4.827724 5.469862 7.274634 6.601144 4.537679 46 H 5.805230 6.863116 8.440665 6.355066 4.010159 47 H 5.388718 6.970737 8.869240 7.527399 5.132244 48 H 6.710765 8.106410 9.919764 8.072690 5.681750 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529593 0.000000 44 H 4.479950 5.961000 4.502659 0.000000 45 H 4.552147 7.167963 6.064792 1.778414 0.000000 46 H 3.524976 6.483646 6.129859 4.755645 4.375154 47 H 4.897447 6.913618 6.022630 4.918756 4.847390 48 H 3.518074 5.187033 4.626095 4.443804 4.750867 46 47 48 46 H 0.000000 47 H 1.776593 0.000000 48 H 1.775862 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361344 0.0722619 0.0650456 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9227398030 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000107 -0.000016 0.000008 Rot= 1.000000 0.000000 0.000001 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3287. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1358 255. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3287. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 1358 255. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 A.U. after 4 cycles NFock= 4 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 0.000000327 -0.000002612 -0.000001309 2 9 -0.000001064 -0.000001696 -0.000000535 3 9 0.000001494 0.000003447 0.000001040 4 8 0.000000799 0.000001254 -0.000000296 5 7 -0.000002061 0.000001672 0.000000994 6 7 -0.000002310 0.000001148 0.000001316 7 7 -0.000003561 0.000002907 0.000002222 8 7 0.000000451 -0.000001006 -0.000000355 9 7 0.000001010 0.000001201 -0.000000046 10 6 -0.000003336 0.000002537 0.000002051 11 6 -0.000002591 0.000000522 0.000001184 12 6 -0.000001867 -0.000000450 0.000000797 13 6 0.000000157 0.000000269 -0.000000100 14 6 0.000000654 -0.000001759 -0.000000833 15 6 0.000002213 -0.000000795 -0.000001140 16 6 0.000000050 -0.000002110 -0.000001005 17 6 0.000000030 -0.000003490 -0.000001678 18 6 0.000000537 -0.000001553 -0.000000703 19 6 0.000001312 0.000000664 0.000000291 20 6 0.000000782 -0.000001094 -0.000000788 21 6 0.000000125 -0.000001788 -0.000000862 22 6 0.000000290 -0.000001242 -0.000000762 23 6 0.000000840 0.000000082 -0.000000408 24 6 0.000001375 0.000000782 0.000000075 25 6 0.000001189 0.000000219 -0.000000268 26 6 0.000000156 0.000000589 0.000000455 27 6 0.000000838 0.000001714 0.000000514 28 6 0.000000529 0.000002234 0.000000992 29 6 0.000000357 0.000001463 0.000000434 30 6 -0.000000348 0.000000157 0.000000317 31 6 -0.000000547 0.000000164 0.000000101 32 1 -0.000003129 0.000003382 0.000002459 33 1 -0.000002796 0.000000911 0.000001390 34 1 0.000000561 0.000000541 0.000000450 35 1 0.000000069 -0.000001786 -0.000000918 36 1 -0.000000149 -0.000003950 -0.000001798 37 1 -0.000000550 -0.000002769 -0.000001032 38 1 -0.000000200 -0.000001696 -0.000000672 39 1 0.000001939 0.000001677 0.000000126 40 1 0.000001706 0.000000588 -0.000000276 41 1 0.000001121 0.000002409 0.000000764 42 1 0.000000321 0.000001864 0.000000775 43 1 -0.000000747 -0.000000418 0.000000032 44 1 -0.000002030 -0.000001063 0.000000355 45 1 -0.000001442 -0.000000507 0.000000279 46 1 0.000002564 -0.000000145 -0.000000911 47 1 0.000002592 -0.000001822 -0.000001669 48 1 0.000002338 -0.000000647 -0.000001046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003950 RMS 0.000001460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001008 RMS 0.000000222 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 160 161 DE= 1.65D-10 DEPred=-8.83D-11 R=-1.86D+00 Trust test=-1.86D+00 RLast= 2.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04586 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-7.32224116D-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= 2.21330468D-03 Quartic linear search produced a step of -0.84497. Iteration 1 RMS(Cart)= 0.00006612 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27812 -0.00000 -0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 -0.00000 -0.00000 0.00000 -0.00000 3.24509 R3 2.55847 -0.00000 -0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 0.00000 0.00000 0.00000 0.00000 2.65472 R6 1.84069 0.00000 0.00000 -0.00000 0.00000 1.84069 R7 2.54744 -0.00000 0.00000 0.00000 0.00000 2.54744 R8 2.54279 -0.00000 -0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 -0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 0.00000 0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 0.00000 -0.00000 0.00000 -0.00000 2.56916 R12 2.49454 -0.00000 -0.00000 0.00000 0.00000 2.49454 R13 2.45928 0.00000 -0.00000 0.00000 0.00000 2.45928 R14 2.61010 0.00000 -0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 -0.00000 -0.00000 0.00000 -0.00000 2.18792 R16 2.04213 0.00000 0.00000 -0.00000 -0.00000 2.04213 R17 2.04379 -0.00000 -0.00000 0.00000 -0.00000 2.04379 R18 2.92940 -0.00000 -0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 -0.00000 0.00000 -0.00000 0.00000 2.06227 R20 2.06263 -0.00000 0.00000 -0.00000 0.00000 2.06263 R21 2.94808 0.00000 0.00000 0.00000 0.00000 2.94809 R22 2.87996 -0.00000 -0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 0.00000 -0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 0.00000 -0.00000 -0.00000 -0.00000 2.84705 R25 2.06562 0.00000 0.00000 -0.00000 -0.00000 2.06562 R26 2.06343 -0.00000 -0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R28 2.06416 0.00000 0.00000 -0.00000 0.00000 2.06416 R29 2.58320 -0.00000 0.00000 0.00000 0.00000 2.58320 R30 2.04057 -0.00000 -0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 0.00000 0.00000 0.00000 0.00000 2.78605 R32 2.71805 0.00000 0.00000 -0.00000 0.00000 2.71805 R33 2.64731 -0.00000 0.00000 -0.00000 -0.00000 2.64731 R34 2.64612 -0.00000 -0.00000 -0.00000 -0.00000 2.64612 R35 2.61895 -0.00000 -0.00000 0.00000 -0.00000 2.61895 R36 2.04983 0.00000 -0.00000 0.00000 -0.00000 2.04983 R37 2.64540 -0.00000 0.00000 -0.00000 -0.00000 2.64540 R38 2.04852 0.00000 0.00000 -0.00000 -0.00000 2.04852 R39 2.64358 -0.00000 -0.00000 -0.00000 -0.00000 2.64358 R40 2.62105 0.00000 0.00000 0.00000 0.00000 2.62105 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63477 0.00000 0.00000 -0.00000 0.00000 2.63477 R44 2.63587 0.00000 0.00000 -0.00000 0.00000 2.63587 R45 2.62003 -0.00000 -0.00000 -0.00000 -0.00000 2.62003 R46 2.04525 0.00000 0.00000 -0.00000 -0.00000 2.04525 R47 2.61831 -0.00000 -0.00000 0.00000 -0.00000 2.61831 R48 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R49 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61669 -0.00000 -0.00000 0.00000 0.00000 2.61670 R51 2.04773 -0.00000 -0.00000 0.00000 0.00000 2.04773 A1 1.56221 0.00000 -0.00000 0.00000 -0.00000 1.56221 A2 1.87019 0.00000 0.00000 0.00000 0.00000 1.87019 A3 1.91396 0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11009 0.00000 0.00000 -0.00000 -0.00000 2.11009 A5 2.25696 -0.00000 -0.00000 0.00000 0.00000 2.25696 A6 1.79035 -0.00000 -0.00000 0.00000 -0.00000 1.79034 A7 1.78701 -0.00000 -0.00000 -0.00000 -0.00000 1.78701 A8 1.95474 0.00000 0.00000 0.00000 0.00000 1.95474 A9 2.00678 0.00000 0.00000 0.00000 0.00000 2.00678 A10 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A11 2.15231 -0.00000 -0.00000 -0.00000 -0.00000 2.15231 A12 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.14307 -0.00000 0.00000 0.00000 0.00000 2.14307 A14 2.21343 -0.00000 -0.00000 -0.00000 -0.00000 2.21343 A15 1.94488 -0.00000 -0.00000 -0.00000 -0.00000 1.94488 A16 1.90357 0.00000 -0.00000 0.00000 0.00000 1.90357 A17 1.85871 0.00000 0.00000 -0.00000 -0.00000 1.85871 A18 1.93203 0.00000 0.00000 0.00000 0.00000 1.93203 A19 1.91832 0.00000 -0.00000 -0.00000 -0.00000 1.91832 A20 1.90455 -0.00000 0.00000 0.00000 0.00000 1.90455 A21 1.91323 -0.00000 -0.00000 -0.00000 -0.00000 1.91323 A22 1.93146 0.00000 0.00000 -0.00000 0.00000 1.93146 A23 1.86668 -0.00000 -0.00000 0.00000 0.00000 1.86668 A24 1.92012 0.00000 0.00000 0.00000 0.00000 1.92012 A25 1.90626 0.00000 0.00000 0.00000 0.00000 1.90626 A26 1.92525 -0.00000 -0.00000 0.00000 -0.00000 1.92525 A27 1.93770 -0.00000 0.00000 -0.00000 0.00000 1.93770 A28 1.92767 0.00000 0.00000 -0.00000 -0.00000 1.92767 A29 1.88702 -0.00000 -0.00000 0.00000 -0.00000 1.88702 A30 1.91087 -0.00000 0.00000 0.00000 0.00000 1.91087 A31 1.91011 0.00000 0.00000 0.00000 0.00000 1.91011 A32 1.88964 -0.00000 -0.00000 0.00000 -0.00000 1.88964 A33 1.91705 0.00000 0.00000 0.00000 0.00000 1.91705 A34 1.92474 0.00000 -0.00000 -0.00000 -0.00000 1.92474 A35 1.92856 0.00000 0.00000 -0.00000 -0.00000 1.92856 A36 1.90015 -0.00000 -0.00000 -0.00000 -0.00000 1.90015 A37 1.89871 -0.00000 -0.00000 -0.00000 -0.00000 1.89871 A38 1.89408 -0.00000 -0.00000 -0.00000 -0.00000 1.89408 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0.00000 0.00000 2.09026 A58 2.09188 0.00000 0.00000 -0.00000 0.00000 2.09188 A59 2.10104 -0.00000 -0.00000 0.00000 -0.00000 2.10104 A60 2.08711 0.00000 0.00000 -0.00000 0.00000 2.08711 A61 2.09303 -0.00000 0.00000 0.00000 0.00000 2.09303 A62 2.10304 -0.00000 -0.00000 -0.00000 -0.00000 2.10304 A63 2.10460 0.00000 0.00000 0.00000 0.00000 2.10460 A64 2.08331 0.00000 0.00000 -0.00000 0.00000 2.08331 A65 2.09525 -0.00000 -0.00000 0.00000 -0.00000 2.09525 A66 2.10619 -0.00000 -0.00000 0.00000 0.00000 2.10619 A67 2.12969 0.00000 0.00000 -0.00000 -0.00000 2.12969 A68 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 A69 2.08798 -0.00000 -0.00000 -0.00000 -0.00000 2.08798 A70 2.09456 0.00000 0.00000 0.00000 0.00000 2.09456 A71 2.10063 0.00000 0.00000 -0.00000 -0.00000 2.10063 A72 2.06855 -0.00000 -0.00000 -0.00000 -0.00000 2.06855 A73 2.07361 -0.00000 -0.00000 -0.00000 -0.00000 2.07361 A74 2.14102 0.00000 0.00000 0.00000 0.00000 2.14102 A75 2.06273 -0.00000 -0.00000 -0.00000 -0.00000 2.06273 A76 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0.00000 0.00408 D101 -3.11014 -0.00000 0.00000 0.00000 0.00000 -3.11014 D102 0.02546 -0.00000 0.00000 0.00000 0.00000 0.02546 D103 0.00023 0.00000 -0.00000 0.00000 -0.00000 0.00023 D104 3.13583 -0.00000 -0.00000 0.00000 -0.00000 3.13583 D105 -0.02050 -0.00000 -0.00000 0.00000 -0.00000 -0.02050 D106 3.10838 0.00000 -0.00000 -0.00000 -0.00000 3.10838 D107 -3.13041 -0.00000 0.00000 0.00000 0.00000 -3.13041 D108 -0.00154 0.00000 0.00000 -0.00000 0.00000 -0.00154 D109 3.14065 -0.00000 -0.00000 0.00000 -0.00000 3.14065 D110 0.00121 -0.00000 -0.00000 0.00000 -0.00000 0.00121 D111 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D112 -3.13437 -0.00000 0.00000 -0.00000 0.00000 -3.13437 D113 -3.14079 0.00000 0.00000 -0.00000 0.00000 -3.14079 D114 -0.00006 0.00000 0.00000 -0.00000 0.00000 -0.00006 D115 -0.00135 0.00000 0.00000 -0.00000 0.00000 -0.00135 D116 3.13938 0.00000 0.00000 -0.00000 0.00000 3.13938 D117 0.00006 0.00000 0.00000 -0.00000 0.00000 0.00006 D118 3.14050 0.00000 0.00000 -0.00000 -0.00000 3.14050 D119 -3.14066 0.00000 0.00000 -0.00000 -0.00000 -3.14066 D120 -0.00021 0.00000 0.00000 -0.00000 -0.00000 -0.00021 D121 3.13044 0.00000 -0.00000 0.00000 -0.00000 3.13044 D122 0.00140 -0.00000 -0.00000 0.00000 -0.00000 0.00140 D123 -0.01003 0.00000 -0.00000 -0.00000 -0.00000 -0.01003 D124 -3.13907 -0.00000 -0.00000 0.00000 -0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000321 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-6.706152D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963075 7.943606 6.660916 2 9 0 -2.017616 10.800407 2.891156 3 9 0 2.343901 9.541024 -0.062691 4 8 0 1.107454 8.410643 4.434426 5 7 0 1.136168 11.165339 5.059646 6 7 0 2.178866 10.894529 5.869999 7 7 0 2.712452 12.542329 4.419301 8 7 0 -0.481853 7.355691 6.489833 9 7 0 3.710834 4.230138 12.044764 10 6 0 3.096956 11.744450 5.450753 11 6 0 1.473375 12.143657 4.199534 12 6 0 -0.086387 10.390953 5.135935 13 6 0 -0.045362 9.171854 4.179304 14 6 0 -1.329338 8.305112 4.363554 15 6 0 -1.300563 7.076323 3.444763 16 6 0 -1.461632 7.858328 5.796282 17 6 0 -2.194863 7.254230 8.033315 18 6 0 -0.875573 7.013287 7.768688 19 6 0 2.937388 4.703067 11.324611 20 6 0 0.107864 6.426486 8.697190 21 6 0 -0.142414 6.376774 10.074650 22 6 0 0.779878 5.809676 10.939787 23 6 0 1.975717 5.289897 10.430404 24 6 0 2.242102 5.342191 9.058073 25 6 0 1.310305 5.908365 8.200770 26 6 0 0.057522 9.665802 2.741240 27 6 0 1.171716 9.358320 1.961506 28 6 0 1.260252 9.850204 0.668258 29 6 0 0.278749 10.648001 0.102645 30 6 0 -0.837664 10.961010 0.871657 31 6 0 -0.925916 10.468074 2.162629 32 1 0 4.074906 11.795082 5.907755 33 1 0 0.791989 12.527155 3.452313 34 1 0 0.984160 7.984334 5.301511 35 1 0 -2.195678 8.924081 4.116265 36 1 0 -2.751518 7.048819 8.935515 37 1 0 -1.056119 6.799177 10.478807 38 1 0 0.585223 5.774264 12.005610 39 1 0 3.171185 4.938541 8.671775 40 1 0 1.505892 5.946654 7.135445 41 1 0 1.964067 8.743441 2.368290 42 1 0 0.391085 11.011782 -0.911531 43 1 0 -1.638635 11.581056 0.486682 44 1 0 -0.933301 11.037671 4.900465 45 1 0 -0.173297 10.049948 6.169148 46 1 0 -0.411246 6.478180 3.653635 47 1 0 -2.187182 6.460182 3.608824 48 1 0 -1.280133 7.382872 2.396555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823515 0.000000 3 F 8.713359 5.416095 0.000000 4 O 4.663110 4.225957 4.799023 0.000000 5 N 5.454120 3.844720 5.507754 2.824902 0.000000 6 N 5.981058 5.147118 6.087366 3.062430 1.348047 7 N 7.640988 5.267168 5.406655 4.432502 2.188793 8 N 2.555656 5.212975 7.462984 2.804196 4.379137 9 N 9.344342 12.640099 13.291520 9.064847 10.174370 10 C 7.254991 5.796688 5.985002 4.013142 2.081592 11 C 6.586419 3.962725 5.069327 3.758252 1.345587 12 C 4.073133 2.989370 5.801241 2.416402 1.449184 13 C 4.022443 2.863790 4.882559 1.404818 2.478910 14 C 2.842122 2.977949 5.883180 2.440106 3.839813 15 C 3.722871 3.832681 5.626642 2.925473 5.026485 16 C 1.734703 4.171895 7.186175 2.959714 4.269370 17 C 1.717227 6.248888 9.559034 5.019422 5.935929 18 C 2.539747 6.279877 8.836569 4.123385 5.350285 19 C 8.189421 11.526179 12.386635 8.035511 9.179061 20 C 3.984813 7.573565 9.562203 4.806997 6.061837 21 C 4.697304 8.642193 10.906875 6.124616 7.050915 22 C 6.072239 9.874909 11.722783 7.013705 7.961541 23 C 6.755951 10.156411 11.327518 6.815034 8.004418 24 C 6.293456 9.271903 10.041360 5.664004 7.149795 25 C 4.977462 7.949788 9.085666 4.526355 6.126399 26 C 5.239640 2.369810 3.620100 2.354710 2.964304 27 C 6.417350 3.621560 2.346225 2.649067 3.586789 28 C 7.575194 4.072907 1.343195 4.034811 4.585767 29 C 7.799622 3.615565 2.348954 4.945387 5.057139 30 C 6.865684 2.344451 3.607177 4.793869 4.634330 31 C 5.545949 1.353885 4.062410 3.678135 3.623683 32 H 8.058182 6.870813 6.612367 4.736126 3.122827 33 H 6.738292 3.345211 4.866278 4.243788 2.134601 34 H 4.174962 4.769773 5.748638 0.974052 3.193806 35 H 2.832927 2.247932 6.200974 3.357905 4.124852 36 H 2.453405 7.151734 10.636827 6.083258 6.861647 37 H 4.418426 8.631730 11.410567 6.619095 7.296356 38 H 6.772165 10.728940 12.764220 8.034055 8.809861 39 H 7.120612 9.731428 9.907480 5.854025 7.480762 40 H 4.917790 7.347653 8.089185 3.677703 5.628527 41 H 6.583548 4.512016 2.586519 2.261296 3.714082 42 H 8.832104 4.506323 2.587884 5.988186 6.019442 43 H 7.287411 2.556273 4.508229 5.759966 5.365104 44 H 4.097855 2.295508 6.132938 3.359040 2.079504 45 H 3.530067 3.835353 6.740260 2.708672 2.046898 46 H 4.207499 4.673697 5.548236 2.578856 5.132330 47 H 3.481066 4.402425 6.595629 3.916700 5.940373 48 H 4.618603 3.531013 4.882533 3.303000 5.218967 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470681 6.433654 0.000000 9 N 9.213509 11.324177 7.629218 0.000000 10 C 1.319478 1.359539 5.757496 10.016123 0.000000 11 C 2.201929 1.320056 5.656235 11.365634 2.088284 12 C 2.433887 3.602150 3.346975 10.005320 3.473433 13 C 3.282262 4.361563 2.971114 10.019732 4.255466 14 C 4.613236 5.856038 2.478042 10.050360 5.709915 15 C 5.706740 6.850638 3.165562 10.352531 6.719641 16 C 4.741009 6.423310 1.301393 8.886039 6.000171 17 C 6.087793 8.068881 2.308038 7.753329 7.405070 18 C 5.291375 7.393417 1.381205 6.860457 6.598311 19 C 8.286275 10.449303 6.488660 1.157800 9.171082 20 C 5.678508 7.904919 2.466499 5.386240 6.910482 21 C 6.593750 8.840096 3.731543 4.830830 7.790115 22 C 7.315438 9.569754 4.876907 3.508050 8.409512 23 C 7.228447 9.448487 5.082839 2.596128 8.228934 24 C 6.402833 8.577962 4.250879 3.509153 7.398139 25 C 5.572138 7.763698 2.869475 4.832730 6.694371 26 C 3.974796 4.258985 4.436157 11.377552 4.571696 27 C 4.318635 4.307266 5.220207 11.593855 4.644891 28 C 5.384475 4.840118 6.568733 12.923443 5.462042 29 C 6.077301 5.305177 7.225925 13.985077 6.143838 30 C 5.838433 5.262098 6.684970 13.814188 6.087950 31 C 4.854496 4.757397 5.348721 12.572506 5.350177 32 H 2.099379 2.151779 6.388353 9.748016 1.080648 33 H 3.230186 2.150226 6.131333 12.295949 3.149486 34 H 3.196831 4.953847 1.989094 8.185366 4.315629 35 H 5.108315 6.105185 3.321275 10.944454 6.143884 36 H 6.963875 8.968267 3.350659 7.705478 8.270258 37 H 6.962625 9.159888 4.068342 5.637023 8.184442 38 H 8.148775 10.386717 5.836383 3.486445 9.215100 39 H 6.656458 8.724194 4.893687 3.488569 7.530000 40 H 5.151282 7.234373 2.520581 5.648859 6.243726 41 H 4.115250 4.381584 4.989538 10.819208 4.448716 42 H 7.014204 6.012411 8.301157 14.995900 6.952496 43 H 6.635113 5.943189 7.431667 14.705172 6.862544 44 H 3.262831 3.973289 4.035700 10.906489 4.128598 45 H 2.517038 4.195412 2.730763 9.136713 3.752597 46 H 5.578986 6.864229 2.969685 9.615419 6.578048 47 H 6.621080 7.852120 3.465587 10.532083 7.696642 48 H 6.030026 6.830244 4.170481 11.310943 6.892779 11 12 13 14 15 11 C 0.000000 12 C 2.526198 0.000000 13 C 3.337451 1.550170 0.000000 14 C 4.755684 2.547986 1.560060 0.000000 15 C 5.826000 3.914212 2.550751 1.534577 0.000000 16 C 5.433959 2.956610 2.519085 1.506595 2.483368 17 C 7.215286 4.762301 4.811553 3.914158 4.678273 18 C 6.676609 4.354632 4.269934 3.670102 4.345217 19 C 10.405404 8.932803 8.939926 8.923900 9.256597 20 C 7.401322 5.332660 5.288839 4.937123 5.476673 21 C 8.389559 6.364564 6.525105 6.143606 6.766541 22 C 9.275303 7.444676 7.595353 7.343217 7.880864 23 C 9.276319 7.635734 7.630897 7.538009 7.919880 24 C 8.393824 6.804044 6.610689 6.600954 6.860535 25 C 7.410489 5.606920 5.353539 5.237971 5.549807 26 C 3.204844 2.506217 1.524007 2.531158 3.007447 27 C 3.585787 3.567374 2.536667 3.624136 3.676918 28 C 4.216071 4.697444 3.806866 4.769539 4.686274 29 C 4.522014 5.053059 4.347782 5.121564 5.140123 30 C 4.220702 4.367316 3.843091 4.414622 4.682514 31 C 3.565552 3.090519 2.553927 3.112110 3.645299 32 H 3.131690 4.459108 5.181262 6.615913 7.564964 33 H 1.081526 2.858232 3.533796 4.812073 5.838699 34 H 4.330548 2.639185 1.931183 2.516929 3.080902 35 H 4.882064 2.764154 2.165462 1.093078 2.160175 36 H 8.138587 5.719229 5.869591 4.950120 5.679294 37 H 8.625026 6.510569 6.806979 6.303872 7.043745 38 H 10.113990 8.304053 8.555251 8.274766 8.862260 39 H 8.648537 7.269301 6.960561 7.081616 7.203353 40 H 6.857366 5.126907 4.641882 4.613484 4.772156 41 H 3.893032 3.818182 2.738816 3.875529 3.820456 42 H 5.345604 6.097972 5.430693 6.173528 6.109567 43 H 4.877130 5.043945 4.688094 5.085038 5.399736 44 H 2.739817 1.091309 2.188557 2.812828 4.236299 45 H 3.312782 1.091497 2.178737 2.764245 4.187534 46 H 5.995617 4.196729 2.768769 2.164384 1.091919 47 H 6.786051 4.711301 3.502286 2.170087 1.092080 48 H 5.787712 4.240022 2.811283 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737536 6.609165 5.702664 0.000000 20 C 3.595658 2.535438 1.474314 4.228442 0.000000 21 C 4.715906 3.024818 2.502026 3.721408 1.400894 22 C 5.973021 4.402658 3.774264 2.455102 2.421011 23 C 6.315638 5.195996 4.264347 1.438328 2.790114 24 C 5.539663 4.938895 3.764967 2.455422 2.420930 25 C 4.155424 3.758403 2.487088 3.722705 1.400266 26 C 3.861097 6.236584 5.760359 10.324565 6.780048 27 C 4.887741 7.254511 6.588925 10.604562 7.422727 28 C 6.137821 8.539378 7.938888 11.952559 8.804180 29 C 6.574854 8.973961 8.562232 12.974711 9.576878 30 C 5.853879 8.177503 7.947011 12.754494 9.093674 31 C 4.505686 6.812047 6.585286 11.493579 7.752653 32 H 6.794388 8.027911 7.129928 8.996275 7.234652 33 H 5.689547 7.596751 7.198236 11.304520 8.074338 34 H 2.498514 4.254644 3.238595 7.131589 3.837372 35 H 2.120639 4.258132 4.328279 9.804366 5.703434 36 H 3.489110 1.079825 2.209507 6.601060 2.936012 37 H 4.817912 2.735734 2.724553 4.588809 2.160536 38 H 6.862120 5.069349 4.649797 2.672808 3.405717 39 H 6.185193 5.879160 4.636420 2.673509 3.405666 40 H 3.775454 4.026353 2.685159 4.598348 2.150295 41 H 4.926456 7.183799 6.342025 9.873585 6.990619 42 H 7.640131 10.040748 9.640466 14.000240 10.650478 43 H 6.487056 8.716794 8.629854 13.627451 9.850497 44 H 3.345122 5.071560 4.942236 9.817286 6.063182 45 H 2.569442 3.921465 3.503288 8.052596 4.427135 46 H 2.756639 4.792196 4.175595 8.556182 5.070463 47 H 2.695590 4.495185 4.396670 9.427727 5.582100 48 H 3.437608 5.711948 5.400007 10.231277 6.522210 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791004 2.428474 1.398923 0.000000 25 C 2.416862 2.791649 2.407601 1.387000 0.000000 26 C 8.039688 9.088877 9.052693 7.960427 6.744944 27 C 8.742978 9.662088 9.429778 8.224129 7.130906 28 C 10.124840 11.048119 10.798508 9.574717 8.501725 29 C 10.856410 11.878727 11.758043 10.592737 9.439697 30 C 10.305031 11.424532 11.465002 10.395841 9.157450 31 C 8.941627 10.082109 10.177873 9.157411 7.889917 32 H 8.031617 8.485496 8.196241 7.411038 6.895968 33 H 9.086014 10.059172 10.122888 9.227735 8.162407 34 H 5.161034 6.046572 5.877816 4.761838 3.580744 35 H 6.797574 8.069318 8.395009 7.546211 6.170060 36 H 2.925184 4.245391 5.260728 5.278621 4.282393 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408798 3.875633 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332248 9.136730 8.770677 7.509928 6.517890 42 H 11.935833 12.948622 12.801973 11.617381 10.484458 43 H 11.011465 12.182998 12.309339 11.289478 10.019123 44 H 7.008684 8.169475 8.489965 7.733523 6.498889 45 H 5.361540 6.453483 6.740523 6.028517 4.845748 46 H 6.427440 7.413075 7.282458 6.126882 4.895392 47 H 6.781956 7.935340 8.076710 7.110750 5.798524 48 H 7.826863 8.927788 8.917614 7.806814 6.524834 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540761 5.471673 6.257568 7.030356 7.084582 33 H 3.038488 3.522530 3.890539 3.874907 3.430505 34 H 3.200153 3.616441 5.002472 5.883955 5.639436 35 H 2.741852 4.021306 4.968894 5.020342 4.064574 36 H 7.287547 8.328407 9.606747 10.007808 9.164817 37 H 8.326325 9.168255 10.531914 11.147200 10.472149 38 H 10.062360 10.680518 12.066669 12.865761 12.364944 39 H 8.198363 8.280099 9.582921 10.695518 10.638743 40 H 5.936234 6.206511 7.557945 8.548030 8.358891 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166665 1.083613 44 H 2.743358 3.986076 4.912568 4.963868 4.030672 45 H 3.457080 4.471204 5.688123 6.112648 5.416163 46 H 3.348603 3.696522 4.803845 5.520238 5.293109 47 H 4.008415 4.732342 5.658973 5.992657 5.437898 48 H 2.668313 3.178558 3.940596 4.284064 3.914609 31 32 33 34 35 31 C 0.000000 32 H 6.387107 0.000000 33 H 2.975617 4.164453 0.000000 34 H 4.435080 4.943889 4.908532 0.000000 35 H 2.795158 7.125469 4.727487 3.521264 0.000000 36 H 7.803596 8.848413 8.522565 5.294947 5.201032 37 H 9.090467 8.495940 9.251857 5.689616 6.804098 38 H 11.009073 9.252674 10.899688 7.070255 8.938485 39 H 9.472643 7.447730 9.512646 5.041688 8.089526 40 H 7.147435 6.504703 7.574834 2.790638 5.628689 41 H 3.371744 5.127960 4.106746 3.184375 4.515698 42 H 3.388299 7.790171 4.636832 6.936791 6.027320 43 H 2.134360 7.878984 3.949430 6.557288 4.532515 44 H 2.796470 5.164343 2.700432 3.627721 2.583762 45 H 4.097983 4.600114 3.801254 2.521757 3.093853 46 H 4.290366 7.312733 6.170770 2.632708 3.062786 47 H 4.443587 8.541661 6.760778 3.904566 2.515625 48 H 3.114268 7.776411 5.645526 3.731963 2.484140 36 37 38 39 40 36 H 0.000000 37 H 2.306177 0.000000 38 H 4.709970 2.464869 0.000000 39 H 6.292952 4.959580 4.301173 0.000000 40 H 4.751901 4.297531 4.959421 2.479880 0.000000 41 H 8.260565 8.870298 10.178171 7.461121 5.545963 42 H 11.070020 12.230301 13.939936 11.681309 9.573512 43 H 9.652070 11.092712 13.090076 11.586765 9.265019 44 H 5.958060 7.006983 8.971758 8.262504 6.071511 45 H 4.827710 5.469922 7.274690 6.601151 4.537667 46 H 5.805235 6.863081 8.440612 6.355000 4.010104 47 H 5.388747 6.970716 8.869201 7.527347 5.132208 48 H 6.710779 8.106398 9.919734 8.072632 5.681702 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479971 5.961038 4.502693 0.000000 45 H 4.552121 7.167961 6.064810 1.778414 0.000000 46 H 3.525001 6.483674 6.129879 4.755637 4.375151 47 H 4.897454 6.913620 6.022626 4.918735 4.847412 48 H 3.518065 5.187041 4.626109 4.443807 4.750877 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361361 0.0722610 0.0650453 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9215879223 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000013 0.000001 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000098 0.000018 -0.000007 Rot= 1.000000 -0.000000 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2280. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2929 2770. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 768. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 3025 2521. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000103 -0.000003491 -0.000001519 2 9 -0.000001090 -0.000001475 -0.000000347 3 9 0.000001283 0.000003485 0.000001200 4 8 0.000000594 0.000001109 0.000000159 5 7 -0.000002254 0.000000699 0.000001015 6 7 -0.000002221 0.000001531 0.000001542 7 7 -0.000003477 0.000002318 0.000002134 8 7 0.000000777 -0.000000754 -0.000000701 9 7 0.000001141 0.000001159 0.000000096 10 6 -0.000002964 0.000002739 0.000001981 11 6 -0.000002678 0.000001588 0.000001559 12 6 -0.000001532 -0.000000302 0.000000493 13 6 -0.000000011 -0.000000186 0.000000139 14 6 0.000000763 -0.000001281 -0.000000641 15 6 0.000002059 -0.000000910 -0.000001080 16 6 0.000000321 -0.000001842 -0.000000927 17 6 0.000000031 -0.000003026 -0.000001415 18 6 0.000000326 -0.000001859 -0.000000898 19 6 0.000001153 0.000000768 0.000000079 20 6 0.000000613 -0.000001114 -0.000000726 21 6 0.000000115 -0.000001694 -0.000000710 22 6 0.000000148 -0.000001145 -0.000000659 23 6 0.000000954 0.000000003 -0.000000290 24 6 0.000001363 0.000000780 -0.000000155 25 6 0.000001375 0.000000024 -0.000000344 26 6 -0.000000050 0.000000565 0.000000192 27 6 0.000000712 0.000001716 0.000000598 28 6 0.000000858 0.000002212 0.000000574 29 6 0.000000246 0.000001495 0.000000615 30 6 -0.000000359 0.000000189 0.000000267 31 6 -0.000000441 -0.000000105 -0.000000085 32 1 -0.000003190 0.000003291 0.000002484 33 1 -0.000002847 0.000000983 0.000001334 34 1 0.000000550 0.000000723 0.000000181 35 1 0.000000258 -0.000001842 -0.000000923 36 1 -0.000000114 -0.000003876 -0.000001712 37 1 -0.000000497 -0.000002722 -0.000001063 38 1 -0.000000193 -0.000001656 -0.000000667 39 1 0.000001959 0.000001656 0.000000127 40 1 0.000001679 0.000000568 -0.000000276 41 1 0.000001095 0.000002392 0.000000773 42 1 0.000000366 0.000001871 0.000000749 43 1 -0.000000748 -0.000000405 0.000000070 44 1 -0.000001994 -0.000000925 0.000000112 45 1 -0.000001825 -0.000000713 0.000000228 46 1 0.000002647 -0.000000153 -0.000000904 47 1 0.000002678 -0.000001785 -0.000001625 48 1 0.000002320 -0.000000604 -0.000001035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003876 RMS 0.000001446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000442 RMS 0.000000085 Search for a local minimum. Step number 162 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 162 DE= -1.82D-10 DEPred=-6.71D-11 R= 2.72D+00 Trust test= 2.72D+00 RLast= 2.35D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04585 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-1.09937952D-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= 2.21330463D-03 Quartic linear search produced a step of -0.03330. 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 3.27811 -0.00000 0.00000 0.00000 0.00000 3.27811 R2 3.24509 -0.00000 0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R4 2.53827 -0.00000 -0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 -0.00000 -0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 0.00000 -0.00000 0.00000 0.00000 1.84069 R7 2.54744 0.00000 -0.00000 0.00000 0.00000 2.54744 R8 2.54279 0.00000 0.00000 0.00000 0.00000 2.54279 R9 2.73856 0.00000 -0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R11 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 -0.00000 -0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 -0.00000 -0.00000 -0.00000 -0.00000 2.45928 R14 2.61010 0.00000 0.00000 0.00000 0.00000 2.61010 R15 2.18792 -0.00000 0.00000 -0.00000 -0.00000 2.18792 R16 2.04213 0.00000 0.00000 -0.00000 -0.00000 2.04213 R17 2.04379 -0.00000 0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 0.00000 0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 -0.00000 -0.00000 0.00000 0.00000 2.06227 R20 2.06263 0.00000 -0.00000 0.00000 0.00000 2.06263 R21 2.94809 0.00000 -0.00000 -0.00000 -0.00000 2.94808 R22 2.87996 0.00000 0.00000 0.00000 0.00000 2.87996 R23 2.89993 -0.00000 0.00000 0.00000 0.00000 2.89993 R24 2.84705 0.00000 0.00000 0.00000 0.00000 2.84705 R25 2.06562 -0.00000 0.00000 0.00000 0.00000 2.06562 R26 2.06343 0.00000 0.00000 0.00000 0.00000 2.06343 R27 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R28 2.06416 0.00000 -0.00000 0.00000 0.00000 2.06416 R29 2.58320 0.00000 -0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R31 2.78605 0.00000 -0.00000 -0.00000 -0.00000 2.78605 R32 2.71805 0.00000 -0.00000 0.00000 0.00000 2.71805 R33 2.64731 0.00000 0.00000 -0.00000 -0.00000 2.64731 R34 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R35 2.61895 -0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R37 2.64540 0.00000 0.00000 0.00000 0.00000 2.64540 R38 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R39 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R40 2.62105 -0.00000 -0.00000 -0.00000 -0.00000 2.62105 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63477 0.00000 -0.00000 0.00000 0.00000 2.63477 R44 2.63587 0.00000 -0.00000 0.00000 0.00000 2.63587 R45 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R46 2.04525 0.00000 0.00000 0.00000 0.00000 2.04525 R47 2.61831 -0.00000 0.00000 -0.00000 -0.00000 2.61831 R48 2.62919 0.00000 -0.00000 0.00000 0.00000 2.62919 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61670 -0.00000 -0.00000 -0.00000 -0.00000 2.61669 R51 2.04773 -0.00000 -0.00000 -0.00000 -0.00000 2.04773 A1 1.56221 0.00000 0.00000 0.00000 0.00000 1.56221 A2 1.87019 -0.00000 -0.00000 -0.00000 -0.00000 1.87019 A3 1.91396 -0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11009 0.00000 0.00000 0.00000 0.00000 2.11010 A5 2.25696 -0.00000 -0.00000 -0.00000 -0.00000 2.25696 A6 1.79034 -0.00000 0.00000 -0.00000 -0.00000 1.79034 A7 1.78701 0.00000 0.00000 0.00000 0.00000 1.78701 A8 1.95474 -0.00000 -0.00000 -0.00000 -0.00000 1.95474 A9 2.00678 0.00000 -0.00000 0.00000 0.00000 2.00678 A10 2.12408 -0.00000 -0.00000 -0.00000 -0.00000 2.12408 A11 2.15231 0.00000 0.00000 0.00000 0.00000 2.15231 A12 1.92665 0.00000 -0.00000 -0.00000 -0.00000 1.92665 A13 2.14307 -0.00000 -0.00000 0.00000 0.00000 2.14307 A14 2.21343 -0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94488 -0.00000 0.00000 0.00000 0.00000 1.94488 A16 1.90357 -0.00000 -0.00000 -0.00000 -0.00000 1.90357 A17 1.85871 0.00000 0.00000 0.00000 0.00000 1.85871 A18 1.93203 0.00000 -0.00000 -0.00000 -0.00000 1.93203 A19 1.91832 -0.00000 0.00000 0.00000 0.00000 1.91832 A20 1.90455 0.00000 -0.00000 0.00000 0.00000 1.90455 A21 1.91323 -0.00000 0.00000 0.00000 0.00000 1.91323 A22 1.93146 0.00000 -0.00000 0.00000 0.00000 1.93146 A23 1.86668 -0.00000 -0.00000 -0.00000 -0.00000 1.86668 A24 1.92012 0.00000 -0.00000 -0.00000 -0.00000 1.92012 A25 1.90626 0.00000 -0.00000 -0.00000 -0.00000 1.90626 A26 1.92525 -0.00000 0.00000 -0.00000 -0.00000 1.92525 A27 1.93770 -0.00000 -0.00000 0.00000 0.00000 1.93770 A28 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A29 1.88702 -0.00000 0.00000 -0.00000 -0.00000 1.88702 A30 1.91087 -0.00000 -0.00000 -0.00000 -0.00000 1.91087 A31 1.91011 0.00000 -0.00000 -0.00000 -0.00000 1.91011 A32 1.88964 -0.00000 0.00000 -0.00000 -0.00000 1.88964 A33 1.91705 -0.00000 -0.00000 -0.00000 -0.00000 1.91705 A34 1.92474 -0.00000 0.00000 0.00000 0.00000 1.92474 A35 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A36 1.90015 0.00000 0.00000 0.00000 0.00000 1.90015 A37 1.89871 -0.00000 0.00000 -0.00000 -0.00000 1.89871 A38 1.89408 0.00000 0.00000 0.00000 0.00000 1.89408 A39 1.98777 0.00000 -0.00000 0.00000 0.00000 1.98777 A40 2.13580 -0.00000 -0.00000 -0.00000 -0.00000 2.13580 A41 2.15943 0.00000 0.00000 0.00000 0.00000 2.15944 A42 1.92602 -0.00000 -0.00000 -0.00000 -0.00000 1.92602 A43 2.11004 -0.00000 0.00000 0.00000 0.00000 2.11004 A44 2.24687 0.00000 -0.00000 -0.00000 -0.00000 2.24687 A45 1.99397 0.00000 0.00000 0.00000 0.00000 1.99397 A46 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A47 2.20436 -0.00000 -0.00000 -0.00000 -0.00000 2.20435 A48 2.11087 -0.00000 -0.00000 -0.00000 -0.00000 2.11087 A49 2.09072 0.00000 -0.00000 -0.00000 -0.00000 2.09072 A50 2.08159 0.00000 0.00000 0.00000 0.00000 2.08159 A51 2.10532 -0.00000 -0.00000 -0.00000 -0.00000 2.10532 A52 2.09789 0.00000 -0.00000 -0.00000 -0.00000 2.09789 A53 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A54 2.08665 0.00000 -0.00000 0.00000 0.00000 2.08665 A55 2.10323 -0.00000 0.00000 0.00000 0.00000 2.10323 A56 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A57 2.09026 -0.00000 -0.00000 -0.00000 -0.00000 2.09026 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-0.00000 -0.00000 2.09680 A77 2.12366 0.00000 0.00000 0.00000 0.00000 2.12366 A78 2.07872 0.00000 -0.00000 0.00000 0.00000 2.07872 A79 2.12408 -0.00000 0.00000 0.00000 0.00000 2.12408 A80 2.08038 -0.00000 -0.00000 -0.00000 -0.00000 2.08038 A81 2.07886 0.00000 -0.00000 0.00000 0.00000 2.07886 A82 2.05521 -0.00000 -0.00000 -0.00000 -0.00000 2.05521 A83 2.14905 -0.00000 0.00000 0.00000 0.00000 2.14905 A84 3.14111 0.00000 -0.00000 0.00000 0.00000 3.14111 A85 3.14239 0.00000 0.00000 0.00000 0.00000 3.14239 D1 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D2 3.12118 -0.00000 0.00000 -0.00001 -0.00001 3.12117 D3 0.00725 -0.00000 -0.00000 -0.00000 -0.00000 0.00725 D4 -3.11191 0.00000 -0.00000 0.00000 0.00000 -3.11190 D5 1.22208 -0.00000 -0.00000 -0.00001 -0.00001 1.22207 D6 -0.89884 -0.00000 -0.00000 -0.00001 -0.00001 -0.89885 D7 -2.99643 0.00000 -0.00000 -0.00001 -0.00001 -2.99644 D8 0.00661 -0.00000 -0.00000 -0.00000 -0.00000 0.00661 D9 3.08372 0.00000 -0.00000 0.00000 0.00000 3.08373 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.225734D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963077 7.943582 6.660913 2 9 0 -2.017617 10.800401 2.891151 3 9 0 2.343906 9.541022 -0.062688 4 8 0 1.107460 8.410652 4.434432 5 7 0 1.136170 11.165354 5.059636 6 7 0 2.178877 10.894547 5.869978 7 7 0 2.712439 12.542356 4.419281 8 7 0 -0.481844 7.355707 6.489844 9 7 0 3.710816 4.230102 12.044769 10 6 0 3.096958 11.744476 5.450726 11 6 0 1.473363 12.143677 4.199525 12 6 0 -0.086381 10.390964 5.135935 13 6 0 -0.045356 9.171861 4.179309 14 6 0 -1.329333 8.305120 4.363562 15 6 0 -1.300563 7.076332 3.444770 16 6 0 -1.461626 7.858333 5.796290 17 6 0 -2.194865 7.254206 8.033313 18 6 0 -0.875570 7.013285 7.768692 19 6 0 2.937376 4.703042 11.324617 20 6 0 0.107867 6.426484 8.697196 21 6 0 -0.142410 6.376780 10.074656 22 6 0 0.779878 5.809675 10.939793 23 6 0 1.975711 5.289882 10.430409 24 6 0 2.242094 5.342169 9.058078 25 6 0 1.310301 5.908350 8.200775 26 6 0 0.057525 9.665803 2.741242 27 6 0 1.171721 9.358322 1.961509 28 6 0 1.260256 9.850200 0.668260 29 6 0 0.278749 10.647991 0.102642 30 6 0 -0.837666 10.960998 0.871652 31 6 0 -0.925916 10.468069 2.162626 32 1 0 4.074913 11.795111 5.907718 33 1 0 0.791967 12.527174 3.452311 34 1 0 0.984170 7.984352 5.301522 35 1 0 -2.195672 8.924092 4.116277 36 1 0 -2.751524 7.048776 8.935505 37 1 0 -1.056110 6.799194 10.478813 38 1 0 0.585225 5.774268 12.005617 39 1 0 3.171171 4.938506 8.671780 40 1 0 1.505886 5.946632 7.135449 41 1 0 1.964074 8.743449 2.368297 42 1 0 0.391085 11.011767 -0.911536 43 1 0 -1.638638 11.581039 0.486674 44 1 0 -0.933297 11.037679 4.900462 45 1 0 -0.173290 10.049963 6.169149 46 1 0 -0.411243 6.478191 3.653635 47 1 0 -2.187179 6.460190 3.608837 48 1 0 -1.280141 7.382882 2.396562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823528 0.000000 3 F 8.713363 5.416095 0.000000 4 O 4.663116 4.225958 4.799023 0.000000 5 N 5.454148 3.844722 5.507747 2.824905 0.000000 6 N 5.981093 5.147120 6.087346 3.062427 1.348047 7 N 7.641016 5.267164 5.406650 4.432512 2.188793 8 N 2.555656 5.212975 7.462984 2.804196 4.379141 9 N 9.344339 12.640115 13.291532 9.064860 10.174410 10 C 7.255024 5.796687 5.984983 4.013145 2.081592 11 C 6.586443 3.962723 5.069331 3.758263 1.345588 12 C 4.073158 2.989375 5.801239 2.416402 1.449184 13 C 4.022453 2.863792 4.882560 1.404818 2.478910 14 C 2.842121 2.977945 5.883182 2.440107 3.839812 15 C 3.722856 3.832668 5.626642 2.925477 5.026486 16 C 1.734704 4.171897 7.186176 2.959716 4.269378 17 C 1.717227 6.248900 9.559037 5.019429 5.935961 18 C 2.539747 6.279883 8.836571 4.123389 5.350305 19 C 8.189419 11.526192 12.386645 8.035522 9.179097 20 C 3.984812 7.573572 9.562206 4.807002 6.061860 21 C 4.697305 8.642197 10.906875 6.124617 7.050932 22 C 6.072239 9.874916 11.722786 7.013709 7.961563 23 C 6.755949 10.156422 11.327526 6.815043 8.004450 24 C 6.293453 9.271916 10.041370 5.664017 7.149832 25 C 4.977460 7.949800 9.085673 4.526367 6.126432 26 C 5.239648 2.369810 3.620101 2.354711 2.964301 27 C 6.417355 3.621561 2.346225 2.649067 3.586783 28 C 7.575198 4.072908 1.343195 4.034811 4.585762 29 C 7.799627 3.615565 2.348954 4.945387 5.057136 30 C 6.865692 2.344451 3.607177 4.793869 4.634328 31 C 5.545958 1.353885 4.062410 3.678136 3.623682 32 H 8.058218 6.870811 6.612340 4.736128 3.122827 33 H 6.738309 3.345207 4.866296 4.243802 2.134601 34 H 4.174969 4.769774 5.748639 0.974052 3.193804 35 H 2.832929 2.247926 6.200977 3.357905 4.124846 36 H 2.453406 7.151750 10.636831 6.083266 6.861687 37 H 4.418428 8.631731 11.410564 6.619092 7.296364 38 H 6.772165 10.728946 12.764222 8.034058 8.809881 39 H 7.120609 9.731444 9.907494 5.854043 7.480805 40 H 4.917786 7.347667 8.089196 3.677721 5.628566 41 H 6.583552 4.512016 2.586519 2.261295 3.714075 42 H 8.832109 4.506323 2.587884 5.988186 6.019438 43 H 7.287418 2.556273 4.508229 5.759966 5.365104 44 H 4.097882 2.295514 6.132936 3.359039 2.079502 45 H 3.530098 3.835358 6.740258 2.708672 2.046900 46 H 4.207487 4.673684 5.548228 2.578859 5.132332 47 H 3.481040 4.402415 6.595631 3.916703 5.940373 48 H 4.618588 3.530995 4.882539 3.303009 5.218967 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470689 6.433662 0.000000 9 N 9.213561 11.324239 7.629220 0.000000 10 C 1.319479 1.359539 5.757507 10.016189 0.000000 11 C 2.201929 1.320056 5.656240 11.365682 2.088283 12 C 2.433888 3.602149 3.346976 10.005344 3.473433 13 C 3.282259 4.361566 2.971113 10.019745 4.255466 14 C 4.613237 5.856039 2.478043 10.050363 5.709916 15 C 5.706742 6.850640 3.165569 10.352532 6.719644 16 C 4.741022 6.423320 1.301393 8.886040 6.000184 17 C 6.087834 8.068915 2.308038 7.753326 7.405111 18 C 5.291404 7.393443 1.381205 6.860457 6.598342 19 C 8.286323 10.449360 6.488661 1.157800 9.171143 20 C 5.678541 7.904951 2.466499 5.386240 6.910519 21 C 6.593778 8.840122 3.731540 4.830830 7.790147 22 C 7.315473 9.569789 4.876905 3.508051 8.409553 23 C 7.228491 9.448535 5.082840 2.596128 8.228987 24 C 6.402881 8.578017 4.250882 3.509153 7.398197 25 C 5.572181 7.763745 2.869479 4.832730 6.694422 26 C 3.974788 4.258984 4.436156 11.377566 4.571689 27 C 4.318620 4.307264 5.220207 11.593868 4.644879 28 C 5.384459 4.840114 6.568733 12.923456 5.462027 29 C 6.077289 5.305171 7.225924 13.985091 6.143824 30 C 5.838425 5.262092 6.684969 13.814202 6.087940 31 C 4.854491 4.757393 5.348721 12.572520 5.350171 32 H 2.099379 2.151779 6.388366 9.748094 1.080648 33 H 3.230186 2.150226 6.131336 12.295992 3.149486 34 H 3.196827 4.953853 1.989095 8.185376 4.315630 35 H 5.108311 6.105178 3.321274 10.944456 6.143879 36 H 6.963927 8.968311 3.350659 7.705471 8.270310 37 H 6.962645 9.159902 4.068337 5.637024 8.184464 38 H 8.148806 10.386749 5.836380 3.486445 9.215139 39 H 6.656512 8.724260 4.893692 3.488568 7.530068 40 H 5.151329 7.234426 2.520589 5.648859 6.243781 41 H 4.115231 4.381584 4.989538 10.819219 4.448703 42 H 7.014191 6.012404 8.301157 14.995914 6.952481 43 H 6.635108 5.943182 7.431666 14.705186 6.862536 44 H 3.262833 3.973283 4.035699 10.906512 4.128596 45 H 2.517045 4.195413 2.730764 9.136738 3.752603 46 H 5.578988 6.864234 2.969697 9.615425 6.578052 47 H 6.621082 7.852122 3.465591 10.532074 7.696645 48 H 6.030026 6.830246 4.170489 11.310949 6.892780 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337455 1.550170 0.000000 14 C 4.755684 2.547985 1.560059 0.000000 15 C 5.826002 3.914212 2.550751 1.534577 0.000000 16 C 5.433966 2.956617 2.519088 1.506595 2.483367 17 C 7.215314 4.762326 4.811563 3.914158 4.678263 18 C 6.676628 4.354646 4.269939 3.670102 4.345216 19 C 10.405447 8.932825 8.939937 8.923903 9.256599 20 C 7.401346 5.332674 5.288845 4.937124 5.476674 21 C 8.389576 6.364572 6.525107 6.143604 6.766542 22 C 9.275329 7.444688 7.595358 7.343216 7.880865 23 C 9.276356 7.635753 7.630907 7.538011 7.919882 24 C 8.393867 6.804068 6.610701 6.600958 6.860537 25 C 7.410526 5.606942 5.353551 5.237974 5.549809 26 C 3.204847 2.506216 1.524008 2.531158 3.007443 27 C 3.585792 3.567372 2.536667 3.624137 3.676918 28 C 4.216074 4.697444 3.806866 4.769539 4.686272 29 C 4.522016 5.053060 4.347782 5.121563 5.140115 30 C 4.220701 4.367319 3.843092 4.414619 4.682503 31 C 3.565551 3.090522 2.553928 3.112108 3.645289 32 H 3.131690 4.459108 5.181260 6.615914 7.564967 33 H 1.081526 2.858230 3.533803 4.812072 5.838700 34 H 4.330553 2.639181 1.931182 2.516933 3.080914 35 H 4.882057 2.764149 2.165461 1.093078 2.160175 36 H 8.138624 5.719261 5.869603 4.950120 5.679280 37 H 8.625033 6.510571 6.806976 6.303868 7.043744 38 H 10.114012 8.304063 8.555254 8.274765 8.862261 39 H 8.648590 7.269329 6.960578 7.081621 7.203356 40 H 6.857410 5.126934 4.641899 4.613490 4.772158 41 H 3.893038 3.818179 2.738816 3.875532 3.820461 42 H 5.345605 6.097973 5.430694 6.173527 6.109559 43 H 4.877128 5.043948 4.688095 5.085035 5.399723 44 H 2.739810 1.091309 2.188556 2.812825 4.236295 45 H 3.312782 1.091497 2.178737 2.764246 4.187537 46 H 5.995621 4.196730 2.768766 2.164384 1.091919 47 H 6.786052 4.711301 3.502286 2.170087 1.092080 48 H 5.787713 4.240021 2.811285 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430408 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737537 6.609162 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228441 0.000000 21 C 4.715904 3.024820 2.502025 3.721408 1.400894 22 C 5.973020 4.402658 3.774263 2.455102 2.421011 23 C 6.315638 5.195993 4.264347 1.438328 2.790114 24 C 5.539665 4.938890 3.764966 2.455422 2.420930 25 C 4.155426 3.758399 2.487088 3.722705 1.400266 26 C 3.861099 6.236592 5.760363 10.324576 6.780053 27 C 4.887742 7.254516 6.588928 10.604573 7.422731 28 C 6.137823 8.539383 7.938891 11.952570 8.804184 29 C 6.574855 8.973967 8.562235 12.974723 9.576882 30 C 5.853880 8.177511 7.947015 12.754507 9.093679 31 C 4.505687 6.812056 6.585290 11.493591 7.752659 32 H 6.794402 8.027957 7.129962 8.996346 7.234694 33 H 5.689551 7.596772 7.198250 11.304558 8.074356 34 H 2.498518 4.254651 3.238600 7.131598 3.837377 35 H 2.120639 4.258132 4.328278 9.804367 5.703434 36 H 3.489111 1.079825 2.209506 6.601054 2.936010 37 H 4.817908 2.735740 2.724552 4.588809 2.160535 38 H 6.862118 5.069351 4.649797 2.672808 3.405716 39 H 6.185195 5.879155 4.636419 2.673509 3.405666 40 H 3.775457 4.026347 2.685159 4.598349 2.150295 41 H 4.926458 7.183803 6.342027 9.873595 6.990622 42 H 7.640132 10.040753 9.640469 14.000252 10.650482 43 H 6.487056 8.716802 8.629858 13.627464 9.850502 44 H 3.345128 5.071585 4.942249 9.817306 6.063195 45 H 2.569451 3.921496 3.503306 8.052619 4.427152 46 H 2.756641 4.792190 4.175598 8.556189 5.070469 47 H 2.695586 4.495165 4.396662 9.427720 5.582094 48 H 3.437607 5.711938 5.400006 10.231284 6.522213 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428474 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039690 9.088882 9.052703 7.960439 6.744954 27 C 8.742979 9.662092 9.429787 8.224140 7.130915 28 C 10.124841 11.048122 10.798516 9.574728 8.501734 29 C 10.856412 11.878732 11.758052 10.592748 9.439706 30 C 10.305034 11.424537 11.465012 10.395852 9.157459 31 C 8.941630 10.082114 10.177883 9.157423 7.889927 32 H 8.031656 8.485545 8.196304 7.411104 6.896024 33 H 9.086026 10.059191 10.122920 9.227773 8.162439 34 H 5.161035 6.046574 5.877824 4.761851 3.580757 35 H 6.797571 8.069316 8.395010 7.546214 6.170063 36 H 2.925188 4.245391 5.260722 5.278613 4.282386 37 H 1.084724 2.136002 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332248 9.136733 8.770685 7.509938 6.517899 42 H 11.935834 12.948626 12.801982 11.617392 10.484466 43 H 11.011468 12.183003 12.309348 11.289489 10.019132 44 H 7.008692 8.169487 8.489983 7.733545 6.498909 45 H 5.361550 6.453497 6.740543 6.028543 4.845773 46 H 6.427446 7.413082 7.282465 6.126887 4.895397 47 H 6.781951 7.935334 8.076703 7.110743 5.798516 48 H 7.826864 8.927792 8.917619 7.806821 6.524839 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540751 5.471656 6.257547 7.030337 7.084570 33 H 3.038498 3.522545 3.890556 3.874920 3.430512 34 H 3.200153 3.616442 5.002472 5.883956 5.639437 35 H 2.741852 4.021308 4.968897 5.020344 4.064574 36 H 7.287557 8.328414 9.606753 10.007816 9.164828 37 H 8.326322 9.168251 10.531911 11.147197 10.472148 38 H 10.062364 10.680520 12.066671 12.865765 12.364949 39 H 8.198379 8.280115 9.582937 10.695534 10.638758 40 H 5.936248 6.206525 7.557957 8.548041 8.358903 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166665 1.083613 44 H 2.743357 3.986074 4.912568 4.963869 4.030675 45 H 3.457080 4.471203 5.688123 6.112649 5.416166 46 H 3.348594 3.696515 4.803834 5.520224 5.293093 47 H 4.008413 4.732343 5.658973 5.992652 5.437889 48 H 2.668311 3.178563 3.940597 4.284056 3.914594 31 32 33 34 35 31 C 0.000000 32 H 6.387099 0.000000 33 H 2.975622 4.164453 0.000000 34 H 4.435081 4.943890 4.908539 0.000000 35 H 2.795156 7.125465 4.727477 3.521265 0.000000 36 H 7.803608 8.848471 8.522593 5.294955 5.201033 37 H 9.090465 8.495969 9.251858 5.689612 6.804091 38 H 11.009077 9.252721 10.899703 7.070256 8.938482 39 H 9.472659 7.447806 9.512694 5.041706 8.089531 40 H 7.147449 6.504762 7.574874 2.790660 5.628694 41 H 3.371744 5.127941 4.106763 3.184375 4.515701 42 H 3.388299 7.790150 4.636845 6.936791 6.027321 43 H 2.134360 7.878973 3.949433 6.557289 4.532513 44 H 2.796472 5.164342 2.700421 3.627717 2.583755 45 H 4.097985 4.600121 3.801250 2.521753 3.093849 46 H 4.290353 7.312737 6.170774 2.632723 3.062786 47 H 4.443580 8.541665 6.760778 3.904575 2.515627 48 H 3.114254 7.776412 5.645528 3.731978 2.484139 36 37 38 39 40 36 H 0.000000 37 H 2.306192 0.000000 38 H 4.709974 2.464870 0.000000 39 H 6.292942 4.959580 4.301173 0.000000 40 H 4.751891 4.297531 4.959422 2.479880 0.000000 41 H 8.260569 8.870294 10.178172 7.461137 5.545977 42 H 11.070028 12.230298 13.939940 11.681323 9.573523 43 H 9.652081 11.092711 13.090080 11.586780 9.265030 44 H 5.958093 7.006985 8.971768 8.262530 6.071535 45 H 4.827748 5.469925 7.274701 6.601180 4.537697 46 H 5.805225 6.863086 8.440619 6.355006 4.010108 47 H 5.388721 6.970711 8.869196 7.527339 5.132199 48 H 6.710766 8.106397 9.919736 8.072640 5.681709 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529593 0.000000 44 H 4.479968 5.961039 4.502697 0.000000 45 H 4.552118 7.167962 6.064813 1.778415 0.000000 46 H 3.524999 6.483659 6.129862 4.755634 4.375156 47 H 4.897460 6.913615 6.022615 4.918732 4.847414 48 H 3.518078 5.187033 4.626090 4.443800 4.750879 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361360 0.0722608 0.0650451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9200240459 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000016 -0.000000 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3149. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3228 384. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3149. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2767 371. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 -0.000000042 -0.000003259 -0.000001503 2 9 -0.000000973 -0.000001421 -0.000000330 3 9 0.000001391 0.000003425 0.000001099 4 8 0.000000587 0.000000974 0.000000254 5 7 -0.000002068 0.000000844 0.000001138 6 7 -0.000002427 0.000001705 0.000001387 7 7 -0.000003123 0.000002466 0.000001874 8 7 0.000000542 -0.000001409 -0.000000654 9 7 0.000001255 0.000001309 0.000000181 10 6 -0.000003010 0.000002487 0.000002336 11 6 -0.000003004 0.000001345 0.000001613 12 6 -0.000001652 -0.000000258 0.000000275 13 6 -0.000000102 0.000000077 -0.000000030 14 6 0.000000577 -0.000001221 -0.000000806 15 6 0.000002183 -0.000000922 -0.000001096 16 6 0.000000625 -0.000001709 -0.000000942 17 6 0.000000202 -0.000003059 -0.000001408 18 6 0.000000532 -0.000001690 -0.000000970 19 6 0.000001196 0.000000501 0.000000073 20 6 0.000000555 -0.000001190 -0.000000731 21 6 0.000000044 -0.000001771 -0.000000871 22 6 0.000000073 -0.000001160 -0.000000523 23 6 0.000000882 0.000000162 -0.000000323 24 6 0.000001516 0.000000717 -0.000000211 25 6 0.000001130 0.000000167 -0.000000360 26 6 0.000000023 0.000000482 0.000000239 27 6 0.000000641 0.000001802 0.000000619 28 6 0.000000760 0.000002229 0.000000840 29 6 0.000000258 0.000001499 0.000000582 30 6 -0.000000342 0.000000253 0.000000215 31 6 -0.000000424 -0.000000252 0.000000121 32 1 -0.000003165 0.000003353 0.000002500 33 1 -0.000002838 0.000000980 0.000001332 34 1 0.000000543 0.000000608 0.000000080 35 1 0.000000193 -0.000001920 -0.000000933 36 1 -0.000000076 -0.000003744 -0.000001686 37 1 -0.000000482 -0.000002743 -0.000001066 38 1 -0.000000183 -0.000001671 -0.000000662 39 1 0.000002010 0.000001722 0.000000151 40 1 0.000001711 0.000000642 -0.000000215 41 1 0.000001084 0.000002372 0.000000725 42 1 0.000000346 0.000001897 0.000000731 43 1 -0.000000743 -0.000000377 0.000000050 44 1 -0.000002084 -0.000000990 0.000000194 45 1 -0.000001716 -0.000000676 0.000000208 46 1 0.000002633 -0.000000177 -0.000000881 47 1 0.000002660 -0.000001791 -0.000001639 48 1 0.000002304 -0.000000607 -0.000000976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003744 RMS 0.000001444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000067 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= 2.73D-11 DEPred=-2.23D-11 R=-1.23D+00 Trust test=-1.23D+00 RLast= 8.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04585 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-1.00110081D-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= 2.21330454D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002866 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 0.00000 0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 0.00000 0.00000 0.00000 0.00000 2.65472 R6 1.84069 -0.00000 0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 -0.00000 0.00000 0.00000 0.00000 2.54744 R8 2.54279 -0.00000 0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 -0.00000 0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R12 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 0.00000 0.00000 0.00000 0.00000 2.45928 R14 2.61010 -0.00000 0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 -0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R17 2.04379 -0.00000 0.00000 0.00000 0.00000 2.04379 R18 2.92940 0.00000 0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 0.00000 0.00000 -0.00000 -0.00000 2.06227 R20 2.06263 -0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.94808 -0.00000 0.00000 0.00000 0.00000 2.94809 R22 2.87996 -0.00000 0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 -0.00000 0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 0.00000 0.00000 -0.00000 -0.00000 2.84705 R25 2.06562 0.00000 0.00000 -0.00000 -0.00000 2.06562 R26 2.06343 0.00000 0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 0.00000 0.00000 -0.00000 -0.00000 2.06373 R28 2.06416 -0.00000 0.00000 -0.00000 -0.00000 2.06416 R29 2.58320 -0.00000 0.00000 0.00000 0.00000 2.58320 R30 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 -0.00000 0.00000 0.00000 0.00000 2.78605 R32 2.71805 0.00000 0.00000 0.00000 0.00000 2.71805 R33 2.64731 0.00000 0.00000 0.00000 0.00000 2.64731 R34 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R35 2.61895 0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R37 2.64540 0.00000 0.00000 0.00000 0.00000 2.64540 R38 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R39 2.64358 0.00000 0.00000 -0.00000 -0.00000 2.64358 R40 2.62105 0.00000 0.00000 0.00000 0.00000 2.62105 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63477 -0.00000 0.00000 -0.00000 -0.00000 2.63477 R44 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R45 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R46 2.04525 0.00000 0.00000 0.00000 0.00000 2.04525 R47 2.61831 0.00000 0.00000 0.00000 0.00000 2.61831 R48 2.62919 -0.00000 0.00000 0.00000 0.00000 2.62919 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61669 0.00000 0.00000 0.00000 0.00000 2.61670 R51 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 A1 1.56221 -0.00000 0.00000 -0.00000 -0.00000 1.56220 A2 1.87019 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 0.000187 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-4.787376D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963064 7.943645 6.660934 2 9 0 -2.017625 10.800393 2.891139 3 9 0 2.343909 9.541020 -0.062686 4 8 0 1.107454 8.410657 4.434434 5 7 0 1.136160 11.165350 5.059644 6 7 0 2.178844 10.894553 5.870019 7 7 0 2.712457 12.542325 4.419299 8 7 0 -0.481852 7.355691 6.489834 9 7 0 3.710833 4.230101 12.044746 10 6 0 3.096942 11.744467 5.450774 11 6 0 1.473382 12.143652 4.199521 12 6 0 -0.086397 10.390966 5.135926 13 6 0 -0.045365 9.171861 4.179304 14 6 0 -1.329338 8.305114 4.363558 15 6 0 -1.300558 7.076320 3.444775 16 6 0 -1.461629 7.858339 5.796289 17 6 0 -2.194852 7.254268 8.033332 18 6 0 -0.875568 7.013300 7.768694 19 6 0 2.937387 4.703037 11.324598 20 6 0 0.107867 6.426488 8.697192 21 6 0 -0.142415 6.376755 10.074650 22 6 0 0.779875 5.809646 10.939782 23 6 0 1.975717 5.289877 10.430395 24 6 0 2.242106 5.342192 9.058066 25 6 0 1.310310 5.908376 8.200768 26 6 0 0.057519 9.665798 2.741236 27 6 0 1.171718 9.358319 1.961507 28 6 0 1.260256 9.850197 0.668258 29 6 0 0.278751 10.647987 0.102638 30 6 0 -0.837667 10.960993 0.871644 31 6 0 -0.925921 10.468063 2.162617 32 1 0 4.074885 11.795106 5.907791 33 1 0 0.792009 12.527138 3.452281 34 1 0 0.984157 7.984347 5.301517 35 1 0 -2.195680 8.924080 4.116266 36 1 0 -2.751503 7.048875 8.935537 37 1 0 -1.056123 6.799148 10.478811 38 1 0 0.585216 5.774217 12.005604 39 1 0 3.171192 4.938550 8.671765 40 1 0 1.505902 5.946681 7.135444 41 1 0 1.964070 8.743446 2.368298 42 1 0 0.391089 11.011764 -0.911540 43 1 0 -1.638639 11.581033 0.486663 44 1 0 -0.933307 11.037685 4.900441 45 1 0 -0.173321 10.049969 6.169140 46 1 0 -0.411238 6.478182 3.653651 47 1 0 -2.187174 6.460177 3.608840 48 1 0 -1.280129 7.382863 2.396565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823507 0.000000 3 F 8.713360 5.416095 0.000000 4 O 4.663103 4.225957 4.799023 0.000000 5 N 5.454095 3.844732 5.507755 2.824896 0.000000 6 N 5.981022 5.147130 6.087387 3.062436 1.348047 7 N 7.640964 5.267188 5.406648 4.432487 2.188793 8 N 2.555656 5.212982 7.462983 2.804197 4.379145 9 N 9.344343 12.640114 13.291510 9.064848 10.174393 10 C 7.254957 5.796706 5.985020 4.013140 2.081592 11 C 6.586400 3.962744 5.069311 3.758236 1.345587 12 C 4.073112 2.989371 5.801238 2.416401 1.449184 13 C 4.022434 2.863790 4.882559 1.404818 2.478910 14 C 2.842122 2.977948 5.883183 2.440106 3.839812 15 C 3.722883 3.832677 5.626648 2.925475 5.026485 16 C 1.734703 4.171895 7.186176 2.959712 4.269364 17 C 1.717227 6.248885 9.559032 5.019416 5.935910 18 C 2.539747 6.279882 8.836567 4.123382 5.350282 19 C 8.189422 11.526193 12.386627 8.035513 9.179082 20 C 3.984813 7.573573 9.562199 4.806996 6.061844 21 C 4.697304 8.642211 10.906877 6.124620 7.050935 22 C 6.072239 9.874929 11.722783 7.013710 7.961566 23 C 6.755952 10.156424 11.327512 6.815035 8.004436 24 C 6.293457 9.271907 10.041346 5.664000 7.149802 25 C 4.977463 7.949789 9.085653 4.526349 6.126399 26 C 5.239634 2.369810 3.620101 2.354711 2.964310 27 C 6.417346 3.621561 2.346225 2.649067 3.586792 28 C 7.575192 4.072907 1.343195 4.034811 4.585771 29 C 7.799620 3.615565 2.348954 4.945387 5.057146 30 C 6.865681 2.344451 3.607177 4.793869 4.634339 31 C 5.545943 1.353885 4.062410 3.678136 3.623693 32 H 8.058145 6.870830 6.612394 4.736128 3.122827 33 H 6.738281 3.345231 4.866240 4.243765 2.134601 34 H 4.174952 4.769773 5.748637 0.974052 3.193804 35 H 2.832926 2.247930 6.200977 3.357905 4.124852 36 H 2.453404 7.151728 10.636825 6.083251 6.861621 37 H 4.418425 8.631756 11.410575 6.619103 7.296382 38 H 6.772164 10.728965 12.764224 8.034063 8.809893 39 H 7.120614 9.731426 9.907460 5.854017 7.480762 40 H 4.917793 7.347645 8.089166 3.677689 5.628513 41 H 6.583545 4.512016 2.586519 2.261296 3.714081 42 H 8.832104 4.506323 2.587885 5.988186 6.019448 43 H 7.287408 2.556273 4.508229 5.759966 5.365115 44 H 4.097845 2.295506 6.132926 3.359039 2.079504 45 H 3.530033 3.835347 6.740261 2.708677 2.046899 46 H 4.207511 4.673693 5.548241 2.578859 5.132329 47 H 3.481086 4.402421 6.595636 3.916702 5.940372 48 H 4.618614 3.531008 4.882541 3.303003 5.218970 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470684 6.433654 0.000000 9 N 9.213531 11.324189 7.629218 0.000000 10 C 1.319478 1.359539 5.757497 10.016138 0.000000 11 C 2.201929 1.320056 5.656240 11.365651 2.088284 12 C 2.433888 3.602150 3.346991 10.005349 3.473434 13 C 3.282269 4.361560 2.971119 10.019740 4.255470 14 C 4.613237 5.856037 2.478041 10.050358 5.709915 15 C 5.706746 6.850634 3.165551 10.352512 6.719644 16 C 4.740999 6.423303 1.301393 8.886039 6.000161 17 C 6.087759 8.068857 2.308038 7.753331 7.405037 18 C 5.291363 7.393408 1.381205 6.860458 6.598297 19 C 8.286295 10.449315 6.488660 1.157800 9.171096 20 C 5.678508 7.904917 2.466498 5.386241 6.910477 21 C 6.593759 8.840110 3.731546 4.830830 7.790122 22 C 7.315455 9.569772 4.876909 3.508051 8.409525 23 C 7.228463 9.448495 5.082839 2.596128 8.228942 24 C 6.402840 8.577955 4.250876 3.509154 7.398137 25 C 5.572136 7.763685 2.869471 4.832730 6.694362 26 C 3.974814 4.258990 4.436159 11.377557 4.571712 27 C 4.318655 4.307263 5.220207 11.593853 4.644908 28 C 5.384496 4.840119 6.568733 12.923439 5.462063 29 C 6.077322 5.305187 7.225926 13.985077 6.143861 30 C 5.838451 5.262115 6.684973 13.814194 6.087973 31 C 4.854512 4.757412 5.348725 12.572514 5.350197 32 H 2.099379 2.151779 6.388351 9.748028 1.080648 33 H 3.230186 2.150226 6.131339 12.295967 3.149486 34 H 3.196837 4.953836 1.989093 8.185368 4.315627 35 H 5.108314 6.105189 3.321276 10.944456 6.143886 36 H 6.963833 8.968236 3.350659 7.705482 8.270216 37 H 6.962637 9.159910 4.068349 5.637023 8.184453 38 H 8.148797 10.386744 5.836386 3.486447 9.215120 39 H 6.656463 8.724179 4.893682 3.488569 7.529993 40 H 5.151270 7.234344 2.520573 5.648859 6.243704 41 H 4.115269 4.381572 4.989536 10.819201 4.448728 42 H 7.014225 6.012421 8.301159 14.995899 6.952519 43 H 6.635131 5.943210 7.431671 14.705180 6.862568 44 H 3.262829 3.973290 4.035723 10.906526 4.128597 45 H 2.517037 4.195413 2.730782 9.136753 3.752598 46 H 5.578992 6.864220 2.969671 9.615395 6.578049 47 H 6.621082 7.852117 3.465573 10.532057 7.696643 48 H 6.030037 6.830245 4.170472 11.310924 6.892788 11 12 13 14 15 11 C 0.000000 12 C 2.526198 0.000000 13 C 3.337446 1.550170 0.000000 14 C 4.755683 2.547985 1.560060 0.000000 15 C 5.825996 3.914212 2.550751 1.534577 0.000000 16 C 5.433955 2.956610 2.519084 1.506594 2.483368 17 C 7.215270 4.762291 4.811548 3.914158 4.678278 18 C 6.676606 4.354639 4.269935 3.670101 4.345212 19 C 10.405421 8.932831 8.939934 8.923899 9.256579 20 C 7.401327 5.332677 5.288844 4.937122 5.476662 21 C 8.389580 6.364592 6.525116 6.143608 6.766530 22 C 9.275328 7.444707 7.595365 7.343218 7.880850 23 C 9.276333 7.635760 7.630905 7.538007 7.919864 24 C 8.393823 6.804060 6.610689 6.600949 6.860518 25 C 7.410482 5.606930 5.353538 5.237965 5.549793 26 C 3.204844 2.506216 1.524007 2.531158 3.007446 27 C 3.585776 3.567373 2.536667 3.624137 3.676920 28 C 4.216062 4.697442 3.806866 4.769541 4.686278 29 C 4.522014 5.053057 4.347781 5.121566 5.140126 30 C 4.220711 4.367315 3.843091 4.414623 4.682515 31 C 3.565562 3.090519 2.553927 3.112110 3.645297 32 H 3.131690 4.459109 5.181268 6.615914 7.564969 33 H 1.081526 2.858232 3.533786 4.812071 5.838690 34 H 4.330538 2.639189 1.931183 2.516926 3.080897 35 H 4.882068 2.764152 2.165461 1.093078 2.160175 36 H 8.138566 5.719214 5.869584 4.950120 5.679302 37 H 8.625056 6.510602 6.806995 6.303879 7.043737 38 H 10.114024 8.304090 8.555267 8.274770 8.862246 39 H 8.648527 7.269311 6.960558 7.081608 7.203335 40 H 6.857343 5.126905 4.641873 4.613474 4.772142 41 H 3.893013 3.818181 2.738816 3.875531 3.820459 42 H 5.345603 6.097969 5.430693 6.173531 6.109571 43 H 4.877144 5.043943 4.688094 5.085039 5.399737 44 H 2.739818 1.091309 2.188557 2.812833 4.236301 45 H 3.312784 1.091497 2.178737 2.764239 4.187531 46 H 5.995609 4.196730 2.768769 2.164384 1.091919 47 H 6.786049 4.711301 3.502285 2.170086 1.092080 48 H 5.787710 4.240021 2.811283 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737537 6.609167 5.702665 0.000000 20 C 3.595658 2.535438 1.474314 4.228443 0.000000 21 C 4.715908 3.024815 2.502026 3.721409 1.400894 22 C 5.973023 4.402656 3.774264 2.455102 2.421012 23 C 6.315638 5.195997 4.264348 1.438329 2.790115 24 C 5.539661 4.938898 3.764967 2.455423 2.420930 25 C 4.155421 3.758407 2.487088 3.722705 1.400266 26 C 3.861097 6.236580 5.760359 10.324570 6.780050 27 C 4.887740 7.254507 6.588923 10.604560 7.422726 28 C 6.137822 8.539375 7.938887 11.952556 8.804179 29 C 6.574855 8.973959 8.562232 12.974712 9.576879 30 C 5.853880 8.177502 7.947013 12.754501 9.093677 31 C 4.505686 6.812045 6.585288 11.493588 7.752658 32 H 6.794376 8.027872 7.129909 8.996285 7.234642 33 H 5.689547 7.596744 7.198239 11.304538 8.074346 34 H 2.498509 4.254636 3.238591 7.131592 3.837371 35 H 2.120640 4.258131 4.328280 9.804368 5.703436 36 H 3.489110 1.079825 2.209507 6.601064 2.936014 37 H 4.817918 2.735727 2.724554 4.588808 2.160536 38 H 6.862123 5.069346 4.649797 2.672808 3.405717 39 H 6.185189 5.879164 4.636420 2.673509 3.405666 40 H 3.775449 4.026359 2.685159 4.598349 2.150295 41 H 4.926455 7.183794 6.342021 9.873579 6.990614 42 H 7.640132 10.040747 9.640467 14.000240 10.650479 43 H 6.487057 8.716793 8.629857 13.627460 9.850503 44 H 3.345132 5.071562 4.942255 9.817323 6.063209 45 H 2.569435 3.921447 3.503296 8.052635 4.427158 46 H 2.756638 4.792202 4.175589 8.556159 5.070449 47 H 2.695590 4.495194 4.396663 9.427703 5.582085 48 H 3.437608 5.711952 5.400002 10.231260 6.522200 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399884 0.000000 24 C 2.791004 2.428474 1.398923 0.000000 25 C 2.416862 2.791649 2.407601 1.387000 0.000000 26 C 8.039698 9.088887 9.052698 7.960423 6.744939 27 C 8.742983 9.662093 9.429777 8.224120 7.130897 28 C 10.124845 11.048123 10.798505 9.574707 8.501715 29 C 10.856419 11.878736 11.758044 10.592730 9.439690 30 C 10.305044 11.424544 11.465008 10.395838 9.157445 31 C 8.941641 10.082123 10.177881 9.157410 7.889914 32 H 8.031616 8.485503 8.196246 7.411033 6.895956 33 H 9.086040 10.059201 10.122904 9.227733 8.162400 34 H 5.161038 6.046576 5.877818 4.761836 3.580739 35 H 6.797581 8.069324 8.395011 7.546208 6.170056 36 H 2.925178 4.245388 5.260731 5.278628 4.282401 37 H 1.084723 2.136000 3.387078 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875633 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145665 1.083807 41 H 8.332249 9.136731 8.770672 7.509916 6.517878 42 H 11.935841 12.948630 12.801973 11.617373 10.484450 43 H 11.011480 12.183013 12.309347 11.289476 10.019120 44 H 7.008724 8.169518 8.490000 7.733546 6.498907 45 H 5.361573 6.453522 6.740559 6.028544 4.845768 46 H 6.427424 7.413056 7.282437 6.126860 4.895374 47 H 6.781939 7.935318 8.076687 7.110730 5.798507 48 H 7.826854 8.927776 8.917598 7.806797 6.524819 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540780 5.471696 6.257596 7.030385 7.084609 33 H 3.038474 3.522500 3.890508 3.874888 3.430502 34 H 3.200153 3.616441 5.002471 5.883954 5.639436 35 H 2.741853 4.021307 4.968897 5.020346 4.064576 36 H 7.287542 8.328403 9.606744 10.007805 9.164814 37 H 8.326340 9.168265 10.531925 11.147215 10.472169 38 H 10.062374 10.680526 12.066677 12.865774 12.364962 39 H 8.198354 8.280085 9.582905 10.695505 10.638734 40 H 5.936220 6.206494 7.557928 8.548014 8.358877 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166664 1.083613 44 H 2.743352 3.986068 4.912558 4.963856 4.030662 45 H 3.457080 4.471206 5.688124 6.112646 5.416160 46 H 3.348602 3.696524 4.803847 5.520240 5.293108 47 H 4.008415 4.732344 5.658978 5.992661 5.437899 48 H 2.668313 3.178561 3.940601 4.284068 3.914609 31 32 33 34 35 31 C 0.000000 32 H 6.387130 0.000000 33 H 2.975619 4.164453 0.000000 34 H 4.435080 4.943890 4.908518 0.000000 35 H 2.795158 7.125470 4.727493 3.521261 0.000000 36 H 7.803591 8.848363 8.522555 5.294938 5.201030 37 H 9.090487 8.495943 9.251896 5.689623 6.804109 38 H 11.009092 9.252687 10.899726 7.070262 8.938494 39 H 9.472637 7.447722 9.512633 5.041683 8.089520 40 H 7.147423 6.504681 7.574810 2.790625 5.628681 41 H 3.371744 5.127979 4.106711 3.184374 4.515699 42 H 3.388299 7.790201 4.636813 6.936790 6.027323 43 H 2.134360 7.879011 3.949438 6.557288 4.532517 44 H 2.796463 5.164341 2.700436 3.627727 2.583766 45 H 4.097979 4.600115 3.801256 2.521768 3.093841 46 H 4.290364 7.312737 6.170756 2.632703 3.062786 47 H 4.443587 8.541663 6.760773 3.904560 2.515625 48 H 3.114266 7.776423 5.645517 3.731959 2.484140 36 37 38 39 40 36 H 0.000000 37 H 2.306159 0.000000 38 H 4.709963 2.464868 0.000000 39 H 6.292962 4.959580 4.301173 0.000000 40 H 4.751912 4.297531 4.959421 2.479879 0.000000 41 H 8.260560 8.870304 10.178174 7.461104 5.545944 42 H 11.070018 12.230317 13.939949 11.681294 9.573496 43 H 9.652067 11.092735 13.090097 11.586757 9.265007 44 H 5.958057 7.007031 8.971808 8.262520 6.071515 45 H 4.827685 5.469958 7.274733 6.601174 4.537676 46 H 5.805244 6.863068 8.440593 6.354978 4.010088 47 H 5.388760 6.970701 8.869178 7.527327 5.132195 48 H 6.710786 8.106393 9.919722 8.072612 5.681687 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479964 5.961025 4.502684 0.000000 45 H 4.552125 7.167959 6.064805 1.778415 0.000000 46 H 3.525003 6.483676 6.129879 4.755640 4.375152 47 H 4.897458 6.913625 6.022627 4.918739 4.847406 48 H 3.518070 5.187046 4.626109 4.443806 4.750874 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361362 0.0722609 0.0650453 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9214983723 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000054 0.000006 0.000003 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3319. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 3587 3342. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3319. Iteration 1 A^-1*A deviation from orthogonality is 3.70D-15 for 1278 224. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000110 -0.000003220 -0.000001486 2 9 -0.000001135 -0.000001456 -0.000000349 3 9 0.000001261 0.000003451 0.000001187 4 8 0.000000459 0.000001189 0.000000120 5 7 -0.000002338 0.000000887 0.000001209 6 7 -0.000002391 0.000001443 0.000001499 7 7 -0.000003660 0.000002861 0.000002549 8 7 0.000000674 -0.000000757 -0.000000469 9 7 0.000001129 0.000001094 0.000000159 10 6 -0.000002882 0.000002372 0.000001670 11 6 -0.000002518 0.000001144 0.000001174 12 6 -0.000001470 -0.000000090 0.000000473 13 6 0.000000104 -0.000000296 0.000000076 14 6 0.000000747 -0.000001246 -0.000000731 15 6 0.000002057 -0.000000947 -0.000001156 16 6 0.000000271 -0.000001958 -0.000000998 17 6 0.000000065 -0.000003269 -0.000001518 18 6 0.000000392 -0.000001737 -0.000000857 19 6 0.000001154 0.000000871 -0.000000082 20 6 0.000000627 -0.000001056 -0.000000639 21 6 0.000000109 -0.000001804 -0.000000839 22 6 0.000000314 -0.000001112 -0.000000675 23 6 0.000000851 0.000000035 -0.000000203 24 6 0.000001354 0.000000717 -0.000000103 25 6 0.000001355 0.000000113 -0.000000278 26 6 0.000000130 0.000000646 0.000000218 27 6 0.000000734 0.000001771 0.000000566 28 6 0.000000849 0.000002230 0.000000630 29 6 0.000000251 0.000001458 0.000000618 30 6 -0.000000349 0.000000226 0.000000233 31 6 -0.000000381 -0.000000101 -0.000000114 32 1 -0.000003202 0.000003286 0.000002498 33 1 -0.000002835 0.000000962 0.000001368 34 1 0.000000597 0.000000626 0.000000237 35 1 0.000000200 -0.000001892 -0.000000897 36 1 -0.000000092 -0.000003918 -0.000001725 37 1 -0.000000499 -0.000002704 -0.000001071 38 1 -0.000000170 -0.000001663 -0.000000703 39 1 0.000001932 0.000001642 0.000000161 40 1 0.000001648 0.000000545 -0.000000285 41 1 0.000001074 0.000002399 0.000000761 42 1 0.000000358 0.000001866 0.000000740 43 1 -0.000000761 -0.000000409 0.000000070 44 1 -0.000002088 -0.000001044 0.000000228 45 1 -0.000001677 -0.000000607 0.000000277 46 1 0.000002649 -0.000000141 -0.000000891 47 1 0.000002676 -0.000001797 -0.000001637 48 1 0.000002317 -0.000000611 -0.000001013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003918 RMS 0.000001448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000368 RMS 0.000000090 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= -3.64D-12 DEPred=-4.79D-11 R= 7.60D-02 Trust test= 7.60D-02 RLast= 1.75D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04586 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-1.46461805D-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: 0.54759 0.45241 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001472 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 -0.00000 0.00000 -0.00000 0.00000 3.27811 R2 3.24509 -0.00000 0.00000 0.00000 0.00000 3.24509 R3 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R4 2.53827 -0.00000 -0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 -0.00000 -0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 0.00000 0.00000 0.00000 0.00000 1.84069 R7 2.54744 -0.00000 -0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 -0.00000 0.00000 -0.00000 0.00000 2.54279 R9 2.73856 -0.00000 -0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R11 2.56916 -0.00000 -0.00000 0.00000 -0.00000 2.56916 R12 2.49454 -0.00000 -0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 0.00000 -0.00000 0.00000 0.00000 2.45928 R14 2.61010 0.00000 0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 -0.00000 -0.00000 -0.00000 -0.00000 2.18792 R16 2.04213 -0.00000 -0.00000 0.00000 -0.00000 2.04213 R17 2.04379 -0.00000 -0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 0.00000 0.00000 0.00000 0.00000 2.92940 R19 2.06227 -0.00000 0.00000 0.00000 0.00000 2.06227 R20 2.06263 0.00000 -0.00000 0.00000 0.00000 2.06263 R21 2.94809 0.00000 -0.00000 0.00000 -0.00000 2.94809 R22 2.87996 0.00000 0.00000 0.00000 0.00000 2.87996 R23 2.89993 0.00000 0.00000 0.00000 0.00000 2.89993 R24 2.84705 0.00000 0.00000 0.00000 0.00000 2.84705 R25 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 R26 2.06343 0.00000 0.00000 -0.00000 0.00000 2.06343 R27 2.06373 -0.00000 0.00000 -0.00000 0.00000 2.06373 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58320 -0.00000 -0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 0.00000 0.00000 -0.00000 0.00000 2.04057 R31 2.78605 0.00000 -0.00000 -0.00000 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3.14022 D97 -0.00021 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D98 -3.13422 0.00000 0.00000 0.00000 0.00000 -3.13421 D99 3.13808 -0.00000 -0.00000 -0.00000 -0.00000 3.13808 D100 0.00408 0.00000 0.00000 0.00000 0.00000 0.00408 D101 -3.11013 -0.00000 -0.00000 -0.00000 -0.00000 -3.11013 D102 0.02547 -0.00000 -0.00000 -0.00000 -0.00000 0.02546 D103 0.00023 -0.00000 -0.00000 -0.00000 -0.00000 0.00023 D104 3.13583 0.00000 0.00000 0.00000 0.00000 3.13583 D105 -0.02050 -0.00000 0.00000 -0.00000 0.00000 -0.02050 D106 3.10837 0.00000 0.00000 0.00000 0.00000 3.10838 D107 -3.13041 -0.00000 -0.00000 -0.00000 -0.00000 -3.13041 D108 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D109 3.14065 0.00000 0.00000 0.00000 0.00000 3.14065 D110 0.00121 -0.00000 0.00000 0.00000 0.00000 0.00121 D111 0.00507 -0.00000 -0.00000 0.00000 0.00000 0.00507 D112 -3.13437 -0.00000 -0.00000 -0.00000 -0.00000 -3.13437 D113 -3.14079 -0.00000 -0.00000 -0.00000 -0.00000 -3.14079 D114 -0.00006 0.00000 -0.00000 -0.00000 -0.00000 -0.00006 D115 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D116 3.13938 0.00000 0.00000 0.00000 0.00000 3.13938 D117 0.00006 0.00000 -0.00000 -0.00000 -0.00000 0.00006 D118 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D119 -3.14066 -0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D120 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D121 3.13044 0.00000 0.00000 0.00000 0.00000 3.13044 D122 0.00140 -0.00000 -0.00000 -0.00000 -0.00000 0.00140 D123 -0.01003 0.00000 0.00000 0.00000 0.00000 -0.01003 D124 -3.13907 -0.00000 -0.00000 -0.00000 -0.00000 -3.13907 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 0.000015 0.000004 NO Predicted change in Energy=-3.227362D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963067 7.943623 6.660928 2 9 0 -2.017622 10.800393 2.891142 3 9 0 2.343911 9.541021 -0.062685 4 8 0 1.107459 8.410658 4.434435 5 7 0 1.136163 11.165356 5.059637 6 7 0 2.178860 10.894558 5.869995 7 7 0 2.712441 12.542349 4.419285 8 7 0 -0.481847 7.355698 6.489841 9 7 0 3.710820 4.230087 12.044755 10 6 0 3.096946 11.744481 5.450745 11 6 0 1.473368 12.143668 4.199518 12 6 0 -0.086390 10.390967 5.135929 13 6 0 -0.045360 9.171862 4.179307 14 6 0 -1.329334 8.305117 4.363562 15 6 0 -1.300558 7.076326 3.444775 16 6 0 -1.461626 7.858338 5.796292 17 6 0 -2.194856 7.254244 8.033326 18 6 0 -0.875567 7.013295 7.768696 19 6 0 2.937378 4.703028 11.324606 20 6 0 0.107867 6.426485 8.697196 21 6 0 -0.142412 6.376765 10.074654 22 6 0 0.779876 5.809655 10.939788 23 6 0 1.975712 5.289872 10.430402 24 6 0 2.242098 5.342174 9.058072 25 6 0 1.310304 5.908360 8.200772 26 6 0 0.057523 9.665801 2.741239 27 6 0 1.171722 9.358321 1.961510 28 6 0 1.260258 9.850198 0.668260 29 6 0 0.278752 10.647986 0.102639 30 6 0 -0.837666 10.960992 0.871646 31 6 0 -0.925918 10.468063 2.162620 32 1 0 4.074895 11.795122 5.907749 33 1 0 0.791982 12.527156 3.452291 34 1 0 0.984165 7.984352 5.301521 35 1 0 -2.195674 8.924085 4.116272 36 1 0 -2.751511 7.048835 8.935526 37 1 0 -1.056115 6.799171 10.478814 38 1 0 0.585220 5.774236 12.005611 39 1 0 3.171178 4.938520 8.671771 40 1 0 1.505893 5.946654 7.135447 41 1 0 1.964075 8.743450 2.368300 42 1 0 0.391089 11.011761 -0.911539 43 1 0 -1.638639 11.581030 0.486665 44 1 0 -0.933304 11.037683 4.900451 45 1 0 -0.173305 10.049970 6.169144 46 1 0 -0.411238 6.478187 3.653646 47 1 0 -2.187173 6.460182 3.608842 48 1 0 -1.280133 7.382871 2.396566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823514 0.000000 3 F 8.713361 5.416095 0.000000 4 O 4.663108 4.225958 4.799023 0.000000 5 N 5.454116 3.844727 5.507749 2.824901 0.000000 6 N 5.981054 5.147125 6.087363 3.062432 1.348047 7 N 7.640984 5.267175 5.406647 4.432501 2.188793 8 N 2.555656 5.212980 7.462984 2.804198 4.379148 9 N 9.344341 12.640119 13.291522 9.064857 10.174414 10 C 7.254986 5.796696 5.984998 4.013144 2.081592 11 C 6.586416 3.962732 5.069318 3.758250 1.345587 12 C 4.073130 2.989374 5.801238 2.416401 1.449184 13 C 4.022441 2.863791 4.882559 1.404818 2.478910 14 C 2.842122 2.977946 5.883183 2.440107 3.839812 15 C 3.722873 3.832671 5.626647 2.925477 5.026485 16 C 1.734703 4.171896 7.186177 2.959714 4.269372 17 C 1.717227 6.248891 9.559035 5.019422 5.935934 18 C 2.539747 6.279883 8.836570 4.123386 5.350296 19 C 8.189420 11.526197 12.386637 8.035520 9.179102 20 C 3.984813 7.573575 9.562203 4.807000 6.061858 21 C 4.697304 8.642207 10.906877 6.124620 7.050940 22 C 6.072239 9.874926 11.722786 7.013711 7.961574 23 C 6.755951 10.156426 11.327520 6.815041 8.004453 24 C 6.293455 9.271914 10.041359 5.664011 7.149827 25 C 4.977462 7.949796 9.085664 4.526360 6.126424 26 C 5.239640 2.369810 3.620101 2.354711 2.964304 27 C 6.417350 3.621561 2.346225 2.649067 3.586785 28 C 7.575195 4.072907 1.343195 4.034811 4.585764 29 C 7.799623 3.615565 2.348954 4.945386 5.057138 30 C 6.865685 2.344451 3.607177 4.793869 4.634332 31 C 5.545949 1.353885 4.062410 3.678136 3.623686 32 H 8.058178 6.870820 6.612363 4.736130 3.122827 33 H 6.738288 3.345217 4.866265 4.243783 2.134601 34 H 4.174960 4.769774 5.748637 0.974052 3.193806 35 H 2.832926 2.247927 6.200978 3.357905 4.124848 36 H 2.453405 7.151738 10.636828 6.083258 6.861652 37 H 4.418427 8.631746 11.410571 6.619099 7.296379 38 H 6.772165 10.728960 12.764224 8.034062 8.809896 39 H 7.120611 9.731438 9.907477 5.854032 7.480795 40 H 4.917790 7.347657 8.089181 3.677707 5.628547 41 H 6.583549 4.512016 2.586519 2.261295 3.714076 42 H 8.832106 4.506323 2.587884 5.988185 6.019441 43 H 7.287411 2.556273 4.508229 5.759966 5.365108 44 H 4.097856 2.295512 6.132931 3.359039 2.079503 45 H 3.530060 3.835354 6.740259 2.708674 2.046900 46 H 4.207503 4.673687 5.548235 2.578859 5.132330 47 H 3.481068 4.402416 6.595635 3.916703 5.940373 48 H 4.618603 3.530999 4.882543 3.303007 5.218968 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470693 6.433664 0.000000 9 N 9.213563 11.324233 7.629219 0.000000 10 C 1.319479 1.359539 5.757508 10.016184 0.000000 11 C 2.201929 1.320056 5.656244 11.365681 2.088284 12 C 2.433888 3.602149 3.346987 10.005355 3.473433 13 C 3.282264 4.361563 2.971118 10.019746 4.255468 14 C 4.613238 5.856038 2.478042 10.050361 5.709916 15 C 5.706745 6.850638 3.165558 10.352518 6.719645 16 C 4.741012 6.423312 1.301393 8.886039 6.000174 17 C 6.087797 8.068886 2.308038 7.753328 7.405075 18 C 5.291388 7.393429 1.381205 6.860457 6.598324 19 C 8.286324 10.449355 6.488661 1.157800 9.171138 20 C 5.678533 7.904942 2.466499 5.386241 6.910508 21 C 6.593778 8.840125 3.731543 4.830830 7.790145 22 C 7.315476 9.569793 4.876907 3.508051 8.409552 23 C 7.228491 9.448530 5.082839 2.596128 8.228981 24 C 6.402874 8.578000 4.250879 3.509154 7.398183 25 C 5.572170 7.763726 2.869474 4.832730 6.694405 26 C 3.974799 4.258985 4.436159 11.377564 4.571699 27 C 4.318635 4.307262 5.220208 11.593862 4.644891 28 C 5.384475 4.840113 6.568734 12.923450 5.462041 29 C 6.077302 5.305175 7.225926 13.985087 6.143839 30 C 5.838436 5.262100 6.684973 13.814202 6.087953 31 C 4.854500 4.757400 5.348724 12.572521 5.350182 32 H 2.099379 2.151779 6.388366 9.748085 1.080648 33 H 3.230186 2.150226 6.131340 12.295992 3.149486 34 H 3.196835 4.953848 1.989096 8.185375 4.315632 35 H 5.108313 6.105182 3.321275 10.944457 6.143882 36 H 6.963879 8.968272 3.350659 7.705476 8.270263 37 H 6.962648 9.159913 4.068343 5.637023 8.184467 38 H 8.148813 10.386759 5.836384 3.486446 9.215143 39 H 6.656503 8.724236 4.893687 3.488568 7.530048 40 H 5.151311 7.234396 2.520580 5.648859 6.243755 41 H 4.115248 4.381577 4.989538 10.819212 4.448713 42 H 7.014205 6.012409 8.301159 14.995909 6.952496 43 H 6.635118 5.943192 7.431670 14.705187 6.862549 44 H 3.262831 3.973286 4.035713 10.906527 4.128596 45 H 2.517041 4.195413 2.730778 9.136754 3.752600 46 H 5.578991 6.864229 2.969682 9.615405 6.578053 47 H 6.621083 7.852120 3.465579 10.532059 7.696645 48 H 6.030032 6.830246 4.170479 11.310933 6.892785 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337450 1.550170 0.000000 14 C 4.755682 2.547985 1.560060 0.000000 15 C 5.825998 3.914212 2.550751 1.534577 0.000000 16 C 5.433960 2.956613 2.519086 1.506595 2.483368 17 C 7.215291 4.762307 4.811555 3.914158 4.678272 18 C 6.676620 4.354645 4.269938 3.670102 4.345214 19 C 10.405447 8.932835 8.939939 8.923901 9.256586 20 C 7.401343 5.332679 5.288846 4.937123 5.476666 21 C 8.389585 6.364586 6.525114 6.143607 6.766534 22 C 9.275338 7.444703 7.595364 7.343218 7.880855 23 C 9.276356 7.635763 7.630908 7.538009 7.919870 24 C 8.393856 6.804070 6.610698 6.600953 6.860524 25 C 7.410513 5.606941 5.353546 5.237969 5.549798 26 C 3.204843 2.506216 1.524008 2.531158 3.007445 27 C 3.585781 3.567372 2.536667 3.624137 3.676921 28 C 4.216065 4.697442 3.806866 4.769541 4.686276 29 C 4.522011 5.053058 4.347782 5.121565 5.140121 30 C 4.220702 4.367317 3.843092 4.414621 4.682509 31 C 3.565554 3.090521 2.553928 3.112109 3.645293 32 H 3.131690 4.459108 5.181264 6.615915 7.564970 33 H 1.081526 2.858230 3.533793 4.812069 5.838693 34 H 4.330547 2.639186 1.931183 2.516930 3.080905 35 H 4.882060 2.764150 2.165461 1.093078 2.160175 36 H 8.138593 5.719235 5.869593 4.950120 5.679293 37 H 8.625051 6.510590 6.806988 6.303875 7.043740 38 H 10.114028 8.304082 8.555263 8.274768 8.862252 39 H 8.648570 7.269326 6.960570 7.081614 7.203341 40 H 6.857384 5.126924 4.641887 4.613481 4.772146 41 H 3.893023 3.818179 2.738816 3.875532 3.820462 42 H 5.345600 6.097971 5.430693 6.173529 6.109566 43 H 4.877133 5.043946 4.688095 5.085037 5.399729 44 H 2.739814 1.091309 2.188556 2.812828 4.236297 45 H 3.312783 1.091497 2.178737 2.764243 4.187535 46 H 5.995614 4.196730 2.768768 2.164384 1.091919 47 H 6.786049 4.711301 3.502286 2.170087 1.092080 48 H 5.787710 4.240021 2.811285 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737537 6.609165 5.702665 0.000000 20 C 3.595658 2.535438 1.474314 4.228442 0.000000 21 C 4.715906 3.024817 2.502026 3.721409 1.400894 22 C 5.973022 4.402657 3.774264 2.455102 2.421011 23 C 6.315638 5.195995 4.264347 1.438329 2.790114 24 C 5.539663 4.938894 3.764966 2.455422 2.420930 25 C 4.155423 3.758403 2.487088 3.722705 1.400266 26 C 3.861098 6.236586 5.760362 10.324576 6.780053 27 C 4.887742 7.254512 6.588926 10.604568 7.422729 28 C 6.137823 8.539379 7.938889 11.952565 8.804182 29 C 6.574856 8.973963 8.562234 12.974720 9.576882 30 C 5.853881 8.177506 7.947015 12.754507 9.093679 31 C 4.505687 6.812050 6.585290 11.493593 7.752660 32 H 6.794391 8.027916 7.129942 8.996337 7.234679 33 H 5.689548 7.596755 7.198246 11.304559 8.074356 34 H 2.498514 4.254644 3.238597 7.131597 3.837376 35 H 2.120639 4.258131 4.328279 9.804368 5.703435 36 H 3.489110 1.079825 2.209507 6.601059 2.936012 37 H 4.817914 2.735733 2.724553 4.588809 2.160536 38 H 6.862121 5.069348 4.649797 2.672808 3.405717 39 H 6.185192 5.879160 4.636420 2.673509 3.405666 40 H 3.775452 4.026353 2.685159 4.598349 2.150295 41 H 4.926457 7.183799 6.342025 9.873588 6.990619 42 H 7.640132 10.040750 9.640468 14.000248 10.650481 43 H 6.487057 8.716797 8.629858 13.627465 9.850504 44 H 3.345129 5.071571 4.942252 9.817321 6.063205 45 H 2.569444 3.921470 3.503303 8.052635 4.427160 46 H 2.756640 4.792198 4.175593 8.556170 5.070457 47 H 2.695588 4.495181 4.396661 9.427706 5.582086 48 H 3.437607 5.711946 5.400004 10.231269 6.522205 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791004 2.428474 1.398923 0.000000 25 C 2.416862 2.791649 2.407601 1.387000 0.000000 26 C 8.039696 9.088886 9.052702 7.960433 6.744948 27 C 8.742982 9.662094 9.429783 8.224132 7.130907 28 C 10.124845 11.048124 10.798512 9.574719 8.501726 29 C 10.856417 11.878736 11.758050 10.592740 9.439699 30 C 10.305041 11.424543 11.465012 10.395847 9.157454 31 C 8.941638 10.082121 10.177884 9.157419 7.889922 32 H 8.031648 8.485539 8.196294 7.411088 6.896005 33 H 9.086039 10.059204 10.122921 9.227762 8.162426 34 H 5.161038 6.046577 5.877823 4.761846 3.580750 35 H 6.797577 8.069321 8.395011 7.546211 6.170059 36 H 2.925182 4.245389 5.260726 5.278621 4.282393 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875633 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332250 9.136733 8.770679 7.509928 6.517890 42 H 11.935839 12.948630 12.801979 11.617384 10.484459 43 H 11.011476 12.183011 12.309350 11.289485 10.019127 44 H 7.008712 8.169507 8.489998 7.733551 6.498912 45 H 5.361567 6.453516 6.740558 6.028550 4.845776 46 H 6.427434 7.413066 7.282447 6.126870 4.895382 47 H 6.781942 7.935322 8.076690 7.110731 5.798507 48 H 7.826858 8.927782 8.917606 7.806806 6.524827 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540764 5.471674 6.257568 7.030357 7.084586 33 H 3.038483 3.522520 3.890529 3.874900 3.430503 34 H 3.200153 3.616441 5.002471 5.883955 5.639437 35 H 2.741853 4.021308 4.968898 5.020345 4.064575 36 H 7.287549 8.328408 9.606748 10.007810 9.164820 37 H 8.326333 9.168260 10.531920 11.147208 10.472161 38 H 10.062372 10.680525 12.066676 12.865772 12.364959 39 H 8.198368 8.280102 9.582922 10.695520 10.638748 40 H 5.936235 6.206510 7.557943 8.548028 8.358891 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166664 1.083613 44 H 2.743354 3.986071 4.912563 4.963863 4.030669 45 H 3.457080 4.471204 5.688123 6.112647 5.416163 46 H 3.348598 3.696520 4.803841 5.520232 5.293100 47 H 4.008415 4.732345 5.658977 5.992657 5.437895 48 H 2.668313 3.178564 3.940601 4.284063 3.914602 31 32 33 34 35 31 C 0.000000 32 H 6.387113 0.000000 33 H 2.975617 4.164453 0.000000 34 H 4.435081 4.943894 4.908529 0.000000 35 H 2.795157 7.125467 4.727482 3.521263 0.000000 36 H 7.803599 8.848417 8.522571 5.294947 5.201031 37 H 9.090479 8.495965 9.251882 5.689619 6.804102 38 H 11.009088 9.252719 10.899723 7.070261 8.938489 39 H 9.472650 7.447786 9.512673 5.041697 8.089525 40 H 7.147437 6.504736 7.574848 2.790644 5.628687 41 H 3.371744 5.127958 4.106734 3.184374 4.515701 42 H 3.388299 7.790171 4.636825 6.936791 6.027323 43 H 2.134360 7.878989 3.949432 6.557289 4.532515 44 H 2.796468 5.164341 2.700428 3.627723 2.583759 45 H 4.097983 4.600118 3.801253 2.521762 3.093846 46 H 4.290358 7.312740 6.170763 2.632713 3.062786 47 H 4.443583 8.541666 6.760773 3.904567 2.515626 48 H 3.114259 7.776419 5.645519 3.731969 2.484139 36 37 38 39 40 36 H 0.000000 37 H 2.306174 0.000000 38 H 4.709968 2.464869 0.000000 39 H 6.292952 4.959580 4.301173 0.000000 40 H 4.751902 4.297531 4.959421 2.479880 0.000000 41 H 8.260565 8.870299 10.178174 7.461122 5.545962 42 H 11.070023 12.230309 13.939947 11.681310 9.573510 43 H 9.652074 11.092726 13.090092 11.586771 9.265019 44 H 5.958071 7.007011 8.971794 8.262531 6.071528 45 H 4.827714 5.469946 7.274723 6.601184 4.537692 46 H 5.805237 6.863077 8.440604 6.354987 4.010094 47 H 5.388743 6.970705 8.869183 7.527326 5.132192 48 H 6.710777 8.106394 9.919727 8.072622 5.681695 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479966 5.961033 4.502691 0.000000 45 H 4.552120 7.167961 6.064810 1.778415 0.000000 46 H 3.525003 6.483667 6.129869 4.755636 4.375155 47 H 4.897461 6.913621 6.022621 4.918735 4.847411 48 H 3.518077 5.187040 4.626099 4.443802 4.750877 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361362 0.0722608 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9205985554 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000019 -0.000001 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2365 53. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2345 1313. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000023 -0.000003390 -0.000001528 2 9 -0.000001029 -0.000001408 -0.000000326 3 9 0.000001378 0.000003442 0.000001123 4 8 0.000000488 0.000001035 0.000000284 5 7 -0.000002200 0.000000717 0.000001163 6 7 -0.000002451 0.000001728 0.000001442 7 7 -0.000003063 0.000002432 0.000002029 8 7 0.000000547 -0.000001060 -0.000000806 9 7 0.000001243 0.000001196 0.000000171 10 6 -0.000002995 0.000002579 0.000002132 11 6 -0.000002918 0.000001400 0.000001582 12 6 -0.000001555 -0.000000266 0.000000358 13 6 -0.000000111 -0.000000044 0.000000007 14 6 0.000000658 -0.000001206 -0.000000739 15 6 0.000002151 -0.000000921 -0.000001105 16 6 0.000000651 -0.000001742 -0.000000891 17 6 0.000000059 -0.000002974 -0.000001349 18 6 0.000000431 -0.000001796 -0.000000992 19 6 0.000000905 0.000000815 -0.000000183 20 6 0.000000600 -0.000001148 -0.000000716 21 6 0.000000060 -0.000001796 -0.000000721 22 6 0.000000337 -0.000001246 -0.000000635 23 6 0.000000979 0.000000031 -0.000000176 24 6 0.000001441 0.000000717 0.000000037 25 6 0.000001333 0.000000119 -0.000000368 26 6 0.000000082 0.000000511 0.000000193 27 6 0.000000630 0.000001802 0.000000628 28 6 0.000000757 0.000002215 0.000000771 29 6 0.000000281 0.000001489 0.000000571 30 6 -0.000000373 0.000000240 0.000000222 31 6 -0.000000380 -0.000000279 0.000000062 32 1 -0.000003200 0.000003326 0.000002488 33 1 -0.000002854 0.000000997 0.000001294 34 1 0.000000553 0.000000640 0.000000107 35 1 0.000000209 -0.000001937 -0.000000923 36 1 -0.000000091 -0.000003809 -0.000001686 37 1 -0.000000511 -0.000002730 -0.000001078 38 1 -0.000000203 -0.000001660 -0.000000722 39 1 0.000001947 0.000001714 0.000000139 40 1 0.000001678 0.000000618 -0.000000259 41 1 0.000001086 0.000002395 0.000000732 42 1 0.000000350 0.000001888 0.000000730 43 1 -0.000000760 -0.000000386 0.000000055 44 1 -0.000002076 -0.000001015 0.000000206 45 1 -0.000001701 -0.000000658 0.000000194 46 1 0.000002631 -0.000000167 -0.000000894 47 1 0.000002667 -0.000001796 -0.000001639 48 1 0.000002312 -0.000000611 -0.000000984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003809 RMS 0.000001444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000239 RMS 0.000000049 Search for a local minimum. Step number 165 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 165 DE= -1.09D-11 DEPred=-3.23D-11 R= 3.38D-01 Trust test= 3.38D-01 RLast= 7.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04585 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-5.38855959D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21330453D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002046 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 0.00000 0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 0.00000 0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 0.00000 0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 -0.00000 0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 -0.00000 0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 -0.00000 0.00000 0.00000 0.00000 2.54744 R8 2.54279 0.00000 0.00000 0.00000 0.00000 2.54279 R9 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 0.00000 0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 -0.00000 0.00000 -0.00000 -0.00000 2.45928 R14 2.61010 0.00000 0.00000 0.00000 0.00000 2.61010 R15 2.18792 0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 R17 2.04379 0.00000 0.00000 0.00000 0.00000 2.04379 R18 2.92940 0.00000 0.00000 0.00000 0.00000 2.92940 R19 2.06227 -0.00000 0.00000 -0.00000 -0.00000 2.06227 R20 2.06263 -0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.94809 -0.00000 0.00000 -0.00000 -0.00000 2.94809 R22 2.87996 -0.00000 0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 0.00000 0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 -0.00000 0.00000 -0.00000 -0.00000 2.84705 R25 2.06562 -0.00000 0.00000 -0.00000 -0.00000 2.06562 R26 2.06343 0.00000 0.00000 0.00000 0.00000 2.06343 R27 2.06373 0.00000 0.00000 -0.00000 -0.00000 2.06373 R28 2.06416 -0.00000 0.00000 -0.00000 -0.00000 2.06416 R29 2.58320 0.00000 0.00000 0.00000 0.00000 2.58320 R30 2.04057 0.00000 0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 0.00000 0.00000 0.00000 0.00000 2.78605 R32 2.71805 -0.00000 0.00000 -0.00000 -0.00000 2.71805 R33 2.64731 0.00000 0.00000 0.00000 0.00000 2.64731 R34 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R35 2.61895 0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04983 0.00000 0.00000 -0.00000 -0.00000 2.04983 R37 2.64540 -0.00000 0.00000 -0.00000 -0.00000 2.64540 R38 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 R39 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R40 2.62105 -0.00000 0.00000 0.00000 0.00000 2.62105 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63477 -0.00000 0.00000 -0.00000 -0.00000 2.63477 R44 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R45 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R46 2.04525 -0.00000 0.00000 -0.00000 -0.00000 2.04525 R47 2.61831 0.00000 0.00000 0.00000 0.00000 2.61831 R48 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61669 0.00000 0.00000 0.00000 0.00000 2.61669 R51 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 A1 1.56221 0.00000 0.00000 0.00000 0.00000 1.56221 A2 1.87019 -0.00000 0.00000 0.00000 0.00000 1.87019 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11010 0.00000 0.00000 -0.00000 -0.00000 2.11009 A5 2.25696 -0.00000 0.00000 0.00000 0.00000 2.25696 A6 1.79034 0.00000 0.00000 0.00000 0.00000 1.79034 A7 1.78701 -0.00000 0.00000 0.00000 0.00000 1.78701 A8 1.95474 0.00000 0.00000 0.00000 0.00000 1.95474 A9 2.00678 0.00000 0.00000 -0.00000 -0.00000 2.00678 A10 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A11 2.15231 -0.00000 0.00000 0.00000 0.00000 2.15231 A12 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.14307 0.00000 0.00000 0.00000 0.00000 2.14307 A14 2.21343 -0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94488 0.00000 0.00000 -0.00000 -0.00000 1.94488 A16 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A17 1.85871 -0.00000 0.00000 -0.00000 -0.00000 1.85871 A18 1.93203 -0.00000 0.00000 0.00000 0.00000 1.93203 A19 1.91832 0.00000 0.00000 -0.00000 -0.00000 1.91832 A20 1.90455 -0.00000 0.00000 -0.00000 -0.00000 1.90455 A21 1.91323 0.00000 0.00000 -0.00000 -0.00000 1.91323 A22 1.93146 -0.00000 0.00000 -0.00000 -0.00000 1.93146 A23 1.86668 0.00000 0.00000 0.00000 0.00000 1.86668 A24 1.92012 0.00000 0.00000 -0.00000 -0.00000 1.92012 A25 1.90626 -0.00000 0.00000 0.00000 0.00000 1.90626 A26 1.92525 0.00000 0.00000 0.00000 0.00000 1.92525 A27 1.93770 0.00000 0.00000 -0.00000 -0.00000 1.93770 A28 1.92767 0.00000 0.00000 -0.00000 -0.00000 1.92767 A29 1.88702 -0.00000 0.00000 0.00000 0.00000 1.88702 A30 1.91087 -0.00000 0.00000 0.00000 0.00000 1.91087 A31 1.91011 0.00000 0.00000 0.00000 0.00000 1.91011 A32 1.88964 0.00000 0.00000 0.00000 0.00000 1.88964 A33 1.91705 -0.00000 0.00000 0.00000 0.00000 1.91705 A34 1.92474 0.00000 0.00000 -0.00000 -0.00000 1.92474 A35 1.92856 0.00000 0.00000 -0.00000 -0.00000 1.92856 A36 1.90015 -0.00000 0.00000 -0.00000 -0.00000 1.90015 A37 1.89871 0.00000 0.00000 0.00000 0.00000 1.89871 A38 1.89408 -0.00000 0.00000 0.00000 0.00000 1.89408 A39 1.98777 0.00000 0.00000 -0.00000 -0.00000 1.98777 A40 2.13580 0.00000 0.00000 0.00000 0.00000 2.13580 A41 2.15943 -0.00000 0.00000 -0.00000 -0.00000 2.15943 A42 1.92602 -0.00000 0.00000 0.00000 0.00000 1.92602 A43 2.11004 0.00000 0.00000 -0.00000 -0.00000 2.11003 A44 2.24687 0.00000 0.00000 0.00000 0.00000 2.24687 A45 1.99397 -0.00000 0.00000 -0.00000 -0.00000 1.99397 A46 2.08477 -0.00000 0.00000 -0.00000 -0.00000 2.08477 A47 2.20435 0.00000 0.00000 0.00000 0.00000 2.20436 A48 2.11087 0.00000 0.00000 0.00000 0.00000 2.11087 A49 2.09072 -0.00000 0.00000 0.00000 0.00000 2.09072 A50 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08159 A51 2.10532 -0.00000 0.00000 0.00000 0.00000 2.10532 A52 2.09789 0.00000 0.00000 0.00000 0.00000 2.09790 A53 2.07982 0.00000 0.00000 -0.00000 -0.00000 2.07982 A54 2.08665 0.00000 0.00000 0.00000 0.00000 2.08665 A55 2.10323 -0.00000 0.00000 -0.00000 -0.00000 2.10323 A56 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A57 2.09026 0.00000 0.00000 0.00000 0.00000 2.09026 A58 2.09188 -0.00000 0.00000 0.00000 0.00000 2.09188 A59 2.10104 0.00000 0.00000 -0.00000 -0.00000 2.10104 A60 2.08712 0.00000 0.00000 0.00000 0.00000 2.08712 A61 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A62 2.10304 -0.00000 0.00000 -0.00000 -0.00000 2.10304 A63 2.10460 -0.00000 0.00000 0.00000 0.00000 2.10460 A64 2.08331 -0.00000 0.00000 0.00000 0.00000 2.08331 A65 2.09525 0.00000 0.00000 -0.00000 -0.00000 2.09525 A66 2.10619 0.00000 0.00000 0.00000 0.00000 2.10619 A67 2.12969 -0.00000 0.00000 -0.00000 -0.00000 2.12969 A68 2.04686 -0.00000 0.00000 0.00000 0.00000 2.04686 A69 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A70 2.09456 0.00000 0.00000 0.00000 0.00000 2.09456 A71 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A72 2.06855 -0.00000 0.00000 -0.00000 -0.00000 2.06855 A73 2.07361 0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.14102 -0.00000 0.00000 -0.00000 -0.00000 2.14102 A75 2.06273 -0.00000 0.00000 0.00000 0.00000 2.06273 A76 2.09680 0.00000 0.00000 0.00000 0.00000 2.09680 A77 2.12366 0.00000 0.00000 -0.00000 -0.00000 2.12366 A78 2.07872 -0.00000 0.00000 -0.00000 -0.00000 2.07872 A79 2.12408 0.00000 0.00000 -0.00000 -0.00000 2.12408 A80 2.08038 0.00000 0.00000 0.00000 0.00000 2.08038 A81 2.07886 0.00000 0.00000 -0.00000 -0.00000 2.07886 A82 2.05521 -0.00000 0.00000 0.00000 0.00000 2.05521 A83 2.14905 0.00000 0.00000 -0.00000 -0.00000 2.14905 A84 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A85 3.14239 0.00000 0.00000 -0.00000 -0.00000 3.14239 D1 -0.00043 -0.00000 0.00000 0.00000 0.00000 -0.00043 D2 3.12118 -0.00000 0.00000 0.00000 0.00000 3.12118 D3 0.00725 -0.00000 0.00000 -0.00000 -0.00000 0.00725 D4 -3.11191 0.00000 0.00000 -0.00000 -0.00000 -3.11191 D5 1.22208 0.00000 0.00000 0.00001 0.00001 1.22209 D6 -0.89884 -0.00000 0.00000 0.00001 0.00001 -0.89883 D7 -2.99643 -0.00000 0.00000 0.00001 0.00001 -2.99642 D8 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00661 D9 3.08373 -0.00000 0.00000 -0.00000 -0.00000 3.08372 D10 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D11 3.14142 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0.00831 D84 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D85 0.00696 0.00000 0.00000 -0.00000 -0.00000 0.00696 D86 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D87 -3.11596 -0.00000 0.00000 -0.00000 -0.00000 -3.11597 D88 0.01623 -0.00000 0.00000 -0.00000 -0.00000 0.01623 D89 3.13914 -0.00000 0.00000 -0.00000 -0.00000 3.13914 D90 0.00129 -0.00000 0.00000 -0.00000 -0.00000 0.00129 D91 0.00689 -0.00000 0.00000 -0.00000 -0.00000 0.00689 D92 -3.13096 -0.00000 0.00000 -0.00000 -0.00000 -3.13096 D93 3.14069 -0.00000 0.00000 0.00000 0.00000 3.14069 D94 0.00238 -0.00000 0.00000 -0.00000 -0.00000 0.00238 D95 -0.00465 -0.00000 0.00000 0.00000 0.00000 -0.00465 D96 3.14022 -0.00000 0.00000 -0.00000 -0.00000 3.14022 D97 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00021 D98 -3.13421 0.00000 0.00000 0.00000 0.00000 -3.13421 D99 3.13808 0.00000 0.00000 0.00000 0.00000 3.13808 D100 0.00408 -0.00000 0.00000 0.00000 0.00000 0.00408 D101 -3.11013 0.00000 0.00000 0.00000 0.00000 -3.11013 D102 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-0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D121 3.13044 -0.00000 0.00000 -0.00000 -0.00000 3.13044 D122 0.00140 -0.00000 0.00000 0.00000 0.00000 0.00140 D123 -0.01003 -0.00000 0.00000 -0.00000 -0.00000 -0.01003 D124 -3.13907 -0.00000 0.00000 0.00000 0.00000 -3.13907 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 0.000020 0.000004 NO Predicted change in Energy=-1.851628D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963061 7.943656 6.660942 2 9 0 -2.017629 10.800385 2.891128 3 9 0 2.343916 9.541013 -0.062681 4 8 0 1.107456 8.410669 4.434442 5 7 0 1.136156 11.165363 5.059638 6 7 0 2.178837 10.894575 5.870021 7 7 0 2.712455 12.542333 4.419287 8 7 0 -0.481849 7.355700 6.489841 9 7 0 3.710824 4.230062 12.044735 10 6 0 3.096936 11.744485 5.450771 11 6 0 1.473382 12.143657 4.199507 12 6 0 -0.086401 10.390979 5.135922 13 6 0 -0.045365 9.171869 4.179307 14 6 0 -1.329336 8.305121 4.363565 15 6 0 -1.300555 7.076325 3.444784 16 6 0 -1.461626 7.858349 5.796297 17 6 0 -2.194848 7.254277 8.033340 18 6 0 -0.875564 7.013307 7.768701 19 6 0 2.937381 4.703009 11.324591 20 6 0 0.107870 6.426489 8.697196 21 6 0 -0.142416 6.376742 10.074652 22 6 0 0.779872 5.809625 10.939781 23 6 0 1.975715 5.289861 10.430392 24 6 0 2.242107 5.342189 9.058065 25 6 0 1.310314 5.908381 8.200770 26 6 0 0.057520 9.665798 2.741236 27 6 0 1.171721 9.358319 1.961511 28 6 0 1.260260 9.850190 0.668259 29 6 0 0.278752 10.647972 0.102632 30 6 0 -0.837669 10.960977 0.871634 31 6 0 -0.925923 10.468055 2.162611 32 1 0 4.074877 11.795128 5.907792 33 1 0 0.792012 12.527135 3.452260 34 1 0 0.984158 7.984362 5.301527 35 1 0 -2.195679 8.924085 4.116271 36 1 0 -2.751500 7.048882 8.935545 37 1 0 -1.056125 6.799131 10.478815 38 1 0 0.585209 5.774185 12.005602 39 1 0 3.171194 4.938550 8.671762 40 1 0 1.505908 5.946696 7.135447 41 1 0 1.964076 8.743453 2.368307 42 1 0 0.391091 11.011743 -0.911548 43 1 0 -1.638643 11.581011 0.486648 44 1 0 -0.933310 11.037696 4.900432 45 1 0 -0.173326 10.049988 6.169137 46 1 0 -0.411233 6.478190 3.653659 47 1 0 -2.187168 6.460179 3.608854 48 1 0 -1.280131 7.382864 2.396573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823509 0.000000 3 F 8.713361 5.416095 0.000000 4 O 4.663101 4.225958 4.799023 0.000000 5 N 5.454095 3.844737 5.507753 2.824895 0.000000 6 N 5.981019 5.147135 6.087391 3.062438 1.348047 7 N 7.640964 5.267195 5.406642 4.432482 2.188793 8 N 2.555656 5.212985 7.462981 2.804196 4.379150 9 N 9.344342 12.640128 13.291507 9.064853 10.174423 10 C 7.254955 5.796712 5.985021 4.013138 2.081592 11 C 6.586402 3.962750 5.069303 3.758230 1.345588 12 C 4.073113 2.989373 5.801237 2.416401 1.449184 13 C 4.022434 2.863791 4.882559 1.404818 2.478910 14 C 2.842122 2.977946 5.883184 2.440107 3.839812 15 C 3.722884 3.832670 5.626648 2.925477 5.026485 16 C 1.734703 4.171896 7.186176 2.959711 4.269365 17 C 1.717227 6.248890 9.559032 5.019414 5.935915 18 C 2.539747 6.279887 8.836566 4.123381 5.350290 19 C 8.189421 11.526206 12.386624 8.035516 9.179110 20 C 3.984813 7.573581 9.562196 4.806996 6.061858 21 C 4.697304 8.642225 10.906878 6.124624 7.050958 22 C 6.072239 9.874944 11.722784 7.013714 7.961592 23 C 6.755952 10.156435 11.327509 6.815038 8.004461 24 C 6.293457 9.271913 10.041340 5.664000 7.149819 25 C 4.977463 7.949792 9.085646 4.526347 6.126410 26 C 5.239636 2.369810 3.620100 2.354711 2.964311 27 C 6.417348 3.621560 2.346225 2.649067 3.586790 28 C 7.575194 4.072907 1.343195 4.034812 4.585771 29 C 7.799622 3.615565 2.348954 4.945387 5.057148 30 C 6.865683 2.344451 3.607177 4.793869 4.634343 31 C 5.545945 1.353885 4.062410 3.678136 3.623696 32 H 8.058141 6.870837 6.612398 4.736128 3.122827 33 H 6.738286 3.345238 4.866225 4.243757 2.134601 34 H 4.174949 4.769773 5.748637 0.974052 3.193804 35 H 2.832926 2.247928 6.200980 3.357905 4.124851 36 H 2.453404 7.151735 10.636825 6.083250 6.861628 37 H 4.418426 8.631774 11.410580 6.619108 7.296407 38 H 6.772164 10.728984 12.764227 8.034068 8.809924 39 H 7.120613 9.731430 9.907450 5.854016 7.480777 40 H 4.917792 7.347643 8.089154 3.677683 5.628515 41 H 6.583546 4.512016 2.586519 2.261296 3.714077 42 H 8.832106 4.506323 2.587884 5.988186 6.019450 43 H 7.287410 2.556273 4.508229 5.759966 5.365120 44 H 4.097849 2.295509 6.132924 3.359039 2.079504 45 H 3.530032 3.835348 6.740261 2.708678 2.046899 46 H 4.207514 4.673685 5.548235 2.578860 5.132327 47 H 3.481085 4.402416 6.595638 3.916703 5.940372 48 H 4.618613 3.530997 4.882546 3.303009 5.218971 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470689 6.433657 0.000000 9 N 9.213566 11.324224 7.629218 0.000000 10 C 1.319479 1.359539 5.757500 10.016175 0.000000 11 C 2.201929 1.320056 5.656244 11.365682 2.088284 12 C 2.433888 3.602150 3.346998 10.005374 3.473433 13 C 3.282271 4.361558 2.971121 10.019749 4.255470 14 C 4.613237 5.856035 2.478041 10.050358 5.709915 15 C 5.706748 6.850632 3.165549 10.352502 6.719645 16 C 4.740999 6.423303 1.301393 8.886039 6.000161 17 C 6.087761 8.068863 2.308038 7.753330 7.405039 18 C 5.291369 7.393415 1.381205 6.860458 6.598302 19 C 8.286327 10.449345 6.488660 1.157800 9.171129 20 C 5.678522 7.904930 2.466498 5.386241 6.910490 21 C 6.593781 8.840133 3.731547 4.830830 7.790144 22 C 7.315483 9.569801 4.876910 3.508051 8.409553 23 C 7.228490 9.448520 5.082839 2.596128 8.228969 24 C 6.402860 8.577970 4.250875 3.509153 7.398155 25 C 5.572149 7.763693 2.869470 4.832729 6.694372 26 C 3.974817 4.258989 4.436160 11.377564 4.571714 27 C 4.318659 4.307258 5.220206 11.593855 4.644908 28 C 5.384501 4.840116 6.568732 12.923441 5.462065 29 C 6.077328 5.305189 7.225926 13.985082 6.143866 30 C 5.838457 5.262120 6.684974 13.814202 6.087979 31 C 4.854518 4.757417 5.348727 12.572524 5.350202 32 H 2.099379 2.151779 6.388353 9.748068 1.080648 33 H 3.230186 2.150226 6.131343 12.295996 3.149486 34 H 3.196839 4.953833 1.989091 8.185373 4.315626 35 H 5.108312 6.105188 3.321276 10.944458 6.143884 36 H 6.963836 8.968243 3.350659 7.705481 8.270219 37 H 6.962659 9.159937 4.068351 5.637023 8.184477 38 H 8.148828 10.386779 5.836388 3.486447 9.215154 39 H 6.656482 8.724191 4.893681 3.488567 7.530010 40 H 5.151275 7.234342 2.520571 5.648858 6.243705 41 H 4.115270 4.381562 4.989535 10.819200 4.448725 42 H 7.014231 6.012424 8.301159 14.995902 6.952525 43 H 6.635138 5.943218 7.431673 14.705190 6.862576 44 H 3.262828 3.973291 4.035732 10.906555 4.128596 45 H 2.517036 4.195414 2.730792 9.136783 3.752597 46 H 5.578994 6.864215 2.969670 9.615383 6.578048 47 H 6.621083 7.852115 3.465567 10.532038 7.696642 48 H 6.030042 6.830244 4.170472 11.310916 6.892791 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337443 1.550170 0.000000 14 C 4.755681 2.547985 1.560059 0.000000 15 C 5.825993 3.914212 2.550751 1.534577 0.000000 16 C 5.433956 2.956612 2.519085 1.506594 2.483368 17 C 7.215277 4.762298 4.811550 3.914158 4.678276 18 C 6.676614 4.354649 4.269938 3.670101 4.345209 19 C 10.405449 8.932854 8.939942 8.923899 9.256570 20 C 7.401340 5.332691 5.288848 4.937122 5.476657 21 C 8.389603 6.364613 6.525125 6.143610 6.766525 22 C 9.275355 7.444731 7.595375 7.343220 7.880843 23 C 9.276357 7.635781 7.630912 7.538007 7.919856 24 C 8.393837 6.804075 6.610693 6.600948 6.860511 25 C 7.410490 5.606941 5.353539 5.237963 5.549786 26 C 3.204841 2.506216 1.524008 2.531158 3.007444 27 C 3.585768 3.567372 2.536667 3.624138 3.676921 28 C 4.216056 4.697442 3.806866 4.769542 4.686277 29 C 4.522013 5.053057 4.347782 5.121566 5.140122 30 C 4.220714 4.367316 3.843091 4.414622 4.682509 31 C 3.565565 3.090520 2.553927 3.112109 3.645292 32 H 3.131690 4.459108 5.181268 6.615913 7.564971 33 H 1.081526 2.858232 3.533781 4.812068 5.838684 34 H 4.330534 2.639191 1.931183 2.516925 3.080899 35 H 4.882067 2.764149 2.165461 1.093078 2.160176 36 H 8.138575 5.719222 5.869586 4.950120 5.679300 37 H 8.625084 6.510626 6.807006 6.303883 7.043733 38 H 10.114057 8.304117 8.555278 8.274772 8.862239 39 H 8.648538 7.269324 6.960560 7.081605 7.203327 40 H 6.857341 5.126909 4.641869 4.613470 4.772136 41 H 3.893002 3.818179 2.738816 3.875532 3.820463 42 H 5.345602 6.097970 5.430693 6.173531 6.109567 43 H 4.877150 5.043945 4.688095 5.085038 5.399729 44 H 2.739820 1.091309 2.188557 2.812833 4.236300 45 H 3.312785 1.091497 2.178737 2.764238 4.187531 46 H 5.995602 4.196730 2.768767 2.164384 1.091919 47 H 6.786046 4.711301 3.502285 2.170087 1.092080 48 H 5.787707 4.240021 2.811285 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737537 6.609166 5.702665 0.000000 20 C 3.595658 2.535438 1.474314 4.228442 0.000000 21 C 4.715910 3.024814 2.502026 3.721408 1.400894 22 C 5.973024 4.402656 3.774264 2.455102 2.421012 23 C 6.315638 5.195997 4.264348 1.438328 2.790115 24 C 5.539660 4.938898 3.764967 2.455422 2.420930 25 C 4.155420 3.758408 2.487089 3.722705 1.400266 26 C 3.861098 6.236583 5.760361 10.324576 6.780053 27 C 4.887741 7.254508 6.588923 10.604562 7.422726 28 C 6.137822 8.539376 7.938887 11.952557 8.804178 29 C 6.574856 8.973962 8.562233 12.974716 9.576880 30 C 5.853881 8.177505 7.947016 12.754508 9.093681 31 C 4.505687 6.812048 6.585291 11.493596 7.752663 32 H 6.794375 8.027873 7.129913 8.996320 7.234653 33 H 5.689548 7.596753 7.198248 11.304563 8.074360 34 H 2.498507 4.254634 3.238589 7.131596 3.837371 35 H 2.120639 4.258132 4.328281 9.804369 5.703437 36 H 3.489110 1.079825 2.209508 6.601063 2.936014 37 H 4.817920 2.735726 2.724554 4.588808 2.160536 38 H 6.862124 5.069345 4.649797 2.672808 3.405717 39 H 6.185188 5.879165 4.636420 2.673509 3.405666 40 H 3.775447 4.026360 2.685159 4.598348 2.150296 41 H 4.926455 7.183794 6.342020 9.873578 6.990612 42 H 7.640133 10.040749 9.640468 14.000243 10.650480 43 H 6.487058 8.716797 8.629861 13.627469 9.850507 44 H 3.345137 5.071573 4.942267 9.817349 6.063225 45 H 2.569437 3.921454 3.503308 8.052663 4.427177 46 H 2.756640 4.792202 4.175587 8.556149 5.070444 47 H 2.695588 4.495189 4.396656 9.427685 5.582074 48 H 3.437607 5.711950 5.400000 10.231253 6.522196 21 22 23 24 25 21 C 0.000000 22 C 1.385887 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791004 2.428474 1.398923 0.000000 25 C 2.416862 2.791649 2.407601 1.387000 0.000000 26 C 8.039706 9.088895 9.052703 7.960424 6.744938 27 C 8.742987 9.662097 9.429778 8.224117 7.130893 28 C 10.124850 11.048127 10.798506 9.574703 8.501710 29 C 10.856426 11.878742 11.758047 10.592728 9.439686 30 C 10.305054 11.424555 11.465014 10.395838 9.157444 31 C 8.941651 10.082134 10.177888 9.157413 7.889914 32 H 8.031637 8.485531 8.196274 7.411052 6.895966 33 H 9.086065 10.059228 10.122926 9.227745 8.162407 34 H 5.161041 6.046580 5.877821 4.761837 3.580738 35 H 6.797584 8.069328 8.395012 7.546208 6.170055 36 H 2.925176 4.245386 5.260731 5.278629 4.282402 37 H 1.084723 2.136000 3.387078 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408798 3.875633 39 H 3.875114 3.408974 2.155311 1.084138 2.150646 40 H 3.397181 3.875420 3.392465 2.145665 1.083807 41 H 8.332250 9.136732 8.770670 7.509911 6.517873 42 H 11.935848 12.948636 12.801975 11.617370 10.484446 43 H 11.011491 12.183025 12.309355 11.289478 10.019119 44 H 7.008749 8.169545 8.490024 7.733563 6.498919 45 H 5.361598 6.453550 6.740585 6.028565 4.845784 46 H 6.427419 7.413049 7.282429 6.126852 4.895368 47 H 6.781926 7.935303 8.076672 7.110716 5.798496 48 H 7.826850 8.927771 8.917592 7.806791 6.524814 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540783 5.471698 6.257600 7.030392 7.084617 33 H 3.038467 3.522486 3.890496 3.874881 3.430502 34 H 3.200153 3.616441 5.002471 5.883955 5.639436 35 H 2.741854 4.021310 4.968900 5.020348 4.064577 36 H 7.287544 8.328404 9.606745 10.007808 9.164818 37 H 8.326351 9.168272 10.531933 11.147226 10.472183 38 H 10.062385 10.680533 12.066684 12.865784 12.364976 39 H 8.198353 8.280080 9.582898 10.695500 10.638731 40 H 5.936214 6.206486 7.557918 8.548005 8.358871 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166665 1.083613 44 H 2.743351 3.986066 4.912556 4.963855 4.030663 45 H 3.457080 4.471206 5.688124 6.112647 5.416160 46 H 3.348596 3.696519 4.803840 5.520231 5.293098 47 H 4.008414 4.732346 5.658978 5.992659 5.437896 48 H 2.668312 3.178566 3.940603 4.284064 3.914601 31 32 33 34 35 31 C 0.000000 32 H 6.387135 0.000000 33 H 2.975619 4.164453 0.000000 34 H 4.435080 4.943889 4.908513 0.000000 35 H 2.795159 7.125469 4.727492 3.521260 0.000000 36 H 7.803596 8.848365 8.522566 5.294936 5.201030 37 H 9.090501 8.495965 9.251925 5.689626 6.804115 38 H 11.009106 9.252720 10.899760 7.070266 8.938498 39 H 9.472637 7.447741 9.512641 5.041684 8.089518 40 H 7.147418 6.504683 7.574806 2.790621 5.628677 41 H 3.371744 5.127978 4.106695 3.184374 4.515702 42 H 3.388299 7.790209 4.636806 6.936790 6.027326 43 H 2.134360 7.879020 3.949442 6.557288 4.532517 44 H 2.796464 5.164341 2.700438 3.627728 2.583764 45 H 4.097980 4.600114 3.801258 2.521771 3.093837 46 H 4.290356 7.312737 6.170746 2.632706 3.062786 47 H 4.443583 8.541663 6.760769 3.904560 2.515627 48 H 3.114258 7.776428 5.645509 3.731965 2.484139 36 37 38 39 40 36 H 0.000000 37 H 2.306156 0.000000 38 H 4.709961 2.464868 0.000000 39 H 6.292963 4.959580 4.301173 0.000000 40 H 4.751914 4.297531 4.959421 2.479879 0.000000 41 H 8.260559 8.870308 10.178177 7.461097 5.545935 42 H 11.070021 12.230327 13.939959 11.681287 9.573486 43 H 9.652072 11.092750 13.090113 11.586756 9.265000 44 H 5.958069 7.007059 8.971839 8.262534 6.071520 45 H 4.827693 5.469984 7.274764 6.601192 4.537685 46 H 5.805244 6.863065 8.440585 6.354969 4.010083 47 H 5.388754 6.970690 8.869162 7.527313 5.132186 48 H 6.710783 8.106390 9.919717 8.072606 5.681682 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479962 5.961025 4.502685 0.000000 45 H 4.552125 7.167959 6.064806 1.778414 0.000000 46 H 3.525002 6.483667 6.129868 4.755639 4.375154 47 H 4.897462 6.913624 6.022622 4.918739 4.847405 48 H 3.518079 5.187042 4.626098 4.443803 4.750874 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361361 0.0722608 0.0650453 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9209383015 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000038 0.000004 0.000000 Rot= 1.000000 -0.000000 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1486. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 3587 3342. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 758. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2254 854. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000050 -0.000003201 -0.000001501 2 9 -0.000001070 -0.000001456 -0.000000364 3 9 0.000001330 0.000003428 0.000001138 4 8 0.000000565 0.000001131 0.000000095 5 7 -0.000002221 0.000001035 0.000001096 6 7 -0.000002346 0.000001383 0.000001460 7 7 -0.000003614 0.000002782 0.000002446 8 7 0.000000709 -0.000000952 -0.000000403 9 7 0.000001159 0.000001167 0.000000194 10 6 -0.000002897 0.000002408 0.000001813 11 6 -0.000002620 0.000001195 0.000001247 12 6 -0.000001625 -0.000000207 0.000000454 13 6 0.000000067 -0.000000147 0.000000055 14 6 0.000000676 -0.000001205 -0.000000760 15 6 0.000002119 -0.000000956 -0.000001128 16 6 0.000000276 -0.000001883 -0.000001021 17 6 0.000000129 -0.000003322 -0.000001586 18 6 0.000000442 -0.000001669 -0.000000805 19 6 0.000001229 0.000000713 -0.000000034 20 6 0.000000587 -0.000001097 -0.000000653 21 6 0.000000070 -0.000001727 -0.000000882 22 6 0.000000218 -0.000001128 -0.000000618 23 6 0.000000846 0.000000094 -0.000000213 24 6 0.000001416 0.000000702 -0.000000192 25 6 0.000001252 0.000000089 -0.000000322 26 6 0.000000088 0.000000607 0.000000260 27 6 0.000000753 0.000001758 0.000000546 28 6 0.000000775 0.000002250 0.000000751 29 6 0.000000244 0.000001469 0.000000603 30 6 -0.000000325 0.000000226 0.000000224 31 6 -0.000000437 -0.000000067 -0.000000041 32 1 -0.000003186 0.000003301 0.000002498 33 1 -0.000002834 0.000000955 0.000001395 34 1 0.000000580 0.000000598 0.000000208 35 1 0.000000171 -0.000001905 -0.000000906 36 1 -0.000000069 -0.000003879 -0.000001726 37 1 -0.000000481 -0.000002694 -0.000001074 38 1 -0.000000175 -0.000001638 -0.000000669 39 1 0.000001957 0.000001656 0.000000146 40 1 0.000001667 0.000000578 -0.000000266 41 1 0.000001086 0.000002373 0.000000756 42 1 0.000000346 0.000001868 0.000000746 43 1 -0.000000745 -0.000000405 0.000000067 44 1 -0.000002088 -0.000001032 0.000000219 45 1 -0.000001678 -0.000000638 0.000000280 46 1 0.000002640 -0.000000155 -0.000000888 47 1 0.000002659 -0.000001796 -0.000001639 48 1 0.000002307 -0.000000606 -0.000001008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003879 RMS 0.000001446 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 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= 2.27D-11 DEPred=-1.85D-11 R=-1.23D+00 Trust test=-1.23D+00 RLast= 9.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04586 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-1.00445308D-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= 2.21330458D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002705 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 -0.00000 0.00000 0.00000 0.00000 3.27811 R2 3.24509 -0.00000 0.00000 0.00000 0.00000 3.24509 R3 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R4 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 -0.00000 0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 0.00000 0.00000 0.00000 0.00000 1.84069 R7 2.54744 -0.00000 0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 -0.00000 0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 -0.00000 0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R11 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R12 2.49454 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 0.00000 0.00000 0.00000 0.00000 2.45928 R14 2.61010 -0.00000 0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 -0.00000 0.00000 -0.00000 -0.00000 2.18792 R16 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R17 2.04379 -0.00000 0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 0.00000 0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 -0.00000 0.00000 0.00000 0.00000 2.06227 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.94809 0.00000 0.00000 0.00000 0.00000 2.94809 R22 2.87996 0.00000 0.00000 0.00000 0.00000 2.87996 R23 2.89993 0.00000 0.00000 0.00000 0.00000 2.89993 R24 2.84705 0.00000 0.00000 0.00000 0.00000 2.84705 R25 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 R26 2.06343 0.00000 0.00000 0.00000 0.00000 2.06343 R27 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58320 -0.00000 0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 -0.00000 0.00000 0.00000 0.00000 2.04057 R31 2.78605 -0.00000 0.00000 -0.00000 -0.00000 2.78605 R32 2.71805 0.00000 0.00000 0.00000 0.00000 2.71805 R33 2.64731 -0.00000 0.00000 -0.00000 -0.00000 2.64731 R34 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R35 2.61895 -0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R37 2.64540 0.00000 0.00000 -0.00000 -0.00000 2.64540 R38 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R39 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R40 2.62105 -0.00000 0.00000 -0.00000 -0.00000 2.62105 R41 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63477 0.00000 0.00000 0.00000 0.00000 2.63477 R44 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R45 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R46 2.04525 0.00000 0.00000 0.00000 0.00000 2.04525 R47 2.61831 -0.00000 0.00000 -0.00000 -0.00000 2.61831 R48 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61669 -0.00000 0.00000 -0.00000 -0.00000 2.61669 R51 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 A1 1.56221 -0.00000 0.00000 -0.00000 -0.00000 1.56220 A2 1.87019 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 0.000142 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.463117D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963065 7.943621 6.660930 2 9 0 -2.017621 10.800389 2.891140 3 9 0 2.343916 9.541021 -0.062681 4 8 0 1.107465 8.410662 4.434438 5 7 0 1.136162 11.165367 5.059628 6 7 0 2.178868 10.894574 5.869977 7 7 0 2.712425 12.542373 4.419266 8 7 0 -0.481843 7.355703 6.489847 9 7 0 3.710805 4.230058 12.044758 10 6 0 3.096945 11.744505 5.450720 11 6 0 1.473353 12.143682 4.199507 12 6 0 -0.086386 10.390972 5.135930 13 6 0 -0.045355 9.171865 4.179310 14 6 0 -1.329329 8.305121 4.363567 15 6 0 -1.300555 7.076329 3.444780 16 6 0 -1.461622 7.858341 5.796296 17 6 0 -2.194856 7.254238 8.033327 18 6 0 -0.875565 7.013295 7.768700 19 6 0 2.937368 4.703007 11.324609 20 6 0 0.107868 6.426483 8.697200 21 6 0 -0.142410 6.376768 10.074659 22 6 0 0.779875 5.809652 10.939792 23 6 0 1.975706 5.289858 10.430405 24 6 0 2.242091 5.342156 9.058075 25 6 0 1.310301 5.908348 8.200775 26 6 0 0.057527 9.665802 2.741241 27 6 0 1.171727 9.358323 1.961513 28 6 0 1.260263 9.850197 0.668262 29 6 0 0.278754 10.647980 0.102639 30 6 0 -0.837665 10.960986 0.871645 31 6 0 -0.925916 10.468061 2.162620 32 1 0 4.074897 11.795152 5.907717 33 1 0 0.791958 12.527167 3.452287 34 1 0 0.984172 7.984358 5.301526 35 1 0 -2.195670 8.924089 4.116277 36 1 0 -2.751512 7.048822 8.935524 37 1 0 -1.056109 6.799181 10.478819 38 1 0 0.585220 5.774236 12.005615 39 1 0 3.171167 4.938494 8.671774 40 1 0 1.505887 5.946639 7.135450 41 1 0 1.964082 8.743455 2.368305 42 1 0 0.391090 11.011753 -0.911541 43 1 0 -1.638640 11.581020 0.486661 44 1 0 -0.933304 11.037682 4.900455 45 1 0 -0.173293 10.049977 6.169146 46 1 0 -0.411233 6.478191 3.653648 47 1 0 -2.187169 6.460184 3.608850 48 1 0 -1.280134 7.382873 2.396570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823516 0.000000 3 F 8.713362 5.416095 0.000000 4 O 4.663111 4.225959 4.799022 0.000000 5 N 5.454125 3.844723 5.507742 2.824905 0.000000 6 N 5.981070 5.147121 6.087346 3.062433 1.348047 7 N 7.640992 5.267164 5.406641 4.432513 2.188793 8 N 2.555656 5.212981 7.462985 2.804200 4.379156 9 N 9.344340 12.640128 13.291531 9.064866 10.174445 10 C 7.255001 5.796688 5.984980 4.013150 2.081591 11 C 6.586419 3.962721 5.069317 3.758259 1.345587 12 C 4.073135 2.989377 5.801237 2.416402 1.449184 13 C 4.022443 2.863792 4.882559 1.404818 2.478909 14 C 2.842121 2.977944 5.883184 2.440107 3.839812 15 C 3.722870 3.832666 5.626647 2.925479 5.026486 16 C 1.734703 4.171896 7.186178 2.959716 4.269377 17 C 1.717227 6.248895 9.559037 5.019426 5.935950 18 C 2.539747 6.279886 8.836571 4.123389 5.350310 19 C 8.189419 11.526204 12.386643 8.035527 9.179130 20 C 3.984813 7.573578 9.562205 4.807005 6.061876 21 C 4.697305 8.642210 10.906878 6.124623 7.050955 22 C 6.072239 9.874930 11.722788 7.013715 7.961593 23 C 6.755950 10.156433 11.327525 6.815048 8.004479 24 C 6.293454 9.271922 10.041366 5.664020 7.149856 25 C 4.977461 7.949803 9.085669 4.526369 6.126449 26 C 5.239641 2.369810 3.620101 2.354710 2.964299 27 C 6.417352 3.621561 2.346225 2.649066 3.586779 28 C 7.575196 4.072908 1.343195 4.034810 4.585757 29 C 7.799624 3.615565 2.348954 4.945386 5.057131 30 C 6.865686 2.344451 3.607177 4.793869 4.634325 31 C 5.545950 1.353885 4.062410 3.678136 3.623680 32 H 8.058196 6.870812 6.612341 4.736135 3.122826 33 H 6.738285 3.345203 4.866276 4.243793 2.134601 34 H 4.174964 4.769775 5.748636 0.974052 3.193812 35 H 2.832926 2.247925 6.200979 3.357906 4.124844 36 H 2.453406 7.151743 10.636830 6.083263 6.861671 37 H 4.418427 8.631746 11.410569 6.619098 7.296387 38 H 6.772165 10.728964 12.764226 8.034065 8.809913 39 H 7.120610 9.731447 9.907487 5.854044 7.480828 40 H 4.917788 7.347664 8.089188 3.677718 5.628575 41 H 6.583550 4.512016 2.586519 2.261294 3.714071 42 H 8.832106 4.506323 2.587884 5.988185 6.019434 43 H 7.287412 2.556273 4.508229 5.759966 5.365102 44 H 4.097855 2.295516 6.132935 3.359039 2.079503 45 H 3.530073 3.835361 6.740256 2.708672 2.046900 46 H 4.207502 4.673682 5.548233 2.578860 5.132332 47 H 3.481062 4.402412 6.595637 3.916704 5.940373 48 H 4.618599 3.530992 4.882546 3.303011 5.218967 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470707 6.433677 0.000000 9 N 9.213605 11.324287 7.629219 0.000000 10 C 1.319479 1.359539 5.757524 10.016240 0.000000 11 C 2.201929 1.320056 5.656252 11.365720 2.088283 12 C 2.433888 3.602149 3.346988 10.005369 3.473433 13 C 3.282263 4.361566 2.971118 10.019754 4.255468 14 C 4.613240 5.856038 2.478042 10.050362 5.709918 15 C 5.706747 6.850640 3.165560 10.352517 6.719648 16 C 4.741023 6.423319 1.301393 8.886040 6.000185 17 C 6.087823 8.068904 2.308038 7.753326 7.405100 18 C 5.291411 7.393448 1.381204 6.860457 6.598349 19 C 8.286364 10.449403 6.488661 1.157800 9.171190 20 C 5.678562 7.904969 2.466499 5.386240 6.910540 21 C 6.593804 8.840149 3.731542 4.830830 7.790175 22 C 7.315507 9.569824 4.876907 3.508050 8.409590 23 C 7.228528 9.448572 5.082840 2.596128 8.229027 24 C 6.402914 8.578046 4.250880 3.509154 7.398233 25 C 5.572206 7.763765 2.869476 4.832730 6.694447 26 C 3.974790 4.258980 4.436160 11.377573 4.571689 27 C 4.318621 4.307258 5.220209 11.593871 4.644878 28 C 5.384459 4.840106 6.568735 12.923458 5.462024 29 C 6.077288 5.305163 7.225927 13.985096 6.143821 30 C 5.838425 5.262086 6.684973 13.814211 6.087938 31 C 4.854492 4.757389 5.348725 12.572530 5.350170 32 H 2.099379 2.151779 6.388384 9.748153 1.080648 33 H 3.230186 2.150226 6.131344 12.296026 3.149486 34 H 3.196841 4.953861 1.989099 8.185382 4.315642 35 H 5.108312 6.105176 3.321275 10.944458 6.143879 36 H 6.963909 8.968294 3.350659 7.705473 8.270293 37 H 6.962668 9.159928 4.068341 5.637023 8.184489 38 H 8.148842 10.386788 5.836383 3.486445 9.215179 39 H 6.656546 8.724290 4.893689 3.488569 7.530104 40 H 5.151348 7.234438 2.520582 5.648860 6.243799 41 H 4.115234 4.381579 4.989540 10.819220 4.448703 42 H 7.014190 6.012395 8.301159 14.995918 6.952477 43 H 6.635108 5.943176 7.431670 14.705196 6.862534 44 H 3.262831 3.973283 4.035710 10.906538 4.128595 45 H 2.517043 4.195413 2.730780 9.136765 3.752601 46 H 5.578994 6.864235 2.969686 9.615405 6.578058 47 H 6.621087 7.852122 3.465579 10.532051 7.696648 48 H 6.030032 6.830246 4.170482 11.310934 6.892784 11 12 13 14 15 11 C 0.000000 12 C 2.526196 0.000000 13 C 3.337451 1.550170 0.000000 14 C 4.755680 2.547985 1.560059 0.000000 15 C 5.825998 3.914212 2.550752 1.534577 0.000000 16 C 5.433963 2.956615 2.519087 1.506595 2.483368 17 C 7.215303 4.762316 4.811558 3.914158 4.678268 18 C 6.676633 4.354650 4.269940 3.670102 4.345213 19 C 10.405482 8.932848 8.939945 8.923902 9.256584 20 C 7.401362 5.332686 5.288849 4.937124 5.476666 21 C 8.389601 6.364591 6.525115 6.143606 6.766534 22 C 9.275359 7.444710 7.595367 7.343218 7.880855 23 C 9.276386 7.635774 7.630914 7.538010 7.919869 24 C 8.393890 6.804084 6.610705 6.600955 6.860523 25 C 7.410542 5.606953 5.353553 5.237970 5.549796 26 C 3.204839 2.506216 1.524008 2.531158 3.007445 27 C 3.585780 3.567371 2.536667 3.624138 3.676922 28 C 4.216062 4.697442 3.806866 4.769541 4.686276 29 C 4.522004 5.053059 4.347782 5.121565 5.140119 30 C 4.220692 4.367318 3.843092 4.414620 4.682505 31 C 3.565545 3.090522 2.553928 3.112108 3.645289 32 H 3.131690 4.459108 5.181264 6.615918 7.564974 33 H 1.081526 2.858229 3.533795 4.812065 5.838690 34 H 4.330557 2.639186 1.931183 2.516931 3.080909 35 H 4.882052 2.764148 2.165461 1.093078 2.160175 36 H 8.138608 5.719246 5.869597 4.950120 5.679288 37 H 8.625058 6.510590 6.806987 6.303873 7.043740 38 H 10.114047 8.304088 8.555265 8.274768 8.862251 39 H 8.648611 7.269343 6.960580 7.081616 7.203340 40 H 6.857417 5.126939 4.641896 4.613483 4.772144 41 H 3.893027 3.818177 2.738815 3.875533 3.820466 42 H 5.345593 6.097972 5.430694 6.173529 6.109563 43 H 4.877121 5.043948 4.688096 5.085036 5.399723 44 H 2.739811 1.091309 2.188556 2.812824 4.236294 45 H 3.312782 1.091497 2.178737 2.764247 4.187538 46 H 5.995617 4.196730 2.768767 2.164384 1.091919 47 H 6.786048 4.711301 3.502286 2.170087 1.092080 48 H 5.787708 4.240021 2.811286 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737537 6.609163 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715906 3.024818 2.502026 3.721408 1.400894 22 C 5.973021 4.402657 3.774264 2.455102 2.421011 23 C 6.315638 5.195994 4.264347 1.438328 2.790114 24 C 5.539663 4.938892 3.764966 2.455422 2.420930 25 C 4.155424 3.758401 2.487088 3.722705 1.400266 26 C 3.861099 6.236589 5.760364 10.324583 6.780056 27 C 4.887743 7.254514 6.588929 10.604575 7.422733 28 C 6.137824 8.539381 7.938891 11.952572 8.804185 29 C 6.574856 8.973965 8.562236 12.974727 9.576885 30 C 5.853881 8.177508 7.947016 12.754514 9.093682 31 C 4.505687 6.812053 6.585292 11.493600 7.752663 32 H 6.794404 8.027946 7.129971 8.996400 7.234717 33 H 5.689546 7.596761 7.198253 11.304589 8.074369 34 H 2.498517 4.254648 3.238601 7.131603 3.837380 35 H 2.120639 4.258131 4.328279 9.804369 5.703435 36 H 3.489110 1.079825 2.209506 6.601055 2.936011 37 H 4.817912 2.735736 2.724553 4.588809 2.160536 38 H 6.862120 5.069349 4.649797 2.672808 3.405716 39 H 6.185193 5.879157 4.636419 2.673509 3.405666 40 H 3.775453 4.026350 2.685158 4.598349 2.150295 41 H 4.926458 7.183801 6.342027 9.873595 6.990622 42 H 7.640133 10.040752 9.640470 14.000256 10.650484 43 H 6.487056 8.716799 8.629860 13.627473 9.850507 44 H 3.345125 5.071573 4.942252 9.817330 6.063206 45 H 2.569450 3.921485 3.503312 8.052645 4.427167 46 H 2.756641 4.792196 4.175595 8.556170 5.070459 47 H 2.695586 4.495173 4.396657 9.427698 5.582082 48 H 3.437607 5.711943 5.400004 10.231269 6.522205 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428474 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039698 9.088890 9.052708 7.960441 6.744955 27 C 8.742984 9.662097 9.429789 8.224139 7.130913 28 C 10.124846 11.048127 10.798518 9.574726 8.501731 29 C 10.856419 11.878739 11.758056 10.592747 9.439704 30 C 10.305043 11.424547 11.465018 10.395854 9.157459 31 C 8.941640 10.082125 10.177891 9.157426 7.889928 32 H 8.031685 8.485585 8.196350 7.411146 6.896055 33 H 9.086048 10.059219 10.122946 9.227791 8.162450 34 H 5.161040 6.046580 5.877829 4.761854 3.580758 35 H 6.797576 8.069321 8.395011 7.546212 6.170060 36 H 2.925184 4.245389 5.260724 5.278617 4.282390 37 H 1.084724 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875633 39 H 3.875114 3.408974 2.155312 1.084138 2.150646 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332251 9.136735 8.770685 7.509936 6.517896 42 H 11.935841 12.948633 12.801985 11.617391 10.484464 43 H 11.011478 12.183015 12.309356 11.289492 10.019133 44 H 7.008711 8.169509 8.490004 7.733560 6.498919 45 H 5.361571 6.453522 6.740567 6.028562 4.845787 46 H 6.427436 7.413068 7.282448 6.126869 4.895382 47 H 6.781939 7.935318 8.076683 7.110723 5.798500 48 H 7.826858 8.927783 8.917606 7.806807 6.524827 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540754 5.471659 6.257547 7.030336 7.084569 33 H 3.038484 3.522527 3.890536 3.874901 3.430497 34 H 3.200153 3.616440 5.002471 5.883955 5.639437 35 H 2.741853 4.021309 4.968899 5.020345 4.064575 36 H 7.287553 8.328411 9.606751 10.007813 9.164823 37 H 8.326332 9.168258 10.531918 11.147207 10.472160 38 H 10.062374 10.680527 12.066678 12.865775 12.364962 39 H 8.198378 8.280112 9.582932 10.695530 10.638757 40 H 5.936244 6.206519 7.557951 8.548035 8.358897 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166665 1.083613 44 H 2.743357 3.986073 4.912567 4.963868 4.030675 45 H 3.457080 4.471201 5.688121 6.112648 5.416166 46 H 3.348595 3.696519 4.803838 5.520226 5.293093 47 H 4.008415 4.732347 5.658978 5.992656 5.437892 48 H 2.668313 3.178568 3.940603 4.284061 3.914596 31 32 33 34 35 31 C 0.000000 32 H 6.387100 0.000000 33 H 2.975609 4.164453 0.000000 34 H 4.435081 4.943905 4.908538 0.000000 35 H 2.795157 7.125466 4.727470 3.521264 0.000000 36 H 7.803603 8.848453 8.522578 5.294951 5.201031 37 H 9.090478 8.495994 9.251883 5.689618 6.804099 38 H 11.009091 9.252764 10.899736 7.070263 8.938488 39 H 9.472659 7.447851 9.512709 5.041707 8.089527 40 H 7.147444 6.504786 7.574875 2.790656 5.628688 41 H 3.371744 5.127945 4.106746 3.184373 4.515702 42 H 3.388299 7.790148 4.636827 6.936790 6.027323 43 H 2.134360 7.878971 3.949422 6.557289 4.532514 44 H 2.796473 5.164341 2.700424 3.627721 2.583752 45 H 4.097986 4.600119 3.801251 2.521760 3.093849 46 H 4.290353 7.312746 6.170764 2.632717 3.062786 47 H 4.443581 8.541671 6.760769 3.904570 2.515627 48 H 3.114255 7.776419 5.645517 3.731974 2.484138 36 37 38 39 40 36 H 0.000000 37 H 2.306181 0.000000 38 H 4.709969 2.464869 0.000000 39 H 6.292947 4.959580 4.301173 0.000000 40 H 4.751897 4.297531 4.959421 2.479880 0.000000 41 H 8.260567 8.870298 10.178176 7.461132 5.545971 42 H 11.070025 12.230308 13.939949 11.681319 9.573516 43 H 9.652077 11.092725 13.090095 11.586780 9.265025 44 H 5.958076 7.007005 8.971794 8.262544 6.071538 45 H 4.827731 5.469946 7.274728 6.601198 4.537705 46 H 5.805234 6.863079 8.440606 6.354986 4.010092 47 H 5.388733 6.970703 8.869179 7.527318 5.132183 48 H 6.710772 8.106394 9.919728 8.072623 5.681695 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529593 0.000000 44 H 4.479967 5.961039 4.502698 0.000000 45 H 4.552116 7.167961 6.064814 1.778414 0.000000 46 H 3.525004 6.483661 6.129862 4.755633 4.375157 47 H 4.897465 6.913619 6.022616 4.918730 4.847415 48 H 3.518084 5.187037 4.626091 4.443799 4.750881 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361363 0.0722606 0.0650451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9198267185 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000039 -0.000002 -0.000004 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1106 588. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 2915 2799. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 -0.000000059 -0.000003610 -0.000001590 2 9 -0.000000979 -0.000001360 -0.000000287 3 9 0.000001435 0.000003442 0.000001090 4 8 0.000000466 0.000000900 0.000000502 5 7 -0.000002170 0.000000527 0.000001132 6 7 -0.000002490 0.000001931 0.000001385 7 7 -0.000002616 0.000002051 0.000001643 8 7 0.000000433 -0.000001085 -0.000001059 9 7 0.000001241 0.000001264 0.000000083 10 6 -0.000003070 0.000002787 0.000002465 11 6 -0.000003183 0.000001661 0.000001943 12 6 -0.000001556 -0.000000390 0.000000255 13 6 -0.000000274 0.000000139 -0.000000064 14 6 0.000000603 -0.000001165 -0.000000723 15 6 0.000002206 -0.000000892 -0.000001058 16 6 0.000000995 -0.000001634 -0.000000782 17 6 0.000000043 -0.000002732 -0.000001167 18 6 0.000000484 -0.000001931 -0.000001163 19 6 0.000001180 0.000000552 0.000000219 20 6 0.000000600 -0.000001206 -0.000000740 21 6 0.000000027 -0.000001804 -0.000000730 22 6 0.000000080 -0.000001178 -0.000000519 23 6 0.000000882 0.000000132 -0.000000350 24 6 0.000001505 0.000000750 -0.000000199 25 6 0.000001256 0.000000184 -0.000000421 26 6 0.000000063 0.000000414 0.000000150 27 6 0.000000545 0.000001837 0.000000688 28 6 0.000000718 0.000002195 0.000000830 29 6 0.000000310 0.000001506 0.000000534 30 6 -0.000000403 0.000000257 0.000000206 31 6 -0.000000344 -0.000000453 0.000000175 32 1 -0.000003196 0.000003334 0.000002472 33 1 -0.000002877 0.000001043 0.000001234 34 1 0.000000525 0.000000687 -0.000000007 35 1 0.000000230 -0.000001982 -0.000000951 36 1 -0.000000110 -0.000003754 -0.000001650 37 1 -0.000000498 -0.000002762 -0.000001070 38 1 -0.000000194 -0.000001684 -0.000000682 39 1 0.000002012 0.000001719 0.000000146 40 1 0.000001702 0.000000639 -0.000000212 41 1 0.000001082 0.000002411 0.000000705 42 1 0.000000345 0.000001898 0.000000717 43 1 -0.000000769 -0.000000370 0.000000040 44 1 -0.000002073 -0.000000980 0.000000188 45 1 -0.000001712 -0.000000707 0.000000129 46 1 0.000002618 -0.000000183 -0.000000899 47 1 0.000002671 -0.000001788 -0.000001640 48 1 0.000002314 -0.000000611 -0.000000967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003754 RMS 0.000001451 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 0.000000112 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= -2.64D-11 DEPred=-3.46D-11 R= 7.62D-01 Trust test= 7.62D-01 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04585 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-2.82745013D-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: 0.37909 0.62091 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001777 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 -0.00000 0.00000 -0.00000 3.27811 R2 3.24509 0.00000 -0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 -0.00000 -0.00000 0.00000 -0.00000 2.55847 R4 2.53827 0.00000 0.00000 -0.00000 0.00000 2.53827 R5 2.65472 -0.00000 0.00000 -0.00000 0.00000 2.65472 R6 1.84069 -0.00000 -0.00000 0.00000 -0.00000 1.84069 R7 2.54744 -0.00000 0.00000 -0.00000 0.00000 2.54744 R8 2.54279 0.00000 0.00000 0.00000 0.00000 2.54279 R9 2.73856 0.00000 0.00000 -0.00000 0.00000 2.73856 R10 2.49345 -0.00000 -0.00000 0.00000 -0.00000 2.49345 R11 2.56916 -0.00000 -0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 -0.00000 -0.00000 -0.00000 -0.00000 2.45928 R14 2.61010 0.00000 0.00000 0.00000 0.00000 2.61010 R15 2.18792 -0.00000 0.00000 -0.00000 0.00000 2.18792 R16 2.04213 -0.00000 -0.00000 0.00000 -0.00000 2.04213 R17 2.04379 0.00000 0.00000 0.00000 0.00000 2.04379 R18 2.92940 0.00000 0.00000 0.00000 0.00000 2.92940 R19 2.06227 0.00000 -0.00000 0.00000 -0.00000 2.06227 R20 2.06263 -0.00000 -0.00000 -0.00000 -0.00000 2.06263 R21 2.94809 -0.00000 -0.00000 -0.00000 -0.00000 2.94808 R22 2.87996 -0.00000 -0.00000 0.00000 -0.00000 2.87996 R23 2.89993 -0.00000 -0.00000 0.00000 -0.00000 2.89993 R24 2.84705 -0.00000 -0.00000 0.00000 -0.00000 2.84705 R25 2.06562 -0.00000 -0.00000 -0.00000 -0.00000 2.06562 R26 2.06343 -0.00000 -0.00000 0.00000 0.00000 2.06343 R27 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R28 2.06416 -0.00000 -0.00000 -0.00000 -0.00000 2.06416 R29 2.58320 0.00000 0.00000 0.00000 0.00000 2.58320 R30 2.04057 0.00000 -0.00000 0.00000 0.00000 2.04057 R31 2.78605 0.00000 0.00000 -0.00000 0.00000 2.78605 R32 2.71805 0.00000 -0.00000 0.00000 0.00000 2.71805 R33 2.64731 0.00000 0.00000 -0.00000 0.00000 2.64731 R34 2.64612 0.00000 0.00000 -0.00000 0.00000 2.64612 R35 2.61895 0.00000 -0.00000 0.00000 -0.00000 2.61895 R36 2.04983 -0.00000 -0.00000 -0.00000 -0.00000 2.04983 R37 2.64540 0.00000 0.00000 0.00000 0.00000 2.64540 R38 2.04852 0.00000 -0.00000 0.00000 0.00000 2.04852 R39 2.64358 0.00000 -0.00000 0.00000 -0.00000 2.64358 R40 2.62105 0.00000 0.00000 0.00000 0.00000 2.62105 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63477 -0.00000 -0.00000 -0.00000 -0.00000 2.63477 R44 2.63587 -0.00000 -0.00000 -0.00000 -0.00000 2.63587 R45 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R46 2.04525 -0.00000 -0.00000 -0.00000 -0.00000 2.04525 R47 2.61831 0.00000 0.00000 -0.00000 0.00000 2.61831 R48 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 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-0.00022 0.00000 0.00000 -0.00000 0.00000 -0.00022 D98 -3.13421 -0.00000 -0.00000 0.00000 -0.00000 -3.13421 D99 3.13807 0.00000 0.00000 -0.00000 0.00000 3.13808 D100 0.00408 -0.00000 0.00000 0.00000 0.00000 0.00408 D101 -3.11013 0.00000 0.00000 -0.00000 0.00000 -3.11013 D102 0.02546 0.00000 0.00000 -0.00000 0.00000 0.02546 D103 0.00023 0.00000 0.00000 -0.00000 0.00000 0.00023 D104 3.13583 -0.00000 -0.00000 -0.00000 -0.00000 3.13583 D105 -0.02050 0.00000 -0.00000 0.00000 -0.00000 -0.02050 D106 3.10838 -0.00000 -0.00000 0.00000 -0.00000 3.10838 D107 -3.13041 0.00000 0.00000 0.00000 0.00000 -3.13041 D108 -0.00154 0.00000 -0.00000 0.00000 -0.00000 -0.00154 D109 3.14065 -0.00000 -0.00000 0.00000 -0.00000 3.14065 D110 0.00121 -0.00000 0.00000 -0.00000 -0.00000 0.00121 D111 0.00507 -0.00000 0.00000 -0.00000 -0.00000 0.00507 D112 -3.13437 0.00000 0.00000 -0.00000 0.00000 -3.13437 D113 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D114 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D115 -0.00135 0.00000 -0.00000 0.00000 -0.00000 -0.00135 D116 3.13938 -0.00000 -0.00000 0.00000 -0.00000 3.13938 D117 0.00006 0.00000 0.00000 -0.00000 0.00000 0.00006 D118 3.14050 -0.00000 -0.00000 -0.00000 -0.00000 3.14050 D119 -3.14066 0.00000 0.00000 -0.00000 0.00000 -3.14066 D120 -0.00021 -0.00000 -0.00000 0.00000 -0.00000 -0.00021 D121 3.13044 -0.00000 -0.00000 -0.00000 -0.00000 3.13044 D122 0.00140 -0.00000 0.00000 -0.00000 0.00000 0.00140 D123 -0.01003 -0.00000 -0.00000 -0.00000 -0.00000 -0.01003 D124 -3.13907 0.00000 0.00000 -0.00000 0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.099625D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963062 7.943643 6.660939 2 9 0 -2.017627 10.800386 2.891131 3 9 0 2.343917 9.541014 -0.062680 4 8 0 1.107460 8.410669 4.434443 5 7 0 1.136158 11.165369 5.059632 6 7 0 2.178848 10.894581 5.870003 7 7 0 2.712443 12.542352 4.419275 8 7 0 -0.481845 7.355705 6.489846 9 7 0 3.710813 4.230049 12.044742 10 6 0 3.096939 11.744498 5.450749 11 6 0 1.473370 12.143669 4.199503 12 6 0 -0.086395 10.390980 5.135924 13 6 0 -0.045360 9.171870 4.179309 14 6 0 -1.329333 8.305123 4.363568 15 6 0 -1.300555 7.076328 3.444785 16 6 0 -1.461623 7.858349 5.796299 17 6 0 -2.194850 7.254262 8.033336 18 6 0 -0.875564 7.013304 7.768702 19 6 0 2.937374 4.703000 11.324597 20 6 0 0.107870 6.426487 8.697199 21 6 0 -0.142414 6.376748 10.074656 22 6 0 0.779871 5.809629 10.939786 23 6 0 1.975711 5.289855 10.430397 24 6 0 2.242102 5.342176 9.058069 25 6 0 1.310311 5.908371 8.200773 26 6 0 0.057523 9.665800 2.741238 27 6 0 1.171724 9.358320 1.961513 28 6 0 1.260262 9.850190 0.668260 29 6 0 0.278753 10.647970 0.102633 30 6 0 -0.837668 10.960976 0.871636 31 6 0 -0.925920 10.468055 2.162613 32 1 0 4.074884 11.795144 5.907760 33 1 0 0.791991 12.527148 3.452265 34 1 0 0.984164 7.984364 5.301529 35 1 0 -2.195675 8.924089 4.116276 36 1 0 -2.751504 7.048857 8.935538 37 1 0 -1.056121 6.799145 10.478818 38 1 0 0.585210 5.774194 12.005607 39 1 0 3.171185 4.938530 8.671767 40 1 0 1.505903 5.946680 7.135450 41 1 0 1.964080 8.743455 2.368308 42 1 0 0.391090 11.011740 -0.911547 43 1 0 -1.638643 11.581009 0.486649 44 1 0 -0.933308 11.037694 4.900439 45 1 0 -0.173313 10.049989 6.169140 46 1 0 -0.411232 6.478193 3.653656 47 1 0 -2.187168 6.460182 3.608857 48 1 0 -1.280134 7.382869 2.396575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823514 0.000000 3 F 8.713362 5.416095 0.000000 4 O 4.663105 4.225958 4.799023 0.000000 5 N 5.454109 3.844733 5.507748 2.824899 0.000000 6 N 5.981041 5.147131 6.087374 3.062437 1.348047 7 N 7.640978 5.267184 5.406641 4.432494 2.188793 8 N 2.555656 5.212984 7.462982 2.804198 4.379154 9 N 9.344342 12.640133 13.291517 9.064861 10.174442 10 C 7.254975 5.796704 5.985005 4.013143 2.081592 11 C 6.586412 3.962740 5.069307 3.758241 1.345588 12 C 4.073124 2.989376 5.801237 2.416401 1.449184 13 C 4.022438 2.863791 4.882559 1.404818 2.478910 14 C 2.842122 2.977945 5.883184 2.440107 3.839812 15 C 3.722877 3.832666 5.626648 2.925479 5.026485 16 C 1.734703 4.171897 7.186177 2.959713 4.269371 17 C 1.717227 6.248895 9.559034 5.019419 5.935932 18 C 2.539747 6.279889 8.836567 4.123384 5.350301 19 C 8.189421 11.526209 12.386632 8.035523 9.179127 20 C 3.984813 7.573582 9.562199 4.807000 6.061870 21 C 4.697305 8.642224 10.906879 6.124625 7.050965 22 C 6.072239 9.874943 11.722787 7.013716 7.961601 23 C 6.755951 10.156438 11.327515 6.815043 8.004476 24 C 6.293456 9.271918 10.041348 5.664008 7.149838 25 C 4.977462 7.949797 9.085653 4.526355 6.126428 26 C 5.239639 2.369810 3.620100 2.354711 2.964306 27 C 6.417350 3.621561 2.346225 2.649067 3.586786 28 C 7.575195 4.072907 1.343195 4.034811 4.585765 29 C 7.799624 3.615565 2.348954 4.945386 5.057142 30 C 6.865685 2.344451 3.607177 4.793869 4.634337 31 C 5.545949 1.353885 4.062410 3.678136 3.623691 32 H 8.058165 6.870828 6.612375 4.736131 3.122827 33 H 6.738288 3.345225 4.866242 4.243770 2.134601 34 H 4.174955 4.769774 5.748637 0.974052 3.193807 35 H 2.832926 2.247926 6.200981 3.357905 4.124847 36 H 2.453405 7.151741 10.636827 6.083255 6.861649 37 H 4.418427 8.631768 11.410578 6.619106 7.296408 38 H 6.772165 10.728981 12.764229 8.034070 8.809930 39 H 7.120612 9.731438 9.907462 5.854027 7.480800 40 H 4.917791 7.347650 8.089164 3.677695 5.628538 41 H 6.583548 4.512016 2.586519 2.261295 3.714073 42 H 8.832107 4.506323 2.587884 5.988185 6.019445 43 H 7.287412 2.556273 4.508229 5.759966 5.365114 44 H 4.097855 2.295513 6.132928 3.359039 2.079503 45 H 3.530050 3.835354 6.740259 2.708676 2.046899 46 H 4.207508 4.673682 5.548232 2.578860 5.132329 47 H 3.481073 4.402413 6.595638 3.916704 5.940372 48 H 4.618605 3.530991 4.882547 3.303011 5.218970 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470698 6.433665 0.000000 9 N 9.213594 11.324261 7.629219 0.000000 10 C 1.319479 1.359539 5.757510 10.016214 0.000000 11 C 2.201929 1.320056 5.656248 11.365708 2.088284 12 C 2.433888 3.602149 3.346996 10.005380 3.473433 13 C 3.282268 4.361561 2.971120 10.019754 4.255470 14 C 4.613239 5.856036 2.478041 10.050361 5.709916 15 C 5.706749 6.850635 3.165554 10.352506 6.719647 16 C 4.741009 6.423310 1.301393 8.886040 6.000171 17 C 6.087789 8.068883 2.308038 7.753329 7.405067 18 C 5.291389 7.393431 1.381205 6.860458 6.598324 19 C 8.286352 10.449379 6.488661 1.157800 9.171164 20 C 5.678543 7.904950 2.466499 5.386241 6.910514 21 C 6.593799 8.840148 3.731546 4.830830 7.790165 22 C 7.315502 9.569820 4.876909 3.508051 8.409578 23 C 7.228514 9.448549 5.082840 2.596128 8.229002 24 C 6.402887 8.578005 4.250877 3.509153 7.398191 25 C 5.572175 7.763724 2.869472 4.832730 6.694405 26 C 3.974807 4.258986 4.436160 11.377571 4.571705 27 C 4.318644 4.307257 5.220207 11.593863 4.644896 28 C 5.384485 4.840111 6.568733 12.923449 5.462049 29 C 6.077313 5.305179 7.225926 13.985090 6.143850 30 C 5.838446 5.262108 6.684974 13.814209 6.087965 31 C 4.854509 4.757406 5.348727 12.572530 5.350191 32 H 2.099379 2.151779 6.388367 9.748116 1.080648 33 H 3.230186 2.150226 6.131344 12.296017 3.149486 34 H 3.196841 4.953844 1.989094 8.185379 4.315633 35 H 5.108312 6.105183 3.321276 10.944459 6.143882 36 H 6.963869 8.968268 3.350659 7.705477 8.270253 37 H 6.962672 9.159944 4.068347 5.637023 8.184492 38 H 8.148845 10.386795 5.836386 3.486446 9.215176 39 H 6.656512 8.724233 4.893684 3.488568 7.530051 40 H 5.151304 7.234379 2.520575 5.648859 6.243741 41 H 4.115256 4.381567 4.989536 10.819209 4.448715 42 H 7.014216 6.012413 8.301159 14.995911 6.952508 43 H 6.635128 5.943203 7.431672 14.705197 6.862561 44 H 3.262829 3.973288 4.035725 10.906556 4.128596 45 H 2.517038 4.195413 2.730789 9.136785 3.752599 46 H 5.578995 6.864222 2.969677 9.615391 6.578052 47 H 6.621085 7.852118 3.465571 10.532039 7.696645 48 H 6.030040 6.830245 4.170476 11.310923 6.892790 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337446 1.550170 0.000000 14 C 4.755680 2.547985 1.560059 0.000000 15 C 5.825994 3.914212 2.550751 1.534577 0.000000 16 C 5.433959 2.956614 2.519086 1.506595 2.483368 17 C 7.215291 4.762309 4.811554 3.914158 4.678272 18 C 6.676625 4.354653 4.269940 3.670101 4.345210 19 C 10.405471 8.932859 8.939947 8.923901 9.256574 20 C 7.401353 5.332693 5.288850 4.937123 5.476660 21 C 8.389610 6.364611 6.525124 6.143609 6.766527 22 C 9.275366 7.444730 7.595375 7.343220 7.880846 23 C 9.276376 7.635784 7.630916 7.538009 7.919860 24 C 8.393862 6.804083 6.610699 6.600950 6.860514 25 C 7.410512 5.606948 5.353545 5.237966 5.549790 26 C 3.204840 2.506216 1.524008 2.531158 3.007444 27 C 3.585772 3.567371 2.536667 3.624138 3.676922 28 C 4.216057 4.697442 3.806866 4.769542 4.686276 29 C 4.522010 5.053058 4.347782 5.121566 5.140119 30 C 4.220706 4.367318 3.843092 4.414621 4.682505 31 C 3.565557 3.090522 2.553928 3.112109 3.645289 32 H 3.131690 4.459108 5.181267 6.615915 7.564973 33 H 1.081526 2.858231 3.533786 4.812066 5.838685 34 H 4.330543 2.639189 1.931183 2.516928 3.080904 35 H 4.882061 2.764148 2.165461 1.093078 2.160176 36 H 8.138593 5.719235 5.869592 4.950120 5.679293 37 H 8.625083 6.510619 6.807002 6.303880 7.043734 38 H 10.114064 8.304114 8.555277 8.274771 8.862242 39 H 8.648569 7.269334 6.960568 7.081609 7.203331 40 H 6.857369 5.126921 4.641878 4.613474 4.772139 41 H 3.893010 3.818178 2.738816 3.875533 3.820465 42 H 5.345599 6.097971 5.430693 6.173530 6.109564 43 H 4.877140 5.043947 4.688095 5.085036 5.399724 44 H 2.739816 1.091309 2.188556 2.812829 4.236297 45 H 3.312784 1.091497 2.178737 2.764241 4.187534 46 H 5.995606 4.196730 2.768766 2.164384 1.091919 47 H 6.786047 4.711301 3.502286 2.170087 1.092080 48 H 5.787707 4.240021 2.811286 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737537 6.609165 5.702665 0.000000 20 C 3.595658 2.535438 1.474314 4.228442 0.000000 21 C 4.715908 3.024816 2.502026 3.721409 1.400894 22 C 5.973023 4.402656 3.774264 2.455102 2.421011 23 C 6.315639 5.195996 4.264348 1.438328 2.790114 24 C 5.539661 4.938896 3.764967 2.455422 2.420930 25 C 4.155421 3.758405 2.487088 3.722705 1.400266 26 C 3.861098 6.236586 5.760363 10.324581 6.780055 27 C 4.887742 7.254511 6.588926 10.604569 7.422728 28 C 6.137823 8.539379 7.938888 11.952564 8.804181 29 C 6.574856 8.973964 8.562235 12.974723 9.576883 30 C 5.853881 8.177508 7.947017 12.754513 9.093683 31 C 4.505688 6.812052 6.585293 11.493601 7.752665 32 H 6.794387 8.027905 7.129939 8.996364 7.234683 33 H 5.689548 7.596760 7.198252 11.304582 8.074367 34 H 2.498510 4.254639 3.238594 7.131601 3.837375 35 H 2.120639 4.258132 4.328280 9.804370 5.703436 36 H 3.489110 1.079825 2.209507 6.601060 2.936013 37 H 4.817918 2.735730 2.724553 4.588809 2.160536 38 H 6.862123 5.069346 4.649797 2.672808 3.405717 39 H 6.185189 5.879162 4.636420 2.673509 3.405666 40 H 3.775449 4.026356 2.685159 4.598348 2.150295 41 H 4.926456 7.183797 6.342023 9.873586 6.990616 42 H 7.640133 10.040751 9.640469 14.000250 10.650482 43 H 6.487057 8.716799 8.629862 13.627474 9.850509 44 H 3.345133 5.071577 4.942265 9.817349 6.063222 45 H 2.569443 3.921470 3.503313 8.052664 4.427178 46 H 2.756641 4.792199 4.175590 8.556156 5.070450 47 H 2.695587 4.495179 4.396654 9.427686 5.582075 48 H 3.437607 5.711946 5.400001 10.231259 6.522199 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791004 2.428474 1.398923 0.000000 25 C 2.416862 2.791649 2.407601 1.387000 0.000000 26 C 8.039705 9.088896 9.052707 7.960431 6.744944 27 C 8.742987 9.662098 9.429783 8.224125 7.130899 28 C 10.124850 11.048129 10.798511 9.574711 8.501717 29 C 10.856425 11.878744 11.758052 10.592735 9.439692 30 C 10.305053 11.424555 11.465018 10.395845 9.157450 31 C 8.941650 10.082134 10.177892 9.157419 7.889920 32 H 8.031665 8.485563 8.196314 7.411096 6.896004 33 H 9.086066 10.059233 10.122941 9.227767 8.162425 34 H 5.161042 6.046582 5.877826 4.761844 3.580745 35 H 6.797581 8.069326 8.395013 7.546210 6.170057 36 H 2.925179 4.245387 5.260728 5.278624 4.282397 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408798 3.875633 39 H 3.875114 3.408974 2.155312 1.084138 2.150646 40 H 3.397182 3.875420 3.392465 2.145665 1.083807 41 H 8.332251 9.136734 8.770676 7.509920 6.517880 42 H 11.935847 12.948637 12.801980 11.617377 10.484452 43 H 11.011490 12.183025 12.309358 11.289484 10.019124 44 H 7.008741 8.169539 8.490023 7.733566 6.498922 45 H 5.361595 6.453547 6.740585 6.028569 4.845789 46 H 6.427425 7.413055 7.282435 6.126858 4.895373 47 H 6.781927 7.935304 8.076672 7.110716 5.798495 48 H 7.826852 8.927775 8.917597 7.806797 6.524819 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540772 5.471683 6.257580 7.030371 7.084599 33 H 3.038473 3.522500 3.890510 3.874888 3.430500 34 H 3.200153 3.616441 5.002471 5.883955 5.639436 35 H 2.741854 4.021311 4.968901 5.020348 4.064577 36 H 7.287549 8.328407 9.606748 10.007811 9.164822 37 H 8.326347 9.168269 10.531930 11.147222 10.472178 38 H 10.062384 10.680533 12.066684 12.865784 12.364975 39 H 8.198362 8.280091 9.582910 10.695510 10.638741 40 H 5.936224 6.206496 7.557928 8.548014 8.358879 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166665 1.083613 44 H 2.743353 3.986069 4.912560 4.963861 4.030668 45 H 3.457080 4.471204 5.688123 6.112648 5.416163 46 H 3.348593 3.696517 4.803837 5.520226 5.293093 47 H 4.008414 4.732347 5.658978 5.992657 5.437893 48 H 2.668312 3.178568 3.940603 4.284061 3.914596 31 32 33 34 35 31 C 0.000000 32 H 6.387123 0.000000 33 H 2.975615 4.164453 0.000000 34 H 4.435080 4.943896 4.908522 0.000000 35 H 2.795158 7.125467 4.727483 3.521261 0.000000 36 H 7.803601 8.848404 8.522576 5.294942 5.201031 37 H 9.090496 8.495987 9.251918 5.689625 6.804110 38 H 11.009105 9.252751 10.899761 7.070267 8.938495 39 H 9.472646 7.447789 9.512670 5.041693 8.089522 40 H 7.147426 6.504723 7.574832 2.790633 5.628681 41 H 3.371744 5.127964 4.106712 3.184374 4.515703 42 H 3.388299 7.790187 4.636814 6.936790 6.027325 43 H 2.134360 7.879003 3.949435 6.557289 4.532516 44 H 2.796468 5.164341 2.700433 3.627726 2.583758 45 H 4.097983 4.600116 3.801255 2.521767 3.093840 46 H 4.290352 7.312742 6.170750 2.632711 3.062786 47 H 4.443581 8.541667 6.760768 3.904564 2.515627 48 H 3.114254 7.776427 5.645510 3.731970 2.484139 36 37 38 39 40 36 H 0.000000 37 H 2.306165 0.000000 38 H 4.709964 2.464868 0.000000 39 H 6.292957 4.959580 4.301173 0.000000 40 H 4.751908 4.297531 4.959421 2.479879 0.000000 41 H 8.260562 8.870305 10.178178 7.461109 5.545946 42 H 11.070024 12.230323 13.939959 11.681298 9.573495 43 H 9.652076 11.092745 13.090111 11.586765 9.265008 44 H 5.958076 7.007046 8.971831 8.262541 6.071527 45 H 4.827713 5.469978 7.274759 6.601198 4.537693 46 H 5.805239 6.863069 8.440592 6.354975 4.010087 47 H 5.388742 6.970691 8.869164 7.527312 5.132184 48 H 6.710777 8.106391 9.919720 8.072613 5.681688 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529593 0.000000 44 H 4.479963 5.961031 4.502691 0.000000 45 H 4.552121 7.167961 6.064810 1.778414 0.000000 46 H 3.525002 6.483661 6.129861 4.755636 4.375156 47 H 4.897464 6.913621 6.022618 4.918735 4.847409 48 H 3.518084 5.187038 4.626091 4.443801 4.750877 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361362 0.0722607 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9202492130 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000028 0.000002 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 943. Iteration 1 A*A^-1 deviation from orthogonality is 1.62D-15 for 1295 6. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1115. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2200 1154. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000016 -0.000003376 -0.000001537 2 9 -0.000001007 -0.000001432 -0.000000330 3 9 0.000001360 0.000003430 0.000001123 4 8 0.000000564 0.000001018 0.000000237 5 7 -0.000002229 0.000000987 0.000000998 6 7 -0.000002279 0.000001437 0.000001446 7 7 -0.000003436 0.000002534 0.000002158 8 7 0.000000725 -0.000001040 -0.000000540 9 7 0.000001213 0.000001199 0.000000190 10 6 -0.000002933 0.000002528 0.000002058 11 6 -0.000002756 0.000001435 0.000001500 12 6 -0.000001649 -0.000000316 0.000000365 13 6 -0.000000038 -0.000000020 0.000000042 14 6 0.000000651 -0.000001196 -0.000000771 15 6 0.000002163 -0.000000936 -0.000001096 16 6 0.000000398 -0.000001717 -0.000001000 17 6 0.000000157 -0.000003137 -0.000001483 18 6 0.000000425 -0.000001772 -0.000000847 19 6 0.000001140 0.000000685 -0.000000009 20 6 0.000000571 -0.000001130 -0.000000690 21 6 0.000000070 -0.000001723 -0.000000901 22 6 0.000000203 -0.000001139 -0.000000569 23 6 0.000000877 0.000000108 -0.000000275 24 6 0.000001444 0.000000692 -0.000000180 25 6 0.000001205 0.000000103 -0.000000313 26 6 0.000000040 0.000000550 0.000000234 27 6 0.000000732 0.000001761 0.000000558 28 6 0.000000746 0.000002241 0.000000766 29 6 0.000000251 0.000001486 0.000000607 30 6 -0.000000320 0.000000224 0.000000221 31 6 -0.000000474 -0.000000152 0.000000007 32 1 -0.000003180 0.000003302 0.000002487 33 1 -0.000002831 0.000000981 0.000001403 34 1 0.000000551 0.000000631 0.000000137 35 1 0.000000180 -0.000001928 -0.000000926 36 1 -0.000000076 -0.000003838 -0.000001717 37 1 -0.000000468 -0.000002699 -0.000001063 38 1 -0.000000166 -0.000001630 -0.000000668 39 1 0.000001962 0.000001663 0.000000150 40 1 0.000001679 0.000000578 -0.000000258 41 1 0.000001085 0.000002374 0.000000744 42 1 0.000000347 0.000001877 0.000000743 43 1 -0.000000741 -0.000000394 0.000000064 44 1 -0.000002085 -0.000001007 0.000000197 45 1 -0.000001694 -0.000000687 0.000000261 46 1 0.000002638 -0.000000170 -0.000000890 47 1 0.000002659 -0.000001787 -0.000001635 48 1 0.000002311 -0.000000598 -0.000000999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003838 RMS 0.000001443 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 0.000000046 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= 1.82D-12 DEPred=-6.10D-11 R=-2.98D-02 Trust test=-2.98D-02 RLast= 8.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04585 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-4.56538631D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.71405 0.28595 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000727 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 -0.00000 0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 -0.00000 0.00000 -0.00000 0.00000 3.24509 R3 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 0.00000 -0.00000 0.00000 0.00000 2.53827 R5 2.65472 0.00000 -0.00000 0.00000 0.00000 2.65472 R6 1.84069 0.00000 0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 0.00000 -0.00000 0.00000 0.00000 2.54744 R8 2.54279 -0.00000 -0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 0.00000 -0.00000 0.00000 0.00000 2.73856 R10 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R11 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R12 2.49454 -0.00000 -0.00000 0.00000 -0.00000 2.49454 R13 2.45928 0.00000 0.00000 0.00000 0.00000 2.45928 R14 2.61010 0.00000 -0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 0.00000 -0.00000 -0.00000 -0.00000 2.18792 R16 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R17 2.04379 -0.00000 -0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 -0.00000 -0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.94808 0.00000 0.00000 -0.00000 -0.00000 2.94808 R22 2.87996 0.00000 0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 0.00000 0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 0.00000 0.00000 -0.00000 -0.00000 2.84705 R25 2.06562 0.00000 0.00000 -0.00000 0.00000 2.06562 R26 2.06343 0.00000 -0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R28 2.06416 0.00000 0.00000 -0.00000 0.00000 2.06416 R29 2.58320 -0.00000 -0.00000 0.00000 -0.00000 2.58320 R30 2.04057 -0.00000 -0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 -0.00000 -0.00000 -0.00000 -0.00000 2.78605 R32 2.71805 0.00000 -0.00000 0.00000 0.00000 2.71805 R33 2.64731 -0.00000 -0.00000 -0.00000 -0.00000 2.64731 R34 2.64612 -0.00000 -0.00000 -0.00000 -0.00000 2.64612 R35 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04983 -0.00000 0.00000 -0.00000 0.00000 2.04983 R37 2.64540 0.00000 -0.00000 0.00000 0.00000 2.64540 R38 2.04852 0.00000 -0.00000 0.00000 0.00000 2.04852 R39 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R40 2.62105 0.00000 -0.00000 0.00000 -0.00000 2.62105 R41 2.04872 0.00000 -0.00000 0.00000 0.00000 2.04872 R42 2.04810 0.00000 0.00000 -0.00000 0.00000 2.04810 R43 2.63477 0.00000 0.00000 0.00000 0.00000 2.63477 R44 2.63587 0.00000 0.00000 -0.00000 -0.00000 2.63587 R45 2.62003 -0.00000 -0.00000 -0.00000 -0.00000 2.62003 R46 2.04525 0.00000 0.00000 0.00000 0.00000 2.04525 R47 2.61831 -0.00000 -0.00000 0.00000 0.00000 2.61831 R48 2.62919 -0.00000 -0.00000 -0.00000 -0.00000 2.62919 R49 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61669 -0.00000 -0.00000 0.00000 -0.00000 2.61669 R51 2.04773 -0.00000 -0.00000 -0.00000 -0.00000 2.04773 A1 1.56221 -0.00000 -0.00000 -0.00000 -0.00000 1.56220 A2 1.87019 -0.00000 -0.00000 0.00000 -0.00000 1.87019 A3 1.91396 0.00000 0.00000 -0.00000 0.00000 1.91396 A4 2.11009 0.00000 0.00000 0.00000 0.00000 2.11010 A5 2.25696 -0.00000 -0.00000 -0.00000 -0.00000 2.25696 A6 1.79034 -0.00000 -0.00000 0.00000 -0.00000 1.79034 A7 1.78701 0.00000 -0.00000 -0.00000 -0.00000 1.78701 A8 1.95474 -0.00000 -0.00000 -0.00000 -0.00000 1.95474 A9 2.00678 -0.00000 0.00000 -0.00000 0.00000 2.00678 A10 2.12408 0.00000 -0.00000 0.00000 0.00000 2.12408 A11 2.15231 0.00000 -0.00000 -0.00000 -0.00000 2.15231 A12 1.92665 0.00000 -0.00000 0.00000 0.00000 1.92665 A13 2.14307 -0.00000 -0.00000 0.00000 -0.00000 2.14307 A14 2.21343 0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94488 0.00000 -0.00000 0.00000 0.00000 1.94488 A16 1.90357 -0.00000 -0.00000 -0.00000 -0.00000 1.90357 A17 1.85871 0.00000 0.00000 -0.00000 0.00000 1.85871 A18 1.93203 0.00000 -0.00000 0.00000 -0.00000 1.93203 A19 1.91832 -0.00000 0.00000 -0.00000 -0.00000 1.91832 A20 1.90455 0.00000 0.00000 0.00000 0.00000 1.90455 A21 1.91323 -0.00000 0.00000 -0.00000 0.00000 1.91323 A22 1.93146 0.00000 0.00000 -0.00000 -0.00000 1.93146 A23 1.86668 -0.00000 -0.00000 0.00000 0.00000 1.86668 A24 1.92012 -0.00000 0.00000 -0.00000 -0.00000 1.92012 A25 1.90626 0.00000 -0.00000 0.00000 0.00000 1.90626 A26 1.92525 0.00000 -0.00000 -0.00000 -0.00000 1.92525 A27 1.93770 0.00000 0.00000 0.00000 0.00000 1.93770 A28 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92767 A29 1.88702 -0.00000 -0.00000 0.00000 0.00000 1.88702 A30 1.91087 0.00000 0.00000 0.00000 0.00000 1.91087 A31 1.91011 0.00000 -0.00000 0.00000 0.00000 1.91011 A32 1.88964 -0.00000 -0.00000 0.00000 -0.00000 1.88964 A33 1.91705 -0.00000 -0.00000 0.00000 0.00000 1.91705 A34 1.92474 0.00000 0.00000 -0.00000 -0.00000 1.92474 A35 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A36 1.90015 0.00000 0.00000 -0.00000 -0.00000 1.90015 A37 1.89871 0.00000 -0.00000 0.00000 -0.00000 1.89871 A38 1.89408 0.00000 -0.00000 -0.00000 -0.00000 1.89408 A39 1.98777 -0.00000 0.00000 0.00000 0.00000 1.98777 A40 2.13580 -0.00000 -0.00000 0.00000 -0.00000 2.13580 A41 2.15943 0.00000 0.00000 -0.00000 0.00000 2.15943 A42 1.92602 0.00000 -0.00000 -0.00000 -0.00000 1.92602 A43 2.11003 -0.00000 0.00000 0.00000 0.00000 2.11003 A44 2.24687 -0.00000 -0.00000 -0.00000 -0.00000 2.24687 A45 1.99397 -0.00000 0.00000 0.00000 0.00000 1.99397 A46 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A47 2.20436 -0.00000 -0.00000 -0.00000 -0.00000 2.20435 A48 2.11087 -0.00000 -0.00000 -0.00000 -0.00000 2.11087 A49 2.09072 0.00000 -0.00000 -0.00000 -0.00000 2.09072 A50 2.08159 0.00000 0.00000 0.00000 0.00000 2.08159 A51 2.10532 0.00000 -0.00000 0.00000 -0.00000 2.10532 A52 2.09790 -0.00000 -0.00000 0.00000 -0.00000 2.09789 A53 2.07982 -0.00000 0.00000 -0.00000 0.00000 2.07982 A54 2.08665 -0.00000 -0.00000 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D116 3.13938 0.00000 0.00000 0.00000 0.00000 3.13938 D117 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D118 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 D119 -3.14066 -0.00000 -0.00000 0.00000 -0.00000 -3.14066 D120 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D121 3.13044 0.00000 0.00000 -0.00000 -0.00000 3.13044 D122 0.00140 -0.00000 -0.00000 -0.00000 -0.00000 0.00140 D123 -0.01003 -0.00000 0.00000 -0.00000 -0.00000 -0.01003 D124 -3.13907 -0.00000 -0.00000 0.00000 -0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-8.726514D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963060 7.943641 6.660938 2 9 0 -2.017626 10.800385 2.891132 3 9 0 2.343918 9.541017 -0.062680 4 8 0 1.107462 8.410669 4.434442 5 7 0 1.136157 11.165371 5.059631 6 7 0 2.178852 10.894582 5.869995 7 7 0 2.712434 12.542363 4.419272 8 7 0 -0.481843 7.355704 6.489846 9 7 0 3.710807 4.230042 12.044746 10 6 0 3.096938 11.744505 5.450741 11 6 0 1.473362 12.143677 4.199505 12 6 0 -0.086394 10.390979 5.135925 13 6 0 -0.045358 9.171869 4.179309 14 6 0 -1.329330 8.305122 4.363567 15 6 0 -1.300551 7.076326 3.444785 16 6 0 -1.461621 7.858348 5.796298 17 6 0 -2.194849 7.254261 8.033335 18 6 0 -0.875562 7.013304 7.768702 19 6 0 2.937369 4.702994 11.324600 20 6 0 0.107870 6.426486 8.697199 21 6 0 -0.142411 6.376757 10.074658 22 6 0 0.779873 5.809637 10.939788 23 6 0 1.975708 5.289851 10.430399 24 6 0 2.242095 5.342163 9.058070 25 6 0 1.310306 5.908359 8.200773 26 6 0 0.057524 9.665800 2.741238 27 6 0 1.171726 9.358322 1.961513 28 6 0 1.260262 9.850192 0.668260 29 6 0 0.278753 10.647972 0.102634 30 6 0 -0.837668 10.960977 0.871637 31 6 0 -0.925920 10.468055 2.162614 32 1 0 4.074885 11.795152 5.907747 33 1 0 0.791977 12.527157 3.452273 34 1 0 0.984167 7.984364 5.301528 35 1 0 -2.195672 8.924086 4.116275 36 1 0 -2.751504 7.048856 8.935536 37 1 0 -1.056113 6.799163 10.478820 38 1 0 0.585216 5.774210 12.005610 39 1 0 3.171175 4.938508 8.671768 40 1 0 1.505895 5.946661 7.135449 41 1 0 1.964082 8.743457 2.368308 42 1 0 0.391090 11.011742 -0.911547 43 1 0 -1.638643 11.581009 0.486651 44 1 0 -0.933309 11.037690 4.900442 45 1 0 -0.173309 10.049986 6.169141 46 1 0 -0.411228 6.478191 3.653658 47 1 0 -2.187164 6.460180 3.608856 48 1 0 -1.280129 7.382867 2.396575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823512 0.000000 3 F 8.713362 5.416095 0.000000 4 O 4.663105 4.225958 4.799023 0.000000 5 N 5.454109 3.844730 5.507747 2.824901 0.000000 6 N 5.981046 5.147128 6.087366 3.062435 1.348047 7 N 7.640978 5.267178 5.406642 4.432500 2.188793 8 N 2.555656 5.212984 7.462983 2.804199 4.379155 9 N 9.344341 12.640134 13.291524 9.064865 10.174451 10 C 7.254979 5.796699 5.984998 4.013145 2.081592 11 C 6.586410 3.962735 5.069313 3.758247 1.345587 12 C 4.073124 2.989376 5.801237 2.416401 1.449184 13 C 4.022438 2.863791 4.882559 1.404818 2.478910 14 C 2.842121 2.977945 5.883184 2.440107 3.839812 15 C 3.722876 3.832668 5.626648 2.925478 5.026486 16 C 1.734703 4.171896 7.186177 2.959713 4.269371 17 C 1.717227 6.248893 9.559034 5.019420 5.935933 18 C 2.539747 6.279887 8.836568 4.123386 5.350303 19 C 8.189420 11.526210 12.386638 8.035526 9.179135 20 C 3.984813 7.573582 9.562202 4.807002 6.061873 21 C 4.697305 8.642219 10.906878 6.124623 7.050961 22 C 6.072239 9.874940 11.722787 7.013716 7.961600 23 C 6.755950 10.156438 11.327520 6.815046 8.004482 24 C 6.293455 9.271922 10.041356 5.664014 7.149851 25 C 4.977461 7.949801 9.085660 4.526362 6.126441 26 C 5.239638 2.369810 3.620101 2.354711 2.964305 27 C 6.417349 3.621561 2.346225 2.649067 3.586785 28 C 7.575195 4.072907 1.343195 4.034811 4.585764 29 C 7.799622 3.615565 2.348954 4.945387 5.057140 30 C 6.865684 2.344451 3.607177 4.793869 4.634334 31 C 5.545947 1.353885 4.062410 3.678136 3.623688 32 H 8.058170 6.870823 6.612365 4.736132 3.122827 33 H 6.738283 3.345219 4.866256 4.243779 2.134601 34 H 4.174956 4.769774 5.748637 0.974052 3.193810 35 H 2.832925 2.247926 6.200980 3.357905 4.124847 36 H 2.453405 7.151739 10.636827 6.083256 6.861650 37 H 4.418427 8.631760 11.410574 6.619102 7.296398 38 H 6.772165 10.728976 12.764228 8.034068 8.809925 39 H 7.120611 9.731444 9.907473 5.854036 7.480819 40 H 4.917789 7.347657 8.089175 3.677706 5.628558 41 H 6.583548 4.512016 2.586519 2.261295 3.714073 42 H 8.832106 4.506323 2.587884 5.988186 6.019442 43 H 7.287410 2.556273 4.508229 5.759966 5.365111 44 H 4.097850 2.295513 6.132930 3.359039 2.079503 45 H 3.530052 3.835355 6.740258 2.708674 2.046900 46 H 4.207508 4.673683 5.548234 2.578860 5.132330 47 H 3.481073 4.402414 6.595638 3.916703 5.940373 48 H 4.618605 3.530994 4.882547 3.303010 5.218969 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470702 6.433670 0.000000 9 N 9.213606 11.324278 7.629220 0.000000 10 C 1.319479 1.359539 5.757515 10.016231 0.000000 11 C 2.201929 1.320056 5.656251 11.365720 2.088283 12 C 2.433888 3.602149 3.346995 10.005382 3.473433 13 C 3.282266 4.361563 2.971120 10.019757 4.255469 14 C 4.613239 5.856037 2.478041 10.050361 5.709917 15 C 5.706747 6.850637 3.165554 10.352505 6.719647 16 C 4.741012 6.423312 1.301393 8.886040 6.000174 17 C 6.087795 8.068885 2.308038 7.753328 7.405072 18 C 5.291395 7.393435 1.381205 6.860458 6.598330 19 C 8.286364 10.449394 6.488662 1.157800 9.171180 20 C 5.678550 7.904958 2.466499 5.386241 6.910524 21 C 6.593799 8.840147 3.731545 4.830830 7.790167 22 C 7.315505 9.569823 4.876909 3.508051 8.409583 23 C 7.228524 9.448562 5.082840 2.596128 8.229016 24 C 6.402904 8.578026 4.250878 3.509153 7.398213 25 C 5.572191 7.763743 2.869473 4.832730 6.694425 26 C 3.974802 4.258985 4.436161 11.377574 4.571701 27 C 4.318637 4.307259 5.220208 11.593868 4.644892 28 C 5.384478 4.840111 6.568734 12.923455 5.462043 29 C 6.077306 5.305176 7.225927 13.985094 6.143842 30 C 5.838440 5.262103 6.684974 13.814213 6.087958 31 C 4.854504 4.757402 5.348726 12.572533 5.350185 32 H 2.099379 2.151779 6.388373 9.748138 1.080648 33 H 3.230186 2.150226 6.131346 12.296027 3.149486 34 H 3.196842 4.953851 1.989095 8.185382 4.315637 35 H 5.108312 6.105181 3.321276 10.944460 6.143882 36 H 6.963875 8.968270 3.350659 7.705475 8.270259 37 H 6.962666 9.159934 4.068345 5.637023 8.184486 38 H 8.148844 10.386793 5.836385 3.486446 9.215177 39 H 6.656535 8.724263 4.893686 3.488568 7.530081 40 H 5.151327 7.234406 2.520577 5.648859 6.243769 41 H 4.115249 4.381571 4.989538 10.819215 4.448712 42 H 7.014209 6.012410 8.301159 14.995916 6.952500 43 H 6.635122 5.943197 7.431671 14.705200 6.862554 44 H 3.262830 3.973287 4.035722 10.906556 4.128596 45 H 2.517040 4.195413 2.730788 9.136785 3.752600 46 H 5.578994 6.864226 2.969677 9.615389 6.578054 47 H 6.621085 7.852119 3.465571 10.532037 7.696646 48 H 6.030036 6.830246 4.170476 11.310922 6.892788 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337448 1.550170 0.000000 14 C 4.755681 2.547985 1.560059 0.000000 15 C 5.825997 3.914211 2.550751 1.534577 0.000000 16 C 5.433960 2.956613 2.519086 1.506594 2.483368 17 C 7.215291 4.762307 4.811554 3.914158 4.678271 18 C 6.676626 4.354651 4.269940 3.670101 4.345210 19 C 10.405482 8.932861 8.939949 8.923902 9.256573 20 C 7.401357 5.332693 5.288850 4.937123 5.476659 21 C 8.389606 6.364604 6.525121 6.143608 6.766527 22 C 9.275366 7.444725 7.595373 7.343219 7.880846 23 C 9.276385 7.635785 7.630917 7.538009 7.919859 24 C 8.393879 6.804089 6.610704 6.600952 6.860513 25 C 7.410528 5.606955 5.353550 5.237967 5.549788 26 C 3.204842 2.506216 1.524008 2.531158 3.007444 27 C 3.585777 3.567371 2.536667 3.624138 3.676922 28 C 4.216061 4.697442 3.806866 4.769541 4.686277 29 C 4.522011 5.053059 4.347782 5.121565 5.140120 30 C 4.220704 4.367318 3.843092 4.414621 4.682506 31 C 3.565555 3.090522 2.553928 3.112108 3.645290 32 H 3.131690 4.459109 5.181266 6.615916 7.564972 33 H 1.081526 2.858230 3.533790 4.812067 5.838689 34 H 4.330549 2.639189 1.931183 2.516928 3.080903 35 H 4.882059 2.764148 2.165461 1.093078 2.160176 36 H 8.138592 5.719234 5.869592 4.950120 5.679293 37 H 8.625071 6.510608 6.806996 6.303877 7.043735 38 H 10.114059 8.304107 8.555273 8.274770 8.862243 39 H 8.648593 7.269345 6.960576 7.081612 7.203329 40 H 6.857393 5.126933 4.641888 4.613477 4.772136 41 H 3.893017 3.818178 2.738816 3.875533 3.820465 42 H 5.345600 6.097971 5.430693 6.173529 6.109564 43 H 4.877136 5.043947 4.688095 5.085036 5.399725 44 H 2.739815 1.091309 2.188556 2.812827 4.236296 45 H 3.312783 1.091497 2.178737 2.764242 4.187534 46 H 5.995611 4.196729 2.768767 2.164384 1.091919 47 H 6.786048 4.711300 3.502286 2.170087 1.092080 48 H 5.787709 4.240021 2.811286 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737538 6.609164 5.702665 0.000000 20 C 3.595658 2.535438 1.474314 4.228442 0.000000 21 C 4.715907 3.024816 2.502026 3.721409 1.400894 22 C 5.973023 4.402656 3.774264 2.455102 2.421011 23 C 6.315639 5.195995 4.264348 1.438329 2.790114 24 C 5.539662 4.938895 3.764966 2.455422 2.420930 25 C 4.155422 3.758404 2.487088 3.722705 1.400266 26 C 3.861098 6.236586 5.760363 10.324584 6.780056 27 C 4.887742 7.254511 6.588926 10.604573 7.422730 28 C 6.137823 8.539379 7.938889 11.952569 8.804183 29 C 6.574855 8.973963 8.562235 12.974727 9.576884 30 C 5.853880 8.177506 7.947016 12.754516 9.093683 31 C 4.505687 6.812050 6.585292 11.493603 7.752665 32 H 6.794391 8.027913 7.129947 8.996384 7.234695 33 H 5.689547 7.596756 7.198252 11.304591 8.074370 34 H 2.498511 4.254640 3.238595 7.131604 3.837377 35 H 2.120639 4.258131 4.328280 9.804371 5.703436 36 H 3.489110 1.079825 2.209507 6.601058 2.936012 37 H 4.817916 2.735732 2.724553 4.588809 2.160536 38 H 6.862122 5.069347 4.649797 2.672808 3.405717 39 H 6.185191 5.879160 4.636420 2.673509 3.405666 40 H 3.775450 4.026354 2.685159 4.598349 2.150295 41 H 4.926457 7.183798 6.342024 9.873591 6.990618 42 H 7.640132 10.040750 9.640469 14.000254 10.650483 43 H 6.487056 8.716798 8.629861 13.627477 9.850509 44 H 3.345129 5.071572 4.942260 9.817348 6.063219 45 H 2.569443 3.921470 3.503312 8.052664 4.427176 46 H 2.756640 4.792198 4.175589 8.556155 5.070449 47 H 2.695587 4.495180 4.396654 9.427685 5.582074 48 H 3.437607 5.711946 5.400001 10.231258 6.522199 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791004 2.428474 1.398923 0.000000 25 C 2.416862 2.791649 2.407601 1.387000 0.000000 26 C 8.039702 9.088894 9.052709 7.960437 6.744950 27 C 8.742986 9.662098 9.429787 8.224132 7.130906 28 C 10.124848 11.048129 10.798515 9.574718 8.501724 29 C 10.856423 11.878743 11.758055 10.592741 9.439698 30 C 10.305049 11.424553 11.465020 10.395850 9.157455 31 C 8.941647 10.082132 10.177893 9.157424 7.889924 32 H 8.031670 8.485572 8.196332 7.411121 6.896027 33 H 9.086060 10.059230 10.122947 9.227782 8.162439 34 H 5.161041 6.046581 5.877828 4.761850 3.580752 35 H 6.797580 8.069325 8.395013 7.546211 6.170058 36 H 2.925180 4.245387 5.260726 5.278622 4.282395 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875633 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332251 9.136735 8.770681 7.509928 6.517887 42 H 11.935845 12.948637 12.801984 11.617384 10.484458 43 H 11.011486 12.183023 12.309359 11.289489 10.019129 44 H 7.008732 8.169531 8.490021 7.733570 6.498925 45 H 5.361588 6.453541 6.740584 6.028573 4.845793 46 H 6.427425 7.413055 7.282434 6.126856 4.895370 47 H 6.781929 7.935306 8.076671 7.110713 5.798492 48 H 7.826852 8.927774 8.917596 7.806796 6.524818 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540767 5.471676 6.257571 7.030362 7.084591 33 H 3.038479 3.522512 3.890522 3.874896 3.430503 34 H 3.200153 3.616441 5.002471 5.883955 5.639437 35 H 2.741854 4.021310 4.968899 5.020346 4.064576 36 H 7.287549 8.328407 9.606748 10.007810 9.164820 37 H 8.326341 9.168264 10.531925 11.147216 10.472171 38 H 10.062381 10.680531 12.066682 12.865781 12.364971 39 H 8.198371 8.280101 9.582920 10.695520 10.638749 40 H 5.936233 6.206506 7.557938 8.548023 8.358887 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166665 1.083613 44 H 2.743354 3.986070 4.912562 4.963863 4.030670 45 H 3.457080 4.471203 5.688122 6.112648 5.416164 46 H 3.348595 3.696519 4.803839 5.520228 5.293095 47 H 4.008415 4.732347 5.658978 5.992657 5.437893 48 H 2.668313 3.178568 3.940603 4.284062 3.914598 31 32 33 34 35 31 C 0.000000 32 H 6.387116 0.000000 33 H 2.975616 4.164453 0.000000 34 H 4.435080 4.943900 4.908529 0.000000 35 H 2.795157 7.125467 4.727480 3.521262 0.000000 36 H 7.803599 8.848413 8.522571 5.294943 5.201031 37 H 9.090489 8.495983 9.251903 5.689621 6.804107 38 H 11.009101 9.252754 10.899754 7.070266 8.938494 39 H 9.472653 7.447823 9.512692 5.041702 8.089524 40 H 7.147435 6.504753 7.574853 2.790645 5.628684 41 H 3.371744 5.127958 4.106726 3.184374 4.515703 42 H 3.388299 7.790176 4.636822 6.936790 6.027324 43 H 2.134360 7.878994 3.949434 6.557289 4.532515 44 H 2.796470 5.164341 2.700430 3.627725 2.583757 45 H 4.097984 4.600117 3.801254 2.521765 3.093843 46 H 4.290354 7.312742 6.170758 2.632710 3.062786 47 H 4.443582 8.541667 6.760770 3.904563 2.515627 48 H 3.114256 7.776423 5.645516 3.731968 2.484139 36 37 38 39 40 36 H 0.000000 37 H 2.306170 0.000000 38 H 4.709965 2.464869 0.000000 39 H 6.292953 4.959580 4.301173 0.000000 40 H 4.751904 4.297531 4.959421 2.479880 0.000000 41 H 8.260563 8.870302 10.178177 7.461120 5.545957 42 H 11.070023 12.230317 13.939956 11.681308 9.573504 43 H 9.652074 11.092737 13.090107 11.586773 9.265016 44 H 5.958072 7.007031 8.971820 8.262549 6.071536 45 H 4.827713 5.469965 7.274750 6.601206 4.537704 46 H 5.805238 6.863070 8.440593 6.354972 4.010082 47 H 5.388742 6.970695 8.869167 7.527307 5.132177 48 H 6.710777 8.106391 9.919720 8.072611 5.681685 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479964 5.961033 4.502693 0.000000 45 H 4.552119 7.167961 6.064811 1.778415 0.000000 46 H 3.525004 6.483663 6.129863 4.755636 4.375155 47 H 4.897464 6.913621 6.022618 4.918734 4.847410 48 H 3.518083 5.187039 4.626093 4.443801 4.750877 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361363 0.0722606 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9200379359 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000006 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2268 255. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2562 2531. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000045 -0.000003327 -0.000001501 2 9 -0.000001047 -0.000001433 -0.000000322 3 9 0.000001334 0.000003434 0.000001137 4 8 0.000000530 0.000001026 0.000000247 5 7 -0.000002306 0.000000870 0.000001089 6 7 -0.000002331 0.000001573 0.000001492 7 7 -0.000003327 0.000002481 0.000002158 8 7 0.000000635 -0.000001008 -0.000000674 9 7 0.000001246 0.000001199 0.000000191 10 6 -0.000002952 0.000002528 0.000002043 11 6 -0.000002740 0.000001398 0.000001432 12 6 -0.000001597 -0.000000268 0.000000393 13 6 -0.000000030 -0.000000005 0.000000024 14 6 0.000000645 -0.000001188 -0.000000745 15 6 0.000002159 -0.000000937 -0.000001105 16 6 0.000000467 -0.000001835 -0.000000973 17 6 0.000000087 -0.000003138 -0.000001440 18 6 0.000000419 -0.000001746 -0.000000890 19 6 0.000000922 0.000000807 -0.000000182 20 6 0.000000581 -0.000001126 -0.000000715 21 6 0.000000071 -0.000001804 -0.000000758 22 6 0.000000315 -0.000001216 -0.000000629 23 6 0.000000976 0.000000052 -0.000000206 24 6 0.000001433 0.000000713 0.000000011 25 6 0.000001308 0.000000108 -0.000000338 26 6 0.000000100 0.000000533 0.000000239 27 6 0.000000683 0.000001772 0.000000585 28 6 0.000000785 0.000002232 0.000000734 29 6 0.000000258 0.000001478 0.000000603 30 6 -0.000000338 0.000000240 0.000000208 31 6 -0.000000411 -0.000000176 0.000000030 32 1 -0.000003203 0.000003310 0.000002496 33 1 -0.000002856 0.000000981 0.000001337 34 1 0.000000570 0.000000638 0.000000122 35 1 0.000000191 -0.000001933 -0.000000931 36 1 -0.000000085 -0.000003833 -0.000001704 37 1 -0.000000505 -0.000002726 -0.000001072 38 1 -0.000000195 -0.000001653 -0.000000713 39 1 0.000001952 0.000001712 0.000000142 40 1 0.000001684 0.000000610 -0.000000267 41 1 0.000001079 0.000002381 0.000000742 42 1 0.000000350 0.000001880 0.000000738 43 1 -0.000000750 -0.000000387 0.000000062 44 1 -0.000002062 -0.000001000 0.000000199 45 1 -0.000001696 -0.000000670 0.000000234 46 1 0.000002629 -0.000000162 -0.000000893 47 1 0.000002665 -0.000001786 -0.000001635 48 1 0.000002313 -0.000000601 -0.000000997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003833 RMS 0.000001444 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 0.000000034 Search for a local minimum. Step number 169 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 DE= -6.82D-12 DEPred=-8.73D-12 R= 7.82D-01 Trust test= 7.82D-01 RLast= 2.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04585 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-1.89160203D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21330455D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001334 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 0.00000 0.00000 3.27811 R2 3.24509 0.00000 0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R4 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 -0.00000 0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 0.00000 0.00000 0.00000 0.00000 1.84069 R7 2.54744 0.00000 0.00000 0.00000 0.00000 2.54744 R8 2.54279 0.00000 0.00000 0.00000 0.00000 2.54279 R9 2.73856 -0.00000 0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 -0.00000 0.00000 0.00000 0.00000 2.49345 R11 2.56916 0.00000 0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 -0.00000 0.00000 -0.00000 -0.00000 2.45928 R14 2.61010 0.00000 0.00000 0.00000 0.00000 2.61010 R15 2.18792 0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 R17 2.04379 -0.00000 0.00000 0.00000 0.00000 2.04379 R18 2.92940 -0.00000 0.00000 0.00000 0.00000 2.92940 R19 2.06227 -0.00000 0.00000 -0.00000 -0.00000 2.06227 R20 2.06263 0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.94808 0.00000 0.00000 -0.00000 -0.00000 2.94808 R22 2.87996 -0.00000 0.00000 0.00000 0.00000 2.87996 R23 2.89993 0.00000 0.00000 0.00000 0.00000 2.89993 R24 2.84705 0.00000 0.00000 0.00000 0.00000 2.84705 R25 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 R26 2.06343 -0.00000 0.00000 0.00000 0.00000 2.06343 R27 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R28 2.06416 0.00000 0.00000 -0.00000 -0.00000 2.06416 R29 2.58320 -0.00000 0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 0.00000 0.00000 0.00000 0.00000 2.78605 R32 2.71805 -0.00000 0.00000 -0.00000 -0.00000 2.71805 R33 2.64731 0.00000 0.00000 0.00000 0.00000 2.64731 R34 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R35 2.61895 -0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04983 0.00000 0.00000 -0.00000 -0.00000 2.04983 R37 2.64540 -0.00000 0.00000 -0.00000 -0.00000 2.64540 R38 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 R39 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R40 2.62105 -0.00000 0.00000 0.00000 0.00000 2.62105 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63477 0.00000 0.00000 -0.00000 -0.00000 2.63477 R44 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R45 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R46 2.04525 0.00000 0.00000 0.00000 0.00000 2.04525 R47 2.61831 -0.00000 0.00000 -0.00000 -0.00000 2.61831 R48 2.62919 -0.00000 0.00000 0.00000 0.00000 2.62919 R49 2.04712 -0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61669 -0.00000 0.00000 -0.00000 -0.00000 2.61669 R51 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 A1 1.56220 0.00000 0.00000 0.00000 0.00000 1.56221 A2 1.87019 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 0.000083 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.675865D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963066 7.943629 6.660935 2 9 0 -2.017623 10.800391 2.891134 3 9 0 2.343914 9.541009 -0.062682 4 8 0 1.107459 8.410666 4.434441 5 7 0 1.136163 11.165366 5.059631 6 7 0 2.178856 10.894577 5.869998 7 7 0 2.712447 12.542349 4.419269 8 7 0 -0.481845 7.355708 6.489848 9 7 0 3.710814 4.230059 12.044748 10 6 0 3.096945 11.744494 5.450742 11 6 0 1.473373 12.143667 4.199502 12 6 0 -0.086390 10.390979 5.135926 13 6 0 -0.045360 9.171869 4.179309 14 6 0 -1.329334 8.305126 4.363569 15 6 0 -1.300562 7.076333 3.444783 16 6 0 -1.461624 7.858348 5.796299 17 6 0 -2.194855 7.254248 8.033332 18 6 0 -0.875565 7.013301 7.768702 19 6 0 2.937375 4.703008 11.324601 20 6 0 0.107869 6.426487 8.697199 21 6 0 -0.142420 6.376740 10.074655 22 6 0 0.779866 5.809624 10.939786 23 6 0 1.975711 5.289860 10.430400 24 6 0 2.242107 5.342189 9.058074 25 6 0 1.310316 5.908382 8.200776 26 6 0 0.057523 9.665800 2.741239 27 6 0 1.171723 9.358318 1.961512 28 6 0 1.260260 9.850188 0.668260 29 6 0 0.278752 10.647971 0.102634 30 6 0 -0.837667 10.960980 0.871638 31 6 0 -0.925919 10.468058 2.162615 32 1 0 4.074892 11.795139 5.907750 33 1 0 0.791992 12.527147 3.452266 34 1 0 0.984164 7.984362 5.301528 35 1 0 -2.195675 8.924095 4.116280 36 1 0 -2.751510 7.048837 8.935531 37 1 0 -1.056131 6.799129 10.478816 38 1 0 0.585202 5.774183 12.005607 39 1 0 3.171195 4.938551 8.671773 40 1 0 1.505912 5.946696 7.135454 41 1 0 1.964077 8.743451 2.368307 42 1 0 0.391090 11.011741 -0.911546 43 1 0 -1.638640 11.581015 0.486653 44 1 0 -0.933303 11.037693 4.900443 45 1 0 -0.173306 10.049986 6.169142 46 1 0 -0.411240 6.478196 3.653650 47 1 0 -2.187176 6.460188 3.608857 48 1 0 -1.280145 7.382876 2.396574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823521 0.000000 3 F 8.713363 5.416095 0.000000 4 O 4.663108 4.225958 4.799022 0.000000 5 N 5.454122 3.844731 5.507747 2.824900 0.000000 6 N 5.981056 5.147129 6.087370 3.062438 1.348047 7 N 7.640991 5.267179 5.406639 4.432496 2.188793 8 N 2.555656 5.212983 7.462982 2.804197 4.379151 9 N 9.344341 12.640131 13.291518 9.064861 10.174437 10 C 7.254990 5.796700 5.985001 4.013145 2.081592 11 C 6.586423 3.962736 5.069307 3.758243 1.345588 12 C 4.073136 2.989376 5.801237 2.416402 1.449184 13 C 4.022443 2.863792 4.882559 1.404818 2.478910 14 C 2.842121 2.977945 5.883184 2.440107 3.839812 15 C 3.722869 3.832664 5.626646 2.925480 5.026485 16 C 1.734704 4.171899 7.186176 2.959713 4.269374 17 C 1.717227 6.248899 9.559034 5.019422 5.935944 18 C 2.539747 6.279890 8.836568 4.123386 5.350305 19 C 8.189420 11.526207 12.386633 8.035523 9.179123 20 C 3.984813 7.573582 9.562200 4.807000 6.061870 21 C 4.697304 8.642225 10.906881 6.124628 7.050971 22 C 6.072239 9.874943 11.722789 7.013719 7.961605 23 C 6.755951 10.156436 11.327516 6.815043 8.004472 24 C 6.293456 9.271915 10.041346 5.664005 7.149828 25 C 4.977462 7.949795 9.085651 4.526351 6.126419 26 C 5.239642 2.369810 3.620100 2.354710 2.964305 27 C 6.417352 3.621561 2.346225 2.649066 3.586784 28 C 7.575197 4.072908 1.343195 4.034810 4.585764 29 C 7.799626 3.615565 2.348954 4.945386 5.057140 30 C 6.865689 2.344451 3.607177 4.793869 4.634335 31 C 5.545953 1.353885 4.062410 3.678136 3.623688 32 H 8.058180 6.870825 6.612371 4.736134 3.122827 33 H 6.738298 3.345219 4.866245 4.243773 2.134601 34 H 4.174957 4.769774 5.748636 0.974052 3.193808 35 H 2.832927 2.247926 6.200982 3.357905 4.124845 36 H 2.453405 7.151747 10.636828 6.083258 6.861663 37 H 4.418427 8.631771 11.410582 6.619112 7.296420 38 H 6.772164 10.728983 12.764233 8.034074 8.809937 39 H 7.120612 9.731433 9.907458 5.854021 7.480785 40 H 4.917791 7.347646 8.089159 3.677687 5.628523 41 H 6.583549 4.512016 2.586519 2.261294 3.714073 42 H 8.832109 4.506323 2.587884 5.988185 6.019443 43 H 7.287417 2.556273 4.508229 5.759966 5.365112 44 H 4.097866 2.295514 6.132930 3.359039 2.079503 45 H 3.530066 3.835355 6.740259 2.708675 2.046900 46 H 4.207502 4.673679 5.548227 2.578860 5.132329 47 H 3.481061 4.402412 6.595637 3.916704 5.940373 48 H 4.618598 3.530987 4.882548 3.303014 5.218970 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470697 6.433665 0.000000 9 N 9.213589 11.324258 7.629219 0.000000 10 C 1.319479 1.359539 5.757511 10.016211 0.000000 11 C 2.201929 1.320056 5.656246 11.365704 2.088284 12 C 2.433888 3.602149 3.346992 10.005374 3.473433 13 C 3.282268 4.361561 2.971119 10.019753 4.255470 14 C 4.613240 5.856036 2.478042 10.050362 5.709917 15 C 5.706750 6.850635 3.165559 10.352514 6.719648 16 C 4.741014 6.423313 1.301393 8.886040 6.000175 17 C 6.087804 8.068895 2.308038 7.753328 7.405082 18 C 5.291396 7.393436 1.381205 6.860458 6.598331 19 C 8.286348 10.449376 6.488661 1.157800 9.171162 20 C 5.678545 7.904953 2.466499 5.386241 6.910518 21 C 6.593809 8.840158 3.731546 4.830830 7.790176 22 C 7.315509 9.569827 4.876910 3.508051 8.409587 23 C 7.228511 9.448548 5.082840 2.596128 8.229001 24 C 6.402877 8.577996 4.250877 3.509153 7.398182 25 C 5.572166 7.763716 2.869472 4.832730 6.694396 26 C 3.974805 4.258983 4.436159 11.377570 4.571702 27 C 4.318642 4.307256 5.220207 11.593863 4.644894 28 C 5.384482 4.840108 6.568733 12.923450 5.462046 29 C 6.077310 5.305175 7.225926 13.985089 6.143845 30 C 5.838443 5.262102 6.684973 13.814208 6.087960 31 C 4.854506 4.757402 5.348726 12.572529 5.350187 32 H 2.099379 2.151779 6.388368 9.748114 1.080648 33 H 3.230186 2.150226 6.131341 12.296013 3.149486 34 H 3.196842 4.953846 1.989093 8.185379 4.315635 35 H 5.108311 6.105180 3.321275 10.944459 6.143880 36 H 6.963886 8.968284 3.350659 7.705477 8.270271 37 H 6.962689 9.159959 4.068347 5.637023 8.184510 38 H 8.148856 10.386806 5.836386 3.486446 9.215190 39 H 6.656494 8.724218 4.893684 3.488568 7.530034 40 H 5.151286 7.234364 2.520575 5.648859 6.243725 41 H 4.115254 4.381567 4.989536 10.819210 4.448714 42 H 7.014213 6.012408 8.301158 14.995911 6.952503 43 H 6.635124 5.943197 7.431671 14.705195 6.862556 44 H 3.262829 3.973287 4.035720 10.906549 4.128596 45 H 2.517039 4.195413 2.730785 9.136777 3.752599 46 H 5.578998 6.864222 2.969685 9.615403 6.578055 47 H 6.621087 7.852118 3.465576 10.532047 7.696646 48 H 6.030041 6.830245 4.170481 11.310932 6.892791 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337446 1.550170 0.000000 14 C 4.755679 2.547985 1.560059 0.000000 15 C 5.825993 3.914212 2.550751 1.534577 0.000000 16 C 5.433961 2.956616 2.519087 1.506595 2.483367 17 C 7.215302 4.762317 4.811558 3.914158 4.678268 18 C 6.676628 4.354654 4.269941 3.670102 4.345212 19 C 10.405468 8.932853 8.939945 8.923902 9.256582 20 C 7.401354 5.332691 5.288849 4.937124 5.476664 21 C 8.389617 6.364613 6.525126 6.143610 6.766530 22 C 9.275370 7.444730 7.595376 7.343221 7.880850 23 C 9.276374 7.635779 7.630914 7.538010 7.919867 24 C 8.393853 6.804073 6.610695 6.600952 6.860524 25 C 7.410504 5.606939 5.353541 5.237967 5.549798 26 C 3.204838 2.506216 1.524008 2.531158 3.007443 27 C 3.585772 3.567371 2.536667 3.624138 3.676921 28 C 4.216056 4.697442 3.806866 4.769541 4.686274 29 C 4.522007 5.053059 4.347782 5.121565 5.140116 30 C 4.220702 4.367318 3.843092 4.414621 4.682502 31 C 3.565554 3.090522 2.553928 3.112108 3.645287 32 H 3.131690 4.459108 5.181267 6.615916 7.564975 33 H 1.081526 2.858230 3.533786 4.812064 5.838682 34 H 4.330544 2.639188 1.931183 2.516928 3.080907 35 H 4.882057 2.764146 2.165460 1.093078 2.160176 36 H 8.138606 5.719246 5.869596 4.950120 5.679288 37 H 8.625095 6.510626 6.807006 6.303881 7.043735 38 H 10.114072 8.304116 8.555279 8.274772 8.862245 39 H 8.648555 7.269322 6.960563 7.081611 7.203343 40 H 6.857355 5.126908 4.641871 4.613475 4.772151 41 H 3.893011 3.818177 2.738815 3.875533 3.820465 42 H 5.345597 6.097971 5.430693 6.173529 6.109561 43 H 4.877136 5.043947 4.688095 5.085036 5.399721 44 H 2.739816 1.091309 2.188556 2.812828 4.236296 45 H 3.312784 1.091497 2.178737 2.764242 4.187535 46 H 5.995606 4.196730 2.768765 2.164384 1.091919 47 H 6.786046 4.711301 3.502286 2.170087 1.092080 48 H 5.787706 4.240021 2.811287 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737537 6.609165 5.702665 0.000000 20 C 3.595658 2.535438 1.474314 4.228442 0.000000 21 C 4.715909 3.024815 2.502026 3.721408 1.400894 22 C 5.973023 4.402656 3.774264 2.455102 2.421012 23 C 6.315639 5.195996 4.264348 1.438328 2.790115 24 C 5.539662 4.938896 3.764967 2.455422 2.420930 25 C 4.155422 3.758405 2.487088 3.722705 1.400266 26 C 3.861099 6.236589 5.760364 10.324580 6.780055 27 C 4.887742 7.254513 6.588926 10.604569 7.422728 28 C 6.137823 8.539380 7.938889 11.952564 8.804181 29 C 6.574856 8.973966 8.562235 12.974722 9.576883 30 C 5.853882 8.177511 7.947018 12.754512 9.093683 31 C 4.505689 6.812055 6.585294 11.493600 7.752664 32 H 6.794392 8.027921 7.129947 8.996363 7.234689 33 H 5.689549 7.596768 7.198254 11.304578 8.074367 34 H 2.498511 4.254642 3.238595 7.131601 3.837375 35 H 2.120639 4.258132 4.328280 9.804370 5.703436 36 H 3.489110 1.079825 2.209507 6.601059 2.936013 37 H 4.817918 2.735730 2.724553 4.588808 2.160536 38 H 6.862123 5.069346 4.649797 2.672808 3.405717 39 H 6.185190 5.879162 4.636420 2.673509 3.405666 40 H 3.775449 4.026357 2.685159 4.598348 2.150296 41 H 4.926456 7.183798 6.342023 9.873586 6.990616 42 H 7.640133 10.040753 9.640469 14.000250 10.650482 43 H 6.487058 8.716803 8.629863 13.627473 9.850509 44 H 3.345134 5.071584 4.942265 9.817342 6.063219 45 H 2.569447 3.921482 3.503316 8.052656 4.427175 46 H 2.756641 4.792197 4.175594 8.556168 5.070457 47 H 2.695585 4.495172 4.396654 9.427694 5.582078 48 H 3.437607 5.711942 5.400003 10.231268 6.522204 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791004 2.428474 1.398923 0.000000 25 C 2.416862 2.791649 2.407601 1.387000 0.000000 26 C 8.039707 9.088897 9.052706 7.960428 6.744941 27 C 8.742990 9.662101 9.429783 8.224123 7.130897 28 C 10.124852 11.048131 10.798511 9.574709 8.501715 29 C 10.856427 11.878745 11.758051 10.592732 9.439690 30 C 10.305054 11.424556 11.465017 10.395842 9.157447 31 C 8.941652 10.082135 10.177891 9.157416 7.889917 32 H 8.031679 8.485575 8.196315 7.411086 6.895996 33 H 9.086070 10.059236 10.122937 9.227758 8.162418 34 H 5.161045 6.046584 5.877826 4.761841 3.580742 35 H 6.797581 8.069325 8.395012 7.546209 6.170057 36 H 2.925179 4.245386 5.260727 5.278624 4.282398 37 H 1.084723 2.136001 3.387078 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408798 3.875633 39 H 3.875114 3.408974 2.155311 1.084138 2.150646 40 H 3.397182 3.875420 3.392465 2.145665 1.083807 41 H 8.332254 9.136737 8.770677 7.509917 6.517877 42 H 11.935849 12.948639 12.801980 11.617375 10.484449 43 H 11.011491 12.183026 12.309357 11.289481 10.019122 44 H 7.008741 8.169537 8.490016 7.733556 6.498913 45 H 5.361597 6.453546 6.740578 6.028557 4.845778 46 H 6.427431 7.413063 7.282446 6.126872 4.895385 47 H 6.781928 7.935307 8.076679 7.110727 5.798505 48 H 7.826856 8.927780 8.917605 7.806808 6.524829 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540770 5.471680 6.257575 7.030366 7.084594 33 H 3.038472 3.522502 3.890511 3.874887 3.430497 34 H 3.200153 3.616440 5.002471 5.883954 5.639436 35 H 2.741854 4.021311 4.968901 5.020348 4.064577 36 H 7.287552 8.328409 9.606750 10.007813 9.164825 37 H 8.326351 9.168274 10.531934 11.147226 10.472182 38 H 10.062387 10.680537 12.066688 12.865787 12.364977 39 H 8.198358 8.280086 9.582906 10.695506 10.638737 40 H 5.936218 6.206490 7.557922 8.548009 8.358874 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874755 3.381178 2.166665 1.083613 44 H 2.743354 3.986070 4.912562 4.963863 4.030670 45 H 3.457080 4.471203 5.688123 6.112648 5.416164 46 H 3.348590 3.696513 4.803832 5.520220 5.293088 47 H 4.008414 4.732347 5.658977 5.992656 5.437892 48 H 2.668312 3.178569 3.940603 4.284059 3.914593 31 32 33 34 35 31 C 0.000000 32 H 6.387119 0.000000 33 H 2.975611 4.164453 0.000000 34 H 4.435080 4.943899 4.908523 0.000000 35 H 2.795159 7.125466 4.727478 3.521261 0.000000 36 H 7.803605 8.848424 8.522586 5.294945 5.201031 37 H 9.090500 8.496008 9.251927 5.689630 6.804109 38 H 11.009107 9.252767 10.899767 7.070271 8.938495 39 H 9.472641 7.447771 9.512657 5.041688 8.089522 40 H 7.147422 6.504706 7.574819 2.790624 5.628681 41 H 3.371744 5.127963 4.106715 3.184373 4.515703 42 H 3.388299 7.790181 4.636813 6.936790 6.027326 43 H 2.134360 7.878997 3.949430 6.557288 4.532516 44 H 2.796469 5.164340 2.700432 3.627724 2.583755 45 H 4.097983 4.600116 3.801255 2.521764 3.093840 46 H 4.290348 7.312745 6.170748 2.632715 3.062786 47 H 4.443581 8.541669 6.760765 3.904566 2.515629 48 H 3.114251 7.776429 5.645507 3.731975 2.484138 36 37 38 39 40 36 H 0.000000 37 H 2.306164 0.000000 38 H 4.709963 2.464868 0.000000 39 H 6.292957 4.959580 4.301173 0.000000 40 H 4.751908 4.297531 4.959421 2.479879 0.000000 41 H 8.260564 8.870310 10.178182 7.461105 5.545939 42 H 11.070026 12.230327 13.939962 11.681294 9.573490 43 H 9.652080 11.092748 13.090113 11.586761 9.265004 44 H 5.958086 7.007051 8.971831 8.262528 6.071515 45 H 4.827726 5.469985 7.274761 6.601183 4.537678 46 H 5.805236 6.863073 8.440599 6.354990 4.010102 47 H 5.388732 6.970687 8.869165 7.527326 5.132198 48 H 6.710772 8.106391 9.919724 8.072625 5.681699 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479964 5.961033 4.502693 0.000000 45 H 4.552119 7.167961 6.064811 1.778415 0.000000 46 H 3.524999 6.483655 6.129857 4.755635 4.375157 47 H 4.897464 6.913619 6.022616 4.918734 4.847410 48 H 3.518087 5.187036 4.626087 4.443799 4.750878 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775862 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361361 0.0722607 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9201183329 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000000 -0.000005 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3280. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 2280 2082. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3280. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 1611 1394. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000033 -0.000003385 -0.000001551 2 9 -0.000001012 -0.000001430 -0.000000326 3 9 0.000001396 0.000003432 0.000001096 4 8 0.000000560 0.000000981 0.000000348 5 7 -0.000002291 0.000000888 0.000001127 6 7 -0.000002298 0.000001546 0.000001398 7 7 -0.000003244 0.000002602 0.000002283 8 7 0.000000677 -0.000001112 -0.000000681 9 7 0.000001185 0.000001213 0.000000132 10 6 -0.000002945 0.000002512 0.000001979 11 6 -0.000002775 0.000001347 0.000001503 12 6 -0.000001621 -0.000000390 0.000000322 13 6 -0.000000103 0.000000102 0.000000006 14 6 0.000000632 -0.000001277 -0.000000761 15 6 0.000002194 -0.000000920 -0.000001088 16 6 0.000000461 -0.000001639 -0.000000891 17 6 0.000000108 -0.000003010 -0.000001412 18 6 0.000000434 -0.000001773 -0.000000962 19 6 0.000001292 0.000000590 0.000000181 20 6 0.000000604 -0.000001158 -0.000000645 21 6 0.000000056 -0.000001672 -0.000000895 22 6 0.000000148 -0.000001090 -0.000000543 23 6 0.000000814 0.000000130 -0.000000289 24 6 0.000001444 0.000000688 -0.000000302 25 6 0.000001201 0.000000081 -0.000000372 26 6 0.000000045 0.000000528 0.000000210 27 6 0.000000713 0.000001785 0.000000557 28 6 0.000000697 0.000002237 0.000000847 29 6 0.000000277 0.000001493 0.000000567 30 6 -0.000000332 0.000000236 0.000000190 31 6 -0.000000445 -0.000000229 0.000000067 32 1 -0.000003198 0.000003312 0.000002477 33 1 -0.000002869 0.000001019 0.000001346 34 1 0.000000578 0.000000632 0.000000126 35 1 0.000000171 -0.000001961 -0.000000924 36 1 -0.000000062 -0.000003837 -0.000001704 37 1 -0.000000462 -0.000002680 -0.000001070 38 1 -0.000000157 -0.000001619 -0.000000652 39 1 0.000001971 0.000001625 0.000000142 40 1 0.000001653 0.000000562 -0.000000246 41 1 0.000001079 0.000002395 0.000000732 42 1 0.000000343 0.000001881 0.000000741 43 1 -0.000000757 -0.000000390 0.000000055 44 1 -0.000002100 -0.000001011 0.000000187 45 1 -0.000001689 -0.000000661 0.000000234 46 1 0.000002615 -0.000000172 -0.000000905 47 1 0.000002656 -0.000001788 -0.000001641 48 1 0.000002320 -0.000000613 -0.000000997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003837 RMS 0.000001441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000375 RMS 0.000000083 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= -9.55D-12 DEPred=-4.68D-12 R= 2.04D+00 Trust test= 2.04D+00 RLast= 3.94D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04585 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-1.60677654D-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= 2.21330454D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004619 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 -0.00000 0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 -0.00000 0.00000 0.00000 0.00000 3.24509 R3 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 0.00000 0.00000 0.00000 0.00000 2.65472 R6 1.84069 0.00000 0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 0.00000 0.00000 0.00000 0.00000 2.54744 R8 2.54279 0.00000 0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 0.00000 0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 -0.00000 0.00000 0.00000 0.00000 2.56916 R12 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 0.00000 0.00000 0.00000 0.00000 2.45928 R14 2.61010 -0.00000 0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 -0.00000 0.00000 -0.00000 -0.00000 2.18792 R16 2.04213 -0.00000 0.00000 0.00000 0.00000 2.04213 R17 2.04379 0.00000 0.00000 0.00000 0.00000 2.04379 R18 2.92940 -0.00000 0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.94808 0.00000 0.00000 0.00000 0.00000 2.94809 R22 2.87996 0.00000 0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 0.00000 0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 -0.00000 0.00000 -0.00000 -0.00000 2.84705 R25 2.06562 -0.00000 0.00000 -0.00000 -0.00000 2.06562 R26 2.06343 -0.00000 0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R28 2.06416 -0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58320 -0.00000 0.00000 0.00000 0.00000 2.58320 R30 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 -0.00000 0.00000 -0.00000 -0.00000 2.78605 R32 2.71805 0.00000 0.00000 0.00000 0.00000 2.71805 R33 2.64731 -0.00000 0.00000 -0.00000 -0.00000 2.64731 R34 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R35 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04983 -0.00000 0.00000 0.00000 0.00000 2.04983 R37 2.64540 0.00000 0.00000 -0.00000 -0.00000 2.64540 R38 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R39 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R40 2.62105 0.00000 0.00000 -0.00000 -0.00000 2.62105 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63477 0.00000 0.00000 0.00000 0.00000 2.63477 R44 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R45 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R46 2.04525 -0.00000 0.00000 -0.00000 -0.00000 2.04525 R47 2.61831 -0.00000 0.00000 0.00000 0.00000 2.61831 R48 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61669 0.00000 0.00000 0.00000 0.00000 2.61670 R51 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 A1 1.56221 -0.00000 0.00000 -0.00000 -0.00000 1.56220 A2 1.87019 0.00000 0.00000 0.00000 0.00000 1.87019 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11010 0.00000 0.00000 0.00000 0.00000 2.11010 A5 2.25696 0.00000 0.00000 -0.00000 -0.00000 2.25696 A6 1.79034 0.00000 0.00000 -0.00000 -0.00000 1.79034 A7 1.78701 -0.00000 0.00000 -0.00000 -0.00000 1.78701 A8 1.95474 -0.00000 0.00000 -0.00000 -0.00000 1.95473 A9 2.00678 0.00000 0.00000 0.00000 0.00000 2.00678 A10 2.12408 -0.00000 0.00000 0.00000 0.00000 2.12408 A11 2.15231 -0.00000 0.00000 -0.00000 -0.00000 2.15231 A12 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.14307 -0.00000 0.00000 0.00000 0.00000 2.14307 A14 2.21343 -0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94488 0.00000 0.00000 0.00000 0.00000 1.94488 A16 1.90357 -0.00000 0.00000 -0.00000 -0.00000 1.90357 A17 1.85871 -0.00000 0.00000 0.00000 0.00000 1.85871 A18 1.93203 -0.00000 0.00000 -0.00000 -0.00000 1.93203 A19 1.91832 -0.00000 0.00000 0.00000 0.00000 1.91832 A20 1.90455 0.00000 0.00000 -0.00000 -0.00000 1.90455 A21 1.91323 0.00000 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-0.00000 -0.00000 0.02546 D103 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D104 3.13583 -0.00000 0.00000 -0.00000 -0.00000 3.13583 D105 -0.02050 -0.00000 0.00000 0.00000 0.00000 -0.02050 D106 3.10838 -0.00000 0.00000 0.00000 0.00000 3.10838 D107 -3.13041 0.00000 0.00000 0.00000 0.00000 -3.13041 D108 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D109 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D110 0.00121 -0.00000 0.00000 -0.00000 -0.00000 0.00121 D111 0.00507 0.00000 0.00000 -0.00000 -0.00000 0.00507 D112 -3.13437 0.00000 0.00000 -0.00000 -0.00000 -3.13437 D113 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D114 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D115 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D116 3.13938 0.00000 0.00000 0.00000 0.00000 3.13938 D117 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 3.14050 0.00000 0.00000 -0.00000 -0.00000 3.14050 D119 -3.14066 0.00000 0.00000 -0.00000 -0.00000 -3.14066 D120 -0.00021 0.00000 0.00000 -0.00000 -0.00000 -0.00021 D121 3.13044 -0.00000 0.00000 -0.00000 -0.00000 3.13044 D122 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D123 -0.01003 -0.00000 0.00000 -0.00000 -0.00000 -0.01003 D124 -3.13907 -0.00000 0.00000 -0.00000 -0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000290 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-5.105562D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963047 7.943668 6.660943 2 9 0 -2.017631 10.800369 2.891127 3 9 0 2.343931 9.541037 -0.062674 4 8 0 1.107472 8.410680 4.434446 5 7 0 1.136142 11.165384 5.059629 6 7 0 2.178844 10.894599 5.869985 7 7 0 2.712402 12.542396 4.419273 8 7 0 -0.481838 7.355695 6.489843 9 7 0 3.710789 4.229999 12.044741 10 6 0 3.096920 11.744533 5.450732 11 6 0 1.473333 12.143699 4.199508 12 6 0 -0.086401 10.390980 5.135924 13 6 0 -0.045354 9.171870 4.179309 14 6 0 -1.329320 8.305112 4.363564 15 6 0 -1.300524 7.076313 3.444789 16 6 0 -1.461613 7.858347 5.796297 17 6 0 -2.194839 7.254287 8.033342 18 6 0 -0.875556 7.013310 7.768704 19 6 0 2.937355 4.702960 11.324597 20 6 0 0.107872 6.426483 8.697200 21 6 0 -0.142388 6.376800 10.074664 22 6 0 0.779891 5.809669 10.939793 23 6 0 1.975699 5.289829 10.430397 24 6 0 2.242065 5.342095 9.058062 25 6 0 1.310281 5.908302 8.200767 26 6 0 0.057529 9.665802 2.741239 27 6 0 1.171735 9.358333 1.961516 28 6 0 1.260270 9.850203 0.668264 29 6 0 0.278755 10.647973 0.102634 30 6 0 -0.837670 10.960969 0.871634 31 6 0 -0.925921 10.468048 2.162611 32 1 0 4.074869 11.795186 5.907734 33 1 0 0.791941 12.527179 3.452283 34 1 0 0.984178 7.984371 5.301531 35 1 0 -2.195667 8.924068 4.116264 36 1 0 -2.751490 7.048893 8.935547 37 1 0 -1.056068 6.799249 10.478830 38 1 0 0.585251 5.774276 12.005620 39 1 0 3.171124 4.938398 8.671755 40 1 0 1.505852 5.946570 7.135438 41 1 0 1.964095 8.743476 2.368314 42 1 0 0.391091 11.011743 -0.911547 43 1 0 -1.638651 11.580993 0.486645 44 1 0 -0.933323 11.037683 4.900440 45 1 0 -0.173314 10.049988 6.169141 46 1 0 -0.411201 6.478183 3.653673 47 1 0 -2.187136 6.460163 3.608854 48 1 0 -1.280093 7.382848 2.396577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823492 0.000000 3 F 8.713359 5.416095 0.000000 4 O 4.663101 4.225958 4.799024 0.000000 5 N 5.454082 3.844727 5.507745 2.824902 0.000000 6 N 5.981024 5.147124 6.087350 3.062428 1.348047 7 N 7.640949 5.267172 5.406642 4.432506 2.188793 8 N 2.555657 5.212984 7.462987 2.804204 4.379167 9 N 9.344340 12.640143 13.291535 9.064873 10.174486 10 C 7.254955 5.796693 5.984984 4.013142 2.081592 11 C 6.586379 3.962730 5.069318 3.758255 1.345587 12 C 4.073096 2.989375 5.801236 2.416401 1.449184 13 C 4.022427 2.863791 4.882559 1.404818 2.478910 14 C 2.842122 2.977944 5.883185 2.440107 3.839813 15 C 3.722893 3.832673 5.626652 2.925475 5.026485 16 C 1.734703 4.171890 7.186178 2.959714 4.269369 17 C 1.717227 6.248879 9.559034 5.019417 5.935915 18 C 2.539747 6.279882 8.836571 4.123387 5.350302 19 C 8.189419 11.526218 12.386649 8.035535 9.179167 20 C 3.984812 7.573581 9.562207 4.807006 6.061884 21 C 4.697306 8.642205 10.906869 6.124612 7.050940 22 C 6.072240 9.874931 11.722782 7.013708 7.961591 23 C 6.755949 10.156443 11.327529 6.815054 8.004509 24 C 6.293453 9.271939 10.041380 5.664039 7.149911 25 C 4.977459 7.949817 9.085684 4.526389 6.126498 26 C 5.239628 2.369810 3.620101 2.354711 2.964302 27 C 6.417345 3.621561 2.346225 2.649068 3.586782 28 C 7.575189 4.072907 1.343196 4.034812 4.585761 29 C 7.799613 3.615564 2.348954 4.945387 5.057137 30 C 6.865671 2.344451 3.607177 4.793870 4.634331 31 C 5.545933 1.353885 4.062410 3.678136 3.623685 32 H 8.058149 6.870817 6.612345 4.736127 3.122827 33 H 6.738250 3.345215 4.866276 4.243792 2.134601 34 H 4.174954 4.769775 5.748637 0.974052 3.193816 35 H 2.832922 2.247925 6.200977 3.357906 4.124850 36 H 2.453406 7.151723 10.636827 6.083253 6.861627 37 H 4.418429 8.631732 11.410552 6.619077 7.296345 38 H 6.772167 10.728960 12.764214 8.034053 8.809898 39 H 7.120608 9.731472 9.907511 5.854074 7.480907 40 H 4.917784 7.347685 8.089214 3.677757 5.628649 41 H 6.583547 4.512016 2.586519 2.261296 3.714072 42 H 8.832097 4.506323 2.587884 5.988186 6.019439 43 H 7.287395 2.556273 4.508229 5.759966 5.365108 44 H 4.097814 2.295514 6.132931 3.359039 2.079503 45 H 3.530023 3.835356 6.740258 2.708673 2.046900 46 H 4.207522 4.673691 5.548248 2.578859 5.132332 47 H 3.481102 4.402415 6.595640 3.916703 5.940373 48 H 4.618622 3.531004 4.882545 3.303001 5.218967 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470716 6.433685 0.000000 9 N 9.213650 11.324331 7.629219 0.000000 10 C 1.319479 1.359539 5.757531 10.016287 0.000000 11 C 2.201929 1.320056 5.656263 11.365761 2.088283 12 C 2.433889 3.602150 3.347002 10.005403 3.473434 13 C 3.282261 4.361565 2.971125 10.019766 4.255466 14 C 4.613237 5.856039 2.478040 10.050359 5.709916 15 C 5.706741 6.850640 3.165542 10.352484 6.719642 16 C 4.741011 6.423311 1.301393 8.886039 6.000173 17 C 6.087782 8.068867 2.308039 7.753326 7.405058 18 C 5.291398 7.393438 1.381204 6.860457 6.598335 19 C 8.286405 10.449443 6.488661 1.157800 9.171231 20 C 5.678567 7.904975 2.466499 5.386240 6.910543 21 C 6.593781 8.840127 3.731541 4.830831 7.790149 22 C 7.315500 9.569817 4.876906 3.508052 8.409579 23 C 7.228560 9.448602 5.082839 2.596128 8.229059 24 C 6.402978 8.578107 4.250880 3.509153 7.398298 25 C 5.572261 7.763816 2.869476 4.832730 6.694502 26 C 3.974792 4.258984 4.436164 11.377584 4.571692 27 C 4.318624 4.307259 5.220212 11.593878 4.644880 28 C 5.384464 4.840110 6.568737 12.923466 5.462029 29 C 6.077295 5.305172 7.225929 13.985105 6.143830 30 C 5.838432 5.262098 6.684975 13.814223 6.087948 31 C 4.854496 4.757398 5.348728 12.572542 5.350177 32 H 2.099379 2.151779 6.388389 9.748203 1.080648 33 H 3.230186 2.150226 6.131357 12.296064 3.149486 34 H 3.196842 4.953861 1.989101 8.185389 4.315641 35 H 5.108314 6.105182 3.321277 10.944462 6.143883 36 H 6.963858 8.968246 3.350659 7.705472 8.270240 37 H 6.962614 9.159876 4.068339 5.637025 8.184430 38 H 8.148819 10.386764 5.836382 3.486447 9.215150 39 H 6.656640 8.724380 4.893689 3.488567 7.530203 40 H 5.151434 7.234517 2.520583 5.648860 6.243885 41 H 4.115234 4.381574 4.989543 10.819226 4.448700 42 H 7.014197 6.012406 8.301161 14.995927 6.952487 43 H 6.635115 5.943191 7.431672 14.705210 6.862545 44 H 3.262833 3.973285 4.035726 10.906575 4.128597 45 H 2.517044 4.195413 2.730797 9.136805 3.752602 46 H 5.578987 6.864234 2.969660 9.615360 6.578052 47 H 6.621081 7.852121 3.465561 10.532015 7.696643 48 H 6.030025 6.830245 4.170465 11.310898 6.892778 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337451 1.550169 0.000000 14 C 4.755683 2.547985 1.560060 0.000000 15 C 5.826001 3.914211 2.550752 1.534577 0.000000 16 C 5.433957 2.956608 2.519084 1.506594 2.483368 17 C 7.215270 4.762287 4.811547 3.914158 4.678279 18 C 6.676625 4.354647 4.269939 3.670100 4.345205 19 C 10.405519 8.932879 8.939958 8.923900 9.256554 20 C 7.401369 5.332697 5.288853 4.937122 5.476649 21 C 8.389585 6.364584 6.525109 6.143603 6.766524 22 C 9.275357 7.444714 7.595366 7.343215 7.880838 23 C 9.276416 7.635800 7.630924 7.538007 7.919841 24 C 8.393945 6.804128 6.610726 6.600952 6.860487 25 C 7.410589 5.606994 5.353573 5.237969 5.549764 26 C 3.204844 2.506216 1.524008 2.531159 3.007448 27 C 3.585782 3.567371 2.536667 3.624139 3.676926 28 C 4.216065 4.697441 3.806866 4.769541 4.686281 29 C 4.522012 5.053059 4.347782 5.121565 5.140125 30 C 4.220703 4.367318 3.843092 4.414620 4.682511 31 C 3.565554 3.090522 2.553927 3.112108 3.645295 32 H 3.131690 4.459109 5.181261 6.615914 7.564966 33 H 1.081526 2.858230 3.533797 4.812071 5.838699 34 H 4.330559 2.639192 1.931184 2.516928 3.080896 35 H 4.882060 2.764152 2.165462 1.093078 2.160175 36 H 8.138565 5.719211 5.869583 4.950120 5.679303 37 H 8.625015 6.510562 6.806970 6.303869 7.043739 38 H 10.114030 8.304082 8.555258 8.274764 8.862239 39 H 8.648690 7.269403 6.960610 7.081615 7.203297 40 H 6.857488 5.126997 4.641929 4.613481 4.772102 41 H 3.893024 3.818177 2.738816 3.875535 3.820467 42 H 5.345602 6.097971 5.430693 6.173529 6.109569 43 H 4.877133 5.043947 4.688095 5.085035 5.399731 44 H 2.739812 1.091309 2.188556 2.812826 4.236297 45 H 3.312782 1.091497 2.178737 2.764245 4.187534 46 H 5.995621 4.196730 2.768770 2.164384 1.091919 47 H 6.786051 4.711300 3.502286 2.170086 1.092080 48 H 5.787712 4.240021 2.811283 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737537 6.609163 5.702664 0.000000 20 C 3.595657 2.535437 1.474314 4.228442 0.000000 21 C 4.715905 3.024819 2.502026 3.721409 1.400894 22 C 5.973021 4.402658 3.774264 2.455102 2.421011 23 C 6.315638 5.195994 4.264347 1.438329 2.790114 24 C 5.539663 4.938891 3.764966 2.455423 2.420930 25 C 4.155423 3.758400 2.487087 3.722705 1.400266 26 C 3.861097 6.236579 5.760362 10.324593 6.780059 27 C 4.887743 7.254509 6.588927 10.604583 7.422734 28 C 6.137823 8.539376 7.938890 11.952579 8.804186 29 C 6.574854 8.973957 8.562234 12.974736 9.576886 30 C 5.853877 8.177498 7.947013 12.754525 9.093684 31 C 4.505684 6.812041 6.585289 11.493612 7.752666 32 H 6.794391 8.027902 7.129955 8.996444 7.234719 33 H 5.689543 7.596733 7.198249 11.304624 8.074379 34 H 2.498513 4.254640 3.238597 7.131611 3.837381 35 H 2.120639 4.258130 4.328280 9.804372 5.703437 36 H 3.489110 1.079825 2.209506 6.601054 2.936010 37 H 4.817911 2.735739 2.724553 4.588810 2.160535 38 H 6.862120 5.069351 4.649797 2.672808 3.405716 39 H 6.185193 5.879155 4.636419 2.673509 3.405666 40 H 3.775452 4.026347 2.685157 4.598349 2.150295 41 H 4.926460 7.183799 6.342027 9.873601 6.990624 42 H 7.640131 10.040745 9.640468 14.000265 10.650486 43 H 6.487052 8.716787 8.629857 13.627485 9.850509 44 H 3.345121 5.071547 4.942252 9.817365 6.063220 45 H 2.569440 3.921448 3.503307 8.052682 4.427181 46 H 2.756639 4.792203 4.175580 8.556127 5.070432 47 H 2.695591 4.495196 4.396654 9.427664 5.582066 48 H 3.437608 5.711953 5.399996 10.231237 6.522188 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428475 1.398923 0.000000 25 C 2.416863 2.791650 2.407601 1.387000 0.000000 26 C 8.039691 9.088887 9.052716 7.960458 6.744971 27 C 8.742976 9.662092 9.429795 8.224156 7.130930 28 C 10.124838 11.048122 10.798523 9.574741 8.501746 29 C 10.856412 11.878736 11.758063 10.592763 9.439719 30 C 10.305037 11.424545 11.465027 10.395870 9.157474 31 C 8.941634 10.082124 10.177900 9.157443 7.889943 32 H 8.031654 8.485571 8.196382 7.411215 6.896111 33 H 9.086037 10.059220 10.122974 9.227841 8.162494 34 H 5.161030 6.046575 5.877835 4.761872 3.580778 35 H 6.797577 8.069323 8.395014 7.546215 6.170063 36 H 2.925186 4.245390 5.260722 5.278614 4.282386 37 H 1.084724 2.136002 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875115 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332242 9.136729 8.770690 7.509953 6.517913 42 H 11.935834 12.948630 12.801991 11.617406 10.484478 43 H 11.011473 12.183014 12.309365 11.289508 10.019146 44 H 7.008709 8.169518 8.490033 7.733604 6.498959 45 H 5.361565 6.453529 6.740599 6.028613 4.845835 46 H 6.427415 7.413040 7.282408 6.126821 4.895337 47 H 6.781935 7.935305 8.076653 7.110680 5.798460 48 H 7.826847 8.927764 8.917577 7.806770 6.524794 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540757 5.471660 6.257553 7.030346 7.084579 33 H 3.038490 3.522529 3.890539 3.874909 3.430509 34 H 3.200154 3.616441 5.002472 5.883956 5.639437 35 H 2.741852 4.021308 4.968896 5.020343 4.064572 36 H 7.287541 8.328404 9.606744 10.007803 9.164810 37 H 8.326316 9.168241 10.531901 11.147191 10.472145 38 H 10.062366 10.680517 12.066668 12.865766 12.364956 39 H 8.198405 8.280138 9.582957 10.695554 10.638782 40 H 5.936271 6.206547 7.557976 8.548058 8.358919 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166664 1.083613 44 H 2.743355 3.986071 4.912563 4.963865 4.030672 45 H 3.457080 4.471202 5.688122 6.112648 5.416165 46 H 3.348605 3.696531 4.803852 5.520241 5.293107 47 H 4.008416 4.732349 5.658980 5.992658 5.437893 48 H 2.668314 3.178566 3.940603 4.284066 3.914605 31 32 33 34 35 31 C 0.000000 32 H 6.387106 0.000000 33 H 2.975621 4.164453 0.000000 34 H 4.435081 4.943902 4.908541 0.000000 35 H 2.795155 7.125468 4.727481 3.521264 0.000000 36 H 7.803588 8.848397 8.522541 5.294942 5.201030 37 H 9.090463 8.495929 9.251847 5.689599 6.804100 38 H 11.009085 9.252729 10.899724 7.070252 8.938491 39 H 9.472685 7.447960 9.512781 5.041735 8.089530 40 H 7.147467 6.504876 7.574940 2.790697 5.628689 41 H 3.371744 5.127942 4.106744 3.184375 4.515702 42 H 3.388299 7.790160 4.636835 6.936791 6.027320 43 H 2.134360 7.878983 3.949436 6.557290 4.532511 44 H 2.796470 5.164343 2.700425 3.627727 2.583760 45 H 4.097984 4.600120 3.801251 2.521767 3.093851 46 H 4.290364 7.312737 6.170774 2.632701 3.062786 47 H 4.443583 8.541664 6.760776 3.904561 2.515624 48 H 3.114263 7.776410 5.645527 3.731958 2.484141 36 37 38 39 40 36 H 0.000000 37 H 2.306187 0.000000 38 H 4.709972 2.464870 0.000000 39 H 6.292943 4.959581 4.301173 0.000000 40 H 4.751892 4.297530 4.959422 2.479881 0.000000 41 H 8.260564 8.870280 10.178164 7.461159 5.546002 42 H 11.070016 12.230292 13.939941 11.681343 9.573538 43 H 9.652062 11.092711 13.090091 11.586804 9.265045 44 H 5.958042 7.006984 8.971795 8.262601 6.071591 45 H 4.827688 5.469915 7.274724 6.601264 4.537771 46 H 5.805244 6.863068 8.440582 6.354930 4.010036 47 H 5.388762 6.970715 8.869174 7.527262 5.132128 48 H 6.710787 8.106392 9.919713 8.072579 5.681654 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479965 5.961035 4.502694 0.000000 45 H 4.552118 7.167961 6.064812 1.778415 0.000000 46 H 3.525015 6.483677 6.129875 4.755637 4.375152 47 H 4.897466 6.913621 6.022618 4.918733 4.847411 48 H 3.518077 5.187043 4.626102 4.443804 4.750877 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361368 0.0722603 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9198731202 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000003 0.000019 -0.000022 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2612. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2902 917. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2612. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2200 1154. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 A.U. after 4 cycles NFock= 4 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 -0.000000034 -0.000003415 -0.000001452 2 9 -0.000001091 -0.000001386 -0.000000291 3 9 0.000001225 0.000003474 0.000001225 4 8 0.000000432 0.000001106 0.000000113 5 7 -0.000002185 0.000000490 0.000001074 6 7 -0.000002423 0.000001560 0.000001365 7 7 -0.000003148 0.000002026 0.000001804 8 7 0.000000531 -0.000000910 -0.000000712 9 7 0.000001225 0.000001203 0.000000203 10 6 -0.000003070 0.000002880 0.000002309 11 6 -0.000002916 0.000001871 0.000001752 12 6 -0.000001495 -0.000000008 0.000000417 13 6 -0.000000001 -0.000000321 0.000000083 14 6 0.000000711 -0.000001030 -0.000000741 15 6 0.000002052 -0.000000915 -0.000001114 16 6 0.000000719 -0.000002007 -0.000001031 17 6 0.000000126 -0.000003107 -0.000001358 18 6 0.000000389 -0.000001823 -0.000000860 19 6 0.000000960 0.000000807 -0.000000189 20 6 0.000000580 -0.000001097 -0.000000821 21 6 0.000000088 -0.000001868 -0.000000678 22 6 0.000000178 -0.000001132 -0.000000638 23 6 0.000001074 -0.000000011 -0.000000244 24 6 0.000001402 0.000000708 0.000000037 25 6 0.000001290 0.000000179 -0.000000340 26 6 0.000000121 0.000000478 0.000000213 27 6 0.000000603 0.000001765 0.000000672 28 6 0.000000946 0.000002206 0.000000496 29 6 0.000000258 0.000001469 0.000000660 30 6 -0.000000363 0.000000233 0.000000272 31 6 -0.000000365 -0.000000205 -0.000000096 32 1 -0.000003203 0.000003278 0.000002486 33 1 -0.000002873 0.000000988 0.000001305 34 1 0.000000458 0.000000674 0.000000075 35 1 0.000000262 -0.000001873 -0.000000956 36 1 -0.000000138 -0.000003787 -0.000001712 37 1 -0.000000484 -0.000002747 -0.000001060 38 1 -0.000000187 -0.000001656 -0.000000698 39 1 0.000001967 0.000001708 0.000000139 40 1 0.000001713 0.000000585 -0.000000255 41 1 0.000001088 0.000002371 0.000000763 42 1 0.000000365 0.000001882 0.000000734 43 1 -0.000000744 -0.000000385 0.000000072 44 1 -0.000002046 -0.000000993 0.000000240 45 1 -0.000001695 -0.000000720 0.000000217 46 1 0.000002697 -0.000000167 -0.000000854 47 1 0.000002692 -0.000001790 -0.000001632 48 1 0.000002308 -0.000000590 -0.000000995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003787 RMS 0.000001448 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 0.000000066 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= 6.37D-12 DEPred=-5.11D-11 R=-1.25D-01 Trust test=-1.25D-01 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04585 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-7.58354624D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21330455D-03 Quartic linear search produced a step of -0.61692. Iteration 1 RMS(Cart)= 0.00003064 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 0.00000 0.00000 3.27811 R2 3.24509 -0.00000 -0.00000 0.00000 -0.00000 3.24509 R3 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R4 2.53827 -0.00000 -0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 -0.00000 -0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 -0.00000 0.00000 -0.00000 0.00000 1.84069 R7 2.54744 -0.00000 -0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 0.00000 0.00000 0.00000 0.00000 2.54279 R9 2.73856 -0.00000 -0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R11 2.56916 -0.00000 -0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 -0.00000 -0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 -0.00000 -0.00000 -0.00000 -0.00000 2.45928 R14 2.61010 0.00000 0.00000 0.00000 0.00000 2.61010 R15 2.18792 0.00000 0.00000 -0.00000 0.00000 2.18792 R16 2.04213 -0.00000 -0.00000 -0.00000 -0.00000 2.04213 R17 2.04379 0.00000 -0.00000 0.00000 0.00000 2.04379 R18 2.92940 0.00000 0.00000 0.00000 0.00000 2.92940 R19 2.06227 -0.00000 -0.00000 0.00000 -0.00000 2.06227 R20 2.06263 0.00000 -0.00000 0.00000 -0.00000 2.06263 R21 2.94809 -0.00000 -0.00000 -0.00000 -0.00000 2.94808 R22 2.87996 0.00000 0.00000 0.00000 0.00000 2.87996 R23 2.89993 -0.00000 0.00000 0.00000 0.00000 2.89993 R24 2.84705 0.00000 0.00000 0.00000 0.00000 2.84705 R25 2.06562 -0.00000 0.00000 0.00000 0.00000 2.06562 R26 2.06343 0.00000 0.00000 0.00000 0.00000 2.06343 R27 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R28 2.06416 0.00000 -0.00000 0.00000 -0.00000 2.06416 R29 2.58320 0.00000 -0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 0.00000 0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 0.00000 0.00000 -0.00000 0.00000 2.78605 R32 2.71805 -0.00000 -0.00000 0.00000 -0.00000 2.71805 R33 2.64731 0.00000 0.00000 -0.00000 0.00000 2.64731 R34 2.64612 0.00000 0.00000 -0.00000 0.00000 2.64612 R35 2.61895 -0.00000 -0.00000 0.00000 -0.00000 2.61895 R36 2.04983 -0.00000 -0.00000 0.00000 -0.00000 2.04983 R37 2.64540 -0.00000 0.00000 0.00000 0.00000 2.64540 R38 2.04852 -0.00000 -0.00000 0.00000 -0.00000 2.04852 R39 2.64358 -0.00000 -0.00000 0.00000 -0.00000 2.64358 R40 2.62105 0.00000 0.00000 0.00000 0.00000 2.62105 R41 2.04872 -0.00000 -0.00000 0.00000 0.00000 2.04872 R42 2.04810 0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63477 -0.00000 -0.00000 -0.00000 -0.00000 2.63477 R44 2.63587 0.00000 0.00000 -0.00000 0.00000 2.63587 R45 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R46 2.04525 0.00000 0.00000 0.00000 0.00000 2.04525 R47 2.61831 -0.00000 -0.00000 -0.00000 -0.00000 2.61831 R48 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R49 2.04712 0.00000 0.00000 -0.00000 0.00000 2.04712 R50 2.61670 -0.00000 -0.00000 -0.00000 -0.00000 2.61669 R51 2.04773 -0.00000 -0.00000 0.00000 -0.00000 2.04773 A1 1.56220 0.00000 0.00000 0.00000 0.00000 1.56221 A2 1.87019 -0.00000 -0.00000 -0.00000 -0.00000 1.87019 A3 1.91396 0.00000 0.00000 -0.00000 0.00000 1.91396 A4 2.11010 0.00000 -0.00000 0.00000 0.00000 2.11010 A5 2.25696 -0.00000 0.00000 -0.00000 -0.00000 2.25696 A6 1.79034 -0.00000 0.00000 0.00000 0.00000 1.79034 A7 1.78701 0.00000 0.00000 -0.00000 0.00000 1.78701 A8 1.95473 0.00000 0.00000 0.00000 0.00000 1.95474 A9 2.00678 -0.00000 -0.00000 0.00000 -0.00000 2.00678 A10 2.12408 -0.00000 -0.00000 -0.00000 -0.00000 2.12408 A11 2.15231 0.00000 0.00000 0.00000 0.00000 2.15231 A12 1.92665 -0.00000 -0.00000 0.00000 -0.00000 1.92665 A13 2.14307 0.00000 -0.00000 -0.00000 -0.00000 2.14307 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94488 -0.00000 -0.00000 0.00000 0.00000 1.94488 A16 1.90357 -0.00000 0.00000 -0.00000 0.00000 1.90357 A17 1.85871 0.00000 -0.00000 0.00000 0.00000 1.85871 A18 1.93203 0.00000 0.00000 -0.00000 0.00000 1.93203 A19 1.91832 -0.00000 -0.00000 -0.00000 -0.00000 1.91832 A20 1.90455 -0.00000 0.00000 -0.00000 0.00000 1.90455 A21 1.91323 0.00000 0.00000 0.00000 0.00000 1.91323 A22 1.93146 -0.00000 0.00000 0.00000 0.00000 1.93146 A23 1.86668 -0.00000 -0.00000 -0.00000 -0.00000 1.86668 A24 1.92012 0.00000 -0.00000 -0.00000 -0.00000 1.92012 A25 1.90626 -0.00000 -0.00000 -0.00000 -0.00000 1.90626 A26 1.92525 -0.00000 -0.00000 0.00000 0.00000 1.92525 A27 1.93770 -0.00000 0.00000 0.00000 0.00000 1.93770 A28 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A29 1.88702 -0.00000 -0.00000 -0.00000 -0.00000 1.88702 A30 1.91087 -0.00000 -0.00000 0.00000 -0.00000 1.91087 A31 1.91011 0.00000 0.00000 0.00000 0.00000 1.91011 A32 1.88964 -0.00000 -0.00000 -0.00000 -0.00000 1.88964 A33 1.91705 -0.00000 -0.00000 -0.00000 -0.00000 1.91705 A34 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A35 1.92856 -0.00000 0.00000 0.00000 0.00000 1.92856 A36 1.90015 0.00000 0.00000 0.00000 0.00000 1.90015 A37 1.89871 0.00000 0.00000 -0.00000 0.00000 1.89871 A38 1.89408 0.00000 0.00000 0.00000 0.00000 1.89408 A39 1.98777 -0.00000 -0.00000 -0.00000 -0.00000 1.98777 A40 2.13580 -0.00000 -0.00000 -0.00000 -0.00000 2.13580 A41 2.15943 0.00000 0.00000 0.00000 0.00000 2.15943 A42 1.92602 -0.00000 0.00000 -0.00000 0.00000 1.92602 A43 2.11004 -0.00000 -0.00000 0.00000 -0.00000 2.11004 A44 2.24687 0.00000 0.00000 -0.00000 0.00000 2.24687 A45 1.99397 -0.00000 -0.00000 0.00000 -0.00000 1.99397 A46 2.08477 -0.00000 -0.00000 0.00000 0.00000 2.08477 A47 2.20435 0.00000 0.00000 -0.00000 0.00000 2.20435 A48 2.11087 0.00000 -0.00000 -0.00000 -0.00000 2.11087 A49 2.09071 0.00000 0.00000 -0.00000 0.00000 2.09072 A50 2.08160 -0.00000 -0.00000 0.00000 -0.00000 2.08159 A51 2.10532 0.00000 0.00000 -0.00000 0.00000 2.10532 A52 2.09789 0.00000 0.00000 -0.00000 0.00000 2.09789 A53 2.07982 -0.00000 -0.00000 0.00000 -0.00000 2.07982 A54 2.08665 0.00000 0.00000 -0.00000 0.00000 2.08665 A55 2.10323 -0.00000 -0.00000 0.00000 0.00000 2.10323 A56 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A57 2.09026 -0.00000 -0.00000 -0.00000 -0.00000 2.09026 A58 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A59 2.10104 0.00000 -0.00000 -0.00000 -0.00000 2.10104 A60 2.08711 0.00000 0.00000 0.00000 0.00000 2.08712 A61 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A62 2.10304 -0.00000 -0.00000 0.00000 -0.00000 2.10304 A63 2.10460 -0.00000 0.00000 -0.00000 0.00000 2.10460 A64 2.08331 0.00000 0.00000 0.00000 0.00000 2.08331 A65 2.09525 -0.00000 -0.00000 0.00000 -0.00000 2.09525 A66 2.10619 -0.00000 -0.00000 -0.00000 -0.00000 2.10619 A67 2.12969 0.00000 0.00000 0.00000 0.00000 2.12969 A68 2.04686 -0.00000 -0.00000 0.00000 -0.00000 2.04686 A69 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A70 2.09456 -0.00000 -0.00000 -0.00000 -0.00000 2.09456 A71 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A72 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 A73 2.07361 0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.14102 -0.00000 -0.00000 -0.00000 -0.00000 2.14102 A75 2.06273 0.00000 0.00000 0.00000 0.00000 2.06273 A76 2.09680 -0.00000 -0.00000 -0.00000 -0.00000 2.09680 A77 2.12366 -0.00000 -0.00000 0.00000 0.00000 2.12366 A78 2.07872 0.00000 -0.00000 0.00000 0.00000 2.07872 A79 2.12408 -0.00000 0.00000 0.00000 0.00000 2.12408 A80 2.08038 -0.00000 -0.00000 -0.00000 -0.00000 2.08038 A81 2.07886 0.00000 -0.00000 0.00000 -0.00000 2.07886 A82 2.05521 -0.00000 0.00000 0.00000 0.00000 2.05521 A83 2.14905 -0.00000 -0.00000 -0.00000 -0.00000 2.14905 A84 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 A85 3.14239 0.00000 0.00000 0.00000 0.00000 3.14239 D1 -0.00043 -0.00000 -0.00000 0.00000 0.00000 -0.00043 D2 3.12118 -0.00000 -0.00000 0.00000 -0.00000 3.12118 D3 0.00725 0.00000 0.00000 -0.00000 -0.00000 0.00725 D4 -3.11190 -0.00000 -0.00000 -0.00000 -0.00000 -3.11190 D5 1.22209 0.00000 -0.00000 -0.00000 -0.00001 1.22208 D6 -0.89883 -0.00000 -0.00000 -0.00000 -0.00001 -0.89883 D7 -2.99642 0.00000 -0.00000 -0.00000 -0.00001 -2.99643 D8 0.00661 -0.00000 -0.00000 -0.00000 -0.00000 0.00661 D9 3.08372 -0.00000 0.00000 0.00000 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0.00408 0.00000 0.00000 0.00000 0.00000 0.00408 D101 -3.11013 -0.00000 0.00000 0.00000 0.00000 -3.11013 D102 0.02546 -0.00000 0.00000 0.00000 0.00000 0.02546 D103 0.00023 0.00000 0.00000 -0.00000 0.00000 0.00023 D104 3.13583 0.00000 0.00000 -0.00000 -0.00000 3.13583 D105 -0.02050 0.00000 -0.00000 -0.00000 -0.00000 -0.02050 D106 3.10838 -0.00000 -0.00000 -0.00000 -0.00000 3.10838 D107 -3.13041 0.00000 -0.00000 0.00000 -0.00000 -3.13041 D108 -0.00154 -0.00000 -0.00000 0.00000 -0.00000 -0.00154 D109 3.14065 -0.00000 -0.00000 -0.00000 -0.00000 3.14065 D110 0.00121 0.00000 0.00000 -0.00000 0.00000 0.00121 D111 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D112 -3.13437 0.00000 0.00000 0.00000 0.00000 -3.13437 D113 -3.14079 0.00000 -0.00000 0.00000 0.00000 -3.14079 D114 -0.00006 0.00000 -0.00000 0.00000 0.00000 -0.00006 D115 -0.00135 -0.00000 -0.00000 0.00000 -0.00000 -0.00135 D116 3.13938 -0.00000 -0.00000 -0.00000 -0.00000 3.13938 D117 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D118 3.14050 -0.00000 0.00000 -0.00000 0.00000 3.14050 D119 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D120 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 D121 3.13044 -0.00000 0.00000 -0.00000 -0.00000 3.13044 D122 0.00140 0.00000 0.00000 -0.00000 0.00000 0.00140 D123 -0.01003 -0.00000 0.00000 -0.00000 0.00000 -0.01003 D124 -3.13907 0.00000 0.00000 -0.00000 0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.591488D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963063 7.943631 6.660935 2 9 0 -2.017625 10.800383 2.891132 3 9 0 2.343923 9.541020 -0.062677 4 8 0 1.107462 8.410666 4.434442 5 7 0 1.136157 11.165370 5.059630 6 7 0 2.178856 10.894581 5.869990 7 7 0 2.712429 12.542368 4.419272 8 7 0 -0.481843 7.355704 6.489846 9 7 0 3.710806 4.230043 12.044748 10 6 0 3.096938 11.744507 5.450736 11 6 0 1.473357 12.143680 4.199507 12 6 0 -0.086392 10.390976 5.135927 13 6 0 -0.045358 9.171867 4.179310 14 6 0 -1.329331 8.305122 4.363567 15 6 0 -1.300557 7.076329 3.444781 16 6 0 -1.461622 7.858344 5.796297 17 6 0 -2.194851 7.254253 8.033333 18 6 0 -0.875562 7.013301 7.768701 19 6 0 2.937369 4.702996 11.324602 20 6 0 0.107871 6.426486 8.697199 21 6 0 -0.142407 6.376765 10.074658 22 6 0 0.779877 5.809646 10.939790 23 6 0 1.975708 5.289853 10.430400 24 6 0 2.242093 5.342156 9.058070 25 6 0 1.310303 5.908353 8.200773 26 6 0 0.057526 9.665799 2.741240 27 6 0 1.171729 9.358323 1.961515 28 6 0 1.260266 9.850194 0.668263 29 6 0 0.278756 10.647973 0.102636 30 6 0 -0.837665 10.960976 0.871638 31 6 0 -0.925918 10.468054 2.162614 32 1 0 4.074886 11.795155 5.907739 33 1 0 0.791969 12.527161 3.452278 34 1 0 0.984167 7.984361 5.301529 35 1 0 -2.195672 8.924090 4.116278 36 1 0 -2.751505 7.048844 8.935533 37 1 0 -1.056106 6.799177 10.478820 38 1 0 0.585222 5.774225 12.005612 39 1 0 3.171169 4.938496 8.671768 40 1 0 1.505890 5.946648 7.135448 41 1 0 1.964085 8.743458 2.368311 42 1 0 0.391094 11.011744 -0.911544 43 1 0 -1.638641 11.581009 0.486652 44 1 0 -0.933309 11.037687 4.900445 45 1 0 -0.173305 10.049983 6.169143 46 1 0 -0.411231 6.478195 3.653646 47 1 0 -2.187167 6.460181 3.608857 48 1 0 -1.280143 7.382873 2.396572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823516 0.000000 3 F 8.713363 5.416095 0.000000 4 O 4.663107 4.225958 4.799022 0.000000 5 N 5.454116 3.844729 5.507743 2.824903 0.000000 6 N 5.981056 5.147127 6.087356 3.062436 1.348047 7 N 7.640984 5.267175 5.406639 4.432506 2.188793 8 N 2.555656 5.212982 7.462983 2.804197 4.379155 9 N 9.344340 12.640133 13.291522 9.064864 10.174451 10 C 7.254988 5.796697 5.984990 4.013149 2.081592 11 C 6.586415 3.962732 5.069313 3.758254 1.345588 12 C 4.073129 2.989377 5.801235 2.416402 1.449184 13 C 4.022441 2.863792 4.882559 1.404818 2.478910 14 C 2.842121 2.977943 5.883186 2.440107 3.839812 15 C 3.722873 3.832661 5.626650 2.925480 5.026486 16 C 1.734703 4.171896 7.186178 2.959713 4.269374 17 C 1.717227 6.248895 9.559035 5.019420 5.935938 18 C 2.539747 6.279887 8.836568 4.123384 5.350305 19 C 8.189420 11.526209 12.386636 8.035525 9.179134 20 C 3.984813 7.573581 9.562200 4.807000 6.061873 21 C 4.697305 8.642215 10.906874 6.124619 7.050955 22 C 6.072239 9.874936 11.722784 7.013712 7.961595 23 C 6.755950 10.156437 11.327518 6.815045 8.004481 24 C 6.293454 9.271923 10.041357 5.664016 7.149855 25 C 4.977461 7.949802 9.085661 4.526363 6.126446 26 C 5.239640 2.369810 3.620101 2.354710 2.964303 27 C 6.417352 3.621561 2.346225 2.649066 3.586782 28 C 7.575197 4.072908 1.343195 4.034811 4.585760 29 C 7.799625 3.615565 2.348954 4.945386 5.057136 30 C 6.865686 2.344451 3.607177 4.793869 4.634332 31 C 5.545950 1.353885 4.062410 3.678136 3.623686 32 H 8.058180 6.870821 6.612354 4.736136 3.122827 33 H 6.738286 3.345215 4.866262 4.243786 2.134601 34 H 4.174957 4.769774 5.748637 0.974052 3.193811 35 H 2.832926 2.247924 6.200983 3.357905 4.124844 36 H 2.453405 7.151742 10.636828 6.083256 6.861656 37 H 4.418428 8.631754 11.410568 6.619096 7.296388 38 H 6.772165 10.728971 12.764222 8.034063 8.809917 39 H 7.120610 9.731447 9.907476 5.854040 7.480827 40 H 4.917788 7.347661 8.089178 3.677711 5.628568 41 H 6.583550 4.512016 2.586519 2.261294 3.714070 42 H 8.832108 4.506323 2.587884 5.988185 6.019439 43 H 7.287413 2.556273 4.508229 5.759966 5.365109 44 H 4.097854 2.295516 6.132931 3.359039 2.079503 45 H 3.530060 3.835358 6.740256 2.708674 2.046900 46 H 4.207509 4.673675 5.548227 2.578859 5.132330 47 H 3.481065 4.402412 6.595643 3.916703 5.940373 48 H 4.618600 3.530984 4.882556 3.303018 5.218972 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470704 6.433672 0.000000 9 N 9.213608 11.324283 7.629220 0.000000 10 C 1.319479 1.359539 5.757518 10.016237 0.000000 11 C 2.201929 1.320056 5.656251 11.365722 2.088283 12 C 2.433889 3.602149 3.346992 10.005379 3.473433 13 C 3.282266 4.361565 2.971119 10.019756 4.255470 14 C 4.613240 5.856038 2.478042 10.050362 5.709918 15 C 5.706750 6.850640 3.165558 10.352513 6.719650 16 C 4.741017 6.423315 1.301393 8.886040 6.000179 17 C 6.087804 8.068891 2.308038 7.753327 7.405081 18 C 5.291399 7.393439 1.381205 6.860457 6.598336 19 C 8.286365 10.449399 6.488662 1.157800 9.171185 20 C 5.678553 7.904960 2.466499 5.386241 6.910528 21 C 6.593797 8.840144 3.731544 4.830830 7.790165 22 C 7.315502 9.569820 4.876908 3.508051 8.409582 23 C 7.228526 9.448566 5.082840 2.596128 8.229020 24 C 6.402911 8.578037 4.250879 3.509153 7.398224 25 C 5.572199 7.763754 2.869475 4.832730 6.694436 26 C 3.974798 4.258984 4.436159 11.377573 4.571698 27 C 4.318630 4.307258 5.220207 11.593867 4.644886 28 C 5.384470 4.840108 6.568733 12.923453 5.462035 29 C 6.077299 5.305171 7.225926 13.985093 6.143835 30 C 5.838435 5.262098 6.684973 13.814211 6.087952 31 C 4.854500 4.757399 5.348725 12.572532 5.350181 32 H 2.099379 2.151779 6.388377 9.748146 1.080648 33 H 3.230186 2.150226 6.131345 12.296028 3.149486 34 H 3.196843 4.953856 1.989094 8.185381 4.315641 35 H 5.108310 6.105178 3.321275 10.944459 6.143879 36 H 6.963886 8.968277 3.350659 7.705473 8.270269 37 H 6.962659 9.159925 4.068343 5.637024 8.184479 38 H 8.148839 10.386786 5.836384 3.486446 9.215172 39 H 6.656545 8.724279 4.893688 3.488568 7.530097 40 H 5.151340 7.234423 2.520580 5.648859 6.243786 41 H 4.115241 4.381572 4.989537 10.819214 4.448707 42 H 7.014201 6.012404 8.301158 14.995915 6.952491 43 H 6.635118 5.943191 7.431670 14.705198 6.862548 44 H 3.262831 3.973285 4.035718 10.906552 4.128596 45 H 2.517042 4.195413 2.730785 9.136780 3.752601 46 H 5.578996 6.864228 2.969687 9.615403 6.578056 47 H 6.621086 7.852122 3.465572 10.532040 7.696648 48 H 6.030041 6.830251 4.170481 11.310933 6.892794 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337450 1.550170 0.000000 14 C 4.755681 2.547984 1.560059 0.000000 15 C 5.825998 3.914211 2.550752 1.534577 0.000000 16 C 5.433962 2.956615 2.519086 1.506595 2.483368 17 C 7.215294 4.762310 4.811555 3.914158 4.678272 18 C 6.676628 4.354650 4.269939 3.670102 4.345213 19 C 10.405483 8.932858 8.939948 8.923903 9.256581 20 C 7.401358 5.332690 5.288849 4.937123 5.476665 21 C 8.389601 6.364597 6.525117 6.143607 6.766533 22 C 9.275361 7.444719 7.595369 7.343219 7.880853 23 C 9.276386 7.635782 7.630916 7.538010 7.919866 24 C 8.393886 6.804089 6.610705 6.600954 6.860520 25 C 7.410535 5.606956 5.353551 5.237969 5.549794 26 C 3.204842 2.506216 1.524008 2.531158 3.007443 27 C 3.585778 3.567370 2.536667 3.624139 3.676924 28 C 4.216061 4.697441 3.806866 4.769542 4.686277 29 C 4.522009 5.053058 4.347782 5.121566 5.140117 30 C 4.220702 4.367318 3.843092 4.414620 4.682502 31 C 3.565553 3.090523 2.553928 3.112107 3.645286 32 H 3.131690 4.459109 5.181266 6.615917 7.564976 33 H 1.081526 2.858230 3.533793 4.812066 5.838689 34 H 4.330553 2.639188 1.931183 2.516929 3.080908 35 H 4.882055 2.764146 2.165460 1.093078 2.160176 36 H 8.138596 5.719238 5.869593 4.950120 5.679293 37 H 8.625060 6.510597 6.806989 6.303875 7.043740 38 H 10.114050 8.304097 8.555268 8.274769 8.862249 39 H 8.648605 7.269348 6.960579 7.081615 7.203336 40 H 6.857406 5.126939 4.641892 4.613480 4.772142 41 H 3.893020 3.818176 2.738815 3.875535 3.820470 42 H 5.345598 6.097971 5.430693 6.173530 6.109562 43 H 4.877133 5.043948 4.688095 5.085035 5.399719 44 H 2.739813 1.091309 2.188556 2.812825 4.236294 45 H 3.312783 1.091497 2.178737 2.764243 4.187536 46 H 5.995611 4.196728 2.768764 2.164384 1.091919 47 H 6.786049 4.711300 3.502286 2.170087 1.092080 48 H 5.787713 4.240022 2.811289 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737538 6.609163 5.702665 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715907 3.024817 2.502026 3.721409 1.400894 22 C 5.973022 4.402656 3.774264 2.455102 2.421011 23 C 6.315639 5.195994 4.264347 1.438329 2.790114 24 C 5.539663 4.938893 3.764966 2.455422 2.420930 25 C 4.155423 3.758402 2.487088 3.722705 1.400266 26 C 3.861099 6.236587 5.760362 10.324583 6.780055 27 C 4.887743 7.254512 6.588926 10.604572 7.422729 28 C 6.137823 8.539380 7.938888 11.952568 8.804181 29 C 6.574856 8.973964 8.562234 12.974725 9.576882 30 C 5.853881 8.177508 7.947016 12.754515 9.093682 31 C 4.505687 6.812052 6.585292 11.493602 7.752663 32 H 6.794396 8.027923 7.129954 8.996392 7.234702 33 H 5.689548 7.596757 7.198251 11.304591 8.074369 34 H 2.498512 4.254641 3.238594 7.131603 3.837375 35 H 2.120639 4.258131 4.328279 9.804370 5.703435 36 H 3.489110 1.079825 2.209507 6.601056 2.936011 37 H 4.817914 2.735734 2.724553 4.588809 2.160536 38 H 6.862122 5.069348 4.649797 2.672808 3.405717 39 H 6.185192 5.879158 4.636420 2.673509 3.405666 40 H 3.775451 4.026352 2.685158 4.598349 2.150295 41 H 4.926457 7.183798 6.342023 9.873589 6.990617 42 H 7.640133 10.040751 9.640468 14.000253 10.650482 43 H 6.487057 8.716799 8.629860 13.627475 9.850507 44 H 3.345129 5.071573 4.942257 9.817344 6.063214 45 H 2.569446 3.921474 3.503311 8.052659 4.427173 46 H 2.756644 4.792205 4.175599 8.556169 5.070461 47 H 2.695584 4.495175 4.396653 9.427687 5.582075 48 H 3.437607 5.711945 5.400004 10.231269 6.522206 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428474 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039698 9.088891 9.052708 7.960438 6.744951 27 C 8.742982 9.662094 9.429785 8.224133 7.130907 28 C 10.124844 11.048125 10.798513 9.574719 8.501725 29 C 10.856419 11.878739 11.758053 10.592742 9.439699 30 C 10.305045 11.424549 11.465018 10.395851 9.157456 31 C 8.941643 10.082128 10.177892 9.157425 7.889925 32 H 8.031670 8.485572 8.196339 7.411134 6.896040 33 H 9.086053 10.059224 10.122947 9.227787 8.162445 34 H 5.161037 6.046578 5.877827 4.761851 3.580753 35 H 6.797577 8.069322 8.395012 7.546212 6.170059 36 H 2.925181 4.245387 5.260724 5.278619 4.282392 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332247 9.136731 8.770679 7.509928 6.517888 42 H 11.935841 12.948633 12.801982 11.617385 10.484459 43 H 11.011482 12.183019 12.309358 11.289490 10.019130 44 H 7.008723 8.169523 8.490016 7.733569 6.498925 45 H 5.361579 6.453533 6.740579 6.028572 4.845794 46 H 6.427438 7.413069 7.282447 6.126869 4.895382 47 H 6.781931 7.935308 8.076673 7.110714 5.798492 48 H 7.826858 8.927782 8.917606 7.806807 6.524828 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540763 5.471669 6.257561 7.030352 7.084584 33 H 3.038482 3.522518 3.890527 3.874899 3.430502 34 H 3.200153 3.616441 5.002471 5.883955 5.639437 35 H 2.741854 4.021312 4.968902 5.020348 4.064576 36 H 7.287550 8.328408 9.606749 10.007812 9.164823 37 H 8.326335 9.168258 10.531919 11.147210 10.472165 38 H 10.062376 10.680526 12.066677 12.865776 12.364966 39 H 8.198374 8.280104 9.582923 10.695523 10.638752 40 H 5.936237 6.206510 7.557942 8.548027 8.358891 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874755 3.381178 2.166665 1.083613 44 H 2.743355 3.986071 4.912563 4.963865 4.030672 45 H 3.457080 4.471201 5.688121 6.112648 5.416165 46 H 3.348587 3.696512 4.803830 5.520217 5.293084 47 H 4.008416 4.732351 5.658982 5.992660 5.437893 48 H 2.668315 3.178577 3.940609 4.284062 3.914592 31 32 33 34 35 31 C 0.000000 32 H 6.387112 0.000000 33 H 2.975616 4.164453 0.000000 34 H 4.435081 4.943904 4.908533 0.000000 35 H 2.795157 7.125465 4.727475 3.521262 0.000000 36 H 7.803602 8.848425 8.522573 5.294943 5.201031 37 H 9.090483 8.495979 9.251890 5.689615 6.804102 38 H 11.009095 9.252751 10.899744 7.070261 8.938491 39 H 9.472656 7.447841 9.512703 5.041705 8.089526 40 H 7.147439 6.504771 7.574865 2.790650 5.628686 41 H 3.371744 5.127952 4.106732 3.184374 4.515705 42 H 3.388299 7.790166 4.636824 6.936790 6.027326 43 H 2.134360 7.878987 3.949432 6.557289 4.532515 44 H 2.796472 5.164341 2.700427 3.627724 2.583752 45 H 4.097985 4.600118 3.801253 2.521763 3.093842 46 H 4.290344 7.312746 6.170756 2.632716 3.062786 47 H 4.443582 8.541670 6.760771 3.904565 2.515630 48 H 3.114250 7.776430 5.645517 3.731979 2.484136 36 37 38 39 40 36 H 0.000000 37 H 2.306175 0.000000 38 H 4.709967 2.464869 0.000000 39 H 6.292949 4.959580 4.301173 0.000000 40 H 4.751900 4.297531 4.959421 2.479880 0.000000 41 H 8.260564 8.870296 10.178172 7.461123 5.545961 42 H 11.070024 12.230311 13.939951 11.681311 9.573508 43 H 9.652077 11.092731 13.090101 11.586776 9.265019 44 H 5.958074 7.007019 8.971809 8.262551 6.071541 45 H 4.827718 5.469954 7.274740 6.601208 4.537709 46 H 5.805244 6.863083 8.440607 6.354984 4.010093 47 H 5.388737 6.970697 8.869170 7.527308 5.132176 48 H 6.710775 8.106395 9.919728 8.072623 5.681696 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529593 0.000000 44 H 4.479964 5.961035 4.502695 0.000000 45 H 4.552117 7.167961 6.064813 1.778415 0.000000 46 H 3.525000 6.483652 6.129852 4.755632 4.375157 47 H 4.897469 6.913623 6.022618 4.918732 4.847410 48 H 3.518096 5.187038 4.626084 4.443798 4.750880 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361362 0.0722606 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9199400221 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000037 0.000010 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. B after Tr= 0.000013 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1481. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1106 588. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1481. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 2397 2226. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 A.U. after 3 cycles NFock= 3 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 0.000000081 -0.000003313 -0.000001509 2 9 -0.000001000 -0.000001403 -0.000000320 3 9 0.000001357 0.000003414 0.000001105 4 8 0.000000569 0.000001032 0.000000237 5 7 -0.000002288 0.000000930 0.000001052 6 7 -0.000002233 0.000001481 0.000001436 7 7 -0.000003322 0.000002510 0.000002192 8 7 0.000000641 -0.000001022 -0.000000696 9 7 0.000001279 0.000001239 0.000000235 10 6 -0.000002935 0.000002502 0.000002043 11 6 -0.000002811 0.000001481 0.000001487 12 6 -0.000001664 -0.000000334 0.000000361 13 6 -0.000000096 0.000000013 0.000000025 14 6 0.000000603 -0.000001214 -0.000000708 15 6 0.000002213 -0.000000915 -0.000001106 16 6 0.000000527 -0.000001680 -0.000000977 17 6 0.000000092 -0.000003161 -0.000001498 18 6 0.000000400 -0.000001762 -0.000000783 19 6 0.000000837 0.000000791 -0.000000270 20 6 0.000000573 -0.000001149 -0.000000748 21 6 0.000000118 -0.000001723 -0.000000740 22 6 0.000000369 -0.000001203 -0.000000626 23 6 0.000000998 0.000000065 -0.000000205 24 6 0.000001431 0.000000687 0.000000047 25 6 0.000001278 0.000000004 -0.000000326 26 6 0.000000088 0.000000511 0.000000232 27 6 0.000000676 0.000001768 0.000000582 28 6 0.000000743 0.000002239 0.000000787 29 6 0.000000282 0.000001484 0.000000602 30 6 -0.000000343 0.000000265 0.000000201 31 6 -0.000000454 -0.000000194 0.000000040 32 1 -0.000003188 0.000003291 0.000002484 33 1 -0.000002857 0.000001005 0.000001385 34 1 0.000000528 0.000000623 0.000000137 35 1 0.000000163 -0.000002003 -0.000000944 36 1 -0.000000107 -0.000003841 -0.000001712 37 1 -0.000000485 -0.000002698 -0.000001058 38 1 -0.000000184 -0.000001599 -0.000000720 39 1 0.000001923 0.000001682 0.000000127 40 1 0.000001676 0.000000567 -0.000000278 41 1 0.000001066 0.000002367 0.000000722 42 1 0.000000346 0.000001890 0.000000737 43 1 -0.000000741 -0.000000373 0.000000058 44 1 -0.000002064 -0.000001014 0.000000191 45 1 -0.000001690 -0.000000671 0.000000229 46 1 0.000002623 -0.000000189 -0.000000865 47 1 0.000002656 -0.000001780 -0.000001664 48 1 0.000002328 -0.000000601 -0.000000981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003841 RMS 0.000001442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000287 RMS 0.000000065 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= 1.55D-11 DEPred=-1.59D-11 R=-9.72D-01 Trust test=-9.72D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04585 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-9.68116275D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21330448D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002713 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 -0.00000 0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 -0.00000 0.00000 0.00000 0.00000 3.24509 R3 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 -0.00000 0.00000 0.00000 0.00000 2.65472 R6 1.84069 0.00000 0.00000 0.00000 0.00000 1.84069 R7 2.54744 0.00000 0.00000 0.00000 0.00000 2.54744 R8 2.54279 0.00000 0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 -0.00000 0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R12 2.49454 -0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 0.00000 0.00000 0.00000 0.00000 2.45928 R14 2.61010 0.00000 0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 -0.00000 0.00000 0.00000 0.00000 2.04213 R17 2.04379 -0.00000 0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 -0.00000 0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 -0.00000 0.00000 -0.00000 -0.00000 2.06227 R20 2.06263 0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.94808 -0.00000 0.00000 0.00000 0.00000 2.94809 R22 2.87996 0.00000 0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 0.00000 0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 -0.00000 0.00000 -0.00000 -0.00000 2.84705 R25 2.06562 -0.00000 0.00000 0.00000 0.00000 2.06562 R26 2.06343 0.00000 0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 -0.00000 0.00000 0.00000 0.00000 2.06373 R28 2.06416 -0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58320 -0.00000 0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R31 2.78605 0.00000 0.00000 0.00000 0.00000 2.78605 R32 2.71805 -0.00000 0.00000 -0.00000 -0.00000 2.71805 R33 2.64731 0.00000 0.00000 -0.00000 -0.00000 2.64731 R34 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R35 2.61895 -0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R37 2.64540 -0.00000 0.00000 -0.00000 -0.00000 2.64540 R38 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 R39 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R40 2.62105 -0.00000 0.00000 -0.00000 -0.00000 2.62105 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63477 0.00000 0.00000 0.00000 0.00000 2.63477 R44 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R45 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R46 2.04525 -0.00000 0.00000 -0.00000 -0.00000 2.04525 R47 2.61831 -0.00000 0.00000 0.00000 0.00000 2.61831 R48 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R49 2.04712 0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61669 0.00000 0.00000 0.00000 0.00000 2.61670 R51 2.04773 -0.00000 0.00000 0.00000 0.00000 2.04773 A1 1.56221 0.00000 0.00000 -0.00000 -0.00000 1.56221 A2 1.87019 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.829699D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963060 7.943625 6.660926 2 9 0 -2.017621 10.800386 2.891143 3 9 0 2.343922 9.541037 -0.062679 4 8 0 1.107469 8.410659 4.434435 5 7 0 1.136155 11.165367 5.059630 6 7 0 2.178869 10.894571 5.869967 7 7 0 2.712403 12.542392 4.419273 8 7 0 -0.481841 7.355693 6.489842 9 7 0 3.710798 4.230055 12.044763 10 6 0 3.096937 11.744513 5.450714 11 6 0 1.473332 12.143696 4.199520 12 6 0 -0.086388 10.390963 5.135933 13 6 0 -0.045353 9.171860 4.179308 14 6 0 -1.329324 8.305111 4.363561 15 6 0 -1.300542 7.076319 3.444775 16 6 0 -1.461618 7.858334 5.796291 17 6 0 -2.194852 7.254245 8.033326 18 6 0 -0.875563 7.013293 7.768697 19 6 0 2.937362 4.703003 11.324612 20 6 0 0.107868 6.426480 8.697198 21 6 0 -0.142393 6.376804 10.074662 22 6 0 0.779890 5.809688 10.939797 23 6 0 1.975702 5.289854 10.430407 24 6 0 2.242070 5.342113 9.058072 25 6 0 1.310282 5.908305 8.200771 26 6 0 0.057530 9.665802 2.741241 27 6 0 1.171731 9.358329 1.961513 28 6 0 1.260266 9.850208 0.668264 29 6 0 0.278757 10.647991 0.102643 30 6 0 -0.837663 10.960991 0.871649 31 6 0 -0.925915 10.468061 2.162622 32 1 0 4.074892 11.795160 5.907703 33 1 0 0.791928 12.527186 3.452310 34 1 0 0.984177 7.984352 5.301521 35 1 0 -2.195666 8.924076 4.116269 36 1 0 -2.751507 7.048835 8.935525 37 1 0 -1.056077 6.799251 10.478824 38 1 0 0.585249 5.774303 12.005624 39 1 0 3.171133 4.938420 8.671768 40 1 0 1.505855 5.946567 7.135442 41 1 0 1.964087 8.743461 2.368303 42 1 0 0.391093 11.011768 -0.911535 43 1 0 -1.638639 11.581026 0.486667 44 1 0 -0.933311 11.037670 4.900461 45 1 0 -0.173291 10.049964 6.169148 46 1 0 -0.411220 6.478183 3.653649 47 1 0 -2.187156 6.460172 3.608841 48 1 0 -1.280116 7.382863 2.396566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823505 0.000000 3 F 8.713361 5.416095 0.000000 4 O 4.663109 4.225959 4.799022 0.000000 5 N 5.454111 3.844716 5.507740 2.824908 0.000000 6 N 5.981064 5.147114 6.087331 3.062428 1.348047 7 N 7.640978 5.267152 5.406644 4.432523 2.188793 8 N 2.555657 5.212980 7.462989 2.804203 4.379159 9 N 9.344339 12.640125 13.291540 9.064869 10.174449 10 C 7.254993 5.796678 5.984968 4.013151 2.081591 11 C 6.586402 3.962711 5.069329 3.758271 1.345587 12 C 4.073120 2.989375 5.801237 2.416402 1.449184 13 C 4.022438 2.863792 4.882559 1.404818 2.478910 14 C 2.842121 2.977946 5.883184 2.440107 3.839813 15 C 3.722877 3.832674 5.626650 2.925476 5.026486 16 C 1.734703 4.171893 7.186178 2.959716 4.269375 17 C 1.717227 6.248885 9.559037 5.019425 5.935937 18 C 2.539747 6.279880 8.836573 4.123390 5.350305 19 C 8.189418 11.526202 12.386652 8.035531 9.179134 20 C 3.984812 7.573574 9.562210 4.807007 6.061875 21 C 4.697305 8.642193 10.906871 6.124613 7.050926 22 C 6.072239 9.874915 11.722784 7.013707 7.961569 23 C 6.755949 10.156430 11.327533 6.815051 8.004482 24 C 6.293453 9.271931 10.041386 5.664037 7.149886 25 C 4.977459 7.949813 9.085690 4.526388 6.126482 26 C 5.239636 2.369810 3.620101 2.354711 2.964297 27 C 6.417349 3.621561 2.346225 2.649066 3.586779 28 C 7.575193 4.072907 1.343195 4.034810 4.585755 29 C 7.799619 3.615564 2.348954 4.945386 5.057127 30 C 6.865678 2.344451 3.607177 4.793869 4.634319 31 C 5.545942 1.353885 4.062410 3.678136 3.623675 32 H 8.058191 6.870802 6.612321 4.736134 3.122827 33 H 6.738263 3.345192 4.866304 4.243810 2.134601 34 H 4.174963 4.769775 5.748637 0.974052 3.193817 35 H 2.832924 2.247926 6.200977 3.357905 4.124845 36 H 2.453406 7.151732 10.636830 6.083261 6.861655 37 H 4.418429 8.631717 11.410551 6.619078 7.296335 38 H 6.772166 10.728941 12.764214 8.034051 8.809875 39 H 7.120608 9.731466 9.907520 5.854071 7.480879 40 H 4.917785 7.347687 8.089222 3.677757 5.628636 41 H 6.583549 4.512016 2.586519 2.261294 3.714073 42 H 8.832101 4.506323 2.587884 5.988185 6.019429 43 H 7.287403 2.556273 4.508229 5.759966 5.365095 44 H 4.097832 2.295515 6.132938 3.359039 2.079502 45 H 3.530059 3.835361 6.740255 2.708670 2.046900 46 H 4.207508 4.673690 5.548241 2.578858 5.132334 47 H 3.481075 4.402418 6.595639 3.916702 5.940374 48 H 4.618606 3.531003 4.882546 3.303004 5.218967 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470713 6.433684 0.000000 9 N 9.213613 11.324302 7.629219 0.000000 10 C 1.319479 1.359539 5.757532 10.016256 0.000000 11 C 2.201929 1.320056 5.656257 11.365729 2.088283 12 C 2.433889 3.602149 3.346986 10.005366 3.473434 13 C 3.282258 4.361569 2.971119 10.019754 4.255467 14 C 4.613239 5.856041 2.478042 10.050362 5.709919 15 C 5.706742 6.850645 3.165557 10.352513 6.719646 16 C 4.741024 6.423319 1.301393 8.886039 6.000186 17 C 6.087818 8.068893 2.308039 7.753325 7.405094 18 C 5.291412 7.393448 1.381205 6.860456 6.598351 19 C 8.286373 10.449418 6.488661 1.157800 9.171205 20 C 5.678566 7.904975 2.466499 5.386239 6.910548 21 C 6.593780 8.840122 3.731539 4.830829 7.790151 22 C 7.315487 9.569804 4.876905 3.508050 8.409571 23 C 7.228536 9.448585 5.082840 2.596128 8.229041 24 C 6.402952 8.578093 4.250882 3.509153 7.398280 25 C 5.572246 7.763812 2.869480 4.832730 6.694495 26 C 3.974781 4.258980 4.436161 11.377575 4.571682 27 C 4.318609 4.307263 5.220212 11.593877 4.644870 28 C 5.384445 4.840106 6.568737 12.923465 5.462012 29 C 6.077274 5.305156 7.225929 13.985101 6.143807 30 C 5.838413 5.262076 6.684974 13.814213 6.087924 31 C 4.854482 4.757381 5.348725 12.572530 5.350160 32 H 2.099379 2.151779 6.388394 9.748174 1.080648 33 H 3.230186 2.150226 6.131348 12.296033 3.149486 34 H 3.196841 4.953872 1.989102 8.185384 4.315648 35 H 5.108314 6.105176 3.321276 10.944458 6.143880 36 H 6.963902 8.968278 3.350659 7.705470 8.270284 37 H 6.962620 9.159872 4.068335 5.637023 8.184438 38 H 8.148806 10.386747 5.836379 3.486444 9.215141 39 H 6.656606 8.724364 4.893693 3.488568 7.530179 40 H 5.151419 7.234517 2.520589 5.648860 6.243879 41 H 4.115222 4.381590 4.989543 10.819228 4.448698 42 H 7.014175 6.012388 8.301161 14.995924 6.952461 43 H 6.635097 5.943163 7.431670 14.705197 6.862519 44 H 3.262834 3.973281 4.035704 10.906531 4.128596 45 H 2.517047 4.195413 2.730777 9.136758 3.752604 46 H 5.578989 6.864243 2.969680 9.615399 6.578058 47 H 6.621084 7.852125 3.465577 10.532049 7.696648 48 H 6.030024 6.830248 4.170478 11.310929 6.892779 11 12 13 14 15 11 C 0.000000 12 C 2.526196 0.000000 13 C 3.337457 1.550170 0.000000 14 C 4.755683 2.547985 1.560060 0.000000 15 C 5.826004 3.914211 2.550752 1.534577 0.000000 16 C 5.433961 2.956610 2.519086 1.506594 2.483369 17 C 7.215287 4.762301 4.811554 3.914158 4.678273 18 C 6.676628 4.354641 4.269938 3.670101 4.345213 19 C 10.405491 8.932844 8.939946 8.923902 9.256580 20 C 7.401362 5.332680 5.288849 4.937123 5.476665 21 C 8.389571 6.364563 6.525102 6.143602 6.766537 22 C 9.275336 7.444687 7.595356 7.343214 7.880856 23 C 9.276393 7.635770 7.630915 7.538009 7.919865 24 C 8.393927 6.804100 6.610719 6.600958 6.860515 25 C 7.410580 5.606972 5.353569 5.237974 5.549788 26 C 3.204845 2.506216 1.524008 2.531159 3.007448 27 C 3.585792 3.567371 2.536667 3.624138 3.676924 28 C 4.216070 4.697442 3.806866 4.769541 4.686280 29 C 4.522006 5.053058 4.347782 5.121566 5.140124 30 C 4.220689 4.367318 3.843092 4.414621 4.682512 31 C 3.565541 3.090521 2.553928 3.112109 3.645295 32 H 3.131690 4.459109 5.181261 6.615918 7.564970 33 H 1.081526 2.858229 3.533805 4.812069 5.838702 34 H 4.330568 2.639186 1.931183 2.516931 3.080904 35 H 4.882052 2.764150 2.165461 1.093078 2.160175 36 H 8.138588 5.719229 5.869592 4.950120 5.679295 37 H 8.625002 6.510543 6.806962 6.303865 7.043746 38 H 10.114006 8.304053 8.555248 8.274762 8.862255 39 H 8.648672 7.269374 6.960603 7.081622 7.203328 40 H 6.857485 5.126981 4.641927 4.613490 4.772130 41 H 3.893044 3.818178 2.738816 3.875533 3.820465 42 H 5.345595 6.097971 5.430693 6.173530 6.109569 43 H 4.877113 5.043947 4.688095 5.085037 5.399731 44 H 2.739807 1.091309 2.188556 2.812821 4.236293 45 H 3.312781 1.091497 2.178737 2.764248 4.187537 46 H 5.995628 4.196729 2.768768 2.164384 1.091919 47 H 6.786053 4.711300 3.502286 2.170087 1.092080 48 H 5.787715 4.240022 2.811285 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737537 6.609162 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228441 0.000000 21 C 4.715903 3.024821 2.502026 3.721408 1.400894 22 C 5.973019 4.402659 3.774264 2.455101 2.421011 23 C 6.315638 5.195993 4.264347 1.438328 2.790113 24 C 5.539665 4.938889 3.764966 2.455422 2.420930 25 C 4.155426 3.758398 2.487088 3.722704 1.400266 26 C 3.861098 6.236585 5.760362 10.324585 6.780056 27 C 4.887743 7.254513 6.588929 10.604581 7.422735 28 C 6.137824 8.539380 7.938892 11.952578 8.804188 29 C 6.574855 8.973961 8.562235 12.974732 9.576886 30 C 5.853879 8.177502 7.947014 12.754516 9.093682 31 C 4.505685 6.812046 6.585289 11.493600 7.752662 32 H 6.794407 8.027944 7.129976 8.996420 7.234729 33 H 5.689543 7.596741 7.198245 11.304595 8.074367 34 H 2.498518 4.254649 3.238602 7.131606 3.837383 35 H 2.120639 4.258130 4.328279 9.804369 5.703435 36 H 3.489110 1.079825 2.209506 6.601053 2.936009 37 H 4.817907 2.735742 2.724552 4.588809 2.160535 38 H 6.862117 5.069353 4.649797 2.672808 3.405716 39 H 6.185196 5.879153 4.636419 2.673508 3.405666 40 H 3.775457 4.026344 2.685157 4.598349 2.150295 41 H 4.926459 7.183802 6.342030 9.873603 6.990627 42 H 7.640132 10.040748 9.640469 14.000261 10.650486 43 H 6.487054 8.716792 8.629856 13.627473 9.850505 44 H 3.345115 5.071551 4.942238 9.817323 6.063195 45 H 2.569445 3.921468 3.503300 8.052637 4.427158 46 H 2.756641 4.792200 4.175593 8.556164 5.070455 47 H 2.695589 4.495184 4.396660 9.427696 5.582083 48 H 3.437608 5.711948 5.400003 10.231265 6.522203 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428475 1.398923 0.000000 25 C 2.416863 2.791650 2.407601 1.387000 0.000000 26 C 8.039685 9.088880 9.052710 7.960455 6.744971 27 C 8.742974 9.662090 9.429794 8.224157 7.130932 28 C 10.124837 11.048120 10.798523 9.574745 8.501750 29 C 10.856407 11.878730 11.758059 10.592764 9.439721 30 C 10.305029 11.424535 11.465019 10.395868 9.157474 31 C 8.941625 10.082113 10.177890 9.157439 7.889942 32 H 8.031664 8.485570 8.196369 7.411200 6.896107 33 H 9.086017 10.059194 10.122950 9.227825 8.162484 34 H 5.161031 6.046573 5.877832 4.761869 3.580777 35 H 6.797571 8.069317 8.395011 7.546216 6.170065 36 H 2.925189 4.245392 5.260721 5.278611 4.282383 37 H 1.084724 2.136002 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156237 3.408799 3.875634 39 H 3.875115 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332244 9.136731 8.770692 7.509956 6.517917 42 H 11.935830 12.948624 12.801989 11.617408 10.484482 43 H 11.011463 12.183002 12.309356 11.289504 10.019146 44 H 7.008678 8.169481 8.489996 7.733572 6.498933 45 H 5.361539 6.453494 6.740559 6.028575 4.845804 46 H 6.427438 7.413068 7.282442 6.126858 4.895370 47 H 6.781950 7.935326 8.076682 7.110711 5.798487 48 H 7.826859 8.927782 8.917602 7.806799 6.524820 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540744 5.471646 6.257529 7.030317 7.084552 33 H 3.038499 3.522553 3.890561 3.874917 3.430503 34 H 3.200153 3.616441 5.002471 5.883955 5.639437 35 H 2.741851 4.021307 4.968896 5.020343 4.064573 36 H 7.287548 8.328409 9.606749 10.007808 9.164816 37 H 8.326308 9.168238 10.531897 11.147184 10.472134 38 H 10.062357 10.680513 12.066664 12.865758 12.364942 39 H 8.198403 8.280141 9.582962 10.695558 10.638781 40 H 5.936274 6.206553 7.557983 8.548065 8.358925 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166664 1.083613 44 H 2.743359 3.986076 4.912570 4.963871 4.030677 45 H 3.457080 4.471200 5.688120 6.112648 5.416166 46 H 3.348601 3.696525 4.803847 5.520237 5.293104 47 H 4.008417 4.732348 5.658980 5.992660 5.437897 48 H 2.668316 3.178567 3.940604 4.284067 3.914606 31 32 33 34 35 31 C 0.000000 32 H 6.387088 0.000000 33 H 2.975613 4.164453 0.000000 34 H 4.435081 4.943909 4.908552 0.000000 35 H 2.795155 7.125466 4.727469 3.521265 0.000000 36 H 7.803595 8.848448 8.522553 5.294951 5.201031 37 H 9.090452 8.495946 9.251825 5.689601 6.804091 38 H 11.009071 9.252728 10.899693 7.070251 8.938483 39 H 9.472682 7.447934 9.512766 5.041730 8.089534 40 H 7.147471 6.504870 7.574939 2.790695 5.628697 41 H 3.371744 5.127935 4.106775 3.184374 4.515700 42 H 3.388299 7.790127 4.636842 6.936791 6.027321 43 H 2.134360 7.878954 3.949419 6.557289 4.532512 44 H 2.796474 5.164342 2.700417 3.627720 2.583753 45 H 4.097986 4.600122 3.801248 2.521757 3.093855 46 H 4.290361 7.312743 6.170781 2.632710 3.062786 47 H 4.443585 8.541669 6.760777 3.904567 2.515626 48 H 3.114263 7.776411 5.645531 3.731967 2.484139 36 37 38 39 40 36 H 0.000000 37 H 2.306197 0.000000 38 H 4.709976 2.464870 0.000000 39 H 6.292939 4.959580 4.301173 0.000000 40 H 4.751887 4.297530 4.959422 2.479881 0.000000 41 H 8.260568 8.870281 10.178164 7.461164 5.546007 42 H 11.070021 12.230285 13.939933 11.681348 9.573546 43 H 9.652068 11.092697 13.090075 11.586803 9.265051 44 H 5.958051 7.006953 8.971755 8.262570 6.071573 45 H 4.827713 5.469895 7.274689 6.601224 4.537744 46 H 5.805239 6.863085 8.440609 6.354970 4.010072 47 H 5.388746 6.970723 8.869194 7.527298 5.132157 48 H 6.710779 8.106398 9.919730 8.072613 5.681683 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479970 5.961042 4.502699 0.000000 45 H 4.552115 7.167961 6.064815 1.778415 0.000000 46 H 3.525008 6.483672 6.129873 4.755633 4.375153 47 H 4.897464 6.913624 6.022622 4.918729 4.847414 48 H 3.518079 5.187044 4.626102 4.443802 4.750880 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361366 0.0722605 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9199221109 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000027 0.000004 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3449. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2411 2068. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2787 2668. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 A.U. after 4 cycles NFock= 4 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 -0.000000074 -0.000003546 -0.000001511 2 9 -0.000001060 -0.000001397 -0.000000257 3 9 0.000001281 0.000003459 0.000001185 4 8 0.000000458 0.000000929 0.000000408 5 7 -0.000002310 0.000000594 0.000001053 6 7 -0.000002381 0.000001678 0.000001419 7 7 -0.000003059 0.000002071 0.000001800 8 7 0.000000631 -0.000001047 -0.000000818 9 7 0.000001246 0.000001165 0.000000123 10 6 -0.000002987 0.000002804 0.000002312 11 6 -0.000002928 0.000001751 0.000001797 12 6 -0.000001468 -0.000000186 0.000000296 13 6 -0.000000105 -0.000000010 0.000000045 14 6 0.000000695 -0.000001109 -0.000000775 15 6 0.000002154 -0.000000923 -0.000001054 16 6 0.000000657 -0.000001805 -0.000000884 17 6 0.000000171 -0.000002878 -0.000001282 18 6 0.000000389 -0.000001888 -0.000000985 19 6 0.000001066 0.000000748 0.000000095 20 6 0.000000598 -0.000001115 -0.000000817 21 6 0.000000054 -0.000001801 -0.000000769 22 6 0.000000090 -0.000001110 -0.000000570 23 6 0.000001048 0.000000000 -0.000000284 24 6 0.000001414 0.000000748 -0.000000156 25 6 0.000001243 0.000000189 -0.000000374 26 6 0.000000063 0.000000466 0.000000179 27 6 0.000000631 0.000001789 0.000000648 28 6 0.000000849 0.000002223 0.000000602 29 6 0.000000263 0.000001469 0.000000618 30 6 -0.000000350 0.000000230 0.000000239 31 6 -0.000000388 -0.000000292 -0.000000019 32 1 -0.000003196 0.000003295 0.000002485 33 1 -0.000002850 0.000001020 0.000001304 34 1 0.000000533 0.000000693 0.000000023 35 1 0.000000198 -0.000001936 -0.000000965 36 1 -0.000000115 -0.000003796 -0.000001708 37 1 -0.000000491 -0.000002757 -0.000001069 38 1 -0.000000193 -0.000001677 -0.000000677 39 1 0.000001991 0.000001690 0.000000132 40 1 0.000001691 0.000000595 -0.000000232 41 1 0.000001085 0.000002401 0.000000747 42 1 0.000000357 0.000001881 0.000000739 43 1 -0.000000758 -0.000000387 0.000000066 44 1 -0.000002076 -0.000000973 0.000000193 45 1 -0.000001708 -0.000000727 0.000000199 46 1 0.000002643 -0.000000170 -0.000000886 47 1 0.000002671 -0.000001772 -0.000001622 48 1 0.000002328 -0.000000586 -0.000000994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003796 RMS 0.000001446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000062 Search for a local minimum. Step number 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= -3.23D-11 DEPred=-2.83D-11 R= 1.14D+00 Trust test= 1.14D+00 RLast= 9.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04585 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-8.51374957D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21330450D-03 Quartic linear search produced a step of -0.19251. Iteration 1 RMS(Cart)= 0.00000718 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 0.00000 0.00000 3.27811 R2 3.24509 -0.00000 -0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R4 2.53827 -0.00000 -0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 -0.00000 -0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 -0.00000 -0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 0.00000 -0.00000 0.00000 0.00000 2.54744 R8 2.54279 0.00000 0.00000 0.00000 0.00000 2.54279 R9 2.73856 -0.00000 -0.00000 0.00000 0.00000 2.73856 R10 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R11 2.56916 -0.00000 -0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 0.00000 -0.00000 0.00000 0.00000 2.49454 R13 2.45928 -0.00000 -0.00000 -0.00000 -0.00000 2.45928 R14 2.61010 0.00000 0.00000 0.00000 0.00000 2.61010 R15 2.18792 0.00000 -0.00000 0.00000 0.00000 2.18792 R16 2.04213 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-0.00000 2.64612 R35 2.61895 -0.00000 -0.00000 -0.00000 -0.00000 2.61895 R36 2.04983 -0.00000 -0.00000 -0.00000 -0.00000 2.04983 R37 2.64540 0.00000 0.00000 0.00000 0.00000 2.64540 R38 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R39 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R40 2.62105 0.00000 0.00000 0.00000 0.00000 2.62105 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63477 -0.00000 -0.00000 -0.00000 -0.00000 2.63477 R44 2.63587 -0.00000 -0.00000 -0.00000 -0.00000 2.63587 R45 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R46 2.04525 -0.00000 0.00000 0.00000 0.00000 2.04525 R47 2.61831 -0.00000 -0.00000 -0.00000 -0.00000 2.61831 R48 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61670 -0.00000 -0.00000 -0.00000 -0.00000 2.61669 R51 2.04773 0.00000 -0.00000 -0.00000 -0.00000 2.04773 A1 1.56221 -0.00000 0.00000 -0.00000 -0.00000 1.56220 A2 1.87019 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0.00000 0.00000 0.00000 0.00216 D83 0.00832 -0.00000 -0.00000 -0.00000 -0.00000 0.00832 D84 -3.14082 0.00000 -0.00000 -0.00000 -0.00000 -3.14082 D85 0.00697 0.00000 -0.00000 0.00000 0.00000 0.00697 D86 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D87 -3.11596 -0.00000 -0.00000 -0.00000 -0.00000 -3.11596 D88 0.01623 -0.00000 -0.00000 -0.00000 -0.00000 0.01623 D89 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D90 0.00129 -0.00000 0.00000 -0.00000 0.00000 0.00129 D91 0.00689 -0.00000 -0.00000 0.00000 -0.00000 0.00689 D92 -3.13095 -0.00000 -0.00000 -0.00000 -0.00000 -3.13095 D93 3.14069 -0.00000 -0.00000 -0.00000 -0.00000 3.14069 D94 0.00238 -0.00000 -0.00000 -0.00000 -0.00000 0.00238 D95 -0.00465 -0.00000 -0.00000 -0.00000 -0.00000 -0.00465 D96 3.14022 -0.00000 0.00000 0.00000 0.00000 3.14022 D97 -0.00022 0.00000 -0.00000 0.00000 0.00000 -0.00022 D98 -3.13421 0.00000 0.00000 0.00000 0.00000 -3.13421 D99 3.13807 0.00000 -0.00000 -0.00000 -0.00000 3.13807 D100 0.00408 0.00000 0.00000 -0.00000 0.00000 0.00408 D101 -3.11013 -0.00000 0.00000 -0.00000 -0.00000 -3.11013 D102 0.02546 -0.00000 -0.00000 -0.00000 -0.00000 0.02546 D103 0.00023 -0.00000 -0.00000 -0.00000 -0.00000 0.00023 D104 3.13583 -0.00000 -0.00000 -0.00000 -0.00000 3.13583 D105 -0.02050 0.00000 -0.00000 0.00000 0.00000 -0.02050 D106 3.10838 0.00000 -0.00000 0.00000 0.00000 3.10838 D107 -3.13041 0.00000 0.00000 0.00000 0.00000 -3.13041 D108 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D109 3.14065 -0.00000 -0.00000 -0.00000 -0.00000 3.14065 D110 0.00121 0.00000 -0.00000 0.00000 0.00000 0.00121 D111 0.00507 -0.00000 0.00000 -0.00000 -0.00000 0.00507 D112 -3.13437 0.00000 0.00000 0.00000 0.00000 -3.13437 D113 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D114 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D115 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D116 3.13938 -0.00000 -0.00000 -0.00000 -0.00000 3.13938 D117 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D118 3.14050 -0.00000 -0.00000 -0.00000 -0.00000 3.14050 D119 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D120 -0.00021 0.00000 0.00000 -0.00000 -0.00000 -0.00021 D121 3.13044 -0.00000 -0.00000 -0.00000 -0.00000 3.13044 D122 0.00140 -0.00000 -0.00000 -0.00000 -0.00000 0.00140 D123 -0.01003 -0.00000 -0.00000 -0.00000 -0.00000 -0.01003 D124 -3.13907 0.00000 -0.00000 0.00000 0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.058949D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963059 7.943630 6.660929 2 9 0 -2.017623 10.800384 2.891138 3 9 0 2.343922 9.541033 -0.062679 4 8 0 1.107468 8.410665 4.434439 5 7 0 1.136153 11.165373 5.059630 6 7 0 2.178862 10.894578 5.869974 7 7 0 2.712409 12.542389 4.419273 8 7 0 -0.481840 7.355698 6.489844 9 7 0 3.710797 4.230040 12.044755 10 6 0 3.096935 11.744516 5.450721 11 6 0 1.473336 12.143697 4.199517 12 6 0 -0.086391 10.390970 5.135930 13 6 0 -0.045354 9.171865 4.179309 14 6 0 -1.329324 8.305114 4.363563 15 6 0 -1.300539 7.076319 3.444781 16 6 0 -1.461617 7.858339 5.796294 17 6 0 -2.194850 7.254252 8.033329 18 6 0 -0.875562 7.013298 7.768699 19 6 0 2.937361 4.702992 11.324607 20 6 0 0.107869 6.426482 8.697199 21 6 0 -0.142394 6.376798 10.074662 22 6 0 0.779888 5.809678 10.939795 23 6 0 1.975702 5.289849 10.430404 24 6 0 2.242072 5.342116 9.058070 25 6 0 1.310285 5.908312 8.200770 26 6 0 0.057528 9.665802 2.741240 27 6 0 1.171731 9.358329 1.961513 28 6 0 1.260266 9.850204 0.668263 29 6 0 0.278755 10.647983 0.102639 30 6 0 -0.837666 10.960983 0.871643 31 6 0 -0.925917 10.468057 2.162618 32 1 0 4.074888 11.795163 5.907714 33 1 0 0.791938 12.527185 3.452302 34 1 0 0.984175 7.984360 5.301525 35 1 0 -2.195667 8.924077 4.116268 36 1 0 -2.751505 7.048844 8.935529 37 1 0 -1.056079 6.799240 10.478824 38 1 0 0.585245 5.774286 12.005621 39 1 0 3.171136 4.938427 8.671766 40 1 0 1.505860 5.946580 7.135442 41 1 0 1.964087 8.743464 2.368306 42 1 0 0.391091 11.011757 -0.911540 43 1 0 -1.638643 11.581016 0.486660 44 1 0 -0.933313 11.037677 4.900454 45 1 0 -0.173298 10.049973 6.169145 46 1 0 -0.411219 6.478182 3.653661 47 1 0 -2.187155 6.460175 3.608843 48 1 0 -1.280106 7.382861 2.396571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823506 0.000000 3 F 8.713361 5.416095 0.000000 4 O 4.663107 4.225958 4.799023 0.000000 5 N 5.454110 3.844720 5.507744 2.824907 0.000000 6 N 5.981058 5.147118 6.087340 3.062429 1.348047 7 N 7.640978 5.267160 5.406645 4.432516 2.188793 8 N 2.555657 5.212981 7.462987 2.804201 4.379159 9 N 9.344339 12.640131 13.291537 9.064870 10.174458 10 C 7.254988 5.796684 5.984977 4.013149 2.081592 11 C 6.586404 3.962719 5.069329 3.758267 1.345588 12 C 4.073121 2.989375 5.801237 2.416402 1.449184 13 C 4.022438 2.863792 4.882559 1.404818 2.478911 14 C 2.842121 2.977945 5.883184 2.440106 3.839813 15 C 3.722877 3.832673 5.626650 2.925474 5.026486 16 C 1.734703 4.171893 7.186178 2.959715 4.269373 17 C 1.717227 6.248887 9.559036 5.019423 5.935935 18 C 2.539747 6.279882 8.836572 4.123388 5.350305 19 C 8.189419 11.526207 12.386650 8.035532 9.179142 20 C 3.984812 7.573577 9.562208 4.807006 6.061877 21 C 4.697306 8.642199 10.906871 6.124613 7.050934 22 C 6.072240 9.874922 11.722784 7.013708 7.961578 23 C 6.755949 10.156434 11.327530 6.815051 8.004488 24 C 6.293453 9.271932 10.041381 5.664034 7.149888 25 C 4.977459 7.949813 9.085685 4.526385 6.126481 26 C 5.239636 2.369810 3.620101 2.354711 2.964300 27 C 6.417349 3.621561 2.346225 2.649067 3.586782 28 C 7.575193 4.072907 1.343195 4.034811 4.585759 29 C 7.799619 3.615565 2.348954 4.945387 5.057132 30 C 6.865679 2.344451 3.607177 4.793869 4.634325 31 C 5.545943 1.353885 4.062410 3.678136 3.623680 32 H 8.058184 6.870808 6.612332 4.736131 3.122827 33 H 6.738269 3.345202 4.866298 4.243806 2.134601 34 H 4.174960 4.769774 5.748638 0.974052 3.193815 35 H 2.832925 2.247926 6.200976 3.357905 4.124847 36 H 2.453406 7.151733 10.636829 6.083259 6.861653 37 H 4.418430 8.631726 11.410554 6.619080 7.296346 38 H 6.772166 10.728950 12.764216 8.034053 8.809887 39 H 7.120608 9.731465 9.907512 5.854067 7.480878 40 H 4.917785 7.347684 8.089214 3.677751 5.628630 41 H 6.583549 4.512016 2.586519 2.261295 3.714074 42 H 8.832102 4.506323 2.587884 5.988186 6.019435 43 H 7.287404 2.556273 4.508229 5.759966 5.365101 44 H 4.097837 2.295514 6.132936 3.359039 2.079503 45 H 3.530056 3.835359 6.740256 2.708671 2.046900 46 H 4.207503 4.673692 5.548247 2.578860 5.132335 47 H 3.481077 4.402414 6.595636 3.916703 5.940374 48 H 4.618609 3.531004 4.882540 3.302999 5.218964 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470710 6.433681 0.000000 9 N 9.213621 11.324306 7.629219 0.000000 10 C 1.319479 1.359539 5.757527 10.016260 0.000000 11 C 2.201929 1.320056 5.656257 11.365736 2.088283 12 C 2.433889 3.602149 3.346990 10.005377 3.473434 13 C 3.282260 4.361567 2.971120 10.019758 4.255467 14 C 4.613238 5.856040 2.478041 10.050361 5.709917 15 C 5.706741 6.850642 3.165553 10.352505 6.719645 16 C 4.741019 6.423316 1.301393 8.886039 6.000181 17 C 6.087810 8.068890 2.308039 7.753326 7.405087 18 C 5.291408 7.393445 1.381205 6.860457 6.598346 19 C 8.286379 10.449420 6.488661 1.157800 9.171208 20 C 5.678564 7.904972 2.466499 5.386240 6.910543 21 C 6.593782 8.840126 3.731540 4.830830 7.790152 22 C 7.315492 9.569809 4.876905 3.508051 8.409574 23 C 7.228540 9.448586 5.082840 2.596128 8.229042 24 C 6.402951 8.578087 4.250882 3.509153 7.398275 25 C 5.572242 7.763804 2.869479 4.832730 6.694487 26 C 3.974786 4.258983 4.436161 11.377578 4.571687 27 C 4.318616 4.307262 5.220211 11.593876 4.644875 28 C 5.384454 4.840109 6.568736 12.923464 5.462021 29 C 6.077284 5.305165 7.225928 13.985101 6.143818 30 C 5.838422 5.262086 6.684973 13.814215 6.087935 31 C 4.854489 4.757389 5.348725 12.572534 5.350168 32 H 2.099379 2.151779 6.388387 9.748175 1.080648 33 H 3.230186 2.150226 6.131349 12.296040 3.149486 34 H 3.196840 4.953866 1.989099 8.185386 4.315644 35 H 5.108313 6.105178 3.321276 10.944460 6.143881 36 H 6.963894 8.968275 3.350659 7.705471 8.270276 37 H 6.962625 9.159882 4.068337 5.637024 8.184443 38 H 8.148814 10.386757 5.836380 3.486446 9.215148 39 H 6.656604 8.724354 4.893691 3.488568 7.530171 40 H 5.151410 7.234502 2.520588 5.648859 6.243866 41 H 4.115228 4.381584 4.989542 10.819226 4.448701 42 H 7.014185 6.012397 8.301160 14.995924 6.952474 43 H 6.635105 5.943175 7.431670 14.705201 6.862531 44 H 3.262833 3.973283 4.035710 10.906545 4.128597 45 H 2.517046 4.195413 2.730781 9.136773 3.752603 46 H 5.578989 6.864242 2.969672 9.615385 6.578057 47 H 6.621084 7.852123 3.465577 10.532044 7.696647 48 H 6.030021 6.830244 4.170474 11.310918 6.892775 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337456 1.550170 0.000000 14 C 4.755684 2.547985 1.560059 0.000000 15 C 5.826004 3.914211 2.550751 1.534577 0.000000 16 C 5.433961 2.956610 2.519085 1.506594 2.483368 17 C 7.215287 4.762302 4.811553 3.914158 4.678272 18 C 6.676629 4.354645 4.269939 3.670101 4.345210 19 C 10.405497 8.932855 8.939950 8.923902 9.256573 20 C 7.401364 5.332686 5.288850 4.937123 5.476659 21 C 8.389579 6.364573 6.525106 6.143603 6.766532 22 C 9.275345 7.444699 7.595361 7.343215 7.880850 23 C 9.276398 7.635779 7.630918 7.538009 7.919859 24 C 8.393926 6.804106 6.610719 6.600956 6.860508 25 C 7.410576 5.606976 5.353568 5.237972 5.549782 26 C 3.204848 2.506216 1.524008 2.531158 3.007447 27 C 3.585792 3.567371 2.536667 3.624138 3.676923 28 C 4.216073 4.697442 3.806866 4.769541 4.686279 29 C 4.522013 5.053059 4.347782 5.121565 5.140123 30 C 4.220698 4.367318 3.843092 4.414620 4.682510 31 C 3.565549 3.090522 2.553928 3.112108 3.645294 32 H 3.131690 4.459109 5.181261 6.615916 7.564968 33 H 1.081526 2.858230 3.533804 4.812071 5.838703 34 H 4.330564 2.639187 1.931183 2.516929 3.080902 35 H 4.882056 2.764151 2.165461 1.093078 2.160175 36 H 8.138588 5.719230 5.869591 4.950120 5.679293 37 H 8.625014 6.510557 6.806968 6.303867 7.043742 38 H 10.114018 8.304067 8.555254 8.274764 8.862249 39 H 8.648667 7.269378 6.960601 7.081619 7.203321 40 H 6.857475 5.126979 4.641923 4.613487 4.772124 41 H 3.893040 3.818178 2.738816 3.875533 3.820465 42 H 5.345601 6.097972 5.430693 6.173529 6.109568 43 H 4.877124 5.043947 4.688095 5.085036 5.399730 44 H 2.739809 1.091309 2.188556 2.812823 4.236295 45 H 3.312781 1.091497 2.178737 2.764246 4.187535 46 H 5.995629 4.196730 2.768770 2.164384 1.091919 47 H 6.786053 4.711300 3.502285 2.170087 1.092080 48 H 5.787713 4.240020 2.811281 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737537 6.609162 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228441 0.000000 21 C 4.715904 3.024821 2.502026 3.721409 1.400894 22 C 5.973020 4.402659 3.774264 2.455102 2.421011 23 C 6.315638 5.195994 4.264347 1.438328 2.790114 24 C 5.539664 4.938890 3.764966 2.455422 2.420930 25 C 4.155425 3.758399 2.487088 3.722705 1.400266 26 C 3.861098 6.236585 5.760362 10.324587 6.780057 27 C 4.887743 7.254512 6.588929 10.604581 7.422734 28 C 6.137823 8.539379 7.938891 11.952578 8.804187 29 C 6.574855 8.973961 8.562235 12.974733 9.576886 30 C 5.853879 8.177503 7.947014 12.754518 9.093682 31 C 4.505685 6.812047 6.585289 11.493604 7.752663 32 H 6.794401 8.027934 7.129968 8.996421 7.234721 33 H 5.689545 7.596745 7.198249 11.304602 8.074371 34 H 2.498514 4.254645 3.238599 7.131608 3.837381 35 H 2.120639 4.258131 4.328279 9.804371 5.703436 36 H 3.489110 1.079825 2.209506 6.601054 2.936010 37 H 4.817909 2.735741 2.724553 4.588809 2.160536 38 H 6.862118 5.069352 4.649797 2.672808 3.405716 39 H 6.185194 5.879154 4.636419 2.673509 3.405666 40 H 3.775455 4.026346 2.685158 4.598349 2.150295 41 H 4.926459 7.183801 6.342028 9.873601 6.990625 42 H 7.640131 10.040748 9.640469 14.000261 10.650485 43 H 6.487054 8.716792 8.629857 13.627477 9.850506 44 H 3.345119 5.071557 4.942246 9.817337 6.063205 45 H 2.569444 3.921468 3.503304 8.052652 4.427166 46 H 2.756636 4.792193 4.175584 8.556150 5.070444 47 H 2.695591 4.495186 4.396661 9.427692 5.582082 48 H 3.437607 5.711948 5.400000 10.231254 6.522197 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428475 1.398923 0.000000 25 C 2.416863 2.791650 2.407601 1.387000 0.000000 26 C 8.039689 9.088883 9.052712 7.960454 6.744968 27 C 8.742976 9.662091 9.429793 8.224154 7.130928 28 C 10.124838 11.048122 10.798522 9.574741 8.501746 29 C 10.856410 11.878733 11.758060 10.592761 9.439718 30 C 10.305033 11.424540 11.465021 10.395866 9.157472 31 C 8.941630 10.082118 10.177893 9.157439 7.889940 32 H 8.031662 8.485570 8.196366 7.411192 6.896096 33 H 9.086027 10.059205 10.122956 9.227824 8.162482 34 H 5.161032 6.046574 5.877832 4.761868 3.580774 35 H 6.797574 8.069320 8.395013 7.546216 6.170064 36 H 2.925189 4.245392 5.260722 5.278613 4.282385 37 H 1.084724 2.136002 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332244 9.136731 8.770690 7.509952 6.517912 42 H 11.935832 12.948627 12.801989 11.617405 10.484478 43 H 11.011468 12.183008 12.309359 11.289504 10.019144 44 H 7.008693 8.169497 8.490009 7.733580 6.498939 45 H 5.361551 6.453509 6.740572 6.028584 4.845810 46 H 6.427426 7.413055 7.282429 6.126845 4.895358 47 H 6.781948 7.935323 8.076679 7.110709 5.798486 48 H 7.826854 8.927775 8.917593 7.806789 6.524811 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540750 5.471652 6.257540 7.030330 7.084564 33 H 3.038500 3.522548 3.890557 3.874920 3.430510 34 H 3.200153 3.616441 5.002472 5.883955 5.639437 35 H 2.741851 4.021307 4.968896 5.020343 4.064572 36 H 7.287548 8.328409 9.606748 10.007808 9.164817 37 H 8.326314 9.168242 10.531902 11.147190 10.472141 38 H 10.062362 10.680516 12.066667 12.865763 12.364949 39 H 8.198400 8.280135 9.582955 10.695552 10.638778 40 H 5.936269 6.206546 7.557976 8.548058 8.358919 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166664 1.083613 44 H 2.743357 3.986074 4.912568 4.963869 4.030675 45 H 3.457080 4.471201 5.688121 6.112648 5.416166 46 H 3.348605 3.696531 4.803852 5.520241 5.293108 47 H 4.008414 4.732346 5.658977 5.992655 5.437891 48 H 2.668311 3.178561 3.940599 4.284063 3.914603 31 32 33 34 35 31 C 0.000000 32 H 6.387096 0.000000 33 H 2.975620 4.164453 0.000000 34 H 4.435081 4.943904 4.908548 0.000000 35 H 2.795155 7.125466 4.727475 3.521263 0.000000 36 H 7.803596 8.848437 8.522557 5.294948 5.201031 37 H 9.090459 8.495948 9.251840 5.689602 6.804095 38 H 11.009078 9.252732 10.899708 7.070253 8.938486 39 H 9.472679 7.447924 9.512762 5.041729 8.089532 40 H 7.147466 6.504855 7.574930 2.790690 5.628694 41 H 3.371744 5.127938 4.106767 3.184375 4.515701 42 H 3.388299 7.790142 4.636844 6.936791 6.027320 43 H 2.134360 7.878967 3.949429 6.557289 4.532511 44 H 2.796473 5.164343 2.700420 3.627721 2.583755 45 H 4.097985 4.600122 3.801249 2.521759 3.093852 46 H 4.290364 7.312742 6.170784 2.632708 3.062786 47 H 4.443580 8.541667 6.760777 3.904567 2.515624 48 H 3.114261 7.776406 5.645530 3.731961 2.484142 36 37 38 39 40 36 H 0.000000 37 H 2.306194 0.000000 38 H 4.709975 2.464870 0.000000 39 H 6.292941 4.959580 4.301173 0.000000 40 H 4.751890 4.297531 4.959422 2.479880 0.000000 41 H 8.260567 8.870283 10.178166 7.461158 5.546000 42 H 11.070021 12.230291 13.939938 11.681342 9.573539 43 H 9.652069 11.092706 13.090082 11.586799 9.265046 44 H 5.958057 7.006971 8.971773 8.262575 6.071573 45 H 4.827712 5.469909 7.274706 6.601232 4.537746 46 H 5.805232 6.863073 8.440595 6.354958 4.010062 47 H 5.388748 6.970720 8.869190 7.527296 5.132158 48 H 6.710779 8.106394 9.919723 8.072601 5.681673 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479968 5.961039 4.502697 0.000000 45 H 4.552116 7.167961 6.064814 1.778415 0.000000 46 H 3.525014 6.483677 6.129876 4.755635 4.375152 47 H 4.897464 6.913618 6.022616 4.918730 4.847413 48 H 3.518072 5.187040 4.626101 4.443802 4.750877 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361365 0.0722605 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9197672169 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000012 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2554. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2030 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2554. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3228 384. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 A.U. after 2 cycles NFock= 2 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 -0.000000033 -0.000003274 -0.000001481 2 9 -0.000001098 -0.000001435 -0.000000298 3 9 0.000001315 0.000003438 0.000001131 4 8 0.000000498 0.000001043 0.000000307 5 7 -0.000002277 0.000000797 0.000001284 6 7 -0.000002440 0.000001550 0.000001230 7 7 -0.000003227 0.000002689 0.000002314 8 7 0.000000515 -0.000001063 -0.000000725 9 7 0.000001214 0.000001257 0.000000195 10 6 -0.000002934 0.000002465 0.000002023 11 6 -0.000002831 0.000001209 0.000001414 12 6 -0.000001487 -0.000000169 0.000000400 13 6 -0.000000008 0.000000045 -0.000000026 14 6 0.000000676 -0.000001155 -0.000000776 15 6 0.000002180 -0.000000960 -0.000001082 16 6 0.000000559 -0.000001971 -0.000000875 17 6 0.000000073 -0.000003150 -0.000001353 18 6 0.000000483 -0.000001657 -0.000001104 19 6 0.000000992 0.000000738 -0.000000159 20 6 0.000000602 -0.000001148 -0.000000661 21 6 0.000000054 -0.000001833 -0.000000730 22 6 0.000000313 -0.000001166 -0.000000619 23 6 0.000000971 0.000000052 -0.000000167 24 6 0.000001398 0.000000686 -0.000000047 25 6 0.000001310 0.000000129 -0.000000393 26 6 0.000000111 0.000000509 0.000000242 27 6 0.000000595 0.000001775 0.000000633 28 6 0.000000827 0.000002213 0.000000721 29 6 0.000000264 0.000001493 0.000000590 30 6 -0.000000353 0.000000270 0.000000214 31 6 -0.000000291 -0.000000231 0.000000042 32 1 -0.000003191 0.000003309 0.000002481 33 1 -0.000002888 0.000001036 0.000001312 34 1 0.000000596 0.000000628 0.000000067 35 1 0.000000180 -0.000001929 -0.000000918 36 1 -0.000000089 -0.000003834 -0.000001690 37 1 -0.000000502 -0.000002686 -0.000001076 38 1 -0.000000174 -0.000001616 -0.000000703 39 1 0.000001954 0.000001679 0.000000132 40 1 0.000001659 0.000000580 -0.000000247 41 1 0.000001072 0.000002377 0.000000731 42 1 0.000000356 0.000001889 0.000000737 43 1 -0.000000755 -0.000000369 0.000000063 44 1 -0.000002034 -0.000000996 0.000000221 45 1 -0.000001721 -0.000000681 0.000000195 46 1 0.000002603 -0.000000130 -0.000000940 47 1 0.000002671 -0.000001794 -0.000001605 48 1 0.000002289 -0.000000610 -0.000001007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003834 RMS 0.000001443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000059 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= 1.55D-11 DEPred=-1.06D-11 R=-1.46D+00 Trust test=-1.46D+00 RLast= 3.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04585 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-7.05476918D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21330458D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001534 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 0.00000 0.00000 3.27811 R2 3.24509 -0.00000 0.00000 0.00000 0.00000 3.24509 R3 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R4 2.53827 -0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 -0.00000 0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 -0.00000 0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 -0.00000 0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 -0.00000 0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 -0.00000 0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 -0.00000 0.00000 0.00000 0.00000 2.49345 R11 2.56916 -0.00000 0.00000 0.00000 0.00000 2.56916 R12 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 -0.00000 0.00000 -0.00000 -0.00000 2.45928 R14 2.61010 -0.00000 0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 -0.00000 0.00000 -0.00000 -0.00000 2.18792 R16 2.04213 -0.00000 0.00000 0.00000 0.00000 2.04213 R17 2.04379 0.00000 0.00000 0.00000 0.00000 2.04379 R18 2.92940 0.00000 0.00000 0.00000 0.00000 2.92940 R19 2.06227 -0.00000 0.00000 -0.00000 -0.00000 2.06227 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.94808 0.00000 0.00000 0.00000 0.00000 2.94809 R22 2.87996 -0.00000 0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 0.00000 0.00000 0.00000 0.00000 2.89993 R24 2.84705 0.00000 0.00000 0.00000 0.00000 2.84705 R25 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 R26 2.06343 -0.00000 0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58320 0.00000 0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R31 2.78605 0.00000 0.00000 0.00000 0.00000 2.78605 R32 2.71805 -0.00000 0.00000 -0.00000 -0.00000 2.71805 R33 2.64731 0.00000 0.00000 0.00000 0.00000 2.64731 R34 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R35 2.61895 -0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R37 2.64540 -0.00000 0.00000 -0.00000 -0.00000 2.64540 R38 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 R39 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R40 2.62105 0.00000 0.00000 -0.00000 -0.00000 2.62105 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63477 -0.00000 0.00000 -0.00000 -0.00000 2.63477 R44 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R45 2.62003 0.00000 0.00000 -0.00000 -0.00000 2.62003 R46 2.04525 0.00000 0.00000 0.00000 0.00000 2.04525 R47 2.61831 0.00000 0.00000 0.00000 0.00000 2.61831 R48 2.62919 0.00000 0.00000 -0.00000 -0.00000 2.62919 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61669 0.00000 0.00000 0.00000 0.00000 2.61670 R51 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 A1 1.56220 -0.00000 0.00000 -0.00000 -0.00000 1.56220 A2 1.87019 0.00000 0.00000 0.00000 0.00000 1.87019 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11010 0.00000 0.00000 0.00000 0.00000 2.11010 A5 2.25696 -0.00000 0.00000 -0.00000 -0.00000 2.25695 A6 1.79034 0.00000 0.00000 0.00000 0.00000 1.79034 A7 1.78701 -0.00000 0.00000 -0.00000 -0.00000 1.78701 A8 1.95473 -0.00000 0.00000 -0.00000 -0.00000 1.95473 A9 2.00678 -0.00000 0.00000 0.00000 0.00000 2.00678 A10 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A11 2.15231 -0.00000 0.00000 -0.00000 -0.00000 2.15231 A12 1.92665 -0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.14307 0.00000 0.00000 -0.00000 -0.00000 2.14307 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94488 0.00000 0.00000 0.00000 0.00000 1.94488 A16 1.90357 -0.00000 0.00000 -0.00000 -0.00000 1.90357 A17 1.85871 0.00000 0.00000 0.00000 0.00000 1.85871 A18 1.93203 0.00000 0.00000 -0.00000 -0.00000 1.93203 A19 1.91832 -0.00000 0.00000 0.00000 0.00000 1.91832 A20 1.90455 0.00000 0.00000 -0.00000 -0.00000 1.90455 A21 1.91323 0.00000 0.00000 0.00000 0.00000 1.91323 A22 1.93146 0.00000 0.00000 0.00000 0.00000 1.93146 A23 1.86668 -0.00000 0.00000 -0.00000 -0.00000 1.86668 A24 1.92012 -0.00000 0.00000 0.00000 0.00000 1.92012 A25 1.90626 0.00000 0.00000 -0.00000 -0.00000 1.90626 A26 1.92525 0.00000 0.00000 0.00000 0.00000 1.92525 A27 1.93770 0.00000 0.00000 0.00000 0.00000 1.93770 A28 1.92767 -0.00000 0.00000 0.00000 0.00000 1.92767 A29 1.88702 0.00000 0.00000 0.00000 0.00000 1.88702 A30 1.91087 0.00000 0.00000 0.00000 0.00000 1.91087 A31 1.91011 -0.00000 0.00000 -0.00000 -0.00000 1.91011 A32 1.88964 -0.00000 0.00000 -0.00000 -0.00000 1.88964 A33 1.91705 0.00000 0.00000 0.00000 0.00000 1.91705 A34 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A35 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A36 1.90015 0.00000 0.00000 0.00000 0.00000 1.90015 A37 1.89871 -0.00000 0.00000 -0.00000 -0.00000 1.89871 A38 1.89408 0.00000 0.00000 -0.00000 -0.00000 1.89408 A39 1.98777 0.00000 0.00000 0.00000 0.00000 1.98777 A40 2.13580 -0.00000 0.00000 -0.00000 -0.00000 2.13580 A41 2.15943 0.00000 0.00000 0.00000 0.00000 2.15943 A42 1.92602 -0.00000 0.00000 -0.00000 -0.00000 1.92602 A43 2.11004 0.00000 0.00000 0.00000 0.00000 2.11004 A44 2.24687 0.00000 0.00000 -0.00000 -0.00000 2.24687 A45 1.99397 0.00000 0.00000 0.00000 0.00000 1.99397 A46 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A47 2.20435 -0.00000 0.00000 -0.00000 -0.00000 2.20435 A48 2.11087 -0.00000 0.00000 -0.00000 -0.00000 2.11087 A49 2.09071 0.00000 0.00000 -0.00000 -0.00000 2.09071 A50 2.08160 -0.00000 0.00000 0.00000 0.00000 2.08160 A51 2.10532 0.00000 0.00000 -0.00000 -0.00000 2.10532 A52 2.09789 -0.00000 0.00000 -0.00000 -0.00000 2.09789 A53 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A54 2.08665 0.00000 0.00000 -0.00000 -0.00000 2.08665 A55 2.10323 -0.00000 0.00000 -0.00000 -0.00000 2.10323 A56 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A57 2.09026 -0.00000 0.00000 -0.00000 -0.00000 2.09026 A58 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A59 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A60 2.08711 0.00000 0.00000 -0.00000 -0.00000 2.08711 A61 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A62 2.10304 -0.00000 0.00000 -0.00000 -0.00000 2.10304 A63 2.10460 -0.00000 0.00000 -0.00000 -0.00000 2.10460 A64 2.08331 0.00000 0.00000 -0.00000 -0.00000 2.08331 A65 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 A66 2.10619 -0.00000 0.00000 -0.00000 -0.00000 2.10619 A67 2.12969 0.00000 0.00000 0.00000 0.00000 2.12969 A68 2.04686 -0.00000 0.00000 -0.00000 -0.00000 2.04686 A69 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A70 2.09456 -0.00000 0.00000 0.00000 0.00000 2.09456 A71 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A72 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 A73 2.07361 0.00000 0.00000 -0.00000 -0.00000 2.07361 A74 2.14102 -0.00000 0.00000 -0.00000 -0.00000 2.14102 A75 2.06273 -0.00000 0.00000 -0.00000 -0.00000 2.06273 A76 2.09680 -0.00000 0.00000 -0.00000 -0.00000 2.09680 A77 2.12366 0.00000 0.00000 0.00000 0.00000 2.12366 A78 2.07872 -0.00000 0.00000 -0.00000 -0.00000 2.07872 A79 2.12408 0.00000 0.00000 -0.00000 -0.00000 2.12408 A80 2.08038 0.00000 0.00000 0.00000 0.00000 2.08038 A81 2.07886 -0.00000 0.00000 0.00000 0.00000 2.07886 A82 2.05521 -0.00000 0.00000 -0.00000 -0.00000 2.05521 A83 2.14905 0.00000 0.00000 0.00000 0.00000 2.14905 A84 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 A85 3.14239 -0.00000 0.00000 -0.00000 -0.00000 3.14239 D1 -0.00043 0.00000 0.00000 -0.00000 -0.00000 -0.00043 D2 3.12118 0.00000 0.00000 0.00000 0.00000 3.12118 D3 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D4 -3.11190 -0.00000 0.00000 0.00000 0.00000 -3.11190 D5 1.22208 -0.00000 0.00000 -0.00000 -0.00000 1.22208 D6 -0.89884 0.00000 0.00000 -0.00000 -0.00000 -0.89884 D7 -2.99643 -0.00000 0.00000 -0.00000 -0.00000 -2.99643 D8 0.00661 0.00000 0.00000 0.00000 0.00000 0.00661 D9 3.08373 0.00000 0.00000 0.00000 0.00000 3.08373 D10 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 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0.00000 -0.00021 D121 3.13044 0.00000 0.00000 0.00000 0.00000 3.13044 D122 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D123 -0.01003 0.00000 0.00000 0.00000 0.00000 -0.01003 D124 -3.13907 0.00000 0.00000 -0.00000 -0.00000 -3.13907 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 0.000015 0.000004 NO Predicted change in Energy=-1.093371D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963062 7.943618 6.660922 2 9 0 -2.017619 10.800387 2.891149 3 9 0 2.343921 9.541044 -0.062680 4 8 0 1.107468 8.410652 4.434431 5 7 0 1.136157 11.165360 5.059632 6 7 0 2.178875 10.894559 5.869962 7 7 0 2.712401 12.542392 4.419279 8 7 0 -0.481843 7.355687 6.489837 9 7 0 3.710801 4.230075 12.044770 10 6 0 3.096940 11.744505 5.450712 11 6 0 1.473329 12.143696 4.199528 12 6 0 -0.086385 10.390956 5.135935 13 6 0 -0.045352 9.171856 4.179307 14 6 0 -1.329325 8.305107 4.363558 15 6 0 -1.300544 7.076317 3.444770 16 6 0 -1.461620 7.858327 5.796287 17 6 0 -2.194854 7.254239 8.033322 18 6 0 -0.875565 7.013288 7.768693 19 6 0 2.937364 4.703018 11.324616 20 6 0 0.107867 6.426479 8.697196 21 6 0 -0.142391 6.376814 10.074661 22 6 0 0.779893 5.809703 10.939798 23 6 0 1.975703 5.289863 10.430409 24 6 0 2.242067 5.342110 9.058073 25 6 0 1.310279 5.908297 8.200769 26 6 0 0.057530 9.665802 2.741242 27 6 0 1.171730 9.358330 1.961512 28 6 0 1.260266 9.850214 0.668265 29 6 0 0.278757 10.648000 0.102647 30 6 0 -0.837662 10.960998 0.871654 31 6 0 -0.925913 10.468064 2.162626 32 1 0 4.074898 11.795150 5.907696 33 1 0 0.791921 12.527192 3.452325 34 1 0 0.984177 7.984343 5.301516 35 1 0 -2.195667 8.924073 4.116266 36 1 0 -2.751509 7.048830 8.935521 37 1 0 -1.056073 6.799267 10.478821 38 1 0 0.585254 5.774328 12.005625 39 1 0 3.171128 4.938413 8.671770 40 1 0 1.505849 5.946551 7.135440 41 1 0 1.964086 8.743460 2.368300 42 1 0 0.391094 11.011780 -0.911530 43 1 0 -1.638638 11.581036 0.486675 44 1 0 -0.933308 11.037663 4.900468 45 1 0 -0.173286 10.049953 6.169149 46 1 0 -0.411224 6.478178 3.653643 47 1 0 -2.187160 6.460172 3.608833 48 1 0 -1.280116 7.382863 2.396561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823503 0.000000 3 F 8.713361 5.416095 0.000000 4 O 4.663110 4.225958 4.799022 0.000000 5 N 5.454113 3.844714 5.507738 2.824910 0.000000 6 N 5.981069 5.147112 6.087322 3.062427 1.348046 7 N 7.640979 5.267148 5.406646 4.432529 2.188793 8 N 2.555657 5.212977 7.462989 2.804203 4.379158 9 N 9.344339 12.640118 13.291542 9.064868 10.174434 10 C 7.254997 5.796675 5.984962 4.013154 2.081592 11 C 6.586401 3.962708 5.069334 3.758278 1.345587 12 C 4.073121 2.989375 5.801236 2.416402 1.449184 13 C 4.022438 2.863792 4.882559 1.404818 2.478910 14 C 2.842121 2.977945 5.883184 2.440107 3.839813 15 C 3.722877 3.832675 5.626652 2.925474 5.026487 16 C 1.734704 4.171892 7.186179 2.959717 4.269376 17 C 1.717227 6.248882 9.559038 5.019426 5.935936 18 C 2.539747 6.279876 8.836574 4.123390 5.350302 19 C 8.189418 11.526194 12.386654 8.035529 9.179120 20 C 3.984812 7.573569 9.562212 4.807007 6.061869 21 C 4.697305 8.642183 10.906869 6.124609 7.050913 22 C 6.072239 9.874906 11.722782 7.013704 7.961554 23 C 6.755949 10.156424 11.327535 6.815050 8.004470 24 C 6.293453 9.271929 10.041392 5.664038 7.149882 25 C 4.977459 7.949812 9.085696 4.526391 6.126481 26 C 5.239636 2.369810 3.620101 2.354710 2.964295 27 C 6.417349 3.621561 2.346225 2.649066 3.586777 28 C 7.575193 4.072907 1.343195 4.034810 4.585752 29 C 7.799618 3.615565 2.348954 4.945386 5.057124 30 C 6.865678 2.344451 3.607177 4.793869 4.634316 31 C 5.545941 1.353885 4.062410 3.678135 3.623672 32 H 8.058196 6.870798 6.612312 4.736136 3.122827 33 H 6.738260 3.345189 4.866317 4.243819 2.134601 34 H 4.174965 4.769775 5.748637 0.974052 3.193818 35 H 2.832924 2.247925 6.200976 3.357905 4.124846 36 H 2.453406 7.151728 10.636831 6.083262 6.861653 37 H 4.418428 8.631704 11.410546 6.619073 7.296318 38 H 6.772165 10.728929 12.764210 8.034046 8.809855 39 H 7.120608 9.731466 9.907528 5.854074 7.480877 40 H 4.917785 7.347691 8.089232 3.677764 5.628643 41 H 6.583550 4.512016 2.586519 2.261294 3.714072 42 H 8.832101 4.506323 2.587884 5.988185 6.019426 43 H 7.287402 2.556273 4.508229 5.759965 5.365091 44 H 4.097830 2.295516 6.132939 3.359040 2.079502 45 H 3.530062 3.835362 6.740254 2.708669 2.046901 46 H 4.207507 4.673692 5.548246 2.578858 5.132335 47 H 3.481075 4.402418 6.595640 3.916702 5.940374 48 H 4.618607 3.531006 4.882546 3.303002 5.218966 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470713 6.433686 0.000000 9 N 9.213598 11.324289 7.629219 0.000000 10 C 1.319479 1.359539 5.757534 10.016241 0.000000 11 C 2.201929 1.320056 5.656257 11.365716 2.088283 12 C 2.433889 3.602149 3.346983 10.005352 3.473434 13 C 3.282257 4.361571 2.971118 10.019750 4.255467 14 C 4.613240 5.856042 2.478042 10.050362 5.709920 15 C 5.706741 6.850648 3.165558 10.352520 6.719647 16 C 4.741027 6.423322 1.301393 8.886039 6.000189 17 C 6.087820 8.068892 2.308039 7.753325 7.405096 18 C 5.291412 7.393447 1.381204 6.860456 6.598352 19 C 8.286359 10.449406 6.488661 1.157800 9.171193 20 C 5.678562 7.904971 2.466499 5.386239 6.910545 21 C 6.593769 8.840109 3.731539 4.830829 7.790140 22 C 7.315473 9.569789 4.876904 3.508049 8.409558 23 C 7.228524 9.448576 5.082840 2.596128 8.229032 24 C 6.402947 8.578093 4.250884 3.509154 7.398279 25 C 5.572246 7.763815 2.869481 4.832730 6.694498 26 C 3.974775 4.258981 4.436161 11.377572 4.571679 27 C 4.318602 4.307265 5.220212 11.593876 4.644866 28 C 5.384436 4.840106 6.568738 12.923465 5.462006 29 C 6.077266 5.305154 7.225928 13.985099 6.143800 30 C 5.838407 5.262071 6.684973 13.814209 6.087918 31 C 4.854477 4.757378 5.348724 12.572525 5.350155 32 H 2.099379 2.151779 6.388396 9.748159 1.080648 33 H 3.230186 2.150226 6.131347 12.296020 3.149486 34 H 3.196841 4.953878 1.989103 8.185382 4.315652 35 H 5.108315 6.105176 3.321275 10.944457 6.143881 36 H 6.963905 8.968276 3.350659 7.705469 8.270285 37 H 6.962606 9.159855 4.068333 5.637023 8.184424 38 H 8.148789 10.386727 5.836378 3.486444 9.215123 39 H 6.656604 8.724369 4.893694 3.488569 7.530181 40 H 5.151425 7.234529 2.520592 5.648860 6.243889 41 H 4.115215 4.381594 4.989544 10.819229 4.448696 42 H 7.014167 6.012384 8.301161 14.995922 6.952453 43 H 6.635091 5.943157 7.431669 14.705192 6.862512 44 H 3.262834 3.973280 4.035699 10.906515 4.128595 45 H 2.517049 4.195413 2.730773 9.136741 3.752604 46 H 5.578987 6.864249 2.969681 9.615408 6.578060 47 H 6.621084 7.852128 3.465579 10.532061 7.696649 48 H 6.030020 6.830250 4.170478 11.310935 6.892777 11 12 13 14 15 11 C 0.000000 12 C 2.526196 0.000000 13 C 3.337460 1.550170 0.000000 14 C 4.755685 2.547985 1.560060 0.000000 15 C 5.826008 3.914212 2.550752 1.534577 0.000000 16 C 5.433963 2.956610 2.519086 1.506595 2.483368 17 C 7.215285 4.762298 4.811553 3.914158 4.678275 18 C 6.676625 4.354636 4.269936 3.670101 4.345215 19 C 10.405479 8.932831 8.939942 8.923902 9.256587 20 C 7.401357 5.332672 5.288846 4.937124 5.476668 21 C 8.389557 6.364549 6.525096 6.143601 6.766541 22 C 9.275320 7.444672 7.595350 7.343213 7.880862 23 C 9.276383 7.635758 7.630911 7.538010 7.919871 24 C 8.393926 6.804094 6.610718 6.600960 6.860520 25 C 7.410581 5.606969 5.353570 5.237977 5.549793 26 C 3.204848 2.506216 1.524007 2.531159 3.007449 27 C 3.585797 3.567371 2.536667 3.624138 3.676925 28 C 4.216074 4.697441 3.806866 4.769541 4.686281 29 C 4.522007 5.053058 4.347782 5.121566 5.140126 30 C 4.220687 4.367317 3.843092 4.414621 4.682514 31 C 3.565540 3.090521 2.553927 3.112109 3.645297 32 H 3.131690 4.459109 5.181261 6.615919 7.564970 33 H 1.081526 2.858229 3.533810 4.812071 5.838708 34 H 4.330573 2.639186 1.931183 2.516932 3.080904 35 H 4.882052 2.764152 2.165461 1.093078 2.160175 36 H 8.138584 5.719226 5.869591 4.950120 5.679296 37 H 8.624982 6.510526 6.806953 6.303862 7.043749 38 H 10.113985 8.304035 8.555239 8.274760 8.862261 39 H 8.648675 7.269371 6.960605 7.081625 7.203334 40 H 6.857496 5.126984 4.641933 4.613495 4.772134 41 H 3.893051 3.818177 2.738815 3.875533 3.820466 42 H 5.345595 6.097971 5.430693 6.173530 6.109571 43 H 4.877110 5.043947 4.688095 5.085037 5.399733 44 H 2.739805 1.091309 2.188556 2.812821 4.236294 45 H 3.312780 1.091497 2.178737 2.764249 4.187537 46 H 5.995634 4.196729 2.768769 2.164384 1.091919 47 H 6.786055 4.711301 3.502286 2.170087 1.092080 48 H 5.787718 4.240022 2.811284 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737536 6.609161 5.702664 0.000000 20 C 3.595658 2.535436 1.474314 4.228441 0.000000 21 C 4.715902 3.024821 2.502025 3.721408 1.400894 22 C 5.973018 4.402659 3.774264 2.455101 2.421011 23 C 6.315638 5.195993 4.264347 1.438328 2.790113 24 C 5.539666 4.938889 3.764966 2.455422 2.420930 25 C 4.155427 3.758397 2.487088 3.722704 1.400266 26 C 3.861098 6.236584 5.760361 10.324582 6.780055 27 C 4.887744 7.254513 6.588929 10.604580 7.422735 28 C 6.137824 8.539380 7.938892 11.952578 8.804188 29 C 6.574855 8.973961 8.562234 12.974730 9.576885 30 C 5.853879 8.177501 7.947012 12.754512 9.093679 31 C 4.505685 6.812044 6.585286 11.493596 7.752659 32 H 6.794411 8.027948 7.129978 8.996408 7.234727 33 H 5.689543 7.596736 7.198241 11.304583 8.074361 34 H 2.498519 4.254650 3.238603 7.131604 3.837383 35 H 2.120639 4.258130 4.328278 9.804368 5.703434 36 H 3.489111 1.079825 2.209506 6.601052 2.936009 37 H 4.817905 2.735743 2.724552 4.588809 2.160535 38 H 6.862116 5.069353 4.649797 2.672807 3.405716 39 H 6.185197 5.879152 4.636419 2.673509 3.405666 40 H 3.775459 4.026344 2.685158 4.598349 2.150295 41 H 4.926460 7.183803 6.342030 9.873604 6.990628 42 H 7.640132 10.040748 9.640468 14.000259 10.650485 43 H 6.487054 8.716789 8.629854 13.627468 9.850502 44 H 3.345113 5.071545 4.942231 9.817308 6.063185 45 H 2.569447 3.921466 3.503294 8.052621 4.427148 46 H 2.756640 4.792201 4.175594 8.556171 5.070459 47 H 2.695589 4.495187 4.396664 9.427707 5.582090 48 H 3.437608 5.711949 5.400005 10.231270 6.522206 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428475 1.398923 0.000000 25 C 2.416863 2.791650 2.407601 1.387000 0.000000 26 C 8.039679 9.088874 9.052708 7.960457 6.744973 27 C 8.742971 9.662086 9.429794 8.224161 7.130936 28 C 10.124833 11.048117 10.798523 9.574749 8.501755 29 C 10.856402 11.878725 11.758058 10.592767 9.439725 30 C 10.305022 11.424528 11.465016 10.395869 9.157476 31 C 8.941618 10.082105 10.177886 9.157439 7.889943 32 H 8.031655 8.485558 8.196360 7.411199 6.896111 33 H 9.086001 10.059178 10.122940 9.227824 8.162486 34 H 5.161029 6.046571 5.877830 4.761870 3.580779 35 H 6.797568 8.069315 8.395011 7.546217 6.170067 36 H 2.925190 4.245392 5.260720 5.278609 4.282381 37 H 1.084724 2.136002 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156237 3.408799 3.875634 39 H 3.875115 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332242 9.136729 8.770693 7.509961 6.517922 42 H 11.935825 12.948620 12.801988 11.617411 10.484486 43 H 11.011455 12.182994 12.309352 11.289505 10.019147 44 H 7.008662 8.169464 8.489982 7.733565 6.498928 45 H 5.361523 6.453477 6.740545 6.028565 4.845798 46 H 6.427442 7.413074 7.282449 6.126864 4.895375 47 H 6.781959 7.935336 8.076692 7.110719 5.798493 48 H 7.826862 8.927786 8.917607 7.806804 6.524824 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540740 5.471640 6.257521 7.030308 7.084545 33 H 3.038507 3.522564 3.890572 3.874925 3.430505 34 H 3.200153 3.616440 5.002471 5.883955 5.639437 35 H 2.741851 4.021307 4.968896 5.020342 4.064572 36 H 7.287547 8.328409 9.606749 10.007807 9.164814 37 H 8.326300 9.168231 10.531891 11.147175 10.472124 38 H 10.062349 10.680508 12.066658 12.865750 12.364933 39 H 8.198407 8.280147 9.582969 10.695564 10.638785 40 H 5.936281 6.206561 7.557992 8.548073 8.358932 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874755 3.381178 2.166664 1.083613 44 H 2.743359 3.986077 4.912571 4.963872 4.030678 45 H 3.457079 4.471199 5.688119 6.112647 5.416166 46 H 3.348604 3.696529 4.803851 5.520241 5.293108 47 H 4.008417 4.732349 5.658981 5.992661 5.437897 48 H 2.668316 3.178567 3.940605 4.284069 3.914608 31 32 33 34 35 31 C 0.000000 32 H 6.387082 0.000000 33 H 2.975615 4.164453 0.000000 34 H 4.435081 4.943912 4.908558 0.000000 35 H 2.795155 7.125467 4.727469 3.521266 0.000000 36 H 7.803593 8.848452 8.522546 5.294953 5.201030 37 H 9.090441 8.495934 9.251803 5.689597 6.804086 38 H 11.009061 9.252711 10.899672 7.070247 8.938479 39 H 9.472685 7.447937 9.512771 5.041733 8.089536 40 H 7.147477 6.504881 7.574950 2.790702 5.628700 41 H 3.371744 5.127930 4.106787 3.184373 4.515700 42 H 3.388299 7.790117 4.636848 6.936790 6.027320 43 H 2.134360 7.878946 3.949418 6.557289 4.532512 44 H 2.796475 5.164342 2.700413 3.627720 2.583754 45 H 4.097986 4.600124 3.801246 2.521756 3.093858 46 H 4.290364 7.312745 6.170790 2.632710 3.062786 47 H 4.443586 8.541670 6.760780 3.904567 2.515625 48 H 3.114266 7.776408 5.645538 3.731965 2.484140 36 37 38 39 40 36 H 0.000000 37 H 2.306200 0.000000 38 H 4.709977 2.464870 0.000000 39 H 6.292937 4.959581 4.301173 0.000000 40 H 4.751885 4.297530 4.959422 2.479881 0.000000 41 H 8.260569 8.870276 10.178161 7.461171 5.546017 42 H 11.070020 12.230276 13.939925 11.681354 9.573555 43 H 9.652066 11.092686 13.090064 11.586806 9.265057 44 H 5.958045 7.006933 8.971733 8.262565 6.071574 45 H 4.827710 5.469876 7.274669 6.601217 4.537744 46 H 5.805240 6.863088 8.440615 6.354977 4.010075 47 H 5.388749 6.970730 8.869205 7.527306 5.132161 48 H 6.710781 8.106399 9.919734 8.072618 5.681687 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479970 5.961043 4.502700 0.000000 45 H 4.552113 7.167960 6.064815 1.778414 0.000000 46 H 3.525011 6.483677 6.129876 4.755633 4.375153 47 H 4.897465 6.913625 6.022623 4.918728 4.847415 48 H 3.518077 5.187046 4.626106 4.443804 4.750881 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361366 0.0722606 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9201242753 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000027 -0.000003 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= 39945603. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1001. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1358 255. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1001. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2946 2741. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000093 -0.000003582 -0.000001622 2 9 -0.000000967 -0.000001404 -0.000000298 3 9 0.000001311 0.000003444 0.000001168 4 8 0.000000530 0.000000941 0.000000375 5 7 -0.000002276 0.000000878 0.000000857 6 7 -0.000002174 0.000001598 0.000001790 7 7 -0.000003425 0.000002091 0.000001824 8 7 0.000000759 -0.000001115 -0.000000670 9 7 0.000001280 0.000001125 0.000000144 10 6 -0.000002977 0.000002664 0.000002207 11 6 -0.000002764 0.000001815 0.000001574 12 6 -0.000001608 -0.000000373 0.000000261 13 6 -0.000000149 -0.000000075 0.000000132 14 6 0.000000679 -0.000001252 -0.000000693 15 6 0.000002129 -0.000000879 -0.000001124 16 6 0.000000356 -0.000001412 -0.000001055 17 6 0.000000281 -0.000002816 -0.000001384 18 6 0.000000348 -0.000002029 -0.000000634 19 6 0.000001088 0.000000739 0.000000119 20 6 0.000000555 -0.000001085 -0.000000819 21 6 0.000000058 -0.000001792 -0.000000909 22 6 0.000000076 -0.000001103 -0.000000577 23 6 0.000000982 0.000000041 -0.000000388 24 6 0.000001430 0.000000765 -0.000000189 25 6 0.000001246 0.000000190 -0.000000242 26 6 0.000000038 0.000000482 0.000000146 27 6 0.000000772 0.000001774 0.000000535 28 6 0.000000785 0.000002234 0.000000694 29 6 0.000000261 0.000001474 0.000000620 30 6 -0.000000340 0.000000216 0.000000237 31 6 -0.000000599 -0.000000195 -0.000000040 32 1 -0.000003191 0.000003288 0.000002504 33 1 -0.000002771 0.000000960 0.000001408 34 1 0.000000492 0.000000698 0.000000099 35 1 0.000000236 -0.000001921 -0.000000959 36 1 -0.000000098 -0.000003823 -0.000001723 37 1 -0.000000473 -0.000002771 -0.000001057 38 1 -0.000000190 -0.000001683 -0.000000661 39 1 0.000001975 0.000001680 0.000000148 40 1 0.000001698 0.000000584 -0.000000277 41 1 0.000001075 0.000002405 0.000000744 42 1 0.000000352 0.000001878 0.000000737 43 1 -0.000000747 -0.000000402 0.000000071 44 1 -0.000002114 -0.000000974 0.000000172 45 1 -0.000001707 -0.000000727 0.000000265 46 1 0.000002677 -0.000000187 -0.000000878 47 1 0.000002681 -0.000001773 -0.000001632 48 1 0.000002323 -0.000000592 -0.000001000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003823 RMS 0.000001447 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 0.000000078 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= 1.41D-11 DEPred=-1.09D-11 R=-1.29D+00 Trust test=-1.29D+00 RLast= 4.78D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04585 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-1.23683891D-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= 2.21330450D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002559 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 -0.00000 0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 0.00000 0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 -0.00000 0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 -0.00000 0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 0.00000 0.00000 0.00000 0.00000 2.54744 R8 2.54279 0.00000 0.00000 0.00000 0.00000 2.54279 R9 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 -0.00000 0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R12 2.49454 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 0.00000 0.00000 0.00000 0.00000 2.45928 R14 2.61010 0.00000 0.00000 0.00000 0.00000 2.61010 R15 2.18792 0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R17 2.04379 -0.00000 0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 0.00000 0.00000 0.00000 0.00000 2.92940 R19 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.94809 -0.00000 0.00000 -0.00000 -0.00000 2.94808 R22 2.87996 0.00000 0.00000 0.00000 0.00000 2.87996 R23 2.89993 -0.00000 0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 -0.00000 0.00000 -0.00000 -0.00000 2.84705 R25 2.06562 -0.00000 0.00000 -0.00000 -0.00000 2.06562 R26 2.06343 0.00000 0.00000 0.00000 0.00000 2.06343 R27 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R28 2.06416 0.00000 0.00000 -0.00000 -0.00000 2.06416 R29 2.58320 -0.00000 0.00000 0.00000 0.00000 2.58320 R30 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 -0.00000 0.00000 -0.00000 -0.00000 2.78605 R32 2.71805 0.00000 0.00000 0.00000 0.00000 2.71805 R33 2.64731 -0.00000 0.00000 0.00000 0.00000 2.64731 R34 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R35 2.61895 0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R37 2.64540 0.00000 0.00000 0.00000 0.00000 2.64540 R38 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R39 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R40 2.62105 -0.00000 0.00000 0.00000 0.00000 2.62105 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63477 0.00000 0.00000 0.00000 0.00000 2.63477 R44 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R45 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R46 2.04525 -0.00000 0.00000 -0.00000 -0.00000 2.04525 R47 2.61831 -0.00000 0.00000 -0.00000 -0.00000 2.61831 R48 2.62919 -0.00000 0.00000 0.00000 0.00000 2.62919 R49 2.04712 -0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61670 -0.00000 0.00000 -0.00000 -0.00000 2.61669 R51 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 A1 1.56220 0.00000 0.00000 0.00000 0.00000 1.56221 A2 1.87019 -0.00000 0.00000 -0.00000 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D120 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D121 3.13044 -0.00000 0.00000 -0.00000 -0.00000 3.13044 D122 0.00140 -0.00000 0.00000 0.00000 0.00000 0.00140 D123 -0.01003 -0.00000 0.00000 -0.00000 -0.00000 -0.01004 D124 -3.13907 -0.00000 0.00000 0.00000 0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.856595D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963057 7.943642 6.660934 2 9 0 -2.017627 10.800381 2.891132 3 9 0 2.343921 9.541027 -0.062680 4 8 0 1.107465 8.410670 4.434442 5 7 0 1.136151 11.165372 5.059635 6 7 0 2.178849 10.894579 5.869993 7 7 0 2.712422 12.542372 4.419282 8 7 0 -0.481842 7.355698 6.489842 9 7 0 3.710803 4.230037 12.044746 10 6 0 3.096931 11.744507 5.450743 11 6 0 1.473349 12.143688 4.199518 12 6 0 -0.086397 10.390975 5.135926 13 6 0 -0.045357 9.171868 4.179307 14 6 0 -1.329326 8.305116 4.363563 15 6 0 -1.300540 7.076320 3.444782 16 6 0 -1.461619 7.858343 5.796294 17 6 0 -2.194846 7.254267 8.033335 18 6 0 -0.875560 7.013304 7.768700 19 6 0 2.937366 4.702991 11.324600 20 6 0 0.107871 6.426486 8.697198 21 6 0 -0.142397 6.376785 10.074659 22 6 0 0.779886 5.809664 10.939791 23 6 0 1.975706 5.289849 10.430399 24 6 0 2.242081 5.342131 9.058066 25 6 0 1.310293 5.908329 8.200769 26 6 0 0.057526 9.665801 2.741238 27 6 0 1.171728 9.358326 1.961512 28 6 0 1.260264 9.850198 0.668260 29 6 0 0.278753 10.647976 0.102634 30 6 0 -0.837669 10.960977 0.871637 31 6 0 -0.925920 10.468054 2.162613 32 1 0 4.074880 11.795152 5.907746 33 1 0 0.791961 12.527174 3.452292 34 1 0 0.984169 7.984363 5.301527 35 1 0 -2.195670 8.924077 4.116267 36 1 0 -2.751499 7.048867 8.935537 37 1 0 -1.056088 6.799215 10.478823 38 1 0 0.585238 5.774260 12.005615 39 1 0 3.171149 4.938453 8.671762 40 1 0 1.505872 5.946609 7.135442 41 1 0 1.964086 8.743463 2.368307 42 1 0 0.391090 11.011748 -0.911546 43 1 0 -1.638645 11.581008 0.486652 44 1 0 -0.933315 11.037685 4.900443 45 1 0 -0.173313 10.049980 6.169141 46 1 0 -0.411216 6.478188 3.653659 47 1 0 -2.187151 6.460171 3.608850 48 1 0 -1.280114 7.382860 2.396571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823506 0.000000 3 F 8.713360 5.416095 0.000000 4 O 4.663103 4.225958 4.799024 0.000000 5 N 5.454100 3.844728 5.507751 2.824902 0.000000 6 N 5.981038 5.147125 6.087361 3.062429 1.348047 7 N 7.640968 5.267175 5.406649 4.432502 2.188793 8 N 2.555656 5.212983 7.462985 2.804199 4.379156 9 N 9.344340 12.640134 13.291529 9.064866 10.174452 10 C 7.254970 5.796696 5.984996 4.013142 2.081592 11 C 6.586399 3.962734 5.069327 3.758255 1.345588 12 C 4.073114 2.989374 5.801238 2.416401 1.449184 13 C 4.022435 2.863791 4.882560 1.404818 2.478911 14 C 2.842122 2.977945 5.883183 2.440106 3.839812 15 C 3.722882 3.832672 5.626648 2.925475 5.026485 16 C 1.734703 4.171894 7.186177 2.959712 4.269369 17 C 1.717227 6.248886 9.559034 5.019418 5.935922 18 C 2.539747 6.279884 8.836569 4.123385 5.350298 19 C 8.189419 11.526210 12.386643 8.035528 9.179136 20 C 3.984812 7.573579 9.562204 4.807002 6.061870 21 C 4.697305 8.642208 10.906872 6.124614 7.050938 22 C 6.072239 9.874930 11.722783 7.013708 7.961581 23 C 6.755950 10.156437 11.327524 6.815047 8.004482 24 C 6.293454 9.271930 10.041370 5.664026 7.149872 25 C 4.977460 7.949809 9.085673 4.526375 6.126463 26 C 5.239635 2.369810 3.620100 2.354711 2.964306 27 C 6.417347 3.621561 2.346225 2.649068 3.586787 28 C 7.575192 4.072908 1.343195 4.034812 4.585767 29 C 7.799619 3.615565 2.348954 4.945388 5.057142 30 C 6.865679 2.344451 3.607177 4.793870 4.634335 31 C 5.545942 1.353885 4.062410 3.678136 3.623689 32 H 8.058162 6.870820 6.612358 4.736126 3.122827 33 H 6.738272 3.345220 4.866281 4.243791 2.134601 34 H 4.174953 4.769773 5.748638 0.974051 3.193811 35 H 2.832925 2.247926 6.200977 3.357905 4.124848 36 H 2.453405 7.151731 10.636827 6.083253 6.861637 37 H 4.418429 8.631740 11.410560 6.619085 7.296358 38 H 6.772166 10.728961 12.764217 8.034055 8.809894 39 H 7.120609 9.731458 9.907495 5.854055 7.480855 40 H 4.917787 7.347674 8.089198 3.677734 5.628602 41 H 6.583547 4.512016 2.586519 2.261297 3.714077 42 H 8.832102 4.506323 2.587884 5.988187 6.019444 43 H 7.287405 2.556273 4.508229 5.759966 5.365112 44 H 4.097839 2.295512 6.132932 3.359039 2.079503 45 H 3.530041 3.835353 6.740259 2.708673 2.046900 46 H 4.207512 4.673688 5.548237 2.578857 5.132330 47 H 3.481082 4.402418 6.595636 3.916701 5.940373 48 H 4.618611 3.531001 4.882543 3.303005 5.218969 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470701 6.433671 0.000000 9 N 9.213608 11.324283 7.629219 0.000000 10 C 1.319479 1.359539 5.757516 10.016236 0.000000 11 C 2.201929 1.320056 5.656253 11.365724 2.088284 12 C 2.433889 3.602149 3.346995 10.005383 3.473434 13 C 3.282262 4.361564 2.971121 10.019758 4.255467 14 C 4.613236 5.856038 2.478041 10.050361 5.709915 15 C 5.706741 6.850638 3.165550 10.352500 6.719643 16 C 4.741009 6.423310 1.301393 8.886040 6.000171 17 C 6.087785 8.068873 2.308038 7.753327 7.405062 18 C 5.291389 7.393431 1.381205 6.860457 6.598326 19 C 8.286365 10.449398 6.488661 1.157800 9.171184 20 C 5.678547 7.904955 2.466499 5.386240 6.910521 21 C 6.593775 8.840122 3.731542 4.830830 7.790141 22 C 7.315484 9.569801 4.876907 3.508051 8.409561 23 C 7.228524 9.448564 5.082840 2.596128 8.229018 24 C 6.402927 8.578054 4.250880 3.509153 7.398241 25 C 5.572216 7.763771 2.869476 4.832729 6.694452 26 C 3.974798 4.258987 4.436161 11.377576 4.571698 27 C 4.318632 4.307264 5.220209 11.593871 4.644889 28 C 5.384473 4.840117 6.568735 12.923458 5.462041 29 C 6.077303 5.305180 7.225927 13.985097 6.143841 30 C 5.838438 5.262104 6.684974 13.814214 6.087956 31 C 4.854501 4.757403 5.348726 12.572534 5.350183 32 H 2.099379 2.151779 6.388372 9.748143 1.080648 33 H 3.230187 2.150226 6.131349 12.296031 3.149486 34 H 3.196837 4.953853 1.989095 8.185383 4.315636 35 H 5.108312 6.105182 3.321277 10.944460 6.143882 36 H 6.963864 8.968255 3.350659 7.705474 8.270246 37 H 6.962624 9.159889 4.068341 5.637024 8.184441 38 H 8.148811 10.386756 5.836383 3.486447 9.215140 39 H 6.656575 8.724311 4.893689 3.488567 7.530129 40 H 5.151375 7.234458 2.520583 5.648859 6.243821 41 H 4.115243 4.381577 4.989539 10.819219 4.448709 42 H 7.014206 6.012414 8.301159 14.995919 6.952498 43 H 6.635120 5.943197 7.431671 14.705200 6.862552 44 H 3.262832 3.973285 4.035721 10.906556 4.128597 45 H 2.517043 4.195414 2.730786 9.136784 3.752602 46 H 5.578986 6.864228 2.969671 9.615382 6.578049 47 H 6.621080 7.852120 3.465569 10.532032 7.696642 48 H 6.030029 6.830247 4.170473 11.310916 6.892783 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337453 1.550170 0.000000 14 C 4.755684 2.547985 1.560059 0.000000 15 C 5.826002 3.914211 2.550751 1.534577 0.000000 16 C 5.433959 2.956610 2.519085 1.506594 2.483368 17 C 7.215278 4.762297 4.811550 3.914158 4.678276 18 C 6.676622 4.354646 4.269938 3.670101 4.345209 19 C 10.405485 8.932861 8.939950 8.923901 9.256569 20 C 7.401355 5.332690 5.288850 4.937123 5.476657 21 C 8.389582 6.364586 6.525111 6.143605 6.766529 22 C 9.275345 7.444710 7.595365 7.343217 7.880846 23 C 9.276387 7.635785 7.630918 7.538009 7.919855 24 C 8.393903 6.804103 6.610714 6.600954 6.860505 25 C 7.410553 5.606971 5.353562 5.237970 5.549780 26 C 3.204850 2.506217 1.524008 2.531158 3.007445 27 C 3.585789 3.567372 2.536667 3.624138 3.676921 28 C 4.216074 4.697443 3.806866 4.769541 4.686277 29 C 4.522021 5.053059 4.347782 5.121565 5.140121 30 C 4.220711 4.367318 3.843092 4.414620 4.682509 31 C 3.565560 3.090522 2.553927 3.112108 3.645292 32 H 3.131690 4.459109 5.181262 6.615913 7.564965 33 H 1.081526 2.858230 3.533799 4.812073 5.838701 34 H 4.330554 2.639189 1.931183 2.516926 3.080899 35 H 4.882062 2.764150 2.165461 1.093078 2.160176 36 H 8.138576 5.719223 5.869588 4.950120 5.679298 37 H 8.625028 6.510575 6.806978 6.303872 7.043740 38 H 10.114025 8.304083 8.555261 8.274766 8.862245 39 H 8.648636 7.269370 6.960593 7.081615 7.203318 40 H 6.857441 5.126966 4.641911 4.613482 4.772123 41 H 3.893030 3.818179 2.738816 3.875533 3.820463 42 H 5.345610 6.097972 5.430693 6.173529 6.109566 43 H 4.877140 5.043947 4.688095 5.085036 5.399729 44 H 2.739812 1.091309 2.188556 2.812828 4.236297 45 H 3.312782 1.091497 2.178736 2.764241 4.187532 46 H 5.995618 4.196728 2.768767 2.164384 1.091919 47 H 6.786053 4.711300 3.502285 2.170087 1.092080 48 H 5.787716 4.240021 2.811284 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737537 6.609163 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715906 3.024818 2.502026 3.721409 1.400894 22 C 5.973021 4.402658 3.774264 2.455102 2.421011 23 C 6.315638 5.195995 4.264347 1.438328 2.790114 24 C 5.539663 4.938892 3.764966 2.455422 2.420930 25 C 4.155424 3.758401 2.487088 3.722705 1.400266 26 C 3.861097 6.236583 5.760362 10.324586 6.780056 27 C 4.887742 7.254510 6.588927 10.604576 7.422731 28 C 6.137822 8.539377 7.938889 11.952573 8.804184 29 C 6.574854 8.973960 8.562234 12.974729 9.576884 30 C 5.853879 8.177502 7.947014 12.754518 9.093682 31 C 4.505685 6.812046 6.585290 11.493604 7.752664 32 H 6.794387 8.027903 7.129943 8.996388 7.234693 33 H 5.689547 7.596743 7.198248 11.304594 8.074368 34 H 2.498510 4.254638 3.238594 7.131605 3.837377 35 H 2.120639 4.258131 4.328280 9.804371 5.703437 36 H 3.489110 1.079825 2.209507 6.601056 2.936011 37 H 4.817913 2.735736 2.724553 4.588809 2.160536 38 H 6.862120 5.069349 4.649797 2.672808 3.405717 39 H 6.185193 5.879157 4.636419 2.673509 3.405666 40 H 3.775453 4.026350 2.685158 4.598349 2.150295 41 H 4.926457 7.183798 6.342025 9.873595 6.990620 42 H 7.640131 10.040747 9.640468 14.000257 10.650483 43 H 6.487055 8.716792 8.629858 13.627477 9.850507 44 H 3.345126 5.071560 4.942255 9.817348 6.063215 45 H 2.569439 3.921456 3.503304 8.052663 4.427171 46 H 2.756640 4.792202 4.175588 8.556148 5.070445 47 H 2.695588 4.495188 4.396656 9.427681 5.582074 48 H 3.437607 5.711950 5.400000 10.231253 6.522196 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428474 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039693 9.088887 9.052711 7.960447 6.744961 27 C 8.742978 9.662092 9.429789 8.224145 7.130919 28 C 10.124841 11.048123 10.798518 9.574731 8.501736 29 C 10.856414 11.878736 11.758057 10.592753 9.439709 30 C 10.305039 11.424545 11.465021 10.395860 9.157465 31 C 8.941636 10.082123 10.177894 9.157433 7.889934 32 H 8.031644 8.485548 8.196334 7.411150 6.896055 33 H 9.086036 10.059211 10.122949 9.227805 8.162463 34 H 5.161032 6.046575 5.877830 4.761861 3.580765 35 H 6.797578 8.069323 8.395013 7.546214 6.170062 36 H 2.925185 4.245390 5.260725 5.278617 4.282390 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875633 39 H 3.875114 3.408974 2.155312 1.084138 2.150646 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332244 9.136730 8.770685 7.509941 6.517901 42 H 11.935836 12.948630 12.801986 11.617396 10.484469 43 H 11.011475 12.183014 12.309359 11.289498 10.019138 44 H 7.008713 8.169516 8.490020 7.733583 6.498940 45 H 5.361566 6.453524 6.740582 6.028587 4.845809 46 H 6.427425 7.413054 7.282428 6.126845 4.895359 47 H 6.781937 7.935311 8.076668 7.110701 5.798480 48 H 7.826853 8.927773 8.917592 7.806788 6.524811 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540762 5.471669 6.257564 7.030357 7.084587 33 H 3.038495 3.522534 3.890545 3.874917 3.430517 34 H 3.200153 3.616442 5.002472 5.883955 5.639437 35 H 2.741852 4.021308 4.968897 5.020343 4.064573 36 H 7.287545 8.328406 9.606746 10.007806 9.164815 37 H 8.326324 9.168249 10.531910 11.147199 10.472153 38 H 10.062369 10.680520 12.066671 12.865769 12.364957 39 H 8.198389 8.280121 9.582941 10.695539 10.638767 40 H 5.936255 6.206530 7.557961 8.548044 8.358907 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166665 1.083613 44 H 2.743355 3.986071 4.912564 4.963864 4.030671 45 H 3.457080 4.471204 5.688123 6.112648 5.416164 46 H 3.348598 3.696521 4.803842 5.520232 5.293100 47 H 4.008414 4.732346 5.658977 5.992657 5.437894 48 H 2.668313 3.178565 3.940601 4.284063 3.914601 31 32 33 34 35 31 C 0.000000 32 H 6.387113 0.000000 33 H 2.975628 4.164453 0.000000 34 H 4.435080 4.943896 4.908538 0.000000 35 H 2.795155 7.125466 4.727485 3.521261 0.000000 36 H 7.803594 8.848401 8.522555 5.294941 5.201031 37 H 9.090471 8.495938 9.251861 5.689606 6.804102 38 H 11.009087 9.252716 10.899721 7.070255 8.938490 39 H 9.472670 7.447874 9.512733 5.041719 8.089529 40 H 7.147454 6.504806 7.574899 2.790674 5.628690 41 H 3.371744 5.127951 4.106747 3.184376 4.515701 42 H 3.388299 7.790171 4.636841 6.936791 6.027321 43 H 2.134360 7.878991 3.949443 6.557289 4.532512 44 H 2.796470 5.164342 2.700425 3.627724 2.583759 45 H 4.097983 4.600120 3.801251 2.521763 3.093844 46 H 4.290358 7.312733 6.170771 2.632704 3.062786 47 H 4.443583 8.541661 6.760780 3.904560 2.515627 48 H 3.114259 7.776415 5.645530 3.731963 2.484139 36 37 38 39 40 36 H 0.000000 37 H 2.306182 0.000000 38 H 4.709970 2.464869 0.000000 39 H 6.292947 4.959580 4.301173 0.000000 40 H 4.751897 4.297531 4.959421 2.479880 0.000000 41 H 8.260563 8.870288 10.178168 7.461142 5.545983 42 H 11.070019 12.230300 13.939943 11.681328 9.573525 43 H 9.652068 11.092719 13.090092 11.586789 9.265034 44 H 5.958058 7.006999 8.971796 8.262572 6.071566 45 H 4.827698 5.469929 7.274724 6.601231 4.537737 46 H 5.805243 6.863074 8.440593 6.354957 4.010064 47 H 5.388752 6.970709 8.869176 7.527289 5.132155 48 H 6.710782 8.106393 9.919721 8.072601 5.681675 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479966 5.961034 4.502693 0.000000 45 H 4.552120 7.167961 6.064811 1.778415 0.000000 46 H 3.525004 6.483668 6.129869 4.755636 4.375151 47 H 4.897462 6.913621 6.022620 4.918735 4.847407 48 H 3.518077 5.187040 4.626098 4.443803 4.750875 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361364 0.0722605 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9200889203 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000044 0.000003 0.000000 Rot= 1.000000 -0.000000 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 588. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2399 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1905. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 3022 2456. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 -0.000000052 -0.000003029 -0.000001393 2 9 -0.000001038 -0.000001496 -0.000000387 3 9 0.000001371 0.000003426 0.000001099 4 8 0.000000598 0.000001126 0.000000028 5 7 -0.000002250 0.000001054 0.000001249 6 7 -0.000002495 0.000001459 0.000001203 7 7 -0.000003481 0.000003095 0.000002501 8 7 0.000000671 -0.000001072 -0.000000313 9 7 0.000001120 0.000001291 0.000000165 10 6 -0.000002909 0.000002210 0.000001853 11 6 -0.000002615 0.000000845 0.000001259 12 6 -0.000001561 -0.000000171 0.000000525 13 6 0.000000118 0.000000071 -0.000000010 14 6 0.000000629 -0.000001211 -0.000000867 15 6 0.000002144 -0.000000989 -0.000001142 16 6 0.000000353 -0.000002129 -0.000000861 17 6 0.000000109 -0.000003449 -0.000001591 18 6 0.000000513 -0.000001459 -0.000001151 19 6 0.000001461 0.000000478 0.000000152 20 6 0.000000585 -0.000001134 -0.000000631 21 6 0.000000088 -0.000001712 -0.000000887 22 6 0.000000097 -0.000001107 -0.000000547 23 6 0.000000707 0.000000200 -0.000000311 24 6 0.000001450 0.000000705 -0.000000340 25 6 0.000001186 0.000000064 -0.000000363 26 6 0.000000096 0.000000637 0.000000275 27 6 0.000000662 0.000001743 0.000000612 28 6 0.000000781 0.000002211 0.000000797 29 6 0.000000215 0.000001505 0.000000580 30 6 -0.000000335 0.000000221 0.000000255 31 6 -0.000000377 -0.000000076 0.000000058 32 1 -0.000003164 0.000003342 0.000002496 33 1 -0.000002873 0.000000985 0.000001352 34 1 0.000000617 0.000000548 0.000000234 35 1 0.000000121 -0.000001909 -0.000000905 36 1 -0.000000078 -0.000003855 -0.000001712 37 1 -0.000000479 -0.000002685 -0.000001065 38 1 -0.000000142 -0.000001633 -0.000000648 39 1 0.000001987 0.000001658 0.000000162 40 1 0.000001671 0.000000593 -0.000000218 41 1 0.000001088 0.000002355 0.000000755 42 1 0.000000353 0.000001882 0.000000733 43 1 -0.000000739 -0.000000384 0.000000058 44 1 -0.000002055 -0.000001042 0.000000211 45 1 -0.000001700 -0.000000612 0.000000244 46 1 0.000002618 -0.000000148 -0.000000884 47 1 0.000002634 -0.000001803 -0.000001636 48 1 0.000002302 -0.000000601 -0.000000993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003855 RMS 0.000001448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000353 RMS 0.000000092 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= 1.23D-11 DEPred=-2.86D-11 R=-4.30D-01 Trust test=-4.30D-01 RLast= 9.97D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04586 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-1.71582843D-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= 2.21330459D-03 Quartic linear search produced a step of -0.62689. Iteration 1 RMS(Cart)= 0.00001657 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 0.00000 0.00000 3.27811 R2 3.24509 -0.00000 0.00000 0.00000 0.00000 3.24509 R3 2.55847 -0.00000 0.00000 -0.00000 0.00000 2.55847 R4 2.53827 0.00000 0.00000 -0.00000 0.00000 2.53827 R5 2.65472 0.00000 0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 0.00000 0.00000 0.00000 0.00000 1.84069 R7 2.54744 -0.00000 -0.00000 0.00000 -0.00000 2.54744 R8 2.54279 -0.00000 -0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 -0.00000 -0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R11 2.56916 0.00000 -0.00000 0.00000 0.00000 2.56916 R12 2.49454 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 0.00000 -0.00000 0.00000 0.00000 2.45928 R14 2.61010 -0.00000 -0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 -0.00000 -0.00000 -0.00000 -0.00000 2.18792 R16 2.04213 0.00000 -0.00000 0.00000 0.00000 2.04213 R17 2.04379 0.00000 0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 -0.00000 -0.00000 0.00000 0.00000 2.92940 R19 2.06227 -0.00000 -0.00000 0.00000 -0.00000 2.06227 R20 2.06263 -0.00000 -0.00000 0.00000 -0.00000 2.06263 R21 2.94808 0.00000 0.00000 -0.00000 0.00000 2.94808 R22 2.87996 -0.00000 -0.00000 0.00000 0.00000 2.87996 R23 2.89993 0.00000 0.00000 0.00000 0.00000 2.89993 R24 2.84705 0.00000 0.00000 0.00000 0.00000 2.84705 R25 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 R26 2.06343 -0.00000 -0.00000 0.00000 -0.00000 2.06343 R27 2.06373 0.00000 0.00000 -0.00000 0.00000 2.06373 R28 2.06416 -0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58320 -0.00000 -0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 -0.00000 0.00000 -0.00000 0.00000 2.04057 R31 2.78605 -0.00000 0.00000 -0.00000 -0.00000 2.78605 R32 2.71805 0.00000 -0.00000 0.00000 0.00000 2.71805 R33 2.64731 -0.00000 -0.00000 -0.00000 -0.00000 2.64731 R34 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R35 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04983 0.00000 0.00000 -0.00000 0.00000 2.04983 R37 2.64540 0.00000 -0.00000 0.00000 -0.00000 2.64540 R38 2.04852 0.00000 -0.00000 0.00000 0.00000 2.04852 R39 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R40 2.62105 0.00000 -0.00000 -0.00000 -0.00000 2.62105 R41 2.04872 0.00000 -0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63477 -0.00000 -0.00000 0.00000 -0.00000 2.63477 R44 2.63587 0.00000 -0.00000 0.00000 -0.00000 2.63587 R45 2.62003 -0.00000 -0.00000 0.00000 -0.00000 2.62003 R46 2.04525 0.00000 0.00000 0.00000 0.00000 2.04525 R47 2.61831 0.00000 0.00000 -0.00000 0.00000 2.61831 R48 2.62919 -0.00000 -0.00000 -0.00000 -0.00000 2.62919 R49 2.04712 0.00000 -0.00000 0.00000 0.00000 2.04712 R50 2.61669 -0.00000 0.00000 -0.00000 -0.00000 2.61669 R51 2.04773 -0.00000 0.00000 -0.00000 0.00000 2.04773 A1 1.56221 -0.00000 -0.00000 -0.00000 -0.00000 1.56220 A2 1.87019 0.00000 0.00000 -0.00000 0.00000 1.87019 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11010 0.00000 0.00000 0.00000 0.00000 2.11010 A5 2.25696 -0.00000 -0.00000 -0.00000 -0.00000 2.25696 A6 1.79034 -0.00000 0.00000 -0.00000 -0.00000 1.79034 A7 1.78701 -0.00000 -0.00000 0.00000 -0.00000 1.78701 A8 1.95474 -0.00000 -0.00000 0.00000 -0.00000 1.95473 A9 2.00678 0.00000 0.00000 -0.00000 0.00000 2.00678 A10 2.12408 0.00000 0.00000 -0.00000 0.00000 2.12408 A11 2.15231 -0.00000 -0.00000 0.00000 -0.00000 2.15231 A12 1.92665 0.00000 0.00000 -0.00000 0.00000 1.92665 A13 2.14307 -0.00000 -0.00000 0.00000 -0.00000 2.14307 A14 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94488 -0.00000 0.00000 0.00000 0.00000 1.94488 A16 1.90357 -0.00000 -0.00000 0.00000 -0.00000 1.90357 A17 1.85871 0.00000 0.00000 0.00000 0.00000 1.85871 A18 1.93203 0.00000 -0.00000 -0.00000 -0.00000 1.93203 A19 1.91832 -0.00000 0.00000 0.00000 0.00000 1.91832 A20 1.90455 -0.00000 -0.00000 0.00000 -0.00000 1.90455 A21 1.91323 0.00000 0.00000 0.00000 0.00000 1.91323 A22 1.93146 0.00000 0.00000 0.00000 0.00000 1.93146 A23 1.86668 -0.00000 -0.00000 -0.00000 -0.00000 1.86668 A24 1.92012 -0.00000 0.00000 -0.00000 0.00000 1.92012 A25 1.90626 0.00000 -0.00000 -0.00000 -0.00000 1.90626 A26 1.92525 0.00000 0.00000 -0.00000 0.00000 1.92525 A27 1.93770 0.00000 0.00000 -0.00000 0.00000 1.93770 A28 1.92767 -0.00000 0.00000 0.00000 0.00000 1.92767 A29 1.88702 -0.00000 0.00000 -0.00000 -0.00000 1.88702 A30 1.91087 0.00000 0.00000 -0.00000 -0.00000 1.91087 A31 1.91011 -0.00000 -0.00000 -0.00000 -0.00000 1.91011 A32 1.88964 -0.00000 -0.00000 0.00000 -0.00000 1.88964 A33 1.91705 -0.00000 0.00000 -0.00000 -0.00000 1.91705 A34 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A35 1.92856 -0.00000 -0.00000 0.00000 0.00000 1.92856 A36 1.90015 0.00000 0.00000 0.00000 0.00000 1.90015 A37 1.89871 0.00000 -0.00000 0.00000 0.00000 1.89871 A38 1.89408 -0.00000 -0.00000 0.00000 -0.00000 1.89408 A39 1.98777 0.00000 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2.09026 A58 2.09188 0.00000 -0.00000 -0.00000 -0.00000 2.09188 A59 2.10104 -0.00000 0.00000 -0.00000 0.00000 2.10104 A60 2.08712 -0.00000 -0.00000 -0.00000 -0.00000 2.08711 A61 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A62 2.10304 0.00000 0.00000 0.00000 0.00000 2.10304 A63 2.10460 0.00000 -0.00000 0.00000 -0.00000 2.10460 A64 2.08331 0.00000 -0.00000 0.00000 -0.00000 2.08331 A65 2.09525 -0.00000 0.00000 -0.00000 0.00000 2.09525 A66 2.10619 -0.00000 -0.00000 -0.00000 -0.00000 2.10619 A67 2.12969 0.00000 0.00000 0.00000 0.00000 2.12969 A68 2.04686 0.00000 -0.00000 0.00000 -0.00000 2.04686 A69 2.08798 0.00000 0.00000 -0.00000 0.00000 2.08798 A70 2.09456 -0.00000 0.00000 -0.00000 -0.00000 2.09456 A71 2.10063 0.00000 -0.00000 0.00000 0.00000 2.10063 A72 2.06855 0.00000 0.00000 -0.00000 0.00000 2.06855 A73 2.07361 0.00000 -0.00000 0.00000 -0.00000 2.07361 A74 2.14102 -0.00000 0.00000 -0.00000 0.00000 2.14102 A75 2.06273 0.00000 -0.00000 0.00000 -0.00000 2.06273 A76 2.09680 -0.00000 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0.00000 0.00216 D83 0.00832 0.00000 0.00000 0.00000 0.00000 0.00832 D84 -3.14082 0.00000 0.00000 -0.00000 0.00000 -3.14082 D85 0.00696 -0.00000 0.00000 0.00000 0.00000 0.00697 D86 3.13916 -0.00000 -0.00000 0.00000 -0.00000 3.13916 D87 -3.11596 0.00000 0.00000 -0.00000 0.00000 -3.11596 D88 0.01623 0.00000 0.00000 0.00000 0.00000 0.01623 D89 3.13914 -0.00000 -0.00000 0.00000 -0.00000 3.13914 D90 0.00129 0.00000 -0.00000 0.00000 -0.00000 0.00129 D91 0.00689 0.00000 -0.00000 0.00000 0.00000 0.00689 D92 -3.13096 0.00000 0.00000 0.00000 0.00000 -3.13095 D93 3.14069 0.00000 0.00000 -0.00000 0.00000 3.14069 D94 0.00238 0.00000 0.00000 -0.00000 0.00000 0.00238 D95 -0.00465 0.00000 0.00000 -0.00000 -0.00000 -0.00465 D96 3.14022 -0.00000 -0.00000 0.00000 -0.00000 3.14022 D97 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D98 -3.13421 -0.00000 -0.00000 0.00000 -0.00000 -3.13421 D99 3.13807 0.00000 0.00000 -0.00000 0.00000 3.13807 D100 0.00408 -0.00000 -0.00000 0.00000 -0.00000 0.00408 D101 -3.11013 0.00000 -0.00000 -0.00000 -0.00000 -3.11013 D102 0.02546 0.00000 0.00000 -0.00000 -0.00000 0.02546 D103 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D104 3.13583 0.00000 0.00000 -0.00000 0.00000 3.13583 D105 -0.02050 -0.00000 -0.00000 0.00000 -0.00000 -0.02050 D106 3.10838 -0.00000 0.00000 0.00000 0.00000 3.10838 D107 -3.13041 -0.00000 -0.00000 0.00000 -0.00000 -3.13041 D108 -0.00154 -0.00000 0.00000 0.00000 0.00000 -0.00154 D109 3.14065 0.00000 0.00000 0.00000 0.00000 3.14065 D110 0.00121 -0.00000 -0.00000 0.00000 -0.00000 0.00121 D111 0.00507 -0.00000 -0.00000 -0.00000 -0.00000 0.00507 D112 -3.13437 -0.00000 -0.00000 -0.00000 -0.00000 -3.13437 D113 -3.14079 -0.00000 -0.00000 0.00000 -0.00000 -3.14079 D114 -0.00006 0.00000 0.00000 -0.00000 0.00000 -0.00006 D115 -0.00135 -0.00000 0.00000 0.00000 0.00000 -0.00135 D116 3.13938 0.00000 0.00000 0.00000 0.00000 3.13938 D117 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 3.14050 0.00000 0.00000 -0.00000 0.00000 3.14050 D119 -3.14066 -0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D120 -0.00021 0.00000 0.00000 -0.00000 0.00000 -0.00021 D121 3.13044 0.00000 0.00000 -0.00000 0.00000 3.13044 D122 0.00140 -0.00000 -0.00000 -0.00000 -0.00000 0.00140 D123 -0.01004 0.00000 0.00000 -0.00000 0.00000 -0.01003 D124 -3.13907 -0.00000 -0.00000 -0.00000 -0.00000 -3.13907 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=-3.161224D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963062 7.943621 6.660926 2 9 0 -2.017621 10.800385 2.891142 3 9 0 2.343923 9.541034 -0.062678 4 8 0 1.107467 8.410660 4.434438 5 7 0 1.136155 11.165369 5.059631 6 7 0 2.178868 10.894571 5.869969 7 7 0 2.712406 12.542390 4.419274 8 7 0 -0.481841 7.355696 6.489842 9 7 0 3.710800 4.230053 12.044760 10 6 0 3.096938 11.744512 5.450717 11 6 0 1.473334 12.143697 4.199521 12 6 0 -0.086389 10.390966 5.135932 13 6 0 -0.045353 9.171862 4.179309 14 6 0 -1.329325 8.305114 4.363562 15 6 0 -1.300544 7.076321 3.444776 16 6 0 -1.461619 7.858335 5.796292 17 6 0 -2.194852 7.254243 8.033326 18 6 0 -0.875563 7.013294 7.768697 19 6 0 2.937364 4.703002 11.324610 20 6 0 0.107868 6.426481 8.697198 21 6 0 -0.142393 6.376803 10.074662 22 6 0 0.779890 5.809686 10.939796 23 6 0 1.975703 5.289855 10.430405 24 6 0 2.242072 5.342116 9.058070 25 6 0 1.310283 5.908309 8.200770 26 6 0 0.057530 9.665802 2.741241 27 6 0 1.171731 9.358328 1.961514 28 6 0 1.260267 9.850205 0.668264 29 6 0 0.278756 10.647987 0.102642 30 6 0 -0.837664 10.960987 0.871647 31 6 0 -0.925915 10.468059 2.162621 32 1 0 4.074893 11.795158 5.907706 33 1 0 0.791932 12.527189 3.452311 34 1 0 0.984174 7.984355 5.301524 35 1 0 -2.195667 8.924079 4.116270 36 1 0 -2.751508 7.048832 8.935524 37 1 0 -1.056078 6.799247 10.478823 38 1 0 0.585248 5.774299 12.005622 39 1 0 3.171135 4.938425 8.671767 40 1 0 1.505857 5.946572 7.135441 41 1 0 1.964087 8.743462 2.368306 42 1 0 0.391093 11.011762 -0.911537 43 1 0 -1.638640 11.581021 0.486664 44 1 0 -0.933310 11.037673 4.900458 45 1 0 -0.173294 10.049968 6.169147 46 1 0 -0.411222 6.478185 3.653650 47 1 0 -2.187158 6.460175 3.608842 48 1 0 -1.280117 7.382866 2.396567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823508 0.000000 3 F 8.713361 5.416095 0.000000 4 O 4.663109 4.225958 4.799023 0.000000 5 N 5.454116 3.844719 5.507742 2.824908 0.000000 6 N 5.981067 5.147116 6.087332 3.062428 1.348047 7 N 7.640983 5.267156 5.406646 4.432522 2.188793 8 N 2.555657 5.212979 7.462987 2.804200 4.379158 9 N 9.344339 12.640126 13.291536 9.064867 10.174450 10 C 7.254996 5.796681 5.984971 4.013151 2.081592 11 C 6.586407 3.962715 5.069332 3.758272 1.345587 12 C 4.073126 2.989376 5.801237 2.416402 1.449184 13 C 4.022440 2.863792 4.882559 1.404818 2.478910 14 C 2.842121 2.977944 5.883184 2.440107 3.839813 15 C 3.722875 3.832670 5.626649 2.925475 5.026486 16 C 1.734704 4.171893 7.186178 2.959715 4.269376 17 C 1.717227 6.248887 9.559036 5.019424 5.935939 18 C 2.539747 6.279881 8.836572 4.123388 5.350306 19 C 8.189419 11.526202 12.386649 8.035529 9.179134 20 C 3.984812 7.573575 9.562208 4.807005 6.061875 21 C 4.697306 8.642194 10.906869 6.124611 7.050928 22 C 6.072239 9.874917 11.722781 7.013705 7.961570 23 C 6.755949 10.156430 11.327529 6.815049 8.004481 24 C 6.293452 9.271931 10.041382 5.664033 7.149884 25 C 4.977458 7.949812 9.085686 4.526385 6.126480 26 C 5.239638 2.369810 3.620101 2.354711 2.964298 27 C 6.417350 3.621561 2.346225 2.649067 3.586780 28 C 7.575194 4.072908 1.343195 4.034811 4.585756 29 C 7.799620 3.615565 2.348954 4.945387 5.057130 30 C 6.865680 2.344451 3.607177 4.793869 4.634322 31 C 5.545945 1.353885 4.062410 3.678136 3.623677 32 H 8.058193 6.870805 6.612324 4.736133 3.122827 33 H 6.738270 3.345198 4.866307 4.243812 2.134601 34 H 4.174962 4.769774 5.748638 0.974052 3.193816 35 H 2.832926 2.247924 6.200977 3.357905 4.124845 36 H 2.453406 7.151734 10.636829 6.083260 6.861658 37 H 4.418429 8.631720 11.410550 6.619077 7.296338 38 H 6.772166 10.728943 12.764212 8.034050 8.809877 39 H 7.120607 9.731464 9.907514 5.854067 7.480876 40 H 4.917784 7.347685 8.089217 3.677753 5.628633 41 H 6.583550 4.512016 2.586519 2.261295 3.714073 42 H 8.832103 4.506323 2.587884 5.988186 6.019432 43 H 7.287406 2.556273 4.508229 5.759966 5.365098 44 H 4.097840 2.295515 6.132937 3.359040 2.079502 45 H 3.530063 3.835360 6.740255 2.708670 2.046901 46 H 4.207505 4.673687 5.548240 2.578858 5.132334 47 H 3.481071 4.402415 6.595638 3.916702 5.940374 48 H 4.618605 3.530999 4.882545 3.303005 5.218967 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470711 6.433682 0.000000 9 N 9.213612 11.324300 7.629219 0.000000 10 C 1.319479 1.359539 5.757529 10.016253 0.000000 11 C 2.201929 1.320056 5.656257 11.365729 2.088283 12 C 2.433889 3.602149 3.346987 10.005368 3.473434 13 C 3.282258 4.361569 2.971119 10.019754 4.255467 14 C 4.613239 5.856040 2.478042 10.050362 5.709918 15 C 5.706742 6.850644 3.165557 10.352513 6.719646 16 C 4.741023 6.423320 1.301393 8.886040 6.000186 17 C 6.087818 8.068894 2.308038 7.753325 7.405094 18 C 5.291411 7.393447 1.381204 6.860457 6.598350 19 C 8.286371 10.449415 6.488661 1.157800 9.171202 20 C 5.678564 7.904973 2.466499 5.386240 6.910545 21 C 6.593779 8.840122 3.731539 4.830830 7.790150 22 C 7.315486 9.569803 4.876905 3.508051 8.409570 23 C 7.228534 9.448582 5.082840 2.596128 8.229038 24 C 6.402948 8.578088 4.250882 3.509153 7.398275 25 C 5.572242 7.763807 2.869479 4.832730 6.694490 26 C 3.974782 4.258982 4.436160 11.377574 4.571684 27 C 4.318610 4.307263 5.220210 11.593874 4.644871 28 C 5.384447 4.840108 6.568736 12.923462 5.462015 29 C 6.077277 5.305161 7.225927 13.985099 6.143812 30 C 5.838416 5.262081 6.684973 13.814212 6.087929 31 C 4.854485 4.757385 5.348724 12.572530 5.350163 32 H 2.099379 2.151779 6.388390 9.748169 1.080648 33 H 3.230186 2.150226 6.131348 12.296033 3.149486 34 H 3.196839 4.953871 1.989099 8.185383 4.315647 35 H 5.108313 6.105176 3.321276 10.944459 6.143879 36 H 6.963903 8.968281 3.350659 7.705471 8.270285 37 H 6.962621 9.159875 4.068335 5.637024 8.184439 38 H 8.148807 10.386748 5.836379 3.486446 9.215140 39 H 6.656602 8.724358 4.893692 3.488568 7.530172 40 H 5.151413 7.234510 2.520589 5.648860 6.243872 41 H 4.115222 4.381588 4.989541 10.819225 4.448698 42 H 7.014179 6.012393 8.301160 14.995921 6.952466 43 H 6.635100 5.943169 7.431669 14.705197 6.862524 44 H 3.262834 3.973281 4.035706 10.906534 4.128596 45 H 2.517047 4.195413 2.730778 9.136762 3.752604 46 H 5.578988 6.864242 2.969680 9.615399 6.578057 47 H 6.621083 7.852125 3.465577 10.532049 7.696647 48 H 6.030023 6.830248 4.170478 11.310929 6.892779 11 12 13 14 15 11 C 0.000000 12 C 2.526196 0.000000 13 C 3.337458 1.550170 0.000000 14 C 4.755684 2.547985 1.560059 0.000000 15 C 5.826005 3.914211 2.550751 1.534577 0.000000 16 C 5.433963 2.956612 2.519086 1.506595 2.483368 17 C 7.215290 4.762304 4.811554 3.914158 4.678272 18 C 6.676629 4.354643 4.269938 3.670101 4.345213 19 C 10.405490 8.932847 8.939946 8.923902 9.256581 20 C 7.401362 5.332682 5.288848 4.937123 5.476664 21 C 8.389572 6.364566 6.525102 6.143602 6.766537 22 C 9.275337 7.444690 7.595356 7.343215 7.880856 23 C 9.276392 7.635772 7.630914 7.538009 7.919866 24 C 8.393925 6.804101 6.610717 6.600958 6.860515 25 C 7.410577 5.606973 5.353567 5.237974 5.549788 26 C 3.204848 2.506216 1.524008 2.531158 3.007446 27 C 3.585794 3.567371 2.536667 3.624138 3.676923 28 C 4.216074 4.697442 3.806866 4.769541 4.686278 29 C 4.522012 5.053059 4.347782 5.121565 5.140121 30 C 4.220695 4.367318 3.843092 4.414620 4.682508 31 C 3.565546 3.090522 2.553928 3.112108 3.645292 32 H 3.131690 4.459109 5.181261 6.615917 7.564969 33 H 1.081526 2.858229 3.533807 4.812071 5.838704 34 H 4.330568 2.639186 1.931183 2.516930 3.080905 35 H 4.882053 2.764150 2.165461 1.093078 2.160175 36 H 8.138592 5.719233 5.869592 4.950120 5.679293 37 H 8.625005 6.510548 6.806963 6.303865 7.043746 38 H 10.114008 8.304057 8.555248 8.274763 8.862255 39 H 8.648668 7.269374 6.960601 7.081621 7.203329 40 H 6.857481 5.126980 4.641925 4.613490 4.772130 41 H 3.893044 3.818177 2.738816 3.875534 3.820466 42 H 5.345600 6.097972 5.430693 6.173528 6.109566 43 H 4.877119 5.043947 4.688095 5.085035 5.399727 44 H 2.739807 1.091309 2.188556 2.812822 4.236293 45 H 3.312780 1.091497 2.178737 2.764247 4.187537 46 H 5.995628 4.196729 2.768768 2.164384 1.091919 47 H 6.786054 4.711300 3.502286 2.170087 1.092080 48 H 5.787716 4.240021 2.811285 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737537 6.609162 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715903 3.024821 2.502025 3.721409 1.400894 22 C 5.973019 4.402659 3.774263 2.455102 2.421011 23 C 6.315638 5.195993 4.264347 1.438329 2.790114 24 C 5.539665 4.938889 3.764966 2.455422 2.420930 25 C 4.155426 3.758398 2.487088 3.722705 1.400266 26 C 3.861098 6.236585 5.760362 10.324584 6.780055 27 C 4.887743 7.254513 6.588928 10.604579 7.422733 28 C 6.137823 8.539380 7.938891 11.952576 8.804186 29 C 6.574855 8.973962 8.562234 12.974730 9.576884 30 C 5.853879 8.177503 7.947013 12.754515 9.093681 31 C 4.505685 6.812047 6.585289 11.493600 7.752661 32 H 6.794405 8.027943 7.129974 8.996416 7.234725 33 H 5.689546 7.596745 7.198247 11.304595 8.074368 34 H 2.498516 4.254646 3.238600 7.131605 3.837380 35 H 2.120639 4.258131 4.328279 9.804370 5.703435 36 H 3.489110 1.079825 2.209506 6.601053 2.936010 37 H 4.817907 2.735742 2.724552 4.588809 2.160535 38 H 6.862118 5.069352 4.649797 2.672808 3.405716 39 H 6.185195 5.879153 4.636419 2.673509 3.405666 40 H 3.775457 4.026345 2.685158 4.598349 2.150295 41 H 4.926459 7.183801 6.342028 9.873600 6.990624 42 H 7.640131 10.040749 9.640468 14.000259 10.650484 43 H 6.487054 8.716793 8.629856 13.627473 9.850504 44 H 3.345118 5.071557 4.942242 9.817327 6.063199 45 H 2.569446 3.921471 3.503303 8.052641 4.427160 46 H 2.756640 4.792199 4.175592 8.556164 5.070454 47 H 2.695588 4.495182 4.396660 9.427697 5.582083 48 H 3.437608 5.711947 5.400003 10.231265 6.522203 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428475 1.398923 0.000000 25 C 2.416863 2.791650 2.407601 1.387000 0.000000 26 C 8.039685 9.088879 9.052709 7.960453 6.744968 27 C 8.742973 9.662088 9.429792 8.224154 7.130929 28 C 10.124836 11.048119 10.798521 9.574741 8.501747 29 C 10.856407 11.878729 11.758057 10.592761 9.439718 30 C 10.305029 11.424536 11.465018 10.395866 9.157472 31 C 8.941626 10.082113 10.177890 9.157437 7.889940 32 H 8.031662 8.485567 8.196364 7.411193 6.896100 33 H 9.086019 10.059196 10.122950 9.227823 8.162483 34 H 5.161029 6.046572 5.877830 4.761867 3.580774 35 H 6.797572 8.069318 8.395012 7.546216 6.170065 36 H 2.925190 4.245392 5.260722 5.278611 4.282383 37 H 1.084724 2.136002 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875115 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332242 9.136728 8.770689 7.509952 6.517913 42 H 11.935829 12.948624 12.801987 11.617404 10.484478 43 H 11.011464 12.183003 12.309356 11.289502 10.019144 44 H 7.008683 8.169486 8.489999 7.733574 6.498935 45 H 5.361543 6.453498 6.740563 6.028577 4.845805 46 H 6.427437 7.413067 7.282442 6.126858 4.895370 47 H 6.781950 7.935326 8.076682 7.110712 5.798488 48 H 7.826859 8.927782 8.917602 7.806799 6.524820 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540746 5.471647 6.257533 7.030322 7.084557 33 H 3.038503 3.522556 3.890565 3.874923 3.430510 34 H 3.200153 3.616441 5.002472 5.883955 5.639437 35 H 2.741852 4.021308 4.968897 5.020343 4.064572 36 H 7.287549 8.328409 9.606749 10.007809 9.164818 37 H 8.326309 9.168238 10.531898 11.147185 10.472136 38 H 10.062357 10.680512 12.066663 12.865758 12.364943 39 H 8.198400 8.280136 9.582957 10.695553 10.638778 40 H 5.936271 6.206548 7.557979 8.548061 8.358922 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166665 1.083613 44 H 2.743358 3.986075 4.912569 4.963870 4.030677 45 H 3.457080 4.471200 5.688121 6.112648 5.416166 46 H 3.348599 3.696524 4.803845 5.520233 5.293100 47 H 4.008415 4.732348 5.658978 5.992657 5.437893 48 H 2.668313 3.178566 3.940602 4.284063 3.914601 31 32 33 34 35 31 C 0.000000 32 H 6.387091 0.000000 33 H 2.975619 4.164453 0.000000 34 H 4.435081 4.943907 4.908552 0.000000 35 H 2.795155 7.125466 4.727472 3.521264 0.000000 36 H 7.803597 8.848449 8.522558 5.294949 5.201031 37 H 9.090453 8.495946 9.251829 5.689599 6.804091 38 H 11.009072 9.252726 10.899696 7.070249 8.938483 39 H 9.472679 7.447926 9.512763 5.041728 8.089534 40 H 7.147468 6.504862 7.574936 2.790692 5.628696 41 H 3.371744 5.127934 4.106775 3.184375 4.515701 42 H 3.388299 7.790133 4.636848 6.936791 6.027320 43 H 2.134360 7.878960 3.949427 6.557289 4.532511 44 H 2.796474 5.164342 2.700416 3.627720 2.583753 45 H 4.097986 4.600123 3.801248 2.521757 3.093853 46 H 4.290358 7.312742 6.170783 2.632711 3.062786 47 H 4.443582 8.541668 6.760779 3.904567 2.515626 48 H 3.114259 7.776410 5.645533 3.731968 2.484139 36 37 38 39 40 36 H 0.000000 37 H 2.306197 0.000000 38 H 4.709976 2.464870 0.000000 39 H 6.292939 4.959580 4.301173 0.000000 40 H 4.751887 4.297530 4.959422 2.479881 0.000000 41 H 8.260567 8.870280 10.178163 7.461159 5.546003 42 H 11.070022 12.230286 13.939933 11.681343 9.573542 43 H 9.652070 11.092700 13.090076 11.586800 9.265048 44 H 5.958058 7.006960 8.971760 8.262570 6.071573 45 H 4.827717 5.469900 7.274694 6.601225 4.537745 46 H 5.805237 6.863083 8.440608 6.354970 4.010072 47 H 5.388744 6.970721 8.869193 7.527300 5.132159 48 H 6.710778 8.106397 9.919729 8.072613 5.681683 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529593 0.000000 44 H 4.479969 5.961041 4.502699 0.000000 45 H 4.552115 7.167961 6.064815 1.778415 0.000000 46 H 3.525008 6.483669 6.129868 4.755633 4.375154 47 H 4.897465 6.913620 6.022618 4.918729 4.847414 48 H 3.518080 5.187040 4.626097 4.443801 4.750879 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361364 0.0722605 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9198315433 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000009 0.000013 -0.000015 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000030 -0.000002 -0.000001 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 573. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 2984 2517. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 573. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2767 371. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000094 -0.000003403 -0.000001537 2 9 -0.000001027 -0.000001411 -0.000000322 3 9 0.000001373 0.000003432 0.000001110 4 8 0.000000550 0.000001035 0.000000309 5 7 -0.000002356 0.000000753 0.000001183 6 7 -0.000002356 0.000001684 0.000001447 7 7 -0.000003060 0.000002432 0.000002145 8 7 0.000000591 -0.000001014 -0.000000877 9 7 0.000001213 0.000001229 0.000000150 10 6 -0.000002987 0.000002605 0.000002047 11 6 -0.000002773 0.000001393 0.000001539 12 6 -0.000001600 -0.000000348 0.000000348 13 6 -0.000000119 0.000000060 -0.000000019 14 6 0.000000628 -0.000001222 -0.000000679 15 6 0.000002180 -0.000000919 -0.000001074 16 6 0.000000526 -0.000001746 -0.000000949 17 6 0.000000022 -0.000003025 -0.000001365 18 6 0.000000424 -0.000001801 -0.000000897 19 6 0.000001071 0.000000691 -0.000000034 20 6 0.000000620 -0.000001147 -0.000000671 21 6 0.000000046 -0.000001803 -0.000000791 22 6 0.000000231 -0.000001190 -0.000000586 23 6 0.000000907 0.000000092 -0.000000235 24 6 0.000001480 0.000000709 -0.000000088 25 6 0.000001278 0.000000153 -0.000000377 26 6 0.000000099 0.000000504 0.000000224 27 6 0.000000648 0.000001792 0.000000600 28 6 0.000000734 0.000002230 0.000000794 29 6 0.000000287 0.000001479 0.000000572 30 6 -0.000000347 0.000000250 0.000000183 31 6 -0.000000401 -0.000000244 0.000000092 32 1 -0.000003222 0.000003310 0.000002471 33 1 -0.000002899 0.000001014 0.000001285 34 1 0.000000570 0.000000622 0.000000101 35 1 0.000000203 -0.000001971 -0.000000922 36 1 -0.000000087 -0.000003819 -0.000001681 37 1 -0.000000506 -0.000002735 -0.000001072 38 1 -0.000000187 -0.000001666 -0.000000695 39 1 0.000001975 0.000001704 0.000000142 40 1 0.000001687 0.000000613 -0.000000257 41 1 0.000001074 0.000002389 0.000000732 42 1 0.000000343 0.000001884 0.000000735 43 1 -0.000000759 -0.000000377 0.000000053 44 1 -0.000002057 -0.000000984 0.000000202 45 1 -0.000001700 -0.000000668 0.000000195 46 1 0.000002612 -0.000000165 -0.000000906 47 1 0.000002670 -0.000001789 -0.000001641 48 1 0.000002309 -0.000000611 -0.000000985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003819 RMS 0.000001444 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 0.000000038 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= -6.55D-11 DEPred=-3.16D-11 R= 2.07D+00 Trust test= 2.07D+00 RLast= 7.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04585 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-3.27124140D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21330453D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001822 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 -0.00000 0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 0.00000 0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 0.00000 0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 0.00000 0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 0.00000 0.00000 0.00000 0.00000 2.65472 R6 1.84069 -0.00000 0.00000 0.00000 0.00000 1.84069 R7 2.54744 -0.00000 0.00000 0.00000 0.00000 2.54744 R8 2.54279 0.00000 0.00000 0.00000 0.00000 2.54279 R9 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 0.00000 0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 -0.00000 0.00000 -0.00000 -0.00000 2.45928 R14 2.61010 0.00000 0.00000 0.00000 0.00000 2.61010 R15 2.18792 -0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 R17 2.04379 0.00000 0.00000 0.00000 0.00000 2.04379 R18 2.92940 -0.00000 0.00000 0.00000 0.00000 2.92940 R19 2.06227 -0.00000 0.00000 -0.00000 -0.00000 2.06227 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.94808 0.00000 0.00000 -0.00000 -0.00000 2.94808 R22 2.87996 -0.00000 0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 -0.00000 0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 -0.00000 0.00000 -0.00000 -0.00000 2.84705 R25 2.06562 -0.00000 0.00000 -0.00000 -0.00000 2.06562 R26 2.06343 -0.00000 0.00000 0.00000 0.00000 2.06343 R27 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R28 2.06416 -0.00000 0.00000 -0.00000 -0.00000 2.06416 R29 2.58320 0.00000 0.00000 0.00000 0.00000 2.58320 R30 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R31 2.78605 0.00000 0.00000 0.00000 0.00000 2.78605 R32 2.71805 -0.00000 0.00000 -0.00000 -0.00000 2.71805 R33 2.64731 0.00000 0.00000 0.00000 0.00000 2.64731 R34 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R35 2.61895 0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04983 0.00000 0.00000 -0.00000 -0.00000 2.04983 R37 2.64540 -0.00000 0.00000 0.00000 0.00000 2.64540 R38 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 R39 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R40 2.62105 0.00000 0.00000 0.00000 0.00000 2.62105 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63477 -0.00000 0.00000 -0.00000 -0.00000 2.63477 R44 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R45 2.62003 -0.00000 0.00000 0.00000 0.00000 2.62003 R46 2.04525 -0.00000 0.00000 -0.00000 -0.00000 2.04525 R47 2.61831 -0.00000 0.00000 -0.00000 -0.00000 2.61831 R48 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61669 0.00000 0.00000 0.00000 0.00000 2.61669 R51 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 A1 1.56220 0.00000 0.00000 0.00000 0.00000 1.56221 A2 1.87019 0.00000 0.00000 -0.00000 -0.00000 1.87019 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11010 0.00000 0.00000 -0.00000 -0.00000 2.11010 A5 2.25696 0.00000 0.00000 0.00000 0.00000 2.25696 A6 1.79034 0.00000 0.00000 0.00000 0.00000 1.79034 A7 1.78701 -0.00000 0.00000 -0.00000 -0.00000 1.78701 A8 1.95473 0.00000 0.00000 0.00000 0.00000 1.95474 A9 2.00678 0.00000 0.00000 0.00000 0.00000 2.00678 A10 2.12408 -0.00000 0.00000 -0.00000 -0.00000 2.12408 A11 2.15231 -0.00000 0.00000 0.00000 0.00000 2.15231 A12 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.14307 -0.00000 0.00000 -0.00000 -0.00000 2.14307 A14 2.21343 -0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94488 -0.00000 0.00000 -0.00000 -0.00000 1.94488 A16 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A17 1.85871 -0.00000 0.00000 -0.00000 -0.00000 1.85871 A18 1.93203 -0.00000 0.00000 0.00000 0.00000 1.93203 A19 1.91832 0.00000 0.00000 -0.00000 -0.00000 1.91832 A20 1.90455 -0.00000 0.00000 0.00000 0.00000 1.90455 A21 1.91323 -0.00000 0.00000 -0.00000 -0.00000 1.91323 A22 1.93146 -0.00000 0.00000 -0.00000 -0.00000 1.93146 A23 1.86668 0.00000 0.00000 -0.00000 -0.00000 1.86668 A24 1.92012 0.00000 0.00000 0.00000 0.00000 1.92012 A25 1.90626 -0.00000 0.00000 0.00000 0.00000 1.90626 A26 1.92525 -0.00000 0.00000 0.00000 0.00000 1.92525 A27 1.93770 -0.00000 0.00000 -0.00000 -0.00000 1.93770 A28 1.92767 0.00000 0.00000 -0.00000 -0.00000 1.92767 A29 1.88702 0.00000 0.00000 0.00000 0.00000 1.88702 A30 1.91087 -0.00000 0.00000 -0.00000 -0.00000 1.91087 A31 1.91011 0.00000 0.00000 0.00000 0.00000 1.91011 A32 1.88964 0.00000 0.00000 0.00000 0.00000 1.88964 A33 1.91705 0.00000 0.00000 -0.00000 -0.00000 1.91705 A34 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A35 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A36 1.90015 -0.00000 0.00000 -0.00000 -0.00000 1.90015 A37 1.89871 -0.00000 0.00000 0.00000 0.00000 1.89871 A38 1.89408 -0.00000 0.00000 -0.00000 -0.00000 1.89408 A39 1.98777 0.00000 0.00000 -0.00000 -0.00000 1.98777 A40 2.13580 0.00000 0.00000 0.00000 0.00000 2.13580 A41 2.15943 -0.00000 0.00000 -0.00000 -0.00000 2.15943 A42 1.92602 -0.00000 0.00000 0.00000 0.00000 1.92602 A43 2.11004 0.00000 0.00000 -0.00000 -0.00000 2.11004 A44 2.24687 0.00000 0.00000 0.00000 0.00000 2.24687 A45 1.99397 -0.00000 0.00000 -0.00000 -0.00000 1.99397 A46 2.08477 -0.00000 0.00000 -0.00000 -0.00000 2.08477 A47 2.20435 0.00000 0.00000 0.00000 0.00000 2.20435 A48 2.11087 0.00000 0.00000 0.00000 0.00000 2.11087 A49 2.09071 -0.00000 0.00000 0.00000 0.00000 2.09072 A50 2.08160 -0.00000 0.00000 -0.00000 -0.00000 2.08159 A51 2.10532 -0.00000 0.00000 0.00000 0.00000 2.10532 A52 2.09789 0.00000 0.00000 0.00000 0.00000 2.09789 A53 2.07982 0.00000 0.00000 -0.00000 -0.00000 2.07982 A54 2.08665 -0.00000 0.00000 0.00000 0.00000 2.08665 A55 2.10323 0.00000 0.00000 -0.00000 -0.00000 2.10323 A56 2.09327 -0.00000 0.00000 0.00000 0.00000 2.09327 A57 2.09026 0.00000 0.00000 0.00000 0.00000 2.09026 A58 2.09188 -0.00000 0.00000 0.00000 0.00000 2.09188 A59 2.10104 0.00000 0.00000 -0.00000 -0.00000 2.10104 A60 2.08711 -0.00000 0.00000 0.00000 0.00000 2.08712 A61 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A62 2.10304 -0.00000 0.00000 -0.00000 -0.00000 2.10304 A63 2.10460 -0.00000 0.00000 0.00000 0.00000 2.10460 A64 2.08331 0.00000 0.00000 0.00000 0.00000 2.08331 A65 2.09525 0.00000 0.00000 -0.00000 -0.00000 2.09525 A66 2.10619 0.00000 0.00000 0.00000 0.00000 2.10619 A67 2.12969 -0.00000 0.00000 -0.00000 -0.00000 2.12969 A68 2.04686 -0.00000 0.00000 -0.00000 -0.00000 2.04686 A69 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A70 2.09456 -0.00000 0.00000 -0.00000 -0.00000 2.09456 A71 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A72 2.06855 -0.00000 0.00000 -0.00000 -0.00000 2.06855 A73 2.07361 -0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.14102 0.00000 0.00000 -0.00000 -0.00000 2.14102 A75 2.06273 -0.00000 0.00000 0.00000 0.00000 2.06273 A76 2.09680 0.00000 0.00000 0.00000 0.00000 2.09680 A77 2.12366 -0.00000 0.00000 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-0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 D121 3.13044 -0.00000 0.00000 -0.00000 -0.00000 3.13044 D122 0.00140 -0.00000 0.00000 0.00000 0.00000 0.00140 D123 -0.01003 -0.00000 0.00000 0.00000 0.00000 -0.01003 D124 -3.13907 -0.00000 0.00000 0.00000 0.00000 -3.13907 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 0.000018 0.000004 NO Predicted change in Energy=-1.228637D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963062 7.943629 6.660931 2 9 0 -2.017624 10.800387 2.891136 3 9 0 2.343919 9.541025 -0.062680 4 8 0 1.107463 8.410664 4.434439 5 7 0 1.136156 11.165366 5.059634 6 7 0 2.178856 10.894571 5.869990 7 7 0 2.712428 12.542366 4.419280 8 7 0 -0.481844 7.355699 6.489842 9 7 0 3.710808 4.230057 12.044752 10 6 0 3.096938 11.744499 5.450738 11 6 0 1.473354 12.143682 4.199517 12 6 0 -0.086393 10.390972 5.135928 13 6 0 -0.045358 9.171865 4.179308 14 6 0 -1.329330 8.305117 4.363563 15 6 0 -1.300549 7.076324 3.444779 16 6 0 -1.461622 7.858340 5.796293 17 6 0 -2.194851 7.254253 8.033330 18 6 0 -0.875563 7.013299 7.768698 19 6 0 2.937370 4.703006 11.324604 20 6 0 0.107870 6.426485 8.697197 21 6 0 -0.142403 6.376778 10.074658 22 6 0 0.779882 5.809662 10.939790 23 6 0 1.975708 5.289858 10.430401 24 6 0 2.242087 5.342147 9.058069 25 6 0 1.310297 5.908340 8.200771 26 6 0 0.057525 9.665801 2.741239 27 6 0 1.171727 9.358325 1.961513 28 6 0 1.260263 9.850198 0.668261 29 6 0 0.278754 10.647980 0.102637 30 6 0 -0.837666 10.960983 0.871641 31 6 0 -0.925918 10.468058 2.162617 32 1 0 4.074888 11.795142 5.907740 33 1 0 0.791965 12.527169 3.452293 34 1 0 0.984167 7.984358 5.301525 35 1 0 -2.195672 8.924083 4.116271 36 1 0 -2.751506 7.048846 8.935531 37 1 0 -1.056098 6.799200 10.478820 38 1 0 0.585232 5.774253 12.005614 39 1 0 3.171160 4.938478 8.671767 40 1 0 1.505880 5.946625 7.135444 41 1 0 1.964082 8.743458 2.368306 42 1 0 0.391091 11.011753 -0.911542 43 1 0 -1.638642 11.581017 0.486657 44 1 0 -0.933310 11.037684 4.900448 45 1 0 -0.173307 10.049976 6.169143 46 1 0 -0.411227 6.478189 3.653650 47 1 0 -2.187163 6.460178 3.608847 48 1 0 -1.280126 7.382867 2.396569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823512 0.000000 3 F 8.713361 5.416095 0.000000 4 O 4.663106 4.225958 4.799023 0.000000 5 N 5.454111 3.844727 5.507747 2.824903 0.000000 6 N 5.981051 5.147124 6.087356 3.062431 1.348047 7 N 7.640979 5.267172 5.406645 4.432505 2.188793 8 N 2.555656 5.212982 7.462984 2.804198 4.379153 9 N 9.344340 12.640128 13.291526 9.064863 10.174439 10 C 7.254983 5.796694 5.984991 4.013145 2.081592 11 C 6.586409 3.962730 5.069322 3.758256 1.345588 12 C 4.073125 2.989375 5.801237 2.416401 1.449184 13 C 4.022439 2.863791 4.882559 1.404818 2.478910 14 C 2.842121 2.977945 5.883184 2.440106 3.839812 15 C 3.722876 3.832670 5.626648 2.925477 5.026486 16 C 1.734703 4.171896 7.186177 2.959713 4.269372 17 C 1.717227 6.248890 9.559035 5.019420 5.935932 18 C 2.539747 6.279884 8.836569 4.123385 5.350300 19 C 8.189420 11.526205 12.386640 8.035525 9.179124 20 C 3.984812 7.573578 9.562203 4.807001 6.061867 21 C 4.697305 8.642207 10.906873 6.124616 7.050939 22 C 6.072239 9.874928 11.722783 7.013709 7.961579 23 C 6.755950 10.156433 11.327522 6.815045 8.004472 24 C 6.293454 9.271924 10.041365 5.664021 7.149856 25 C 4.977460 7.949805 9.085670 4.526370 6.126450 26 C 5.239638 2.369810 3.620100 2.354711 2.964304 27 C 6.417350 3.621561 2.346225 2.649067 3.586785 28 C 7.575195 4.072908 1.343195 4.034811 4.585763 29 C 7.799622 3.615565 2.348954 4.945387 5.057138 30 C 6.865683 2.344451 3.607177 4.793869 4.634332 31 C 5.545947 1.353885 4.062410 3.678136 3.623686 32 H 8.058176 6.870818 6.612353 4.736129 3.122827 33 H 6.738280 3.345215 4.866277 4.243791 2.134601 34 H 4.174957 4.769774 5.748637 0.974052 3.193810 35 H 2.832926 2.247926 6.200979 3.357905 4.124847 36 H 2.453405 7.151737 10.636828 6.083256 6.861649 37 H 4.418428 8.631742 11.410562 6.619090 7.296366 38 H 6.772165 10.728960 12.764219 8.034058 8.809895 39 H 7.120610 9.731451 9.907488 5.854048 7.480834 40 H 4.917788 7.347669 8.089191 3.677725 5.628583 41 H 6.583548 4.512016 2.586519 2.261295 3.714074 42 H 8.832105 4.506323 2.587884 5.988186 6.019441 43 H 7.287409 2.556273 4.508229 5.759966 5.365108 44 H 4.097849 2.295513 6.132932 3.359039 2.079503 45 H 3.530054 3.835355 6.740258 2.708673 2.046900 46 H 4.207507 4.673685 5.548234 2.578858 5.132330 47 H 3.481072 4.402416 6.595637 3.916702 5.940373 48 H 4.618605 3.530997 4.882546 3.303008 5.218969 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470700 6.433670 0.000000 9 N 9.213594 11.324269 7.629219 0.000000 10 C 1.319479 1.359539 5.757515 10.016221 0.000000 11 C 2.201929 1.320056 5.656250 11.365710 2.088283 12 C 2.433889 3.602149 3.346991 10.005371 3.473434 13 C 3.282263 4.361564 2.971119 10.019754 4.255468 14 C 4.613238 5.856038 2.478042 10.050362 5.709916 15 C 5.706744 6.850639 3.165556 10.352511 6.719645 16 C 4.741013 6.423313 1.301393 8.886040 6.000176 17 C 6.087797 8.068884 2.308038 7.753327 7.405075 18 C 5.291394 7.393434 1.381205 6.860457 6.598330 19 C 8.286353 10.449386 6.488661 1.157800 9.171171 20 C 5.678545 7.904954 2.466499 5.386240 6.910521 21 C 6.593779 8.840126 3.731543 4.830830 7.790147 22 C 7.315484 9.569801 4.876907 3.508051 8.409562 23 C 7.228515 9.448556 5.082840 2.596128 8.229009 24 C 6.402910 8.578038 4.250880 3.509153 7.398224 25 C 5.572202 7.763758 2.869476 4.832730 6.694439 26 C 3.974796 4.258985 4.436160 11.377572 4.571696 27 C 4.318629 4.307261 5.220208 11.593868 4.644886 28 C 5.384469 4.840112 6.568734 12.923455 5.462036 29 C 6.077298 5.305174 7.225926 13.985093 6.143835 30 C 5.838434 5.262099 6.684973 13.814210 6.087951 31 C 4.854498 4.757399 5.348725 12.572529 5.350180 32 H 2.099379 2.151779 6.388373 9.748128 1.080648 33 H 3.230186 2.150226 6.131345 12.296018 3.149486 34 H 3.196838 4.953855 1.989095 8.185381 4.315637 35 H 5.108312 6.105181 3.321276 10.944459 6.143881 36 H 6.963879 8.968269 3.350659 7.705474 8.270262 37 H 6.962637 9.159900 4.068341 5.637023 8.184454 38 H 8.148815 10.386760 5.836383 3.486446 9.215146 39 H 6.656551 8.724288 4.893689 3.488568 7.530103 40 H 5.151354 7.234439 2.520583 5.648859 6.243801 41 H 4.115240 4.381577 4.989538 10.819217 4.448708 42 H 7.014201 6.012407 8.301159 14.995915 6.952492 43 H 6.635116 5.943191 7.431670 14.705196 6.862547 44 H 3.262832 3.973285 4.035716 10.906543 4.128596 45 H 2.517043 4.195414 2.730782 9.136771 3.752602 46 H 5.578989 6.864230 2.969679 9.615397 6.578052 47 H 6.621083 7.852121 3.465574 10.532046 7.696645 48 H 6.030031 6.830247 4.170477 11.310927 6.892785 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337452 1.550170 0.000000 14 C 4.755683 2.547985 1.560059 0.000000 15 C 5.826001 3.914211 2.550751 1.534577 0.000000 16 C 5.433961 2.956613 2.519086 1.506594 2.483368 17 C 7.215287 4.762304 4.811553 3.914158 4.678273 18 C 6.676623 4.354646 4.269938 3.670102 4.345212 19 C 10.405473 8.932850 8.939946 8.923902 9.256579 20 C 7.401352 5.332685 5.288848 4.937123 5.476663 21 C 8.389584 6.364585 6.525111 6.143606 6.766533 22 C 9.275344 7.444706 7.595364 7.343217 7.880852 23 C 9.276377 7.635775 7.630914 7.538009 7.919864 24 C 8.393888 6.804090 6.610708 6.600955 6.860516 25 C 7.410540 5.606959 5.353556 5.237970 5.549790 26 C 3.204846 2.506216 1.524008 2.531158 3.007445 27 C 3.585786 3.567372 2.536667 3.624138 3.676922 28 C 4.216069 4.697442 3.806866 4.769541 4.686277 29 C 4.522015 5.053059 4.347782 5.121565 5.140120 30 C 4.220705 4.367318 3.843092 4.414620 4.682507 31 C 3.565555 3.090522 2.553927 3.112108 3.645291 32 H 3.131690 4.459109 5.181263 6.615915 7.564969 33 H 1.081526 2.858230 3.533797 4.812071 5.838697 34 H 4.330554 2.639188 1.931183 2.516928 3.080903 35 H 4.882059 2.764149 2.165461 1.093078 2.160176 36 H 8.138588 5.719231 5.869591 4.950120 5.679295 37 H 8.625037 6.510580 6.806981 6.303872 7.043741 38 H 10.114027 8.304081 8.555261 8.274767 8.862250 39 H 8.648614 7.269353 6.960585 7.081616 7.203331 40 H 6.857423 5.126950 4.641903 4.613483 4.772136 41 H 3.893028 3.818178 2.738816 3.875533 3.820465 42 H 5.345604 6.097972 5.430693 6.173529 6.109565 43 H 4.877134 5.043947 4.688095 5.085036 5.399726 44 H 2.739811 1.091309 2.188556 2.812827 4.236296 45 H 3.312782 1.091497 2.178737 2.764243 4.187534 46 H 5.995617 4.196729 2.768766 2.164384 1.091919 47 H 6.786052 4.711300 3.502285 2.170087 1.092080 48 H 5.787714 4.240021 2.811285 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430408 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737537 6.609163 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715906 3.024818 2.502026 3.721409 1.400894 22 C 5.973021 4.402657 3.774264 2.455102 2.421011 23 C 6.315639 5.195995 4.264347 1.438328 2.790114 24 C 5.539663 4.938893 3.764966 2.455422 2.420930 25 C 4.155424 3.758402 2.487088 3.722705 1.400266 26 C 3.861098 6.236585 5.760362 10.324582 6.780054 27 C 4.887742 7.254511 6.588926 10.604573 7.422730 28 C 6.137823 8.539379 7.938889 11.952569 8.804183 29 C 6.574855 8.973962 8.562234 12.974726 9.576883 30 C 5.853880 8.177505 7.947015 12.754513 9.093681 31 C 4.505687 6.812049 6.585290 11.493600 7.752662 32 H 6.794393 8.027917 7.129949 8.996375 7.234694 33 H 5.689548 7.596751 7.198248 11.304582 8.074364 34 H 2.498512 4.254642 3.238595 7.131603 3.837376 35 H 2.120639 4.258131 4.328280 9.804370 5.703436 36 H 3.489110 1.079825 2.209507 6.601057 2.936011 37 H 4.817913 2.735736 2.724553 4.588809 2.160536 38 H 6.862120 5.069349 4.649797 2.672808 3.405717 39 H 6.185193 5.879157 4.636419 2.673509 3.405666 40 H 3.775453 4.026351 2.685159 4.598349 2.150295 41 H 4.926457 7.183798 6.342025 9.873592 6.990619 42 H 7.640132 10.040749 9.640468 14.000254 10.650482 43 H 6.487056 8.716796 8.629859 13.627473 9.850506 44 H 3.345127 5.071567 4.942253 9.817336 6.063210 45 H 2.569443 3.921467 3.503305 8.052650 4.427166 46 H 2.756640 4.792200 4.175592 8.556162 5.070454 47 H 2.695587 4.495182 4.396658 9.427693 5.582080 48 H 3.437607 5.711947 5.400003 10.231263 6.522202 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428474 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039694 9.088886 9.052707 7.960442 6.744956 27 C 8.742979 9.662092 9.429787 8.224140 7.130914 28 C 10.124841 11.048123 10.798515 9.574726 8.501732 29 C 10.856415 11.878735 11.758054 10.592748 9.439705 30 C 10.305040 11.424544 11.465017 10.395855 9.157461 31 C 8.941636 10.082122 10.177890 9.157428 7.889930 32 H 8.031651 8.485551 8.196325 7.411133 6.896042 33 H 9.086037 10.059208 10.122940 9.227791 8.162451 34 H 5.161034 6.046576 5.877827 4.761856 3.580759 35 H 6.797576 8.069322 8.395012 7.546213 6.170061 36 H 2.925185 4.245390 5.260725 5.278618 4.282391 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332245 9.136730 8.770682 7.509936 6.517897 42 H 11.935837 12.948629 12.801983 11.617391 10.484465 43 H 11.011475 12.183012 12.309356 11.289493 10.019134 44 H 7.008710 8.169510 8.490010 7.733570 6.498928 45 H 5.361565 6.453519 6.740571 6.028571 4.845796 46 H 6.427433 7.413063 7.282440 6.126860 4.895373 47 H 6.781940 7.935317 8.076679 7.110715 5.798492 48 H 7.826857 8.927780 8.917601 7.806800 6.524821 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540760 5.471667 6.257560 7.030351 7.084582 33 H 3.038491 3.522530 3.890541 3.874910 3.430510 34 H 3.200153 3.616441 5.002471 5.883955 5.639436 35 H 2.741853 4.021309 4.968898 5.020345 4.064575 36 H 7.287548 8.328407 9.606748 10.007809 9.164819 37 H 8.326327 9.168252 10.531912 11.147202 10.472155 38 H 10.062369 10.680521 12.066672 12.865769 12.364957 39 H 8.198382 8.280114 9.582934 10.695532 10.638760 40 H 5.936248 6.206523 7.557954 8.548038 8.358901 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166665 1.083613 44 H 2.743355 3.986071 4.912564 4.963865 4.030672 45 H 3.457080 4.471203 5.688122 6.112648 5.416164 46 H 3.348596 3.696519 4.803840 5.520229 5.293096 47 H 4.008415 4.732347 5.658978 5.992657 5.437894 48 H 2.668313 3.178567 3.940603 4.284062 3.914599 31 32 33 34 35 31 C 0.000000 32 H 6.387109 0.000000 33 H 2.975622 4.164453 0.000000 34 H 4.435080 4.943898 4.908537 0.000000 35 H 2.795157 7.125466 4.727480 3.521262 0.000000 36 H 7.803598 8.848418 8.522564 5.294944 5.201031 37 H 9.090473 8.495954 9.251867 5.689610 6.804100 38 H 11.009086 9.252723 10.899721 7.070257 8.938489 39 H 9.472663 7.447847 9.512713 5.041711 8.089528 40 H 7.147448 6.504785 7.574883 2.790664 5.628690 41 H 3.371744 5.127950 4.106745 3.184374 4.515702 42 H 3.388299 7.790165 4.636835 6.936790 6.027323 43 H 2.134360 7.878985 3.949436 6.557289 4.532514 44 H 2.796471 5.164342 2.700424 3.627723 2.583757 45 H 4.097984 4.600120 3.801252 2.521762 3.093845 46 H 4.290355 7.312738 6.170768 2.632710 3.062786 47 H 4.443583 8.541665 6.760776 3.904564 2.515627 48 H 3.114257 7.776418 5.645525 3.731968 2.484139 36 37 38 39 40 36 H 0.000000 37 H 2.306181 0.000000 38 H 4.709970 2.464869 0.000000 39 H 6.292948 4.959580 4.301173 0.000000 40 H 4.751898 4.297531 4.959421 2.479880 0.000000 41 H 8.260564 8.870291 10.178169 7.461135 5.545975 42 H 11.070022 12.230303 13.939944 11.681321 9.573519 43 H 9.652072 11.092720 13.090092 11.586783 9.265029 44 H 5.958066 7.007000 8.971792 8.262556 6.071551 45 H 4.827710 5.469934 7.274722 6.601212 4.537719 46 H 5.805240 6.863078 8.440602 6.354974 4.010081 47 H 5.388745 6.970708 8.869181 7.527307 5.132172 48 H 6.710779 8.106395 9.919726 8.072614 5.681687 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479966 5.961035 4.502694 0.000000 45 H 4.552119 7.167961 6.064812 1.778415 0.000000 46 H 3.525003 6.483664 6.129865 4.755635 4.375154 47 H 4.897463 6.913621 6.022619 4.918734 4.847410 48 H 3.518081 5.187039 4.626095 4.443802 4.750877 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361363 0.0722606 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9201653591 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000021 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2726. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1646 1454. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3321. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2767 371. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 -0.000000008 -0.000003251 -0.000001505 2 9 -0.000001020 -0.000001459 -0.000000348 3 9 0.000001364 0.000003424 0.000001111 4 8 0.000000571 0.000001032 0.000000206 5 7 -0.000002194 0.000001165 0.000001006 6 7 -0.000002308 0.000001394 0.000001483 7 7 -0.000003641 0.000002770 0.000002328 8 7 0.000000804 -0.000001154 -0.000000354 9 7 0.000001226 0.000001178 0.000000197 10 6 -0.000002876 0.000002337 0.000001941 11 6 -0.000002693 0.000001195 0.000001304 12 6 -0.000001639 -0.000000314 0.000000390 13 6 0.000000056 0.000000043 0.000000054 14 6 0.000000676 -0.000001276 -0.000000839 15 6 0.000002176 -0.000000947 -0.000001124 16 6 0.000000241 -0.000001715 -0.000000936 17 6 0.000000200 -0.000003177 -0.000001553 18 6 0.000000410 -0.000001682 -0.000000936 19 6 0.000001003 0.000000794 -0.000000149 20 6 0.000000572 -0.000001128 -0.000000692 21 6 0.000000087 -0.000001709 -0.000000874 22 6 0.000000373 -0.000001199 -0.000000626 23 6 0.000000893 0.000000079 -0.000000196 24 6 0.000001396 0.000000691 -0.000000070 25 6 0.000001255 0.000000045 -0.000000307 26 6 0.000000029 0.000000582 0.000000236 27 6 0.000000759 0.000001750 0.000000533 28 6 0.000000730 0.000002241 0.000000815 29 6 0.000000239 0.000001497 0.000000593 30 6 -0.000000313 0.000000221 0.000000226 31 6 -0.000000476 -0.000000118 0.000000002 32 1 -0.000003156 0.000003317 0.000002508 33 1 -0.000002796 0.000000959 0.000001433 34 1 0.000000578 0.000000614 0.000000173 35 1 0.000000131 -0.000001913 -0.000000922 36 1 -0.000000053 -0.000003859 -0.000001732 37 1 -0.000000488 -0.000002671 -0.000001070 38 1 -0.000000170 -0.000001613 -0.000000696 39 1 0.000001929 0.000001657 0.000000142 40 1 0.000001652 0.000000574 -0.000000265 41 1 0.000001081 0.000002379 0.000000748 42 1 0.000000346 0.000001875 0.000000748 43 1 -0.000000743 -0.000000398 0.000000067 44 1 -0.000002092 -0.000001025 0.000000195 45 1 -0.000001692 -0.000000653 0.000000285 46 1 0.000002627 -0.000000160 -0.000000893 47 1 0.000002640 -0.000001791 -0.000001632 48 1 0.000002315 -0.000000602 -0.000001006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003859 RMS 0.000001444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000255 RMS 0.000000073 Search for a local minimum. Step number 178 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 178 DE= 3.27D-11 DEPred=-1.23D-11 R=-2.66D+00 Trust test=-2.66D+00 RLast= 7.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04585 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-1.18654580D-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= 2.21330455D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003496 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 -0.00000 0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 -0.00000 0.00000 0.00000 0.00000 3.24509 R3 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 0.00000 0.00000 0.00000 0.00000 2.65472 R6 1.84069 0.00000 0.00000 0.00000 0.00000 1.84069 R7 2.54744 0.00000 0.00000 0.00000 0.00000 2.54744 R8 2.54279 -0.00000 0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 -0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R11 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R12 2.49454 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 0.00000 0.00000 0.00000 0.00000 2.45928 R14 2.61010 -0.00000 0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 0.00000 0.00000 -0.00000 -0.00000 2.18792 R16 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R17 2.04379 -0.00000 0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 -0.00000 0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 -0.00000 0.00000 0.00000 0.00000 2.06227 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.94808 0.00000 0.00000 0.00000 0.00000 2.94809 R22 2.87996 0.00000 0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 0.00000 0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 0.00000 0.00000 -0.00000 -0.00000 2.84705 R25 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 R26 2.06343 -0.00000 0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58320 -0.00000 0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 -0.00000 0.00000 -0.00000 -0.00000 2.78605 R32 2.71805 -0.00000 0.00000 -0.00000 -0.00000 2.71805 R33 2.64731 -0.00000 0.00000 -0.00000 -0.00000 2.64731 R34 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R35 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R37 2.64540 -0.00000 0.00000 -0.00000 -0.00000 2.64540 R38 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 R39 2.64358 -0.00000 0.00000 0.00000 0.00000 2.64358 R40 2.62105 -0.00000 0.00000 -0.00000 -0.00000 2.62105 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63477 0.00000 0.00000 0.00000 0.00000 2.63477 R44 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R45 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R46 2.04525 0.00000 0.00000 0.00000 0.00000 2.04525 R47 2.61831 -0.00000 0.00000 0.00000 0.00000 2.61831 R48 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61669 -0.00000 0.00000 0.00000 0.00000 2.61669 R51 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 A1 1.56221 -0.00000 0.00000 -0.00000 -0.00000 1.56220 A2 1.87019 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-3.860900D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963054 7.943635 6.660928 2 9 0 -2.017623 10.800378 2.891141 3 9 0 2.343927 9.541045 -0.062677 4 8 0 1.107474 8.410665 4.434438 5 7 0 1.136148 11.165375 5.059630 6 7 0 2.178866 10.894579 5.869961 7 7 0 2.712388 12.542410 4.419273 8 7 0 -0.481838 7.355690 6.489841 9 7 0 3.710788 4.230031 12.044760 10 6 0 3.096929 11.744527 5.450708 11 6 0 1.473318 12.143709 4.199522 12 6 0 -0.086391 10.390965 5.135933 13 6 0 -0.045350 9.171862 4.179309 14 6 0 -1.329318 8.305108 4.363560 15 6 0 -1.300528 7.076314 3.444777 16 6 0 -1.461614 7.858334 5.796291 17 6 0 -2.194847 7.254255 8.033328 18 6 0 -0.875560 7.013296 7.768698 19 6 0 2.937354 4.702985 11.324610 20 6 0 0.107869 6.426479 8.697199 21 6 0 -0.142382 6.376826 10.074665 22 6 0 0.779898 5.809704 10.939800 23 6 0 1.975697 5.289843 10.430406 24 6 0 2.242055 5.342079 9.058068 25 6 0 1.310270 5.908277 8.200768 26 6 0 0.057532 9.665803 2.741242 27 6 0 1.171736 9.358335 1.961515 28 6 0 1.260270 9.850212 0.668265 29 6 0 0.278756 10.647989 0.102642 30 6 0 -0.837666 10.960985 0.871647 31 6 0 -0.925915 10.468057 2.162621 32 1 0 4.074886 11.795177 5.907694 33 1 0 0.791909 12.527200 3.452317 34 1 0 0.984183 7.984357 5.301524 35 1 0 -2.195663 8.924068 4.116264 36 1 0 -2.751502 7.048848 8.935529 37 1 0 -1.056055 6.799294 10.478829 38 1 0 0.585266 5.774337 12.005629 39 1 0 3.171107 4.938364 8.671762 40 1 0 1.505834 5.946522 7.135436 41 1 0 1.964094 8.743471 2.368307 42 1 0 0.391092 11.011765 -0.911536 43 1 0 -1.638644 11.581015 0.486664 44 1 0 -0.933317 11.037668 4.900460 45 1 0 -0.173293 10.049967 6.169148 46 1 0 -0.411206 6.478180 3.653657 47 1 0 -2.187142 6.460166 3.608840 48 1 0 -1.280098 7.382856 2.396567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823496 0.000000 3 F 8.713360 5.416095 0.000000 4 O 4.663108 4.225959 4.799023 0.000000 5 N 5.454102 3.844716 5.507740 2.824909 0.000000 6 N 5.981057 5.147113 6.087323 3.062423 1.348047 7 N 7.640968 5.267150 5.406647 4.432527 2.188793 8 N 2.555657 5.212979 7.462990 2.804205 4.379165 9 N 9.344338 12.640130 13.291546 9.064874 10.174469 10 C 7.254985 5.796676 5.984961 4.013150 2.081591 11 C 6.586390 3.962710 5.069335 3.758277 1.345587 12 C 4.073110 2.989376 5.801237 2.416402 1.449184 13 C 4.022434 2.863792 4.882559 1.404818 2.478910 14 C 2.842122 2.977945 5.883183 2.440107 3.839813 15 C 3.722884 3.832674 5.626650 2.925474 5.026486 16 C 1.734703 4.171890 7.186179 2.959717 4.269375 17 C 1.717227 6.248879 9.559037 5.019424 5.935931 18 C 2.539747 6.279877 8.836574 4.123391 5.350307 19 C 8.189418 11.526205 12.386658 8.035535 9.179151 20 C 3.984812 7.573574 9.562212 4.807009 6.061882 21 C 4.697306 8.642185 10.906866 6.124606 7.050917 22 C 6.072240 9.874911 11.722781 7.013703 7.961566 23 C 6.755948 10.156432 11.327537 6.815055 8.004497 24 C 6.293451 9.271940 10.041399 5.664049 7.149918 25 C 4.977457 7.949821 9.085701 4.526401 6.126512 26 C 5.239632 2.369810 3.620101 2.354711 2.964296 27 C 6.417347 3.621561 2.346225 2.649067 3.586778 28 C 7.575190 4.072907 1.343195 4.034811 4.585754 29 C 7.799614 3.615564 2.348954 4.945387 5.057127 30 C 6.865672 2.344451 3.607177 4.793869 4.634319 31 C 5.545936 1.353885 4.062410 3.678136 3.623674 32 H 8.058185 6.870800 6.612311 4.736131 3.122827 33 H 6.738250 3.345192 4.866319 4.243819 2.134601 34 H 4.174963 4.769775 5.748637 0.974052 3.193819 35 H 2.832923 2.247924 6.200974 3.357906 4.124846 36 H 2.453407 7.151725 10.636830 6.083260 6.861647 37 H 4.418430 8.631702 11.410539 6.619065 7.296309 38 H 6.772167 10.728933 12.764207 8.034043 8.809862 39 H 7.120606 9.731480 9.907539 5.854090 7.480924 40 H 4.917782 7.347701 8.089242 3.677783 5.628683 41 H 6.583549 4.512017 2.586519 2.261295 3.714072 42 H 8.832097 4.506323 2.587884 5.988186 6.019429 43 H 7.287396 2.556273 4.508229 5.759966 5.365095 44 H 4.097819 2.295515 6.132939 3.359040 2.079502 45 H 3.530049 3.835362 6.740255 2.708670 2.046901 46 H 4.207513 4.673692 5.548246 2.578858 5.132335 47 H 3.481086 4.402416 6.595638 3.916702 5.940374 48 H 4.618613 3.531006 4.882542 3.303000 5.218965 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470720 6.433692 0.000000 9 N 9.213638 11.324332 7.629219 0.000000 10 C 1.319479 1.359539 5.757540 10.016286 0.000000 11 C 2.201929 1.320056 5.656264 11.365752 2.088283 12 C 2.433889 3.602149 3.346990 10.005377 3.473434 13 C 3.282255 4.361570 2.971121 10.019759 4.255464 14 C 4.613238 5.856041 2.478041 10.050361 5.709918 15 C 5.706738 6.850646 3.165552 10.352503 6.719644 16 C 4.741024 6.423320 1.301393 8.886039 6.000187 17 C 6.087815 8.068887 2.308039 7.753324 7.405091 18 C 5.291416 7.393451 1.381204 6.860456 6.598355 19 C 8.286395 10.449444 6.488660 1.157800 9.171233 20 C 5.678576 7.904985 2.466499 5.386239 6.910559 21 C 6.593772 8.840113 3.731537 4.830830 7.790143 22 C 7.315485 9.569802 4.876903 3.508050 8.409571 23 C 7.228555 9.448606 5.082839 2.596128 8.229064 24 C 6.402990 8.578135 4.250883 3.509153 7.398324 25 C 5.572282 7.763849 2.869481 4.832729 6.694535 26 C 3.974775 4.258980 4.436163 11.377581 4.571677 27 C 4.318601 4.307264 5.220213 11.593882 4.644863 28 C 5.384437 4.840107 6.568738 12.923471 5.462006 29 C 6.077269 5.305158 7.225929 13.985106 6.143802 30 C 5.838409 5.262076 6.684974 13.814218 6.087921 31 C 4.854478 4.757380 5.348726 12.572535 5.350156 32 H 2.099379 2.151779 6.388402 9.748209 1.080648 33 H 3.230186 2.150226 6.131354 12.296054 3.149486 34 H 3.196839 4.953878 1.989104 8.185388 4.315650 35 H 5.108314 6.105176 3.321276 10.944459 6.143880 36 H 6.963898 8.968270 3.350659 7.705468 8.270279 37 H 6.962595 9.159844 4.068332 5.637024 8.184412 38 H 8.148795 10.386734 5.836377 3.486445 9.215129 39 H 6.656660 8.724425 4.893694 3.488568 7.530242 40 H 5.151473 7.234574 2.520593 5.648860 6.243938 41 H 4.115213 4.381591 4.989545 10.819234 4.448691 42 H 7.014170 6.012389 8.301161 14.995930 6.952457 43 H 6.635094 5.943162 7.431670 14.705202 6.862516 44 H 3.262835 3.973280 4.035706 10.906541 4.128596 45 H 2.517049 4.195413 2.730782 9.136769 3.752605 46 H 5.578984 6.864247 2.969672 9.615385 6.578056 47 H 6.621082 7.852126 3.465573 10.532038 7.696646 48 H 6.030017 6.830248 4.170473 11.310918 6.892773 11 12 13 14 15 11 C 0.000000 12 C 2.526196 0.000000 13 C 3.337459 1.550170 0.000000 14 C 4.755685 2.547985 1.560060 0.000000 15 C 5.826007 3.914212 2.550752 1.534577 0.000000 16 C 5.433961 2.956609 2.519086 1.506594 2.483369 17 C 7.215280 4.762294 4.811551 3.914158 4.678276 18 C 6.676629 4.354640 4.269938 3.670100 4.345211 19 C 10.405511 8.932855 8.939951 8.923901 9.256571 20 C 7.401369 5.332683 5.288850 4.937123 5.476659 21 C 8.389561 6.364553 6.525095 6.143599 6.766535 22 C 9.275332 7.444682 7.595352 7.343212 7.880852 23 C 9.276410 7.635778 7.630918 7.538008 7.919857 24 C 8.393962 6.804121 6.610730 6.600958 6.860502 25 C 7.410612 5.606993 5.353580 5.237975 5.549776 26 C 3.204847 2.506216 1.524008 2.531158 3.007449 27 C 3.585797 3.567371 2.536667 3.624138 3.676925 28 C 4.216076 4.697442 3.806866 4.769541 4.686280 29 C 4.522011 5.053059 4.347782 5.121564 5.140124 30 C 4.220691 4.367318 3.843092 4.414619 4.682512 31 C 3.565543 3.090522 2.553928 3.112108 3.645296 32 H 3.131690 4.459109 5.181258 6.615917 7.564966 33 H 1.081526 2.858229 3.533810 4.812072 5.838708 34 H 4.330574 2.639188 1.931184 2.516931 3.080901 35 H 4.882053 2.764153 2.165461 1.093078 2.160175 36 H 8.138579 5.719221 5.869589 4.950120 5.679298 37 H 8.624974 6.510521 6.806949 6.303860 7.043748 38 H 10.113992 8.304041 8.555240 8.274759 8.862253 39 H 8.648723 7.269404 6.960620 7.081623 7.203313 40 H 6.857535 5.127014 4.641948 4.613493 4.772113 41 H 3.893049 3.818177 2.738816 3.875534 3.820466 42 H 5.345599 6.097972 5.430693 6.173528 6.109568 43 H 4.877115 5.043948 4.688095 5.085035 5.399731 44 H 2.739805 1.091309 2.188555 2.812821 4.236294 45 H 3.312780 1.091497 2.178737 2.764249 4.187537 46 H 5.995633 4.196729 2.768769 2.164384 1.091919 47 H 6.786054 4.711301 3.502286 2.170087 1.092080 48 H 5.787717 4.240022 2.811284 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737536 6.609161 5.702663 0.000000 20 C 3.595657 2.535436 1.474314 4.228441 0.000000 21 C 4.715901 3.024823 2.502025 3.721408 1.400894 22 C 5.973018 4.402660 3.774263 2.455101 2.421011 23 C 6.315637 5.195992 4.264346 1.438328 2.790113 24 C 5.539665 4.938887 3.764965 2.455422 2.420930 25 C 4.155426 3.758395 2.487087 3.722704 1.400266 26 C 3.861098 6.236582 5.760362 10.324590 6.780057 27 C 4.887744 7.254512 6.588930 10.604586 7.422737 28 C 6.137823 8.539378 7.938892 11.952583 8.804189 29 C 6.574854 8.973958 8.562234 12.974737 9.576887 30 C 5.853877 8.177498 7.947012 12.754520 9.093682 31 C 4.505683 6.812042 6.585287 11.493605 7.752662 32 H 6.794408 8.027942 7.129982 8.996453 7.234742 33 H 5.689542 7.596732 7.198245 11.304613 8.074373 34 H 2.498519 4.254649 3.238603 7.131610 3.837385 35 H 2.120639 4.258130 4.328279 9.804370 5.703435 36 H 3.489110 1.079825 2.209506 6.601051 2.936008 37 H 4.817904 2.735747 2.724552 4.588810 2.160535 38 H 6.862116 5.069354 4.649797 2.672808 3.405716 39 H 6.185197 5.879150 4.636419 2.673508 3.405666 40 H 3.775458 4.026340 2.685156 4.598349 2.150295 41 H 4.926461 7.183803 6.342031 9.873608 6.990629 42 H 7.640130 10.040745 9.640468 14.000266 10.650486 43 H 6.487052 8.716786 8.629854 13.627478 9.850505 44 H 3.345112 5.071542 4.942235 9.817332 6.063197 45 H 2.569445 3.921461 3.503299 8.052648 4.427161 46 H 2.756640 4.792201 4.175588 8.556150 5.070447 47 H 2.695590 4.495190 4.396660 9.427686 5.582079 48 H 3.437608 5.711950 5.400001 10.231254 6.522198 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428475 1.398923 0.000000 25 C 2.416863 2.791650 2.407601 1.387000 0.000000 26 C 8.039679 9.088876 9.052714 7.960466 6.744982 27 C 8.742969 9.662086 9.429798 8.224169 7.130944 28 C 10.124831 11.048117 10.798527 9.574756 8.501761 29 C 10.856401 11.878726 11.758063 10.592775 9.439731 30 C 10.305022 11.424531 11.465022 10.395878 9.157483 31 C 8.941618 10.082109 10.177894 9.157449 7.889951 32 H 8.031658 8.485571 8.196395 7.411249 6.896150 33 H 9.086006 10.059189 10.122965 9.227856 8.162513 34 H 5.161026 6.046570 5.877835 4.761880 3.580790 35 H 6.797570 8.069316 8.395012 7.546218 6.170067 36 H 2.925193 4.245394 5.260719 5.278606 4.282378 37 H 1.084724 2.136002 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156237 3.408799 3.875634 39 H 3.875115 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332239 9.136728 8.770697 7.509969 6.517930 42 H 11.935823 12.948621 12.801993 11.617419 10.484491 43 H 11.011456 12.182998 12.309359 11.289514 10.019154 44 H 7.008668 8.169476 8.490003 7.733591 6.498951 45 H 5.361528 6.453489 6.740568 6.028596 4.845826 46 H 6.427433 7.413061 7.282430 6.126841 4.895354 47 H 6.781953 7.935326 8.076673 7.110695 5.798471 48 H 7.826856 8.927777 8.917593 7.806787 6.524808 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540738 5.471637 6.257520 7.030310 7.084547 33 H 3.038508 3.522565 3.890575 3.874930 3.430511 34 H 3.200154 3.616441 5.002471 5.883955 5.639437 35 H 2.741850 4.021306 4.968894 5.020340 4.064570 36 H 7.287545 8.328408 9.606747 10.007805 9.164812 37 H 8.326295 9.168226 10.531885 11.147171 10.472120 38 H 10.062349 10.680506 12.066656 12.865750 12.364934 39 H 8.198420 8.280159 9.582980 10.695575 10.638798 40 H 5.936293 6.206573 7.558002 8.548082 8.358941 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166664 1.083613 44 H 2.743359 3.986076 4.912570 4.963872 4.030678 45 H 3.457080 4.471200 5.688120 6.112649 5.416167 46 H 3.348605 3.696531 4.803852 5.520241 5.293107 47 H 4.008416 4.732348 5.658979 5.992657 5.437894 48 H 2.668315 3.178565 3.940602 4.284065 3.914606 31 32 33 34 35 31 C 0.000000 32 H 6.387083 0.000000 33 H 2.975619 4.164453 0.000000 34 H 4.435081 4.943909 4.908559 0.000000 35 H 2.795153 7.125466 4.727470 3.521266 0.000000 36 H 7.803591 8.848446 8.522541 5.294951 5.201031 37 H 9.090438 8.495921 9.251796 5.689589 6.804087 38 H 11.009063 9.252717 10.899679 7.070244 8.938481 39 H 9.472698 7.448005 9.512813 5.041747 8.089537 40 H 7.147487 6.504933 7.574984 2.790722 5.628700 41 H 3.371744 5.127924 4.106787 3.184374 4.515700 42 H 3.388299 7.790120 4.636854 6.936791 6.027317 43 H 2.134360 7.878950 3.949425 6.557290 4.532509 44 H 2.796475 5.164343 2.700413 3.627721 2.583754 45 H 4.097987 4.600124 3.801246 2.521758 3.093858 46 H 4.290365 7.312740 6.170791 2.632707 3.062786 47 H 4.443583 8.541667 6.760780 3.904566 2.515625 48 H 3.114265 7.776403 5.645538 3.731962 2.484140 36 37 38 39 40 36 H 0.000000 37 H 2.306207 0.000000 38 H 4.709980 2.464871 0.000000 39 H 6.292933 4.959581 4.301173 0.000000 40 H 4.751880 4.297530 4.959422 2.479881 0.000000 41 H 8.260568 8.870269 10.178157 7.461184 5.546030 42 H 11.070018 12.230272 13.939925 11.681365 9.573563 43 H 9.652062 11.092683 13.090066 11.586818 9.265066 44 H 5.958041 7.006930 8.971742 8.262597 6.071602 45 H 4.827705 5.469871 7.274677 6.601255 4.537779 46 H 5.805240 6.863084 8.440603 6.354949 4.010049 47 H 5.388753 6.970732 8.869197 7.527276 5.132132 48 H 6.710783 8.106398 9.919726 8.072597 5.681668 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479970 5.961043 4.502701 0.000000 45 H 4.552114 7.167962 6.064816 1.778415 0.000000 46 H 3.525013 6.483676 6.129875 4.755633 4.375152 47 H 4.897465 6.913620 6.022619 4.918728 4.847415 48 H 3.518075 5.187042 4.626103 4.443803 4.750880 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361368 0.0722604 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9197142522 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000023 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= 39945603. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2029. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1106 588. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 2029. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3122 1512. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000055 -0.000003589 -0.000001532 2 9 -0.000001053 -0.000001358 -0.000000271 3 9 0.000001302 0.000003463 0.000001171 4 8 0.000000437 0.000000999 0.000000333 5 7 -0.000002298 0.000000349 0.000001134 6 7 -0.000002396 0.000001761 0.000001383 7 7 -0.000002775 0.000001925 0.000001745 8 7 0.000000477 -0.000000931 -0.000001042 9 7 0.000001230 0.000001218 0.000000145 10 6 -0.000003104 0.000002969 0.000002320 11 6 -0.000002953 0.000001904 0.000001937 12 6 -0.000001524 -0.000000228 0.000000318 13 6 -0.000000179 -0.000000114 0.000000042 14 6 0.000000669 -0.000001111 -0.000000680 15 6 0.000002116 -0.000000886 -0.000001064 16 6 0.000000832 -0.000001780 -0.000000949 17 6 0.000000010 -0.000002861 -0.000001215 18 6 0.000000385 -0.000001923 -0.000000938 19 6 0.000001031 0.000000720 -0.000000023 20 6 0.000000607 -0.000001143 -0.000000758 21 6 0.000000044 -0.000001841 -0.000000665 22 6 0.000000135 -0.000001146 -0.000000601 23 6 0.000001041 0.000000013 -0.000000240 24 6 0.000001450 0.000000731 -0.000000056 25 6 0.000001319 0.000000180 -0.000000407 26 6 0.000000101 0.000000433 0.000000176 27 6 0.000000597 0.000001798 0.000000657 28 6 0.000000833 0.000002209 0.000000631 29 6 0.000000301 0.000001475 0.000000601 30 6 -0.000000366 0.000000250 0.000000217 31 6 -0.000000373 -0.000000333 0.000000021 32 1 -0.000003235 0.000003288 0.000002456 33 1 -0.000002916 0.000001034 0.000001229 34 1 0.000000488 0.000000691 0.000000028 35 1 0.000000267 -0.000001931 -0.000000956 36 1 -0.000000124 -0.000003780 -0.000001673 37 1 -0.000000492 -0.000002765 -0.000001073 38 1 -0.000000202 -0.000001674 -0.000000694 39 1 0.000001986 0.000001713 0.000000129 40 1 0.000001701 0.000000608 -0.000000250 41 1 0.000001079 0.000002396 0.000000740 42 1 0.000000355 0.000001888 0.000000732 43 1 -0.000000762 -0.000000374 0.000000061 44 1 -0.000002069 -0.000000977 0.000000214 45 1 -0.000001691 -0.000000712 0.000000167 46 1 0.000002658 -0.000000176 -0.000000881 47 1 0.000002691 -0.000001784 -0.000001637 48 1 0.000002313 -0.000000601 -0.000000984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003780 RMS 0.000001449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000372 RMS 0.000000082 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= 2.73D-11 DEPred=-3.86D-11 R=-7.07D-01 Trust test=-7.07D-01 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04585 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-1.53058477D-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= 2.21330450D-03 Quartic linear search produced a step of -0.71146. Iteration 1 RMS(Cart)= 0.00002427 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 -0.00000 0.00000 3.27811 R2 3.24509 -0.00000 -0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 0.00000 0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 -0.00000 -0.00000 0.00000 -0.00000 2.53827 R5 2.65472 -0.00000 -0.00000 0.00000 -0.00000 2.65472 R6 1.84069 -0.00000 -0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 -0.00000 -0.00000 0.00000 0.00000 2.54744 R8 2.54279 0.00000 0.00000 -0.00000 0.00000 2.54279 R9 2.73856 0.00000 -0.00000 0.00000 0.00000 2.73856 R10 2.49345 0.00000 -0.00000 0.00000 -0.00000 2.49345 R11 2.56916 -0.00000 -0.00000 0.00000 -0.00000 2.56916 R12 2.49454 0.00000 0.00000 -0.00000 0.00000 2.49454 R13 2.45928 -0.00000 -0.00000 0.00000 -0.00000 2.45928 R14 2.61010 0.00000 0.00000 -0.00000 0.00000 2.61010 R15 2.18792 -0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 -0.00000 -0.00000 0.00000 -0.00000 2.04213 R17 2.04379 0.00000 0.00000 -0.00000 0.00000 2.04379 R18 2.92940 0.00000 0.00000 -0.00000 0.00000 2.92940 R19 2.06227 0.00000 -0.00000 0.00000 -0.00000 2.06227 R20 2.06263 -0.00000 -0.00000 0.00000 -0.00000 2.06263 R21 2.94809 -0.00000 -0.00000 0.00000 -0.00000 2.94809 R22 2.87996 -0.00000 0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 -0.00000 0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 -0.00000 0.00000 -0.00000 0.00000 2.84705 R25 2.06562 -0.00000 -0.00000 0.00000 -0.00000 2.06562 R26 2.06343 0.00000 0.00000 -0.00000 0.00000 2.06343 R27 2.06373 -0.00000 -0.00000 0.00000 -0.00000 2.06373 R28 2.06416 -0.00000 -0.00000 0.00000 -0.00000 2.06416 R29 2.58320 0.00000 0.00000 -0.00000 0.00000 2.58320 R30 2.04057 0.00000 0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 0.00000 0.00000 -0.00000 0.00000 2.78605 R32 2.71805 -0.00000 0.00000 -0.00000 -0.00000 2.71805 R33 2.64731 0.00000 0.00000 -0.00000 0.00000 2.64731 R34 2.64612 0.00000 0.00000 -0.00000 0.00000 2.64612 R35 2.61895 -0.00000 -0.00000 0.00000 -0.00000 2.61895 R36 2.04983 -0.00000 -0.00000 0.00000 -0.00000 2.04983 R37 2.64540 0.00000 0.00000 -0.00000 0.00000 2.64540 R38 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 R39 2.64358 -0.00000 -0.00000 -0.00000 -0.00000 2.64358 R40 2.62105 0.00000 0.00000 -0.00000 0.00000 2.62105 R41 2.04872 0.00000 0.00000 -0.00000 0.00000 2.04872 R42 2.04810 0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63477 -0.00000 -0.00000 0.00000 -0.00000 2.63477 R44 2.63587 -0.00000 -0.00000 0.00000 -0.00000 2.63587 R45 2.62003 0.00000 0.00000 -0.00000 0.00000 2.62003 R46 2.04525 -0.00000 -0.00000 0.00000 0.00000 2.04525 R47 2.61831 -0.00000 -0.00000 0.00000 -0.00000 2.61831 R48 2.62919 0.00000 0.00000 -0.00000 0.00000 2.62919 R49 2.04712 0.00000 0.00000 -0.00000 0.00000 2.04712 R50 2.61669 0.00000 -0.00000 -0.00000 -0.00000 2.61669 R51 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 A1 1.56220 0.00000 0.00000 -0.00000 0.00000 1.56220 A2 1.87019 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1.90455 A21 1.91323 0.00000 -0.00000 -0.00000 -0.00000 1.91323 A22 1.93146 -0.00000 -0.00000 0.00000 -0.00000 1.93146 A23 1.86668 0.00000 -0.00000 0.00000 0.00000 1.86668 A24 1.92012 0.00000 -0.00000 -0.00000 -0.00000 1.92012 A25 1.90626 -0.00000 0.00000 0.00000 0.00000 1.90626 A26 1.92525 -0.00000 0.00000 -0.00000 0.00000 1.92525 A27 1.93770 -0.00000 -0.00000 0.00000 0.00000 1.93770 A28 1.92767 0.00000 0.00000 -0.00000 -0.00000 1.92767 A29 1.88702 0.00000 -0.00000 -0.00000 -0.00000 1.88702 A30 1.91087 -0.00000 -0.00000 0.00000 -0.00000 1.91087 A31 1.91011 0.00000 0.00000 0.00000 0.00000 1.91011 A32 1.88964 0.00000 0.00000 -0.00000 0.00000 1.88964 A33 1.91705 -0.00000 -0.00000 0.00000 -0.00000 1.91705 A34 1.92474 0.00000 0.00000 -0.00000 0.00000 1.92474 A35 1.92856 -0.00000 0.00000 -0.00000 0.00000 1.92856 A36 1.90015 0.00000 -0.00000 -0.00000 -0.00000 1.90015 A37 1.89871 0.00000 0.00000 -0.00000 0.00000 1.89871 A38 1.89408 0.00000 0.00000 0.00000 0.00000 1.89408 A39 1.98777 -0.00000 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A58 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A59 2.10104 -0.00000 -0.00000 0.00000 -0.00000 2.10104 A60 2.08711 0.00000 0.00000 0.00000 0.00000 2.08711 A61 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A62 2.10304 -0.00000 -0.00000 -0.00000 -0.00000 2.10304 A63 2.10460 -0.00000 0.00000 -0.00000 0.00000 2.10460 A64 2.08331 0.00000 0.00000 -0.00000 0.00000 2.08331 A65 2.09525 -0.00000 -0.00000 0.00000 -0.00000 2.09525 A66 2.10619 0.00000 0.00000 -0.00000 0.00000 2.10619 A67 2.12969 -0.00000 -0.00000 -0.00000 -0.00000 2.12969 A68 2.04686 -0.00000 -0.00000 0.00000 0.00000 2.04686 A69 2.08798 0.00000 0.00000 -0.00000 0.00000 2.08798 A70 2.09456 -0.00000 -0.00000 0.00000 -0.00000 2.09456 A71 2.10063 -0.00000 -0.00000 0.00000 -0.00000 2.10063 A72 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 A73 2.07361 0.00000 0.00000 -0.00000 0.00000 2.07361 A74 2.14102 -0.00000 -0.00000 0.00000 -0.00000 2.14102 A75 2.06273 -0.00000 0.00000 0.00000 0.00000 2.06273 A76 2.09680 0.00000 -0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00408 D101 -3.11014 0.00000 0.00000 0.00000 0.00000 -3.11013 D102 0.02546 -0.00000 0.00000 0.00000 0.00000 0.02546 D103 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D104 3.13583 -0.00000 -0.00000 -0.00000 -0.00000 3.13583 D105 -0.02050 0.00000 -0.00000 -0.00000 -0.00000 -0.02050 D106 3.10838 -0.00000 -0.00000 -0.00000 -0.00000 3.10838 D107 -3.13041 0.00000 0.00000 -0.00000 0.00000 -3.13041 D108 -0.00154 -0.00000 -0.00000 0.00000 -0.00000 -0.00154 D109 3.14065 -0.00000 -0.00000 -0.00000 -0.00000 3.14065 D110 0.00121 0.00000 0.00000 -0.00000 0.00000 0.00121 D111 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D112 -3.13437 0.00000 0.00000 0.00000 0.00000 -3.13437 D113 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D114 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D115 -0.00135 -0.00000 -0.00000 0.00000 -0.00000 -0.00135 D116 3.13938 -0.00000 -0.00000 -0.00000 -0.00000 3.13938 D117 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D118 3.14050 -0.00000 -0.00000 0.00000 -0.00000 3.14050 D119 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D120 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 D121 3.13044 -0.00000 -0.00000 0.00000 -0.00000 3.13044 D122 0.00140 0.00000 0.00000 -0.00000 0.00000 0.00140 D123 -0.01003 -0.00000 -0.00000 0.00000 -0.00000 -0.01003 D124 -3.13907 0.00000 0.00000 -0.00000 0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.766483D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963056 7.943641 6.660933 2 9 0 -2.017626 10.800381 2.891136 3 9 0 2.343922 9.541033 -0.062679 4 8 0 1.107467 8.410666 4.434438 5 7 0 1.136151 11.165369 5.059635 6 7 0 2.178854 10.894574 5.869987 7 7 0 2.712415 12.542378 4.419283 8 7 0 -0.481842 7.355693 6.489840 9 7 0 3.710801 4.230044 12.044752 10 6 0 3.096932 11.744508 5.450737 11 6 0 1.473344 12.143688 4.199520 12 6 0 -0.086395 10.390970 5.135928 13 6 0 -0.045356 9.171864 4.179307 14 6 0 -1.329326 8.305113 4.363561 15 6 0 -1.300540 7.076318 3.444778 16 6 0 -1.461619 7.858338 5.796292 17 6 0 -2.194846 7.254265 8.033333 18 6 0 -0.875561 7.013301 7.768698 19 6 0 2.937365 4.702995 11.324604 20 6 0 0.107870 6.426484 8.697197 21 6 0 -0.142395 6.376794 10.074660 22 6 0 0.779888 5.809675 10.939793 23 6 0 1.975705 5.289851 10.430401 24 6 0 2.242077 5.342124 9.058068 25 6 0 1.310289 5.908320 8.200769 26 6 0 0.057527 9.665801 2.741239 27 6 0 1.171730 9.358329 1.961512 28 6 0 1.260265 9.850203 0.668262 29 6 0 0.278754 10.647982 0.102637 30 6 0 -0.837668 10.960982 0.871641 31 6 0 -0.925919 10.468056 2.162616 32 1 0 4.074882 11.795154 5.907736 33 1 0 0.791951 12.527176 3.452299 34 1 0 0.984172 7.984357 5.301523 35 1 0 -2.195669 8.924075 4.116267 36 1 0 -2.751499 7.048865 8.935535 37 1 0 -1.056082 6.799231 10.478823 38 1 0 0.585244 5.774279 12.005618 39 1 0 3.171142 4.938439 8.671763 40 1 0 1.505865 5.946592 7.135441 41 1 0 1.964087 8.743464 2.368306 42 1 0 0.391090 11.011756 -0.911542 43 1 0 -1.638645 11.581014 0.486657 44 1 0 -0.933314 11.037679 4.900449 45 1 0 -0.173308 10.049972 6.169143 46 1 0 -0.411216 6.478186 3.653651 47 1 0 -2.187152 6.460169 3.608846 48 1 0 -1.280117 7.382861 2.396568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823502 0.000000 3 F 8.713360 5.416095 0.000000 4 O 4.663105 4.225958 4.799023 0.000000 5 N 5.454098 3.844726 5.507747 2.824903 0.000000 6 N 5.981041 5.147123 6.087351 3.062429 1.348047 7 N 7.640965 5.267170 5.406648 4.432508 2.188793 8 N 2.555657 5.212982 7.462986 2.804201 4.379157 9 N 9.344340 12.640130 13.291533 9.064868 10.174449 10 C 7.254972 5.796692 5.984988 4.013145 2.081592 11 C 6.586395 3.962728 5.069326 3.758259 1.345587 12 C 4.073111 2.989375 5.801237 2.416401 1.449184 13 C 4.022434 2.863791 4.882559 1.404818 2.478910 14 C 2.842122 2.977945 5.883184 2.440107 3.839812 15 C 3.722884 3.832672 5.626649 2.925476 5.026486 16 C 1.734703 4.171893 7.186178 2.959715 4.269370 17 C 1.717227 6.248883 9.559035 5.019420 5.935921 18 C 2.539747 6.279881 8.836571 4.123387 5.350297 19 C 8.189419 11.526206 12.386646 8.035529 9.179133 20 C 3.984812 7.573576 9.562206 4.807004 6.061868 21 C 4.697305 8.642201 10.906871 6.124613 7.050929 22 C 6.072239 9.874923 11.722783 7.013708 7.961573 23 C 6.755949 10.156434 11.327527 6.815049 8.004479 24 C 6.293453 9.271930 10.041377 5.664030 7.149875 25 C 4.977460 7.949810 9.085680 4.526380 6.126468 26 C 5.239633 2.369810 3.620101 2.354711 2.964303 27 C 6.417347 3.621561 2.346225 2.649067 3.586784 28 C 7.575192 4.072907 1.343195 4.034811 4.585763 29 C 7.799617 3.615565 2.348954 4.945387 5.057138 30 C 6.865677 2.344451 3.607177 4.793869 4.634331 31 C 5.545940 1.353885 4.062410 3.678136 3.623685 32 H 8.058166 6.870816 6.612348 4.736129 3.122827 33 H 6.738264 3.345213 4.866285 4.243795 2.134601 34 H 4.174957 4.769774 5.748637 0.974052 3.193813 35 H 2.832924 2.247926 6.200977 3.357905 4.124847 36 H 2.453406 7.151728 10.636827 6.083255 6.861635 37 H 4.418428 8.631730 11.410556 6.619082 7.296345 38 H 6.772166 10.728952 12.764215 8.034054 8.809883 39 H 7.120609 9.731461 9.907505 5.854062 7.480863 40 H 4.917786 7.347679 8.089208 3.677744 5.628613 41 H 6.583548 4.512016 2.586519 2.261295 3.714074 42 H 8.832101 4.506323 2.587884 5.988186 6.019440 43 H 7.287402 2.556273 4.508229 5.759966 5.365107 44 H 4.097832 2.295514 6.132933 3.359039 2.079503 45 H 3.530041 3.835356 6.740258 2.708673 2.046900 46 H 4.207516 4.673687 5.548237 2.578857 5.132330 47 H 3.481085 4.402418 6.595639 3.916702 5.940373 48 H 4.618611 3.531000 4.882547 3.303007 5.218970 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470705 6.433676 0.000000 9 N 9.213607 11.324286 7.629219 0.000000 10 C 1.319479 1.359539 5.757521 10.016239 0.000000 11 C 2.201929 1.320056 5.656255 11.365723 2.088283 12 C 2.433889 3.602149 3.346993 10.005376 3.473434 13 C 3.282261 4.361566 2.971121 10.019757 4.255467 14 C 4.613237 5.856039 2.478041 10.050361 5.709916 15 C 5.706742 6.850641 3.165552 10.352506 6.719645 16 C 4.741013 6.423312 1.301393 8.886039 6.000175 17 C 6.087789 8.068873 2.308038 7.753326 7.405066 18 C 5.291393 7.393433 1.381205 6.860457 6.598330 19 C 8.286364 10.449401 6.488661 1.157800 9.171187 20 C 5.678549 7.904958 2.466499 5.386240 6.910526 21 C 6.593771 8.840116 3.731541 4.830830 7.790138 22 C 7.315479 9.569796 4.876906 3.508051 8.409558 23 C 7.228525 9.448567 5.082840 2.596128 8.229021 24 C 6.402934 8.578065 4.250881 3.509153 7.398252 25 C 5.572224 7.763782 2.869477 4.832730 6.694464 26 C 3.974793 4.258986 4.436162 11.377576 4.571694 27 C 4.318625 4.307263 5.220210 11.593874 4.644883 28 C 5.384465 4.840114 6.568736 12.923461 5.462033 29 C 6.077295 5.305174 7.225928 13.985099 6.143831 30 C 5.838431 5.262097 6.684974 13.814214 6.087947 31 C 4.854496 4.757398 5.348726 12.572532 5.350177 32 H 2.099379 2.151779 6.388379 9.748149 1.080648 33 H 3.230186 2.150226 6.131349 12.296029 3.149486 34 H 3.196839 4.953859 1.989099 8.185384 4.315640 35 H 5.108312 6.105180 3.321276 10.944459 6.143881 36 H 6.963868 8.968254 3.350659 7.705472 8.270250 37 H 6.962616 9.159876 4.068339 5.637023 8.184432 38 H 8.148803 10.386747 5.836382 3.486446 9.215133 39 H 6.656586 8.724329 4.893690 3.488568 7.530146 40 H 5.151390 7.234478 2.520584 5.648859 6.243840 41 H 4.115236 4.381581 4.989541 10.819223 4.448706 42 H 7.014197 6.012407 8.301160 14.995921 6.952488 43 H 6.635114 5.943189 7.431671 14.705199 6.862544 44 H 3.262832 3.973284 4.035717 10.906547 4.128596 45 H 2.517044 4.195413 2.730784 9.136774 3.752602 46 H 5.578986 6.864232 2.969676 9.615391 6.578051 47 H 6.621081 7.852122 3.465569 10.532037 7.696644 48 H 6.030029 6.830250 4.170475 11.310923 6.892784 11 12 13 14 15 11 C 0.000000 12 C 2.526196 0.000000 13 C 3.337454 1.550170 0.000000 14 C 4.755684 2.547985 1.560060 0.000000 15 C 5.826003 3.914211 2.550751 1.534577 0.000000 16 C 5.433959 2.956610 2.519085 1.506594 2.483369 17 C 7.215276 4.762293 4.811550 3.914158 4.678278 18 C 6.676621 4.354642 4.269937 3.670101 4.345212 19 C 10.405484 8.932854 8.939948 8.923901 9.256574 20 C 7.401354 5.332684 5.288849 4.937123 5.476661 21 C 8.389574 6.364575 6.525107 6.143604 6.766533 22 C 9.275337 7.444700 7.595361 7.343216 7.880851 23 C 9.276386 7.635778 7.630917 7.538009 7.919860 24 C 8.393910 6.804102 6.610716 6.600955 6.860509 25 C 7.410560 5.606971 5.353564 5.237971 5.549784 26 C 3.204847 2.506216 1.524008 2.531158 3.007446 27 C 3.585788 3.567372 2.536667 3.624138 3.676923 28 C 4.216072 4.697442 3.806866 4.769541 4.686278 29 C 4.522016 5.053059 4.347782 5.121565 5.140122 30 C 4.220704 4.367318 3.843092 4.414620 4.682509 31 C 3.565555 3.090522 2.553927 3.112108 3.645293 32 H 3.131690 4.459109 5.181262 6.615915 7.564968 33 H 1.081526 2.858230 3.533800 4.812071 5.838700 34 H 4.330558 2.639189 1.931183 2.516928 3.080900 35 H 4.882059 2.764150 2.165461 1.093078 2.160175 36 H 8.138573 5.719219 5.869587 4.950120 5.679301 37 H 8.625014 6.510561 6.806971 6.303869 7.043744 38 H 10.114013 8.304070 8.555255 8.274765 8.862250 39 H 8.648647 7.269372 6.960597 7.081618 7.203322 40 H 6.857455 5.126971 4.641917 4.613485 4.772126 41 H 3.893032 3.818178 2.738816 3.875533 3.820465 42 H 5.345605 6.097972 5.430693 6.173529 6.109567 43 H 4.877133 5.043947 4.688095 5.085036 5.399729 44 H 2.739810 1.091309 2.188556 2.812826 4.236297 45 H 3.312782 1.091497 2.178737 2.764243 4.187534 46 H 5.995619 4.196728 2.768767 2.164384 1.091919 47 H 6.786053 4.711300 3.502286 2.170087 1.092080 48 H 5.787717 4.240022 2.811286 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737537 6.609163 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228441 0.000000 21 C 4.715905 3.024819 2.502026 3.721408 1.400894 22 C 5.973021 4.402658 3.774264 2.455101 2.421011 23 C 6.315638 5.195994 4.264347 1.438328 2.790114 24 C 5.539664 4.938891 3.764966 2.455422 2.420930 25 C 4.155424 3.758400 2.487088 3.722705 1.400266 26 C 3.861098 6.236582 5.760361 10.324586 6.780055 27 C 4.887742 7.254510 6.588927 10.604578 7.422733 28 C 6.137823 8.539377 7.938890 11.952575 8.804185 29 C 6.574855 8.973959 8.562234 12.974730 9.576884 30 C 5.853879 8.177500 7.947013 12.754517 9.093681 31 C 4.505685 6.812044 6.585288 11.493603 7.752662 32 H 6.794393 8.027909 7.129950 8.996394 7.234700 33 H 5.689545 7.596738 7.198244 11.304591 8.074365 34 H 2.498513 4.254642 3.238597 7.131606 3.837379 35 H 2.120639 4.258130 4.328279 9.804370 5.703436 36 H 3.489110 1.079825 2.209506 6.601055 2.936010 37 H 4.817911 2.735738 2.724553 4.588809 2.160536 38 H 6.862119 5.069350 4.649797 2.672808 3.405716 39 H 6.185194 5.879156 4.636419 2.673509 3.405666 40 H 3.775454 4.026349 2.685158 4.598349 2.150295 41 H 4.926458 7.183799 6.342027 9.873598 6.990622 42 H 7.640131 10.040746 9.640468 14.000259 10.650484 43 H 6.487054 8.716790 8.629856 13.627476 9.850506 44 H 3.345123 5.071553 4.942247 9.817338 6.063207 45 H 2.569440 3.921454 3.503300 8.052653 4.427164 46 H 2.756642 4.792207 4.175593 8.556156 5.070452 47 H 2.695588 4.495189 4.396657 9.427685 5.582077 48 H 3.437608 5.711951 5.400003 10.231259 6.522201 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428474 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039689 9.088884 9.052710 7.960451 6.744965 27 C 8.742976 9.662091 9.429791 8.224150 7.130924 28 C 10.124838 11.048121 10.798520 9.574737 8.501742 29 C 10.856411 11.878733 11.758058 10.592757 9.439714 30 C 10.305035 11.424541 11.465020 10.395863 9.157468 31 C 8.941631 10.082119 10.177892 9.157436 7.889937 32 H 8.031644 8.485549 8.196341 7.411165 6.896070 33 H 9.086026 10.059201 10.122947 9.227810 8.162469 34 H 5.161032 6.046574 5.877831 4.761864 3.580769 35 H 6.797575 8.069320 8.395012 7.546215 6.170063 36 H 2.925185 4.245390 5.260723 5.278615 4.282388 37 H 1.084724 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875633 39 H 3.875114 3.408974 2.155312 1.084138 2.150646 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332244 9.136730 8.770687 7.509947 6.517907 42 H 11.935833 12.948627 12.801987 11.617401 10.484474 43 H 11.011470 12.183009 12.309358 11.289501 10.019141 44 H 7.008699 8.169502 8.490011 7.733579 6.498937 45 H 5.361554 6.453511 6.740573 6.028582 4.845807 46 H 6.427433 7.413062 7.282436 6.126852 4.895366 47 H 6.781941 7.935316 8.076672 7.110703 5.798481 48 H 7.826857 8.927778 8.917597 7.806794 6.524816 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540758 5.471663 6.257555 7.030346 7.084578 33 H 3.038495 3.522537 3.890548 3.874916 3.430512 34 H 3.200153 3.616441 5.002471 5.883955 5.639437 35 H 2.741852 4.021308 4.968897 5.020343 4.064573 36 H 7.287544 8.328406 9.606746 10.007805 9.164813 37 H 8.326317 9.168244 10.531904 11.147192 10.472145 38 H 10.062363 10.680517 12.066667 12.865764 12.364951 39 H 8.198395 8.280129 9.582949 10.695547 10.638773 40 H 5.936263 6.206539 7.557970 8.548052 8.358914 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166664 1.083613 44 H 2.743356 3.986072 4.912565 4.963866 4.030673 45 H 3.457080 4.471202 5.688122 6.112648 5.416165 46 H 3.348597 3.696521 4.803842 5.520232 5.293099 47 H 4.008416 4.732348 5.658980 5.992660 5.437896 48 H 2.668315 3.178568 3.940604 4.284065 3.914603 31 32 33 34 35 31 C 0.000000 32 H 6.387106 0.000000 33 H 2.975623 4.164453 0.000000 34 H 4.435081 4.943901 4.908541 0.000000 35 H 2.795155 7.125466 4.727480 3.521263 0.000000 36 H 7.803592 8.848407 8.522548 5.294944 5.201030 37 H 9.090462 8.495933 9.251844 5.689604 6.804097 38 H 11.009080 9.252712 10.899707 7.070253 8.938487 39 H 9.472675 7.447894 9.512744 5.041724 8.089531 40 H 7.147461 6.504827 7.574912 2.790682 5.628692 41 H 3.371744 5.127946 4.106753 3.184374 4.515701 42 H 3.388299 7.790159 4.636840 6.936790 6.027321 43 H 2.134360 7.878981 3.949437 6.557289 4.532512 44 H 2.796471 5.164342 2.700422 3.627724 2.583757 45 H 4.097984 4.600121 3.801250 2.521763 3.093847 46 H 4.290357 7.312737 6.170772 2.632706 3.062786 47 H 4.443585 8.541664 6.760779 3.904561 2.515627 48 H 3.114261 7.776416 5.645530 3.731966 2.484138 36 37 38 39 40 36 H 0.000000 37 H 2.306185 0.000000 38 H 4.709971 2.464869 0.000000 39 H 6.292945 4.959580 4.301173 0.000000 40 H 4.751894 4.297531 4.959421 2.479880 0.000000 41 H 8.260564 8.870284 10.178166 7.461151 5.545993 42 H 11.070018 12.230293 13.939938 11.681336 9.573533 43 H 9.652065 11.092709 13.090084 11.586795 9.265041 44 H 5.958050 7.006980 8.971779 8.262572 6.071569 45 H 4.827696 5.469913 7.274709 6.601229 4.537740 46 H 5.805248 6.863082 8.440602 6.354963 4.010069 47 H 5.388754 6.970714 8.869183 7.527291 5.132154 48 H 6.710784 8.106396 9.919726 8.072607 5.681680 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479966 5.961036 4.502695 0.000000 45 H 4.552118 7.167961 6.064812 1.778415 0.000000 46 H 3.525005 6.483667 6.129868 4.755635 4.375152 47 H 4.897464 6.913623 6.022622 4.918734 4.847409 48 H 3.518081 5.187042 4.626099 4.443803 4.750878 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361366 0.0722605 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9201731921 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000029 0.000015 -0.000015 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. B after Tr= -0.000022 -0.000004 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2940. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2365 53. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2940. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2787 2668. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000135 -0.000003332 -0.000001562 2 9 -0.000000992 -0.000001426 -0.000000345 3 9 0.000001334 0.000003428 0.000001127 4 8 0.000000521 0.000001024 0.000000203 5 7 -0.000002250 0.000000805 0.000001122 6 7 -0.000002312 0.000001579 0.000001458 7 7 -0.000003281 0.000002477 0.000002175 8 7 0.000000569 -0.000000863 -0.000000765 9 7 0.000001213 0.000001237 0.000000170 10 6 -0.000003004 0.000002523 0.000002004 11 6 -0.000002741 0.000001479 0.000001475 12 6 -0.000001585 -0.000000265 0.000000415 13 6 -0.000000132 -0.000000099 0.000000045 14 6 0.000000612 -0.000001207 -0.000000674 15 6 0.000002136 -0.000000902 -0.000001086 16 6 0.000000523 -0.000001780 -0.000000974 17 6 -0.000000015 -0.000003175 -0.000001459 18 6 0.000000502 -0.000001770 -0.000000828 19 6 0.000001092 0.000000691 -0.000000041 20 6 0.000000584 -0.000001152 -0.000000703 21 6 0.000000091 -0.000001740 -0.000000753 22 6 0.000000199 -0.000001186 -0.000000628 23 6 0.000000943 0.000000074 -0.000000279 24 6 0.000001438 0.000000758 -0.000000083 25 6 0.000001300 0.000000036 -0.000000341 26 6 0.000000109 0.000000574 0.000000215 27 6 0.000000689 0.000001756 0.000000591 28 6 0.000000802 0.000002214 0.000000738 29 6 0.000000256 0.000001499 0.000000589 30 6 -0.000000353 0.000000237 0.000000258 31 6 -0.000000476 -0.000000172 0.000000025 32 1 -0.000003203 0.000003306 0.000002487 33 1 -0.000002867 0.000000989 0.000001322 34 1 0.000000555 0.000000633 0.000000170 35 1 0.000000216 -0.000001956 -0.000000940 36 1 -0.000000112 -0.000003868 -0.000001673 37 1 -0.000000502 -0.000002742 -0.000001070 38 1 -0.000000197 -0.000001666 -0.000000686 39 1 0.000001964 0.000001716 0.000000146 40 1 0.000001688 0.000000620 -0.000000270 41 1 0.000001078 0.000002374 0.000000740 42 1 0.000000354 0.000001885 0.000000729 43 1 -0.000000743 -0.000000380 0.000000064 44 1 -0.000002102 -0.000001027 0.000000188 45 1 -0.000001671 -0.000000633 0.000000243 46 1 0.000002635 -0.000000180 -0.000000884 47 1 0.000002678 -0.000001783 -0.000001658 48 1 0.000002322 -0.000000610 -0.000000998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003868 RMS 0.000001445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000237 RMS 0.000000048 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-11 DEPred=-3.77D-11 R= 4.83D-01 Trust test= 4.83D-01 RLast= 9.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04585 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-4.59880390D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21330451D-03 Skip linear search -- no minimum in search direction. 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 3.27811 -0.00000 0.00000 0.00000 0.00000 3.27811 R2 3.24509 0.00000 0.00000 0.00000 0.00000 3.24509 R3 2.55847 -0.00000 0.00000 0.00000 0.00000 2.55847 R4 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 -0.00000 0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 0.00000 0.00000 0.00000 0.00000 1.84069 R7 2.54744 -0.00000 0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 0.00000 0.00000 0.00000 0.00000 2.54279 R9 2.73856 0.00000 0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 -0.00000 0.00000 0.00000 0.00000 2.49345 R11 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 -0.00000 0.00000 -0.00000 -0.00000 2.45928 R14 2.61010 0.00000 0.00000 0.00000 0.00000 2.61010 R15 2.18792 -0.00000 0.00000 -0.00000 -0.00000 2.18792 R16 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 R17 2.04379 0.00000 0.00000 0.00000 0.00000 2.04379 R18 2.92940 0.00000 0.00000 0.00000 0.00000 2.92940 R19 2.06227 0.00000 0.00000 -0.00000 -0.00000 2.06227 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.94809 -0.00000 0.00000 -0.00000 -0.00000 2.94808 R22 2.87996 0.00000 0.00000 0.00000 0.00000 2.87996 R23 2.89993 -0.00000 0.00000 0.00000 0.00000 2.89993 R24 2.84705 -0.00000 0.00000 0.00000 0.00000 2.84705 R25 2.06562 -0.00000 0.00000 0.00000 0.00000 2.06562 R26 2.06343 0.00000 0.00000 0.00000 0.00000 2.06343 R27 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R28 2.06416 -0.00000 0.00000 -0.00000 -0.00000 2.06416 R29 2.58320 0.00000 0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R31 2.78605 0.00000 0.00000 0.00000 0.00000 2.78605 R32 2.71805 -0.00000 0.00000 -0.00000 -0.00000 2.71805 R33 2.64731 0.00000 0.00000 0.00000 0.00000 2.64731 R34 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R35 2.61895 -0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04983 0.00000 0.00000 -0.00000 -0.00000 2.04983 R37 2.64540 0.00000 0.00000 0.00000 0.00000 2.64540 R38 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R39 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R40 2.62105 -0.00000 0.00000 -0.00000 -0.00000 2.62105 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63477 0.00000 0.00000 -0.00000 -0.00000 2.63477 R44 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R45 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R46 2.04525 0.00000 0.00000 0.00000 0.00000 2.04525 R47 2.61831 0.00000 0.00000 -0.00000 -0.00000 2.61831 R48 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61669 -0.00000 0.00000 -0.00000 -0.00000 2.61669 R51 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 A1 1.56220 0.00000 0.00000 0.00000 0.00000 1.56221 A2 1.87019 -0.00000 0.00000 -0.00000 -0.00000 1.87019 A3 1.91396 -0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11010 0.00000 0.00000 0.00000 0.00000 2.11010 A5 2.25696 -0.00000 0.00000 -0.00000 -0.00000 2.25696 A6 1.79034 -0.00000 0.00000 -0.00000 -0.00000 1.79034 A7 1.78701 -0.00000 0.00000 0.00000 0.00000 1.78701 A8 1.95473 0.00000 0.00000 0.00000 0.00000 1.95474 A9 2.00678 0.00000 0.00000 0.00000 0.00000 2.00678 A10 2.12408 -0.00000 0.00000 -0.00000 -0.00000 2.12408 A11 2.15231 -0.00000 0.00000 0.00000 0.00000 2.15231 A12 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A13 2.14307 -0.00000 0.00000 -0.00000 -0.00000 2.14307 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94488 -0.00000 0.00000 0.00000 0.00000 1.94488 A16 1.90357 0.00000 0.00000 -0.00000 -0.00000 1.90357 A17 1.85871 0.00000 0.00000 0.00000 0.00000 1.85871 A18 1.93203 0.00000 0.00000 -0.00000 -0.00000 1.93203 A19 1.91832 0.00000 0.00000 0.00000 0.00000 1.91832 A20 1.90455 -0.00000 0.00000 0.00000 0.00000 1.90455 A21 1.91323 -0.00000 0.00000 0.00000 0.00000 1.91323 A22 1.93146 -0.00000 0.00000 0.00000 0.00000 1.93146 A23 1.86668 0.00000 0.00000 -0.00000 -0.00000 1.86668 A24 1.92012 0.00000 0.00000 -0.00000 -0.00000 1.92012 A25 1.90626 -0.00000 0.00000 -0.00000 -0.00000 1.90626 A26 1.92525 -0.00000 0.00000 0.00000 0.00000 1.92525 A27 1.93770 -0.00000 0.00000 0.00000 0.00000 1.93770 A28 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A29 1.88702 0.00000 0.00000 -0.00000 -0.00000 1.88702 A30 1.91087 -0.00000 0.00000 -0.00000 -0.00000 1.91087 A31 1.91011 0.00000 0.00000 -0.00000 -0.00000 1.91011 A32 1.88964 -0.00000 0.00000 -0.00000 -0.00000 1.88964 A33 1.91705 -0.00000 0.00000 -0.00000 -0.00000 1.91705 A34 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A35 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A36 1.90015 -0.00000 0.00000 0.00000 0.00000 1.90015 A37 1.89871 0.00000 0.00000 0.00000 0.00000 1.89871 A38 1.89408 -0.00000 0.00000 -0.00000 -0.00000 1.89408 A39 1.98777 -0.00000 0.00000 -0.00000 -0.00000 1.98777 A40 2.13580 -0.00000 0.00000 -0.00000 -0.00000 2.13580 A41 2.15943 0.00000 0.00000 0.00000 0.00000 2.15944 A42 1.92602 -0.00000 0.00000 0.00000 0.00000 1.92602 A43 2.11004 0.00000 0.00000 -0.00000 -0.00000 2.11004 A44 2.24687 0.00000 0.00000 0.00000 0.00000 2.24687 A45 1.99397 -0.00000 0.00000 -0.00000 -0.00000 1.99397 A46 2.08477 -0.00000 0.00000 0.00000 0.00000 2.08477 A47 2.20435 0.00000 0.00000 0.00000 0.00000 2.20435 A48 2.11087 0.00000 0.00000 -0.00000 -0.00000 2.11087 A49 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A50 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08159 A51 2.10532 -0.00000 0.00000 0.00000 0.00000 2.10532 A52 2.09789 0.00000 0.00000 0.00000 0.00000 2.09789 A53 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A54 2.08665 0.00000 0.00000 0.00000 0.00000 2.08665 A55 2.10323 -0.00000 0.00000 -0.00000 -0.00000 2.10323 A56 2.09327 0.00000 0.00000 -0.00000 -0.00000 2.09327 A57 2.09026 -0.00000 0.00000 -0.00000 -0.00000 2.09026 A58 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A59 2.10104 0.00000 0.00000 -0.00000 -0.00000 2.10104 A60 2.08711 0.00000 0.00000 0.00000 0.00000 2.08712 A61 2.09303 0.00000 0.00000 -0.00000 -0.00000 2.09303 A62 2.10304 -0.00000 0.00000 -0.00000 -0.00000 2.10304 A63 2.10460 -0.00000 0.00000 0.00000 0.00000 2.10460 A64 2.08331 -0.00000 0.00000 0.00000 0.00000 2.08331 A65 2.09525 0.00000 0.00000 -0.00000 -0.00000 2.09525 A66 2.10619 -0.00000 0.00000 -0.00000 -0.00000 2.10619 A67 2.12969 0.00000 0.00000 0.00000 0.00000 2.12969 A68 2.04686 0.00000 0.00000 -0.00000 -0.00000 2.04686 A69 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A70 2.09456 -0.00000 0.00000 -0.00000 -0.00000 2.09456 A71 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A72 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 A73 2.07361 0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.14102 -0.00000 0.00000 -0.00000 -0.00000 2.14102 A75 2.06273 0.00000 0.00000 0.00000 0.00000 2.06273 A76 2.09680 -0.00000 0.00000 -0.00000 -0.00000 2.09680 A77 2.12366 0.00000 0.00000 0.00000 0.00000 2.12366 A78 2.07872 0.00000 0.00000 0.00000 0.00000 2.07872 A79 2.12408 -0.00000 0.00000 -0.00000 -0.00000 2.12408 A80 2.08038 -0.00000 0.00000 -0.00000 -0.00000 2.08038 A81 2.07886 0.00000 0.00000 0.00000 0.00000 2.07886 A82 2.05521 -0.00000 0.00000 -0.00000 -0.00000 2.05521 A83 2.14905 -0.00000 0.00000 -0.00000 -0.00000 2.14905 A84 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 A85 3.14239 -0.00000 0.00000 0.00000 0.00000 3.14239 D1 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D2 3.12118 -0.00000 0.00000 -0.00001 -0.00001 3.12117 D3 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D4 -3.11190 0.00000 0.00000 -0.00000 -0.00000 -3.11190 D5 1.22209 0.00000 0.00000 -0.00001 -0.00001 1.22208 D6 -0.89883 -0.00000 0.00000 -0.00001 -0.00001 -0.89884 D7 -2.99642 -0.00000 0.00000 -0.00001 -0.00001 -2.99643 D8 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00661 D9 3.08373 -0.00000 0.00000 0.00000 0.00000 3.08373 D10 -0.00806 -0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00021 D121 3.13044 0.00000 0.00000 0.00000 0.00000 3.13044 D122 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D123 -0.01003 -0.00000 0.00000 0.00000 0.00000 -0.01003 D124 -3.13907 0.00000 0.00000 0.00000 0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.384919D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963071 7.943600 6.660921 2 9 0 -2.017616 10.800398 2.891147 3 9 0 2.343913 9.541021 -0.062683 4 8 0 1.107461 8.410652 4.434433 5 7 0 1.136167 11.165358 5.059631 6 7 0 2.178876 10.894558 5.869973 7 7 0 2.712428 12.542368 4.419272 8 7 0 -0.481844 7.355702 6.489844 9 7 0 3.710811 4.230085 12.044766 10 6 0 3.096952 11.744492 5.450719 11 6 0 1.473354 12.143681 4.199518 12 6 0 -0.086382 10.390964 5.135933 13 6 0 -0.045356 9.171860 4.179309 14 6 0 -1.329332 8.305120 4.363564 15 6 0 -1.300563 7.076331 3.444773 16 6 0 -1.461624 7.858335 5.796292 17 6 0 -2.194861 7.254222 8.033320 18 6 0 -0.875568 7.013289 7.768696 19 6 0 2.937373 4.703027 11.324614 20 6 0 0.107867 6.426483 8.697198 21 6 0 -0.142410 6.376772 10.074658 22 6 0 0.779876 5.809664 10.939793 23 6 0 1.975709 5.289871 10.430408 24 6 0 2.242093 5.342164 9.058078 25 6 0 1.310302 5.908350 8.200776 26 6 0 0.057527 9.665801 2.741241 27 6 0 1.171724 9.358321 1.961511 28 6 0 1.260261 9.850198 0.668261 29 6 0 0.278755 10.647988 0.102642 30 6 0 -0.837662 10.960995 0.871650 31 6 0 -0.925914 10.468066 2.162624 32 1 0 4.074906 11.795134 5.907710 33 1 0 0.791955 12.527173 3.452304 34 1 0 0.984169 7.984349 5.301521 35 1 0 -2.195671 8.924092 4.116278 36 1 0 -2.751519 7.048801 8.935515 37 1 0 -1.056111 6.799185 10.478816 38 1 0 0.585222 5.774252 12.005616 39 1 0 3.171171 4.938504 8.671779 40 1 0 1.505889 5.946637 7.135450 41 1 0 1.964077 8.743448 2.368301 42 1 0 0.391092 11.011764 -0.911536 43 1 0 -1.638634 11.581034 0.486670 44 1 0 -0.933300 11.037677 4.900462 45 1 0 -0.173287 10.049964 6.169148 46 1 0 -0.411242 6.478191 3.653636 47 1 0 -2.187178 6.460187 3.608843 48 1 0 -1.280146 7.382880 2.396564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823523 0.000000 3 F 8.713363 5.416095 0.000000 4 O 4.663113 4.225959 4.799021 0.000000 5 N 5.454137 3.844720 5.507743 2.824908 0.000000 6 N 5.981085 5.147118 6.087340 3.062433 1.348047 7 N 7.641004 5.267157 5.406645 4.432519 2.188793 8 N 2.555656 5.212979 7.462985 2.804198 4.379149 9 N 9.344340 12.640120 13.291531 9.064863 10.174425 10 C 7.255015 5.796683 5.984978 4.013153 2.081591 11 C 6.586429 3.962716 5.069327 3.758267 1.345588 12 C 4.073146 2.989376 5.801237 2.416402 1.449184 13 C 4.022448 2.863792 4.882559 1.404818 2.478911 14 C 2.842121 2.977946 5.883184 2.440107 3.839812 15 C 3.722862 3.832667 5.626647 2.925478 5.026486 16 C 1.734704 4.171897 7.186177 2.959715 4.269378 17 C 1.717227 6.248898 9.559037 5.019427 5.935955 18 C 2.539747 6.279885 8.836571 4.123389 5.350308 19 C 8.189419 11.526197 12.386643 8.035525 9.179111 20 C 3.984812 7.573575 9.562205 4.807003 6.061867 21 C 4.697305 8.642204 10.906877 6.124621 7.050944 22 C 6.072239 9.874923 11.722787 7.013712 7.961577 23 C 6.755950 10.156427 11.327525 6.815045 8.004463 24 C 6.293454 9.271919 10.041367 5.664018 7.149842 25 C 4.977461 7.949801 9.085671 4.526367 6.126439 26 C 5.239645 2.369810 3.620101 2.354710 2.964299 27 C 6.417353 3.621561 2.346225 2.649066 3.586781 28 C 7.575198 4.072908 1.343195 4.034810 4.585757 29 C 7.799626 3.615565 2.348954 4.945386 5.057130 30 C 6.865690 2.344451 3.607177 4.793869 4.634323 31 C 5.545955 1.353885 4.062410 3.678136 3.623678 32 H 8.058211 6.870807 6.612334 4.736137 3.122826 33 H 6.738292 3.345197 4.866294 4.243803 2.134601 34 H 4.174965 4.769774 5.748636 0.974052 3.193812 35 H 2.832927 2.247926 6.200979 3.357905 4.124843 36 H 2.453405 7.151746 10.636830 6.083264 6.861678 37 H 4.418428 8.631739 11.410567 6.619096 7.296377 38 H 6.772165 10.728954 12.764224 8.034062 8.809897 39 H 7.120610 9.731445 9.907489 5.854042 7.480813 40 H 4.917788 7.347666 8.089191 3.677718 5.628568 41 H 6.583551 4.512016 2.586519 2.261293 3.714074 42 H 8.832109 4.506323 2.587884 5.988184 6.019432 43 H 7.287417 2.556273 4.508229 5.759965 5.365099 44 H 4.097865 2.295516 6.132937 3.359040 2.079502 45 H 3.530086 3.835361 6.740256 2.708671 2.046900 46 H 4.207496 4.673681 5.548228 2.578858 5.132332 47 H 3.481049 4.402416 6.595637 3.916703 5.940374 48 H 4.618591 3.530992 4.882548 3.303013 5.218969 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470702 6.433673 0.000000 9 N 9.213583 11.324265 7.629220 0.000000 10 C 1.319479 1.359539 5.757520 10.016217 0.000000 11 C 2.201929 1.320056 5.656248 11.365701 2.088283 12 C 2.433889 3.602149 3.346980 10.005352 3.473434 13 C 3.282262 4.361568 2.971115 10.019748 4.255469 14 C 4.613240 5.856039 2.478043 10.050364 5.709919 15 C 5.706747 6.850643 3.165567 10.352530 6.719649 16 C 4.741026 6.423321 1.301393 8.886040 6.000188 17 C 6.087832 8.068910 2.308038 7.753326 7.405109 18 C 5.291411 7.393448 1.381205 6.860457 6.598350 19 C 8.286343 10.449384 6.488662 1.157800 9.171169 20 C 5.678554 7.904963 2.466499 5.386240 6.910534 21 C 6.593795 8.840139 3.731542 4.830829 7.790166 22 C 7.315493 9.569810 4.876907 3.508050 8.409576 23 C 7.228510 9.448556 5.082840 2.596128 8.229011 24 C 6.402897 8.578034 4.250881 3.509154 7.398218 25 C 5.572194 7.763757 2.869478 4.832730 6.694437 26 C 3.974787 4.258982 4.436158 11.377569 4.571688 27 C 4.318617 4.307262 5.220208 11.593869 4.644877 28 C 5.384454 4.840108 6.568734 12.923457 5.462022 29 C 6.077283 5.305161 7.225926 13.985092 6.143816 30 C 5.838420 5.262081 6.684972 13.814206 6.087933 31 C 4.854488 4.757386 5.348723 12.572524 5.350166 32 H 2.099379 2.151779 6.388381 9.748128 1.080648 33 H 3.230186 2.150226 6.131339 12.296007 3.149486 34 H 3.196840 4.953865 1.989096 8.185379 4.315645 35 H 5.108311 6.105174 3.321275 10.944458 6.143878 36 H 6.963921 8.968302 3.350659 7.705473 8.270304 37 H 6.962662 9.159918 4.068340 5.637022 8.184482 38 H 8.148828 10.386771 5.836382 3.486444 9.215163 39 H 6.656527 8.724277 4.893690 3.488569 7.530087 40 H 5.151337 7.234434 2.520586 5.648860 6.243791 41 H 4.115231 4.381586 4.989538 10.819220 4.448704 42 H 7.014184 6.012392 8.301159 14.995915 6.952471 43 H 6.635103 5.943169 7.431669 14.705190 6.862527 44 H 3.262832 3.973282 4.035701 10.906519 4.128595 45 H 2.517045 4.195413 2.730769 9.136745 3.752603 46 H 5.578993 6.864237 2.969695 9.615424 6.578059 47 H 6.621087 7.852124 3.465585 10.532067 7.696649 48 H 6.030032 6.830249 4.170488 11.310949 6.892787 11 12 13 14 15 11 C 0.000000 12 C 2.526196 0.000000 13 C 3.337455 1.550170 0.000000 14 C 4.755682 2.547985 1.560059 0.000000 15 C 5.826002 3.914212 2.550751 1.534577 0.000000 16 C 5.433965 2.956615 2.519087 1.506595 2.483368 17 C 7.215307 4.762319 4.811560 3.914158 4.678267 18 C 6.676630 4.354646 4.269940 3.670102 4.345217 19 C 10.405464 8.932832 8.939940 8.923904 9.256597 20 C 7.401354 5.332677 5.288846 4.937125 5.476673 21 C 8.389589 6.364579 6.525111 6.143606 6.766541 22 C 9.275344 7.444696 7.595362 7.343218 7.880864 23 C 9.276371 7.635759 7.630910 7.538011 7.919880 24 C 8.393879 6.804071 6.610702 6.600958 6.860536 25 C 7.410534 5.606943 5.353551 5.237974 5.549808 26 C 3.204845 2.506216 1.524008 2.531158 3.007444 27 C 3.585790 3.567371 2.536667 3.624138 3.676921 28 C 4.216070 4.697442 3.806866 4.769541 4.686275 29 C 4.522008 5.053059 4.347782 5.121565 5.140118 30 C 4.220692 4.367318 3.843092 4.414621 4.682505 31 C 3.565545 3.090522 2.553928 3.112109 3.645289 32 H 3.131690 4.459109 5.181264 6.615919 7.564975 33 H 1.081526 2.858229 3.533801 4.812067 5.838696 34 H 4.330561 2.639184 1.931182 2.516931 3.080911 35 H 4.882051 2.764147 2.165460 1.093078 2.160176 36 H 8.138613 5.719251 5.869599 4.950120 5.679285 37 H 8.625046 6.510579 6.806982 6.303871 7.043744 38 H 10.114029 8.304072 8.555259 8.274767 8.862259 39 H 8.648600 7.269331 6.960577 7.081620 7.203354 40 H 6.857414 5.126932 4.641896 4.613488 4.772157 41 H 3.893039 3.818177 2.738815 3.875532 3.820465 42 H 5.345596 6.097972 5.430694 6.173529 6.109562 43 H 4.877118 5.043948 4.688096 5.085036 5.399724 44 H 2.739808 1.091309 2.188556 2.812822 4.236293 45 H 3.312781 1.091497 2.178737 2.764246 4.187538 46 H 5.995621 4.196728 2.768765 2.164383 1.091919 47 H 6.786052 4.711301 3.502286 2.170087 1.092080 48 H 5.787714 4.240022 2.811287 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430408 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737537 6.609163 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715905 3.024819 2.502025 3.721408 1.400894 22 C 5.973021 4.402658 3.774263 2.455101 2.421011 23 C 6.315639 5.195994 4.264347 1.438328 2.790114 24 C 5.539664 4.938892 3.764966 2.455422 2.420930 25 C 4.155425 3.758401 2.487088 3.722705 1.400266 26 C 3.861099 6.236590 5.760363 10.324579 6.780054 27 C 4.887743 7.254515 6.588928 10.604573 7.422731 28 C 6.137823 8.539382 7.938891 11.952570 8.804184 29 C 6.574856 8.973966 8.562236 12.974724 9.576883 30 C 5.853881 8.177510 7.947016 12.754509 9.093680 31 C 4.505688 6.812055 6.585291 11.493595 7.752661 32 H 6.794407 8.027956 7.129973 8.996378 7.234712 33 H 5.689547 7.596762 7.198249 11.304572 8.074361 34 H 2.498515 4.254649 3.238600 7.131601 3.837378 35 H 2.120639 4.258131 4.328279 9.804368 5.703434 36 H 3.489111 1.079825 2.209507 6.601055 2.936011 37 H 4.817911 2.735738 2.724552 4.588809 2.160536 38 H 6.862120 5.069350 4.649797 2.672808 3.405716 39 H 6.185194 5.879156 4.636420 2.673509 3.405666 40 H 3.775456 4.026350 2.685159 4.598348 2.150296 41 H 4.926457 7.183801 6.342027 9.873594 6.990621 42 H 7.640133 10.040753 9.640470 14.000253 10.650483 43 H 6.487057 8.716801 8.629860 13.627467 9.850505 44 H 3.345123 5.071574 4.942246 9.817312 6.063195 45 H 2.569450 3.921489 3.503306 8.052625 4.427155 46 H 2.756642 4.792197 4.175602 8.556187 5.070470 47 H 2.695585 4.495169 4.396660 9.427712 5.582089 48 H 3.437607 5.711941 5.400007 10.231283 6.522213 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791004 2.428474 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039694 9.088885 9.052705 7.960439 6.744954 27 C 8.742981 9.662094 9.429787 8.224139 7.130914 28 C 10.124844 11.048124 10.798516 9.574726 8.501732 29 C 10.856415 11.878735 11.758053 10.592747 9.439705 30 C 10.305038 11.424541 11.465014 10.395852 9.157459 31 C 8.941635 10.082119 10.177886 9.157424 7.889927 32 H 8.031678 8.485573 8.196333 7.411130 6.896044 33 H 9.086035 10.059203 10.122932 9.227781 8.162444 34 H 5.161038 6.046578 5.877827 4.761852 3.580756 35 H 6.797573 8.069318 8.395011 7.546214 6.170062 36 H 2.925186 4.245391 5.260724 5.278616 4.282389 37 H 1.084724 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408798 3.875633 39 H 3.875114 3.408974 2.155311 1.084138 2.150646 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332249 9.136734 8.770684 7.509936 6.517896 42 H 11.935838 12.948629 12.801983 11.617391 10.484465 43 H 11.011473 12.183009 12.309352 11.289490 10.019132 44 H 7.008697 8.169493 8.489988 7.733547 6.498909 45 H 5.361557 6.453505 6.740549 6.028545 4.845773 46 H 6.427447 7.413082 7.282464 6.126887 4.895397 47 H 6.781946 7.935327 8.076696 7.110737 5.798511 48 H 7.826865 8.927791 8.917619 7.806821 6.524839 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540751 5.471655 6.257541 7.030329 7.084562 33 H 3.038494 3.522543 3.890552 3.874912 3.430501 34 H 3.200153 3.616440 5.002471 5.883954 5.639436 35 H 2.741853 4.021309 4.968899 5.020346 4.064575 36 H 7.287554 8.328412 9.606752 10.007814 9.164826 37 H 8.326328 9.168255 10.531915 11.147203 10.472154 38 H 10.062368 10.680524 12.066674 12.865769 12.364955 39 H 8.198377 8.280112 9.582933 10.695531 10.638757 40 H 5.936245 6.206521 7.557953 8.548038 8.358900 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874755 3.381178 2.166664 1.083613 44 H 2.743358 3.986075 4.912569 4.963871 4.030677 45 H 3.457080 4.471201 5.688121 6.112648 5.416166 46 H 3.348591 3.696514 4.803833 5.520222 5.293090 47 H 4.008415 4.732347 5.658978 5.992658 5.437894 48 H 2.668314 3.178570 3.940604 4.284061 3.914596 31 32 33 34 35 31 C 0.000000 32 H 6.387095 0.000000 33 H 2.975613 4.164453 0.000000 34 H 4.435080 4.943907 4.908544 0.000000 35 H 2.795157 7.125464 4.727468 3.521263 0.000000 36 H 7.803606 8.848466 8.522580 5.294953 5.201031 37 H 9.090472 8.495990 9.251868 5.689617 6.804095 38 H 11.009083 9.252750 10.899717 7.070260 8.938485 39 H 9.472658 7.447832 9.512701 5.041705 8.089530 40 H 7.147446 6.504777 7.574874 2.790656 5.628693 41 H 3.371744 5.127944 4.106763 3.184373 4.515701 42 H 3.388299 7.790139 4.636837 6.936790 6.027324 43 H 2.134360 7.878963 3.949421 6.557289 4.532515 44 H 2.796475 5.164341 2.700420 3.627719 2.583750 45 H 4.097986 4.600121 3.801249 2.521755 3.093848 46 H 4.290350 7.312746 6.170770 2.632718 3.062786 47 H 4.443583 8.541671 6.760773 3.904570 2.515629 48 H 3.114254 7.776421 5.645524 3.731978 2.484138 36 37 38 39 40 36 H 0.000000 37 H 2.306186 0.000000 38 H 4.709972 2.464869 0.000000 39 H 6.292946 4.959580 4.301173 0.000000 40 H 4.751896 4.297531 4.959421 2.479880 0.000000 41 H 8.260568 8.870296 10.178174 7.461133 5.545972 42 H 11.070027 12.230304 13.939944 11.681320 9.573519 43 H 9.652079 11.092718 13.090087 11.586779 9.265028 44 H 5.958078 7.006991 8.971776 8.262531 6.071532 45 H 4.827737 5.469934 7.274710 6.601181 4.537694 46 H 5.805234 6.863088 8.440619 6.355004 4.010109 47 H 5.388727 6.970707 8.869188 7.527333 5.132196 48 H 6.710769 8.106398 9.919736 8.072640 5.681710 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479969 5.961041 4.502699 0.000000 45 H 4.552115 7.167961 6.064815 1.778415 0.000000 46 H 3.524999 6.483657 6.129859 4.755631 4.375156 47 H 4.897463 6.913621 6.022619 4.918730 4.847414 48 H 3.518086 5.187038 4.626091 4.443799 4.750881 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775862 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361361 0.0722607 0.0650451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9199025815 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000020 -0.000012 0.000012 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 729. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 2388 2223. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 729. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1278 224. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 -0.000000030 -0.000003452 -0.000001543 2 9 -0.000001036 -0.000001415 -0.000000288 3 9 0.000001441 0.000003411 0.000001058 4 8 0.000000538 0.000000857 0.000000532 5 7 -0.000002355 0.000000945 0.000001065 6 7 -0.000002382 0.000001687 0.000001420 7 7 -0.000003074 0.000002586 0.000002144 8 7 0.000000737 -0.000001208 -0.000000704 9 7 0.000001235 0.000001204 0.000000113 10 6 -0.000002853 0.000002472 0.000002107 11 6 -0.000002951 0.000001205 0.000001575 12 6 -0.000001602 -0.000000480 0.000000277 13 6 -0.000000082 0.000000360 -0.000000021 14 6 0.000000647 -0.000001274 -0.000000823 15 6 0.000002279 -0.000000943 -0.000001065 16 6 0.000000453 -0.000001591 -0.000000787 17 6 0.000000140 -0.000002921 -0.000001356 18 6 0.000000388 -0.000001775 -0.000001101 19 6 0.000001134 0.000000651 0.000000130 20 6 0.000000598 -0.000001171 -0.000000663 21 6 0.000000042 -0.000001709 -0.000000874 22 6 0.000000248 -0.000001191 -0.000000538 23 6 0.000000821 0.000000141 -0.000000240 24 6 0.000001469 0.000000719 -0.000000230 25 6 0.000001220 0.000000110 -0.000000399 26 6 0.000000066 0.000000480 0.000000206 27 6 0.000000654 0.000001820 0.000000583 28 6 0.000000618 0.000002256 0.000000936 29 6 0.000000293 0.000001479 0.000000536 30 6 -0.000000332 0.000000263 0.000000123 31 6 -0.000000352 -0.000000334 0.000000165 32 1 -0.000003176 0.000003329 0.000002486 33 1 -0.000002835 0.000001025 0.000001330 34 1 0.000000623 0.000000669 0.000000034 35 1 0.000000116 -0.000001998 -0.000000932 36 1 -0.000000037 -0.000003823 -0.000001719 37 1 -0.000000494 -0.000002711 -0.000001082 38 1 -0.000000180 -0.000001657 -0.000000692 39 1 0.000001990 0.000001668 0.000000139 40 1 0.000001656 0.000000607 -0.000000231 41 1 0.000001064 0.000002412 0.000000709 42 1 0.000000334 0.000001884 0.000000745 43 1 -0.000000773 -0.000000378 0.000000047 44 1 -0.000002073 -0.000001003 0.000000174 45 1 -0.000001710 -0.000000659 0.000000179 46 1 0.000002571 -0.000000162 -0.000000921 47 1 0.000002626 -0.000001783 -0.000001629 48 1 0.000002325 -0.000000602 -0.000000977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003823 RMS 0.000001444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000232 RMS 0.000000056 Search for a local minimum. Step number 181 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 181 DE= -5.91D-11 DEPred=-1.38D-11 R= 4.27D+00 Trust test= 4.27D+00 RLast= 8.54D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04585 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-4.52289260D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21330450D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002357 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 -0.00000 0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 0.00000 0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 0.00000 0.00000 0.00000 0.00000 2.65472 R6 1.84069 -0.00000 0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 0.00000 0.00000 0.00000 0.00000 2.54744 R8 2.54279 -0.00000 0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 0.00000 0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R12 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 -0.00000 0.00000 0.00000 0.00000 2.45928 R14 2.61010 -0.00000 0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 -0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R17 2.04379 0.00000 0.00000 0.00000 0.00000 2.04379 R18 2.92940 -0.00000 0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.94808 0.00000 0.00000 0.00000 0.00000 2.94809 R22 2.87996 -0.00000 0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 -0.00000 0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 -0.00000 0.00000 -0.00000 -0.00000 2.84705 R25 2.06562 0.00000 0.00000 -0.00000 -0.00000 2.06562 R26 2.06343 -0.00000 0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R28 2.06416 -0.00000 0.00000 -0.00000 -0.00000 2.06416 R29 2.58320 -0.00000 0.00000 0.00000 0.00000 2.58320 R30 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 -0.00000 0.00000 0.00000 0.00000 2.78605 R32 2.71805 0.00000 0.00000 0.00000 0.00000 2.71805 R33 2.64731 -0.00000 0.00000 -0.00000 -0.00000 2.64731 R34 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R35 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R37 2.64540 0.00000 0.00000 0.00000 0.00000 2.64540 R38 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 R39 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R40 2.62105 0.00000 0.00000 0.00000 0.00000 2.62105 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63477 -0.00000 0.00000 -0.00000 -0.00000 2.63477 R44 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R45 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R46 2.04525 -0.00000 0.00000 -0.00000 -0.00000 2.04525 R47 2.61831 -0.00000 0.00000 0.00000 0.00000 2.61831 R48 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61669 0.00000 0.00000 0.00000 0.00000 2.61670 R51 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 A1 1.56221 -0.00000 0.00000 -0.00000 -0.00000 1.56220 A2 1.87019 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.429684D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963057 7.943644 6.660935 2 9 0 -2.017627 10.800381 2.891132 3 9 0 2.343921 9.541027 -0.062679 4 8 0 1.107465 8.410671 4.434442 5 7 0 1.136151 11.165372 5.059635 6 7 0 2.178849 10.894578 5.869994 7 7 0 2.712424 12.542371 4.419283 8 7 0 -0.481842 7.355698 6.489842 9 7 0 3.710804 4.230039 12.044746 10 6 0 3.096932 11.744506 5.450744 11 6 0 1.473351 12.143685 4.199516 12 6 0 -0.086398 10.390975 5.135926 13 6 0 -0.045358 9.171868 4.179308 14 6 0 -1.329327 8.305116 4.363563 15 6 0 -1.300540 7.076320 3.444782 16 6 0 -1.461619 7.858343 5.796294 17 6 0 -2.194846 7.254267 8.033335 18 6 0 -0.875561 7.013304 7.768700 19 6 0 2.937366 4.702992 11.324600 20 6 0 0.107871 6.426486 8.697198 21 6 0 -0.142398 6.376784 10.074659 22 6 0 0.779885 5.809663 10.939790 23 6 0 1.975706 5.289849 10.430399 24 6 0 2.242081 5.342133 9.058066 25 6 0 1.310293 5.908331 8.200769 26 6 0 0.057526 9.665801 2.741238 27 6 0 1.171729 9.358327 1.961513 28 6 0 1.260264 9.850199 0.668261 29 6 0 0.278753 10.647976 0.102634 30 6 0 -0.837669 10.960977 0.871637 31 6 0 -0.925920 10.468054 2.162614 32 1 0 4.074880 11.795151 5.907748 33 1 0 0.791964 12.527171 3.452290 34 1 0 0.984170 7.984364 5.301527 35 1 0 -2.195671 8.924077 4.116268 36 1 0 -2.751499 7.048867 8.935537 37 1 0 -1.056089 6.799213 10.478822 38 1 0 0.585237 5.774258 12.005615 39 1 0 3.171150 4.938456 8.671761 40 1 0 1.505873 5.946611 7.135442 41 1 0 1.964086 8.743464 2.368308 42 1 0 0.391089 11.011748 -0.911545 43 1 0 -1.638646 11.581008 0.486652 44 1 0 -0.933315 11.037685 4.900442 45 1 0 -0.173314 10.049981 6.169141 46 1 0 -0.411217 6.478187 3.653658 47 1 0 -2.187153 6.460172 3.608850 48 1 0 -1.280115 7.382860 2.396571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823504 0.000000 3 F 8.713360 5.416095 0.000000 4 O 4.663104 4.225958 4.799024 0.000000 5 N 5.454098 3.844729 5.507750 2.824901 0.000000 6 N 5.981036 5.147126 6.087361 3.062429 1.348047 7 N 7.640967 5.267177 5.406648 4.432501 2.188793 8 N 2.555657 5.212983 7.462984 2.804199 4.379156 9 N 9.344340 12.640133 13.291528 9.064865 10.174451 10 C 7.254969 5.796697 5.984996 4.013141 2.081592 11 C 6.586398 3.962735 5.069323 3.758252 1.345587 12 C 4.073113 2.989374 5.801238 2.416401 1.449184 13 C 4.022434 2.863791 4.882559 1.404818 2.478910 14 C 2.842122 2.977945 5.883184 2.440107 3.839812 15 C 3.722882 3.832672 5.626648 2.925476 5.026486 16 C 1.734703 4.171894 7.186177 2.959713 4.269369 17 C 1.717227 6.248886 9.559034 5.019418 5.935922 18 C 2.539747 6.279883 8.836569 4.123385 5.350297 19 C 8.189419 11.526209 12.386642 8.035527 9.179135 20 C 3.984812 7.573579 9.562203 4.807002 6.061869 21 C 4.697305 8.642207 10.906872 6.124614 7.050938 22 C 6.072239 9.874930 11.722782 7.013709 7.961581 23 C 6.755950 10.156436 11.327523 6.815047 8.004481 24 C 6.293454 9.271929 10.041368 5.664025 7.149870 25 C 4.977460 7.949808 9.085673 4.526374 6.126461 26 C 5.239634 2.369810 3.620100 2.354711 2.964306 27 C 6.417347 3.621561 2.346225 2.649068 3.586786 28 C 7.575192 4.072907 1.343195 4.034812 4.585766 29 C 7.799618 3.615565 2.348954 4.945387 5.057142 30 C 6.865678 2.344451 3.607177 4.793870 4.634336 31 C 5.545941 1.353885 4.062410 3.678136 3.623689 32 H 8.058160 6.870821 6.612359 4.736126 3.122827 33 H 6.738271 3.345221 4.866275 4.243788 2.134601 34 H 4.174955 4.769774 5.748638 0.974052 3.193810 35 H 2.832924 2.247926 6.200978 3.357905 4.124849 36 H 2.453405 7.151731 10.636826 6.083254 6.861636 37 H 4.418429 8.631740 11.410560 6.619086 7.296358 38 H 6.772166 10.728961 12.764217 8.034056 8.809895 39 H 7.120609 9.731457 9.907494 5.854054 7.480853 40 H 4.917787 7.347673 8.089197 3.677733 5.628599 41 H 6.583547 4.512016 2.586519 2.261296 3.714075 42 H 8.832101 4.506323 2.587884 5.988186 6.019444 43 H 7.287404 2.556273 4.508229 5.759966 5.365112 44 H 4.097838 2.295512 6.132931 3.359039 2.079503 45 H 3.530039 3.835353 6.740259 2.708674 2.046900 46 H 4.207513 4.673688 5.548238 2.578859 5.132330 47 H 3.481084 4.402417 6.595637 3.916702 5.940373 48 H 4.618611 3.531000 4.882544 3.303006 5.218969 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470700 6.433671 0.000000 9 N 9.213606 11.324280 7.629219 0.000000 10 C 1.319479 1.359539 5.757515 10.016233 0.000000 11 C 2.201929 1.320056 5.656253 11.365721 2.088284 12 C 2.433889 3.602150 3.346995 10.005382 3.473434 13 C 3.282262 4.361564 2.971121 10.019757 4.255467 14 C 4.613236 5.856038 2.478041 10.050360 5.709915 15 C 5.706742 6.850639 3.165550 10.352500 6.719643 16 C 4.741008 6.423310 1.301393 8.886039 6.000171 17 C 6.087784 8.068873 2.308038 7.753327 7.405061 18 C 5.291388 7.393430 1.381205 6.860457 6.598325 19 C 8.286363 10.449396 6.488661 1.157800 9.171181 20 C 5.678546 7.904954 2.466499 5.386240 6.910520 21 C 6.593774 8.840121 3.731542 4.830830 7.790140 22 C 7.315483 9.569800 4.876907 3.508051 8.409560 23 C 7.228523 9.448563 5.082840 2.596128 8.229016 24 C 6.402925 8.578051 4.250880 3.509153 7.398238 25 C 5.572214 7.763768 2.869476 4.832729 6.694450 26 C 3.974798 4.258987 4.436161 11.377575 4.571698 27 C 4.318632 4.307263 5.220209 11.593870 4.644888 28 C 5.384473 4.840116 6.568734 12.923457 5.462040 29 C 6.077303 5.305181 7.225927 13.985096 6.143841 30 C 5.838438 5.262105 6.684974 13.814213 6.087957 31 C 4.854501 4.757404 5.348726 12.572533 5.350183 32 H 2.099379 2.151779 6.388372 9.748139 1.080648 33 H 3.230186 2.150226 6.131349 12.296029 3.149486 34 H 3.196836 4.953852 1.989096 8.185382 4.315634 35 H 5.108312 6.105183 3.321276 10.944460 6.143882 36 H 6.963863 8.968255 3.350659 7.705474 8.270245 37 H 6.962624 9.159889 4.068341 5.637024 8.184441 38 H 8.148811 10.386756 5.836383 3.486447 9.215140 39 H 6.656573 8.724307 4.893688 3.488568 7.530125 40 H 5.151372 7.234455 2.520582 5.648859 6.243818 41 H 4.115243 4.381576 4.989539 10.819218 4.448708 42 H 7.014206 6.012415 8.301159 14.995918 6.952499 43 H 6.635121 5.943199 7.431671 14.705200 6.862553 44 H 3.262832 3.973286 4.035722 10.906556 4.128597 45 H 2.517043 4.195414 2.730787 9.136784 3.752601 46 H 5.578987 6.864229 2.969671 9.615382 6.578049 47 H 6.621080 7.852121 3.465569 10.532033 7.696643 48 H 6.030030 6.830247 4.170472 11.310916 6.892783 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337452 1.550170 0.000000 14 C 4.755684 2.547985 1.560060 0.000000 15 C 5.826001 3.914211 2.550751 1.534577 0.000000 16 C 5.433958 2.956610 2.519085 1.506594 2.483368 17 C 7.215278 4.762297 4.811550 3.914158 4.678276 18 C 6.676621 4.354646 4.269938 3.670101 4.345209 19 C 10.405483 8.932860 8.939949 8.923901 9.256569 20 C 7.401354 5.332689 5.288850 4.937122 5.476657 21 C 8.389582 6.364586 6.525111 6.143605 6.766529 22 C 9.275345 7.444710 7.595365 7.343216 7.880846 23 C 9.276385 7.635784 7.630917 7.538008 7.919855 24 C 8.393900 6.804103 6.610713 6.600953 6.860505 25 C 7.410550 5.606970 5.353561 5.237969 5.549780 26 C 3.204847 2.506216 1.524008 2.531158 3.007446 27 C 3.585785 3.567372 2.536667 3.624138 3.676922 28 C 4.216070 4.697442 3.806866 4.769541 4.686277 29 C 4.522019 5.053059 4.347782 5.121565 5.140121 30 C 4.220710 4.367318 3.843092 4.414620 4.682509 31 C 3.565559 3.090521 2.553927 3.112108 3.645293 32 H 3.131690 4.459109 5.181262 6.615913 7.564966 33 H 1.081526 2.858230 3.533797 4.812073 5.838699 34 H 4.330552 2.639189 1.931183 2.516928 3.080900 35 H 4.882062 2.764150 2.165461 1.093078 2.160175 36 H 8.138577 5.719222 5.869587 4.950120 5.679298 37 H 8.625029 6.510576 6.806978 6.303872 7.043739 38 H 10.114026 8.304083 8.555261 8.274766 8.862245 39 H 8.648632 7.269369 6.960592 7.081615 7.203318 40 H 6.857437 5.126964 4.641910 4.613481 4.772123 41 H 3.893026 3.818178 2.738816 3.875533 3.820465 42 H 5.345608 6.097972 5.430693 6.173529 6.109566 43 H 4.877140 5.043947 4.688095 5.085036 5.399728 44 H 2.739813 1.091309 2.188556 2.812828 4.236298 45 H 3.312782 1.091497 2.178736 2.764242 4.187533 46 H 5.995617 4.196729 2.768768 2.164384 1.091919 47 H 6.786052 4.711300 3.502286 2.170087 1.092080 48 H 5.787715 4.240021 2.811285 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737537 6.609163 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715906 3.024818 2.502026 3.721409 1.400894 22 C 5.973021 4.402658 3.774264 2.455102 2.421011 23 C 6.315638 5.195994 4.264347 1.438328 2.790114 24 C 5.539663 4.938892 3.764966 2.455422 2.420930 25 C 4.155423 3.758401 2.487088 3.722705 1.400266 26 C 3.861097 6.236582 5.760361 10.324585 6.780055 27 C 4.887742 7.254510 6.588926 10.604576 7.422731 28 C 6.137822 8.539377 7.938889 11.952572 8.804183 29 C 6.574854 8.973960 8.562233 12.974728 9.576884 30 C 5.853879 8.177502 7.947014 12.754517 9.093682 31 C 4.505685 6.812045 6.585289 11.493603 7.752663 32 H 6.794387 8.027902 7.129942 8.996385 7.234691 33 H 5.689547 7.596744 7.198247 11.304592 8.074367 34 H 2.498511 4.254639 3.238595 7.131605 3.837377 35 H 2.120639 4.258131 4.328280 9.804370 5.703436 36 H 3.489110 1.079825 2.209507 6.601056 2.936011 37 H 4.817912 2.735736 2.724553 4.588809 2.160536 38 H 6.862120 5.069349 4.649797 2.672808 3.405716 39 H 6.185192 5.879157 4.636419 2.673509 3.405666 40 H 3.775452 4.026350 2.685158 4.598349 2.150295 41 H 4.926457 7.183798 6.342025 9.873594 6.990620 42 H 7.640131 10.040747 9.640468 14.000256 10.650483 43 H 6.487054 8.716792 8.629858 13.627477 9.850507 44 H 3.345127 5.071561 4.942255 9.817348 6.063215 45 H 2.569439 3.921457 3.503305 8.052663 4.427172 46 H 2.756640 4.792202 4.175588 8.556148 5.070445 47 H 2.695588 4.495188 4.396656 9.427681 5.582074 48 H 3.437607 5.711950 5.400000 10.231253 6.522196 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428474 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039693 9.088887 9.052710 7.960446 6.744960 27 C 8.742978 9.662092 9.429789 8.224144 7.130918 28 C 10.124840 11.048122 10.798517 9.574730 8.501735 29 C 10.856414 11.878735 11.758056 10.592752 9.439708 30 C 10.305039 11.424545 11.465020 10.395859 9.157464 31 C 8.941636 10.082123 10.177893 9.157432 7.889933 32 H 8.031642 8.485547 8.196331 7.411147 6.896052 33 H 9.086037 10.059211 10.122948 9.227803 8.162461 34 H 5.161032 6.046575 5.877829 4.761860 3.580764 35 H 6.797577 8.069322 8.395013 7.546213 6.170061 36 H 2.925184 4.245390 5.260725 5.278617 4.282390 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875633 39 H 3.875114 3.408974 2.155312 1.084138 2.150646 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332244 9.136730 8.770684 7.509940 6.517901 42 H 11.935836 12.948629 12.801985 11.617395 10.484468 43 H 11.011475 12.183014 12.309359 11.289497 10.019137 44 H 7.008714 8.169516 8.490020 7.733582 6.498939 45 H 5.361567 6.453524 6.740583 6.028586 4.845809 46 H 6.427425 7.413054 7.282428 6.126845 4.895360 47 H 6.781937 7.935311 8.076668 7.110702 5.798480 48 H 7.826852 8.927773 8.917592 7.806788 6.524811 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540763 5.471670 6.257565 7.030358 7.084588 33 H 3.038491 3.522529 3.890540 3.874913 3.430515 34 H 3.200153 3.616441 5.002472 5.883955 5.639437 35 H 2.741853 4.021308 4.968897 5.020344 4.064574 36 H 7.287545 8.328406 9.606746 10.007806 9.164815 37 H 8.326324 9.168249 10.531909 11.147199 10.472153 38 H 10.062369 10.680520 12.066671 12.865769 12.364957 39 H 8.198388 8.280120 9.582939 10.695538 10.638766 40 H 5.936254 6.206529 7.557959 8.548043 8.358905 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166664 1.083613 44 H 2.743354 3.986070 4.912562 4.963863 4.030670 45 H 3.457080 4.471203 5.688123 6.112648 5.416164 46 H 3.348599 3.696523 4.803843 5.520233 5.293100 47 H 4.008415 4.732347 5.658978 5.992657 5.437894 48 H 2.668314 3.178566 3.940602 4.284063 3.914601 31 32 33 34 35 31 C 0.000000 32 H 6.387113 0.000000 33 H 2.975626 4.164453 0.000000 34 H 4.435081 4.943894 4.908535 0.000000 35 H 2.795156 7.125467 4.727485 3.521262 0.000000 36 H 7.803594 8.848400 8.522556 5.294942 5.201030 37 H 9.090471 8.495938 9.251863 5.689607 6.804101 38 H 11.009087 9.252715 10.899722 7.070255 8.938490 39 H 9.472668 7.447870 9.512729 5.041718 8.089528 40 H 7.147453 6.504802 7.574896 2.790672 5.628689 41 H 3.371744 5.127951 4.106741 3.184375 4.515702 42 H 3.388299 7.790173 4.636838 6.936791 6.027321 43 H 2.134360 7.878992 3.949443 6.557289 4.532513 44 H 2.796469 5.164343 2.700426 3.627725 2.583760 45 H 4.097983 4.600119 3.801252 2.521765 3.093845 46 H 4.290358 7.312735 6.170770 2.632707 3.062786 47 H 4.443583 8.541662 6.760779 3.904562 2.515626 48 H 3.114260 7.776415 5.645528 3.731965 2.484139 36 37 38 39 40 36 H 0.000000 37 H 2.306182 0.000000 38 H 4.709970 2.464869 0.000000 39 H 6.292947 4.959580 4.301173 0.000000 40 H 4.751897 4.297531 4.959421 2.479880 0.000000 41 H 8.260563 8.870288 10.178167 7.461141 5.545982 42 H 11.070019 12.230300 13.939943 11.681326 9.573524 43 H 9.652068 11.092719 13.090092 11.586788 9.265033 44 H 5.958059 7.007000 8.971797 8.262571 6.071565 45 H 4.827698 5.469930 7.274725 6.601230 4.537736 46 H 5.805242 6.863074 8.440593 6.354957 4.010065 47 H 5.388752 6.970708 8.869176 7.527290 5.132156 48 H 6.710782 8.106393 9.919720 8.072601 5.681675 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479965 5.961033 4.502692 0.000000 45 H 4.552120 7.167961 6.064811 1.778415 0.000000 46 H 3.525006 6.483668 6.129869 4.755637 4.375153 47 H 4.897464 6.913621 6.022619 4.918735 4.847408 48 H 3.518079 5.187040 4.626098 4.443803 4.750876 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361364 0.0722606 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9201902622 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000031 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2577 2505. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 3.16D-15 for 2787 2668. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000014 -0.000003238 -0.000001526 2 9 -0.000001011 -0.000001453 -0.000000356 3 9 0.000001274 0.000003438 0.000001179 4 8 0.000000544 0.000001121 0.000000048 5 7 -0.000002112 0.000000860 0.000001147 6 7 -0.000002320 0.000001408 0.000001396 7 7 -0.000003498 0.000002509 0.000002207 8 7 0.000000562 -0.000000871 -0.000000465 9 7 0.000001146 0.000001261 0.000000171 10 6 -0.000003076 0.000002512 0.000002003 11 6 -0.000002669 0.000001496 0.000001386 12 6 -0.000001557 -0.000000153 0.000000476 13 6 -0.000000030 -0.000000224 0.000000125 14 6 0.000000669 -0.000001125 -0.000000732 15 6 0.000002107 -0.000000907 -0.000001079 16 6 0.000000478 -0.000002003 -0.000001014 17 6 0.000000054 -0.000003317 -0.000001469 18 6 0.000000581 -0.000001692 -0.000000975 19 6 0.000001339 0.000000580 0.000000083 20 6 0.000000578 -0.000001130 -0.000000643 21 6 0.000000040 -0.000001785 -0.000000880 22 6 0.000000076 -0.000001108 -0.000000591 23 6 0.000000877 0.000000105 -0.000000346 24 6 0.000001430 0.000000755 -0.000000228 25 6 0.000001246 0.000000132 -0.000000310 26 6 -0.000000001 0.000000629 0.000000286 27 6 0.000000790 0.000001687 0.000000536 28 6 0.000000878 0.000002231 0.000000565 29 6 0.000000188 0.000001507 0.000000658 30 6 -0.000000304 0.000000195 0.000000333 31 6 -0.000000521 -0.000000004 -0.000000153 32 1 -0.000003190 0.000003296 0.000002486 33 1 -0.000002865 0.000000976 0.000001343 34 1 0.000000527 0.000000606 0.000000182 35 1 0.000000215 -0.000001896 -0.000000945 36 1 -0.000000107 -0.000003875 -0.000001680 37 1 -0.000000490 -0.000002743 -0.000001069 38 1 -0.000000173 -0.000001682 -0.000000633 39 1 0.000001989 0.000001709 0.000000175 40 1 0.000001693 0.000000610 -0.000000247 41 1 0.000001109 0.000002333 0.000000781 42 1 0.000000368 0.000001872 0.000000747 43 1 -0.000000712 -0.000000400 0.000000092 44 1 -0.000002093 -0.000001010 0.000000196 45 1 -0.000001691 -0.000000659 0.000000296 46 1 0.000002662 -0.000000168 -0.000000881 47 1 0.000002672 -0.000001786 -0.000001640 48 1 0.000002313 -0.000000598 -0.000001036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003875 RMS 0.000001448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000367 RMS 0.000000091 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= 5.68D-11 DEPred=-1.43D-11 R=-3.98D+00 Trust test=-3.98D+00 RLast= 9.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04585 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-1.62258465D-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= 2.21330456D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004745 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 0.00000 0.00000 3.27812 R2 3.24509 0.00000 0.00000 0.00000 0.00000 3.24509 R3 2.55847 -0.00000 0.00000 0.00000 0.00000 2.55847 R4 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 -0.00000 0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 0.00000 0.00000 0.00000 0.00000 1.84069 R7 2.54744 -0.00000 0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 0.00000 0.00000 0.00000 0.00000 2.54279 R9 2.73856 -0.00000 0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 -0.00000 0.00000 0.00000 0.00000 2.49345 R11 2.56916 0.00000 0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 0.00000 0.00000 -0.00000 -0.00000 2.45928 R14 2.61010 -0.00000 0.00000 0.00000 0.00000 2.61010 R15 2.18792 -0.00000 0.00000 -0.00000 -0.00000 2.18792 R16 2.04213 0.00000 0.00000 -0.00000 -0.00000 2.04213 R17 2.04379 -0.00000 0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 0.00000 0.00000 0.00000 0.00000 2.92940 R19 2.06227 0.00000 0.00000 -0.00000 -0.00000 2.06227 R20 2.06263 0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.94809 0.00000 0.00000 -0.00000 -0.00000 2.94808 R22 2.87996 0.00000 0.00000 0.00000 0.00000 2.87996 R23 2.89993 -0.00000 0.00000 0.00000 0.00000 2.89993 R24 2.84705 0.00000 0.00000 0.00000 0.00000 2.84705 R25 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 R26 2.06343 0.00000 0.00000 0.00000 0.00000 2.06343 R27 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58320 0.00000 0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R31 2.78605 -0.00000 0.00000 -0.00000 -0.00000 2.78605 R32 2.71805 0.00000 0.00000 0.00000 0.00000 2.71805 R33 2.64731 -0.00000 0.00000 0.00000 0.00000 2.64731 R34 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R35 2.61895 -0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R37 2.64540 0.00000 0.00000 0.00000 0.00000 2.64540 R38 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R39 2.64358 0.00000 0.00000 -0.00000 -0.00000 2.64358 R40 2.62105 -0.00000 0.00000 0.00000 0.00000 2.62105 R41 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63477 0.00000 0.00000 0.00000 0.00000 2.63477 R44 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R45 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R46 2.04525 0.00000 0.00000 0.00000 0.00000 2.04525 R47 2.61831 -0.00000 0.00000 -0.00000 -0.00000 2.61831 R48 2.62919 -0.00000 0.00000 0.00000 0.00000 2.62919 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61670 -0.00000 0.00000 -0.00000 -0.00000 2.61669 R51 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 A1 1.56220 0.00000 0.00000 -0.00000 -0.00000 1.56220 A2 1.87019 -0.00000 0.00000 -0.00000 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0.00000 2.09188 A59 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A60 2.08711 -0.00000 0.00000 0.00000 0.00000 2.08712 A61 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A62 2.10304 0.00000 0.00000 0.00000 0.00000 2.10304 A63 2.10460 0.00000 0.00000 0.00000 0.00000 2.10460 A64 2.08331 0.00000 0.00000 0.00000 0.00000 2.08331 A65 2.09525 -0.00000 0.00000 -0.00000 -0.00000 2.09525 A66 2.10619 -0.00000 0.00000 -0.00000 -0.00000 2.10619 A67 2.12969 0.00000 0.00000 0.00000 0.00000 2.12970 A68 2.04686 -0.00000 0.00000 -0.00000 -0.00000 2.04686 A69 2.08798 -0.00000 0.00000 0.00000 0.00000 2.08798 A70 2.09456 -0.00000 0.00000 -0.00000 -0.00000 2.09456 A71 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A72 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 A73 2.07361 0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.14102 -0.00000 0.00000 -0.00000 -0.00000 2.14102 A75 2.06273 0.00000 0.00000 0.00000 0.00000 2.06273 A76 2.09680 -0.00000 0.00000 -0.00000 -0.00000 2.09680 A77 2.12366 -0.00000 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-0.00000 0.02546 D103 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D104 3.13583 0.00000 0.00000 0.00000 0.00000 3.13583 D105 -0.02050 -0.00000 0.00000 -0.00000 -0.00000 -0.02050 D106 3.10838 -0.00000 0.00000 0.00000 0.00000 3.10838 D107 -3.13041 -0.00000 0.00000 -0.00000 -0.00000 -3.13041 D108 -0.00154 -0.00000 0.00000 -0.00000 -0.00000 -0.00154 D109 3.14065 0.00000 0.00000 0.00000 0.00000 3.14065 D110 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D111 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D112 -3.13437 -0.00000 0.00000 0.00000 0.00000 -3.13437 D113 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D114 -0.00006 -0.00000 0.00000 0.00000 0.00000 -0.00006 D115 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D116 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D117 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D118 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D119 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D120 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 D121 3.13044 0.00000 0.00000 0.00000 0.00000 3.13044 D122 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D123 -0.01003 0.00000 0.00000 0.00000 0.00000 -0.01003 D124 -3.13907 0.00000 0.00000 -0.00000 -0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000235 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-5.228998D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963085 7.943561 6.660909 2 9 0 -2.017607 10.800414 2.891160 3 9 0 2.343901 9.541012 -0.062691 4 8 0 1.107458 8.410637 4.434425 5 7 0 1.136184 11.165345 5.059628 6 7 0 2.178901 10.894537 5.869957 7 7 0 2.712440 12.542358 4.419264 8 7 0 -0.481845 7.355709 6.489847 9 7 0 3.710817 4.230125 12.044785 10 6 0 3.096973 11.744473 5.450700 11 6 0 1.473363 12.143675 4.199519 12 6 0 -0.086367 10.390955 5.135939 13 6 0 -0.045354 9.171855 4.179309 14 6 0 -1.329337 8.305125 4.363566 15 6 0 -1.300585 7.076342 3.444765 16 6 0 -1.461628 7.858330 5.796291 17 6 0 -2.194873 7.254181 8.033307 18 6 0 -0.875573 7.013277 7.768692 19 6 0 2.937378 4.703059 11.324628 20 6 0 0.107865 6.426482 8.697198 21 6 0 -0.142427 6.376752 10.074655 22 6 0 0.779862 5.809654 10.939795 23 6 0 1.975712 5.289893 10.430417 24 6 0 2.242110 5.342206 9.058090 25 6 0 1.310316 5.908380 8.200784 26 6 0 0.057526 9.665801 2.741243 27 6 0 1.171719 9.358314 1.961508 28 6 0 1.260254 9.850196 0.668259 29 6 0 0.278753 10.647996 0.102647 30 6 0 -0.837658 10.961009 0.871660 31 6 0 -0.925910 10.468076 2.162632 32 1 0 4.074932 11.795110 5.907682 33 1 0 0.791957 12.527173 3.452315 34 1 0 0.984167 7.984337 5.301515 35 1 0 -2.195671 8.924107 4.116288 36 1 0 -2.751535 7.048742 8.935495 37 1 0 -1.056141 6.799141 10.478808 38 1 0 0.585197 5.774227 12.005615 39 1 0 3.171201 4.938569 8.671797 40 1 0 1.505914 5.946682 7.135461 41 1 0 1.964068 8.743434 2.368292 42 1 0 0.391089 11.011774 -0.911531 43 1 0 -1.638627 11.581057 0.486685 44 1 0 -0.933284 11.037673 4.900478 45 1 0 -0.173265 10.049952 6.169153 46 1 0 -0.411266 6.478194 3.653618 47 1 0 -2.187203 6.460204 3.608839 48 1 0 -1.280173 7.382898 2.396559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823541 0.000000 3 F 8.713365 5.416095 0.000000 4 O 4.663122 4.225959 4.799020 0.000000 5 N 5.454173 3.844714 5.507739 2.824911 0.000000 6 N 5.981127 5.147113 6.087328 3.062435 1.348046 7 N 7.641040 5.267145 5.406646 4.432529 2.188793 8 N 2.555656 5.212975 7.462985 2.804196 4.379141 9 N 9.344340 12.640110 13.291536 9.064863 10.174401 10 C 7.255056 5.796674 5.984968 4.013160 2.081591 11 C 6.586461 3.962704 5.069332 3.758276 1.345588 12 C 4.073178 2.989378 5.801238 2.416402 1.449184 13 C 4.022461 2.863794 4.882559 1.404818 2.478911 14 C 2.842120 2.977946 5.883183 2.440107 3.839812 15 C 3.722842 3.832664 5.626644 2.925481 5.026487 16 C 1.734704 4.171901 7.186177 2.959717 4.269385 17 C 1.717227 6.248909 9.559040 5.019435 5.935984 18 C 2.539747 6.279887 8.836573 4.123393 5.350315 19 C 8.189420 11.526188 12.386647 8.035524 9.179089 20 C 3.984813 7.573572 9.562207 4.807005 6.061863 21 C 4.697304 8.642204 10.906885 6.124630 7.050955 22 C 6.072238 9.874920 11.722795 7.013720 7.961580 23 C 6.755950 10.156419 11.327528 6.815045 8.004444 24 C 6.293455 9.271907 10.041364 5.664008 7.149806 25 C 4.977462 7.949791 9.085666 4.526356 6.126407 26 C 5.239654 2.369810 3.620101 2.354710 2.964295 27 C 6.417359 3.621561 2.346225 2.649064 3.586778 28 C 7.575203 4.072908 1.343195 4.034809 4.585753 29 C 7.799633 3.615565 2.348954 4.945384 5.057124 30 C 6.865700 2.344451 3.607177 4.793868 4.634316 31 C 5.545967 1.353885 4.062410 3.678136 3.623672 32 H 8.058255 6.870798 6.612320 4.736143 3.122826 33 H 6.738317 3.345182 4.866308 4.243813 2.134601 34 H 4.174975 4.769775 5.748636 0.974052 3.193811 35 H 2.832929 2.247927 6.200980 3.357905 4.124839 36 H 2.453405 7.151761 10.636833 6.083273 6.861714 37 H 4.418425 8.631744 11.410579 6.619111 7.296405 38 H 6.772163 10.728953 12.764236 8.034074 8.809908 39 H 7.120611 9.731430 9.907481 5.854025 7.480762 40 H 4.917791 7.347653 8.089179 3.677694 5.628519 41 H 6.583554 4.512017 2.586519 2.261291 3.714073 42 H 8.832115 4.506323 2.587884 5.988183 6.019426 43 H 7.287428 2.556273 4.508229 5.759965 5.365091 44 H 4.097894 2.295518 6.132942 3.359040 2.079502 45 H 3.530128 3.835366 6.740254 2.708669 2.046901 46 H 4.207478 4.673677 5.548220 2.578859 5.132334 47 H 3.481016 4.402414 6.595636 3.916704 5.940374 48 H 4.618573 3.530986 4.882548 3.303018 5.218968 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470698 6.433669 0.000000 9 N 9.213558 11.324246 7.629222 0.000000 10 C 1.319479 1.359539 5.757518 10.016196 0.000000 11 C 2.201929 1.320056 5.656241 11.365679 2.088283 12 C 2.433889 3.602149 3.346967 10.005328 3.473433 13 C 3.282261 4.361570 2.971110 10.019742 4.255470 14 C 4.613242 5.856040 2.478045 10.050368 5.709921 15 C 5.706750 6.850645 3.165581 10.352557 6.719653 16 C 4.741037 6.423330 1.301393 8.886042 6.000199 17 C 6.087871 8.068943 2.308038 7.753325 7.405148 18 C 5.291426 7.393460 1.381205 6.860457 6.598366 19 C 8.286322 10.449366 6.488663 1.157800 9.171151 20 C 5.678556 7.904965 2.466499 5.386241 6.910539 21 C 6.593817 8.840158 3.731542 4.830829 7.790192 22 C 7.315504 9.569821 4.876907 3.508050 8.409592 23 C 7.228494 9.448544 5.082841 2.596128 8.228999 24 C 6.402857 8.578002 4.250882 3.509155 7.398181 25 C 5.572159 7.763730 2.869479 4.832731 6.694407 26 C 3.974780 4.258979 4.436156 11.377565 4.571682 27 C 4.318608 4.307264 5.220207 11.593870 4.644871 28 C 5.384442 4.840105 6.568734 12.923459 5.462011 29 C 6.077270 5.305151 7.225925 13.985092 6.143802 30 C 5.838409 5.262067 6.684970 13.814201 6.087919 31 C 4.854480 4.757375 5.348721 12.572518 5.350156 32 H 2.099379 2.151779 6.388382 9.748108 1.080648 33 H 3.230186 2.150226 6.131330 12.295986 3.149486 34 H 3.196839 4.953871 1.989095 8.185378 4.315649 35 H 5.108310 6.105169 3.321273 10.944457 6.143875 36 H 6.963969 8.968343 3.350659 7.705471 8.270353 37 H 6.962705 9.159957 4.068340 5.637022 8.184530 38 H 8.148851 10.386794 5.836383 3.486444 9.215192 39 H 6.656465 8.724225 4.893692 3.488571 7.530027 40 H 5.151280 7.234388 2.520587 5.648861 6.243738 41 H 4.115223 4.381594 4.989538 10.819223 4.448702 42 H 7.014171 6.012381 8.301158 14.995915 6.952456 43 H 6.635092 5.943152 7.431667 14.705184 6.862512 44 H 3.262833 3.973279 4.035684 10.906489 4.128594 45 H 2.517047 4.195413 2.730753 9.136713 3.752603 46 H 5.578997 6.864243 2.969715 9.615460 6.578065 47 H 6.621090 7.852126 3.465600 10.532098 7.696654 48 H 6.030033 6.830250 4.170501 11.310978 6.892788 11 12 13 14 15 11 C 0.000000 12 C 2.526196 0.000000 13 C 3.337458 1.550170 0.000000 14 C 4.755681 2.547984 1.560059 0.000000 15 C 5.826002 3.914212 2.550751 1.534577 0.000000 16 C 5.433971 2.956620 2.519089 1.506595 2.483367 17 C 7.215333 4.762341 4.811570 3.914158 4.678257 18 C 6.676637 4.354647 4.269941 3.670104 4.345222 19 C 10.405445 8.932809 8.939934 8.923908 9.256622 20 C 7.401351 5.332667 5.288844 4.937126 5.476687 21 C 8.389600 6.364580 6.525115 6.143608 6.766549 22 C 9.275348 7.444690 7.595363 7.343220 7.880877 23 C 9.276356 7.635739 7.630904 7.538014 7.919903 24 C 8.393847 6.804039 6.610689 6.600961 6.860564 25 C 7.410507 5.606914 5.353538 5.237976 5.549833 26 C 3.204843 2.506217 1.524008 2.531158 3.007442 27 C 3.585794 3.567372 2.536667 3.624137 3.676919 28 C 4.216071 4.697443 3.806866 4.769541 4.686272 29 C 4.522003 5.053060 4.347782 5.121565 5.140114 30 C 4.220683 4.367319 3.843093 4.414621 4.682500 31 C 3.565536 3.090523 2.553929 3.112109 3.645286 32 H 3.131690 4.459109 5.181265 6.615922 7.564980 33 H 1.081526 2.858228 3.533804 4.812064 5.838694 34 H 4.330565 2.639180 1.931181 2.516934 3.080920 35 H 4.882044 2.764145 2.165459 1.093078 2.160176 36 H 8.138647 5.719278 5.869610 4.950119 5.679272 37 H 8.625073 6.510594 6.806992 6.303872 7.043745 38 H 10.114042 8.304073 8.555264 8.274769 8.862270 39 H 8.648553 7.269289 6.960559 7.081624 7.203388 40 H 6.857371 5.126891 4.641875 4.613491 4.772191 41 H 3.893048 3.818177 2.738814 3.875532 3.820464 42 H 5.345591 6.097972 5.430694 6.173529 6.109558 43 H 4.877106 5.043949 4.688096 5.085037 5.399719 44 H 2.739806 1.091309 2.188556 2.812819 4.236289 45 H 3.312781 1.091497 2.178737 2.764249 4.187541 46 H 5.995624 4.196729 2.768763 2.164383 1.091920 47 H 6.786051 4.711301 3.502286 2.170088 1.092080 48 H 5.787713 4.240022 2.811289 2.173025 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430408 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737539 6.609163 5.702665 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715905 3.024817 2.502025 3.721409 1.400894 22 C 5.973021 4.402656 3.774263 2.455102 2.421011 23 C 6.315640 5.195994 4.264347 1.438329 2.790114 24 C 5.539665 4.938892 3.764967 2.455423 2.420930 25 C 4.155426 3.758401 2.487089 3.722705 1.400266 26 C 3.861101 6.236598 5.760365 10.324575 6.780053 27 C 4.887743 7.254520 6.588930 10.604574 7.422732 28 C 6.137824 8.539386 7.938893 11.952571 8.804185 29 C 6.574857 8.973972 8.562237 12.974723 9.576883 30 C 5.853883 8.177517 7.947018 12.754505 9.093679 31 C 4.505691 6.812064 6.585293 11.493589 7.752659 32 H 6.794421 8.028000 7.129993 8.996362 7.234721 33 H 5.689549 7.596781 7.198252 11.304552 8.074355 34 H 2.498519 4.254658 3.238604 7.131600 3.837380 35 H 2.120639 4.258132 4.328278 9.804367 5.703433 36 H 3.489111 1.079825 2.209507 6.601055 2.936011 37 H 4.817910 2.735735 2.724552 4.588809 2.160536 38 H 6.862120 5.069348 4.649797 2.672808 3.405717 39 H 6.185196 5.879157 4.636420 2.673509 3.405666 40 H 3.775458 4.026351 2.685160 4.598349 2.150296 41 H 4.926457 7.183805 6.342028 9.873597 6.990623 42 H 7.640134 10.040758 9.640471 14.000252 10.650483 43 H 6.487060 8.716809 8.629861 13.627461 9.850503 44 H 3.345123 5.071591 4.942241 9.817284 6.063180 45 H 2.569458 3.921518 3.503307 8.052595 4.427141 46 H 2.756643 4.792190 4.175611 8.556221 5.070490 47 H 2.695582 4.495150 4.396663 9.427741 5.582103 48 H 3.437607 5.711932 5.400013 10.231310 6.522226 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399884 0.000000 24 C 2.791004 2.428474 1.398923 0.000000 25 C 2.416862 2.791649 2.407601 1.387000 0.000000 26 C 8.039698 9.088888 9.052702 7.960430 6.744945 27 C 8.742988 9.662100 9.429787 8.224132 7.130906 28 C 10.124851 11.048131 10.798517 9.574721 8.501726 29 C 10.856420 11.878739 11.758052 10.592740 9.439698 30 C 10.305041 11.424542 11.465010 10.395844 9.157451 31 C 8.941637 10.082120 10.177881 9.157415 7.889918 32 H 8.031711 8.485595 8.196323 7.411092 6.896014 33 H 9.086040 10.059202 10.122915 9.227752 8.162418 34 H 5.161047 6.046585 5.877825 4.761842 3.580745 35 H 6.797570 8.069316 8.395009 7.546213 6.170062 36 H 2.925184 4.245388 5.260723 5.278616 4.282389 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875114 3.408974 2.155311 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145665 1.083807 41 H 8.332258 9.136742 8.770686 7.509931 6.517889 42 H 11.935842 12.948633 12.801982 11.617385 10.484459 43 H 11.011474 12.183008 12.309346 11.289481 10.019124 44 H 7.008691 8.169480 8.489963 7.733513 6.498877 45 H 5.361557 6.453495 6.740522 6.028505 4.845736 46 H 6.427463 7.413103 7.282495 6.126924 4.895432 47 H 6.781951 7.935339 8.076721 7.110772 5.798544 48 H 7.826874 8.927806 8.917642 7.806850 6.524865 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791772 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540744 5.471647 6.257528 7.030312 7.084546 33 H 3.038497 3.522554 3.890562 3.874915 3.430495 34 H 3.200152 3.616440 5.002470 5.883954 5.639436 35 H 2.741853 4.021309 4.968900 5.020347 4.064577 36 H 7.287563 8.328418 9.606757 10.007821 9.164835 37 H 8.326337 9.168267 10.531927 11.147212 10.472161 38 H 10.062374 10.680533 12.066684 12.865776 12.364958 39 H 8.198363 8.280100 9.582923 10.695520 10.638744 40 H 5.936230 6.206506 7.557941 8.548026 8.358888 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874755 3.381178 2.166664 1.083612 44 H 2.743361 3.986079 4.912574 4.963876 4.030682 45 H 3.457080 4.471199 5.688120 6.112649 5.416168 46 H 3.348586 3.696508 4.803826 5.520214 5.293083 47 H 4.008414 4.732346 5.658977 5.992656 5.437892 48 H 2.668313 3.178571 3.940603 4.284057 3.914590 31 32 33 34 35 31 C 0.000000 32 H 6.387084 0.000000 33 H 2.975605 4.164453 0.000000 34 H 4.435080 4.943911 4.908548 0.000000 35 H 2.795158 7.125463 4.727459 3.521264 0.000000 36 H 7.803616 8.848521 8.522606 5.294962 5.201032 37 H 9.090479 8.496046 9.251887 5.689631 6.804091 38 H 11.009086 9.252788 10.899723 7.070271 8.938482 39 H 9.472644 7.447766 9.512660 5.041688 8.089530 40 H 7.147433 6.504722 7.574837 2.790630 5.628694 41 H 3.371744 5.127939 4.106779 3.184372 4.515702 42 H 3.388299 7.790120 4.636839 6.936790 6.027325 43 H 2.134360 7.878946 3.949410 6.557288 4.532516 44 H 2.796478 5.164340 2.700416 3.627714 2.583744 45 H 4.097989 4.600122 3.801248 2.521747 3.093850 46 H 4.290344 7.312754 6.170771 2.632730 3.062786 47 H 4.443582 8.541677 6.760770 3.904578 2.515631 48 H 3.114250 7.776423 5.645522 3.731988 2.484137 36 37 38 39 40 36 H 0.000000 37 H 2.306182 0.000000 38 H 4.709969 2.464869 0.000000 39 H 6.292946 4.959580 4.301173 0.000000 40 H 4.751898 4.297531 4.959421 2.479879 0.000000 41 H 8.260571 8.870309 10.178186 7.461122 5.545956 42 H 11.070033 12.230313 13.939951 11.681310 9.573509 43 H 9.652090 11.092724 13.090089 11.586766 9.265017 44 H 5.958101 7.006997 8.971768 8.262488 6.071493 45 H 4.827773 5.469951 7.274708 6.601130 4.537644 46 H 5.805223 6.863096 8.440638 6.355048 4.010152 47 H 5.388703 6.970700 8.869195 7.527377 5.132240 48 H 6.710757 8.106399 9.919748 8.072675 5.681742 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479971 5.961047 4.502704 0.000000 45 H 4.552112 7.167962 6.064818 1.778415 0.000000 46 H 3.524994 6.483649 6.129852 4.755629 4.375159 47 H 4.897463 6.913619 6.022617 4.918726 4.847417 48 H 3.518089 5.187034 4.626084 4.443796 4.750883 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775862 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361359 0.0722608 0.0650450 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9196189701 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000050 -0.000024 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2365 53. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2669. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3129 1474. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000092 -0.000003644 -0.000001623 2 9 -0.000001000 -0.000001397 -0.000000250 3 9 0.000001513 0.000003401 0.000000997 4 8 0.000000525 0.000000699 0.000000770 5 7 -0.000002537 0.000000971 0.000001027 6 7 -0.000002291 0.000001815 0.000001514 7 7 -0.000002892 0.000002507 0.000002103 8 7 0.000000795 -0.000001316 -0.000000945 9 7 0.000001321 0.000001181 0.000000108 10 6 -0.000002786 0.000002501 0.000002112 11 6 -0.000003011 0.000001220 0.000001667 12 6 -0.000001597 -0.000000676 0.000000163 13 6 -0.000000219 0.000000591 -0.000000086 14 6 0.000000617 -0.000001391 -0.000000799 15 6 0.000002332 -0.000000924 -0.000001049 16 6 0.000000403 -0.000001231 -0.000000795 17 6 0.000000102 -0.000002675 -0.000001257 18 6 0.000000332 -0.000001894 -0.000001047 19 6 0.000000934 0.000000719 0.000000089 20 6 0.000000583 -0.000001205 -0.000000641 21 6 0.000000062 -0.000001700 -0.000000868 22 6 0.000000344 -0.000001243 -0.000000515 23 6 0.000000815 0.000000151 -0.000000225 24 6 0.000001496 0.000000705 -0.000000189 25 6 0.000001246 0.000000085 -0.000000389 26 6 0.000000136 0.000000418 0.000000097 27 6 0.000000585 0.000001883 0.000000592 28 6 0.000000515 0.000002230 0.000001151 29 6 0.000000356 0.000001479 0.000000469 30 6 -0.000000357 0.000000299 0.000000034 31 6 -0.000000337 -0.000000515 0.000000363 32 1 -0.000003202 0.000003334 0.000002478 33 1 -0.000002831 0.000001055 0.000001337 34 1 0.000000649 0.000000714 -0.000000016 35 1 0.000000121 -0.000002051 -0.000000935 36 1 -0.000000018 -0.000003820 -0.000001712 37 1 -0.000000487 -0.000002704 -0.000001077 38 1 -0.000000173 -0.000001642 -0.000000731 39 1 0.000001974 0.000001662 0.000000140 40 1 0.000001643 0.000000607 -0.000000257 41 1 0.000001023 0.000002460 0.000000667 42 1 0.000000326 0.000001899 0.000000725 43 1 -0.000000808 -0.000000353 0.000000028 44 1 -0.000002073 -0.000000984 0.000000139 45 1 -0.000001738 -0.000000667 0.000000162 46 1 0.000002546 -0.000000173 -0.000000945 47 1 0.000002635 -0.000001770 -0.000001629 48 1 0.000002336 -0.000000608 -0.000000949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003820 RMS 0.000001448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000479 RMS 0.000000115 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= 2.73D-11 DEPred=-5.23D-11 R=-5.22D-01 Trust test=-5.22D-01 RLast= 1.72D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04585 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-2.05008630D-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: 0.47331 0.52669 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002297 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27812 -0.00000 -0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 0.00000 -0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 0.00000 -0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 0.00000 0.00000 0.00000 0.00000 2.65472 R6 1.84069 -0.00000 -0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 0.00000 0.00000 0.00000 0.00000 2.54744 R8 2.54279 -0.00000 -0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 0.00000 -0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 -0.00000 0.00000 -0.00000 0.00000 2.56916 R12 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 -0.00000 0.00000 -0.00000 0.00000 2.45928 R14 2.61010 -0.00000 -0.00000 0.00000 -0.00000 2.61010 R15 2.18792 0.00000 0.00000 -0.00000 0.00000 2.18792 R16 2.04213 -0.00000 0.00000 -0.00000 0.00000 2.04213 R17 2.04379 0.00000 0.00000 0.00000 0.00000 2.04379 R18 2.92940 -0.00000 -0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 0.00000 0.00000 -0.00000 0.00000 2.06227 R20 2.06263 -0.00000 0.00000 -0.00000 0.00000 2.06263 R21 2.94808 -0.00000 0.00000 -0.00000 0.00000 2.94808 R22 2.87996 -0.00000 -0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 -0.00000 -0.00000 0.00000 -0.00000 2.89993 R24 2.84705 -0.00000 -0.00000 -0.00000 -0.00000 2.84705 R25 2.06562 -0.00000 -0.00000 -0.00000 -0.00000 2.06562 R26 2.06343 -0.00000 -0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R28 2.06416 -0.00000 -0.00000 -0.00000 -0.00000 2.06416 R29 2.58320 0.00000 0.00000 0.00000 0.00000 2.58320 R30 2.04057 -0.00000 -0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 0.00000 0.00000 -0.00000 0.00000 2.78605 R32 2.71805 0.00000 -0.00000 0.00000 0.00000 2.71805 R33 2.64731 -0.00000 -0.00000 -0.00000 -0.00000 2.64731 R34 2.64612 -0.00000 0.00000 -0.00000 0.00000 2.64612 R35 2.61895 0.00000 0.00000 -0.00000 0.00000 2.61895 R36 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R37 2.64540 -0.00000 -0.00000 0.00000 -0.00000 2.64540 R38 2.04852 -0.00000 -0.00000 0.00000 -0.00000 2.04852 R39 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R40 2.62105 0.00000 -0.00000 0.00000 0.00000 2.62105 R41 2.04872 0.00000 -0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63477 -0.00000 -0.00000 -0.00000 -0.00000 2.63477 R44 2.63587 -0.00000 -0.00000 -0.00000 -0.00000 2.63587 R45 2.62003 -0.00000 -0.00000 -0.00000 -0.00000 2.62003 R46 2.04525 -0.00000 -0.00000 -0.00000 -0.00000 2.04525 R47 2.61831 0.00000 0.00000 -0.00000 0.00000 2.61831 R48 2.62919 0.00000 -0.00000 0.00000 0.00000 2.62919 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61669 0.00000 0.00000 0.00000 0.00000 2.61669 R51 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 A1 1.56220 -0.00000 0.00000 0.00000 0.00000 1.56220 A2 1.87019 0.00000 0.00000 -0.00000 0.00000 1.87019 A3 1.91396 -0.00000 -0.00000 -0.00000 -0.00000 1.91396 A4 2.11010 -0.00000 -0.00000 -0.00000 -0.00000 2.11010 A5 2.25695 0.00000 0.00000 0.00000 0.00000 2.25696 A6 1.79034 0.00000 0.00000 0.00000 0.00000 1.79034 A7 1.78701 -0.00000 -0.00000 -0.00000 -0.00000 1.78701 A8 1.95474 -0.00000 -0.00000 0.00000 -0.00000 1.95474 A9 2.00678 -0.00000 -0.00000 0.00000 -0.00000 2.00678 A10 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A11 2.15231 0.00000 -0.00000 -0.00000 -0.00000 2.15231 A12 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.14307 0.00000 0.00000 0.00000 0.00000 2.14307 A14 2.21343 -0.00000 -0.00000 -0.00000 -0.00000 2.21343 A15 1.94488 0.00000 -0.00000 0.00000 -0.00000 1.94488 A16 1.90357 -0.00000 0.00000 0.00000 0.00000 1.90357 A17 1.85871 -0.00000 -0.00000 -0.00000 -0.00000 1.85871 A18 1.93203 -0.00000 0.00000 0.00000 0.00000 1.93203 A19 1.91832 -0.00000 0.00000 -0.00000 -0.00000 1.91832 A20 1.90455 0.00000 -0.00000 0.00000 -0.00000 1.90455 A21 1.91323 0.00000 -0.00000 -0.00000 -0.00000 1.91323 A22 1.93146 -0.00000 -0.00000 -0.00000 -0.00000 1.93146 A23 1.86668 0.00000 0.00000 0.00000 0.00000 1.86668 A24 1.92012 -0.00000 0.00000 0.00000 0.00000 1.92012 A25 1.90626 -0.00000 0.00000 0.00000 0.00000 1.90626 A26 1.92525 -0.00000 0.00000 -0.00000 0.00000 1.92525 A27 1.93770 0.00000 -0.00000 0.00000 -0.00000 1.93770 A28 1.92767 -0.00000 -0.00000 -0.00000 -0.00000 1.92767 A29 1.88702 -0.00000 0.00000 0.00000 0.00000 1.88702 A30 1.91087 0.00000 0.00000 -0.00000 0.00000 1.91087 A31 1.91011 -0.00000 0.00000 -0.00000 0.00000 1.91011 A32 1.88964 0.00000 0.00000 0.00000 0.00000 1.88964 A33 1.91705 0.00000 0.00000 0.00000 0.00000 1.91705 A34 1.92474 -0.00000 -0.00000 -0.00000 -0.00000 1.92474 A35 1.92856 -0.00000 -0.00000 -0.00000 -0.00000 1.92856 A36 1.90015 -0.00000 -0.00000 -0.00000 -0.00000 1.90015 A37 1.89871 -0.00000 -0.00000 0.00000 -0.00000 1.89871 A38 1.89408 0.00000 0.00000 -0.00000 0.00000 1.89408 A39 1.98777 0.00000 0.00000 -0.00000 0.00000 1.98777 A40 2.13580 0.00000 0.00000 -0.00000 0.00000 2.13580 A41 2.15944 -0.00000 -0.00000 0.00000 -0.00000 2.15944 A42 1.92602 -0.00000 -0.00000 0.00000 -0.00000 1.92602 A43 2.11003 0.00000 0.00000 -0.00000 0.00000 2.11003 A44 2.24687 -0.00000 -0.00000 0.00000 -0.00000 2.24687 A45 1.99397 0.00000 0.00000 -0.00000 0.00000 1.99397 A46 2.08477 -0.00000 -0.00000 0.00000 -0.00000 2.08477 A47 2.20435 0.00000 0.00000 0.00000 0.00000 2.20435 A48 2.11087 0.00000 0.00000 -0.00000 0.00000 2.11087 A49 2.09072 -0.00000 -0.00000 0.00000 -0.00000 2.09072 A50 2.08159 0.00000 0.00000 -0.00000 0.00000 2.08159 A51 2.10532 -0.00000 -0.00000 0.00000 -0.00000 2.10532 A52 2.09789 -0.00000 0.00000 0.00000 0.00000 2.09789 A53 2.07982 0.00000 0.00000 -0.00000 -0.00000 2.07982 A54 2.08665 -0.00000 -0.00000 -0.00000 -0.00000 2.08665 A55 2.10323 0.00000 -0.00000 0.00000 -0.00000 2.10323 A56 2.09327 0.00000 0.00000 -0.00000 0.00000 2.09327 A57 2.09026 0.00000 0.00000 0.00000 0.00000 2.09026 A58 2.09188 -0.00000 -0.00000 -0.00000 -0.00000 2.09188 A59 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A60 2.08712 -0.00000 -0.00000 -0.00000 -0.00000 2.08712 A61 2.09303 0.00000 0.00000 -0.00000 0.00000 2.09303 A62 2.10304 0.00000 -0.00000 0.00000 0.00000 2.10304 A63 2.10460 -0.00000 -0.00000 0.00000 0.00000 2.10460 A64 2.08331 -0.00000 -0.00000 0.00000 -0.00000 2.08331 A65 2.09525 0.00000 0.00000 -0.00000 0.00000 2.09525 A66 2.10619 0.00000 0.00000 0.00000 0.00000 2.10619 A67 2.12970 -0.00000 -0.00000 -0.00000 -0.00000 2.12969 A68 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 A69 2.08798 -0.00000 -0.00000 -0.00000 -0.00000 2.08798 A70 2.09456 0.00000 0.00000 0.00000 0.00000 2.09456 A71 2.10063 -0.00000 -0.00000 -0.00000 -0.00000 2.10063 A72 2.06855 -0.00000 -0.00000 -0.00000 -0.00000 2.06855 A73 2.07361 -0.00000 -0.00000 -0.00000 -0.00000 2.07361 A74 2.14102 0.00000 0.00000 0.00000 0.00000 2.14102 A75 2.06273 -0.00000 -0.00000 -0.00000 -0.00000 2.06273 A76 2.09680 0.00000 0.00000 0.00000 0.00000 2.09680 A77 2.12366 0.00000 -0.00000 -0.00000 -0.00000 2.12366 A78 2.07872 -0.00000 -0.00000 -0.00000 -0.00000 2.07872 A79 2.12408 0.00000 0.00000 -0.00000 -0.00000 2.12408 A80 2.08038 0.00000 0.00000 0.00000 0.00000 2.08038 A81 2.07886 -0.00000 -0.00000 -0.00000 -0.00000 2.07886 A82 2.05521 0.00000 0.00000 0.00000 0.00000 2.05521 A83 2.14905 0.00000 0.00000 -0.00000 0.00000 2.14905 A84 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A85 3.14239 -0.00000 -0.00000 -0.00000 -0.00000 3.14239 D1 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D2 3.12117 0.00000 0.00001 -0.00000 0.00001 3.12117 D3 0.00726 -0.00000 -0.00000 -0.00000 -0.00000 0.00725 D4 -3.11190 -0.00000 0.00000 -0.00000 -0.00000 -3.11190 D5 1.22207 -0.00000 0.00001 -0.00000 0.00001 1.22208 D6 -0.89885 0.00000 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0.00001 3.09418 D61 -1.09477 0.00000 0.00001 0.00000 0.00001 -1.09476 D62 0.99930 -0.00000 0.00000 0.00000 0.00001 0.99930 D63 2.35140 -0.00000 -0.00003 0.00000 -0.00003 2.35137 D64 -0.81218 -0.00000 -0.00003 0.00000 -0.00003 -0.81220 D65 -1.79290 -0.00000 -0.00004 0.00000 -0.00003 -1.79293 D66 1.32672 -0.00000 -0.00003 0.00000 -0.00003 1.32669 D67 0.28838 -0.00000 -0.00003 0.00000 -0.00003 0.28835 D68 -2.87519 -0.00000 -0.00003 0.00000 -0.00003 -2.87522 D69 -0.01256 0.00000 0.00000 0.00000 0.00000 -0.01256 D70 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D71 3.10435 -0.00000 -0.00000 0.00000 -0.00000 3.10435 D72 -0.02294 0.00000 -0.00000 -0.00000 -0.00000 -0.02294 D73 2.85946 -0.00000 0.00000 0.00000 0.00001 2.85947 D74 -0.28354 -0.00000 0.00000 0.00000 0.00001 -0.28354 D75 -0.29711 -0.00000 0.00000 0.00000 0.00001 -0.29710 D76 2.84307 -0.00000 0.00000 0.00000 0.00001 2.84308 D77 3.12846 -0.00000 -0.00000 0.00000 0.00000 3.12846 D78 -0.03199 -0.00000 0.00000 0.00000 0.00000 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-0.00006 D115 -0.00135 0.00000 0.00000 -0.00000 0.00000 -0.00135 D116 3.13938 0.00000 -0.00000 -0.00000 -0.00000 3.13938 D117 0.00006 0.00000 -0.00000 -0.00000 -0.00000 0.00006 D118 3.14050 -0.00000 -0.00000 -0.00000 -0.00000 3.14050 D119 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D120 -0.00021 -0.00000 -0.00000 -0.00000 -0.00000 -0.00021 D121 3.13044 -0.00000 -0.00000 -0.00000 -0.00000 3.13044 D122 0.00140 -0.00000 -0.00000 0.00000 -0.00000 0.00140 D123 -0.01003 -0.00000 -0.00000 -0.00000 -0.00000 -0.01003 D124 -3.13907 -0.00000 0.00000 0.00000 0.00000 -3.13907 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 0.000023 0.000004 NO Predicted change in Energy=-4.496693D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963071 7.943603 6.660922 2 9 0 -2.017618 10.800398 2.891146 3 9 0 2.343910 9.541018 -0.062686 4 8 0 1.107461 8.410655 4.434434 5 7 0 1.136167 11.165358 5.059633 6 7 0 2.178873 10.894556 5.869979 7 7 0 2.712436 12.542360 4.419276 8 7 0 -0.481844 7.355705 6.489844 9 7 0 3.710812 4.230084 12.044764 10 6 0 3.096953 11.744485 5.450726 11 6 0 1.473361 12.143678 4.199518 12 6 0 -0.086383 10.390966 5.135932 13 6 0 -0.045357 9.171862 4.179308 14 6 0 -1.329332 8.305121 4.363564 15 6 0 -1.300563 7.076331 3.444774 16 6 0 -1.461624 7.858338 5.796293 17 6 0 -2.194860 7.254225 8.033321 18 6 0 -0.875567 7.013291 7.768696 19 6 0 2.937373 4.703027 11.324613 20 6 0 0.107868 6.426485 8.697198 21 6 0 -0.142414 6.376765 10.074656 22 6 0 0.779872 5.809655 10.939792 23 6 0 1.975710 5.289872 10.430407 24 6 0 2.242098 5.342175 9.058078 25 6 0 1.310307 5.908361 8.200777 26 6 0 0.057525 9.665801 2.741240 27 6 0 1.171722 9.358320 1.961510 28 6 0 1.260258 9.850197 0.668259 29 6 0 0.278751 10.647985 0.102640 30 6 0 -0.837665 10.960993 0.871648 31 6 0 -0.925916 10.468065 2.162622 32 1 0 4.074907 11.795125 5.907720 33 1 0 0.791967 12.527171 3.452302 34 1 0 0.984168 7.984352 5.301522 35 1 0 -2.195672 8.924092 4.116278 36 1 0 -2.751517 7.048806 8.935516 37 1 0 -1.056118 6.799170 10.478814 38 1 0 0.585214 5.774236 12.005614 39 1 0 3.171180 4.938522 8.671779 40 1 0 1.505897 5.946656 7.135452 41 1 0 1.964076 8.743449 2.368299 42 1 0 0.391088 11.011760 -0.911539 43 1 0 -1.638638 11.581032 0.486667 44 1 0 -0.933299 11.037681 4.900458 45 1 0 -0.173292 10.049968 6.169146 46 1 0 -0.411242 6.478191 3.653640 47 1 0 -2.187178 6.460188 3.608845 48 1 0 -1.280143 7.382878 2.396566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823523 0.000000 3 F 8.713362 5.416095 0.000000 4 O 4.663112 4.225959 4.799022 0.000000 5 N 5.454135 3.844723 5.507746 2.824905 0.000000 6 N 5.981079 5.147121 6.087349 3.062431 1.348047 7 N 7.641003 5.267165 5.406648 4.432512 2.188793 8 N 2.555657 5.212979 7.462984 2.804197 4.379147 9 N 9.344340 12.640121 13.291531 9.064863 10.174423 10 C 7.255011 5.796688 5.984986 4.013148 2.081592 11 C 6.586431 3.962723 5.069327 3.758262 1.345588 12 C 4.073146 2.989375 5.801238 2.416402 1.449184 13 C 4.022448 2.863792 4.882559 1.404818 2.478910 14 C 2.842121 2.977946 5.883183 2.440107 3.839812 15 C 3.722862 3.832668 5.626646 2.925478 5.026486 16 C 1.734704 4.171897 7.186176 2.959714 4.269376 17 C 1.717227 6.248897 9.559036 5.019426 5.935951 18 C 2.539747 6.279885 8.836571 4.123388 5.350304 19 C 8.189420 11.526198 12.386644 8.035525 9.179109 20 C 3.984812 7.573575 9.562205 4.807002 6.061864 21 C 4.697304 8.642207 10.906879 6.124623 7.050947 22 C 6.072239 9.874926 11.722790 7.013715 7.961581 23 C 6.755950 10.156428 11.327525 6.815045 8.004460 24 C 6.293455 9.271916 10.041364 5.664014 7.149833 25 C 4.977461 7.949798 9.085667 4.526363 6.126429 26 C 5.239644 2.369810 3.620101 2.354711 2.964302 27 C 6.417353 3.621561 2.346225 2.649066 3.586784 28 C 7.575197 4.072908 1.343195 4.034811 4.585761 29 C 7.799626 3.615565 2.348954 4.945386 5.057135 30 C 6.865689 2.344451 3.607177 4.793869 4.634328 31 C 5.545954 1.353885 4.062410 3.678136 3.623682 32 H 8.058205 6.870812 6.612344 4.736132 3.122827 33 H 6.738297 3.345206 4.866289 4.243798 2.134601 34 H 4.174964 4.769774 5.748637 0.974052 3.193809 35 H 2.832927 2.247927 6.200979 3.357905 4.124845 36 H 2.453405 7.151746 10.636830 6.083263 6.861674 37 H 4.418427 8.631745 11.410572 6.619100 7.296385 38 H 6.772164 10.728959 12.764228 8.034066 8.809904 39 H 7.120610 9.731441 9.907484 5.854037 7.480800 40 H 4.917789 7.347660 8.089184 3.677709 5.628551 41 H 6.583550 4.512016 2.586519 2.261294 3.714075 42 H 8.832108 4.506323 2.587884 5.988185 6.019438 43 H 7.287416 2.556273 4.508229 5.759966 5.365104 44 H 4.097869 2.295514 6.132935 3.359040 2.079503 45 H 3.530082 3.835358 6.740257 2.708672 2.046900 46 H 4.207495 4.673683 5.548229 2.578859 5.132332 47 H 3.481049 4.402416 6.595636 3.916703 5.940374 48 H 4.618592 3.530994 4.882545 3.303011 5.218969 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470696 6.433667 0.000000 9 N 9.213577 11.324256 7.629220 0.000000 10 C 1.319479 1.359539 5.757513 10.016207 0.000000 11 C 2.201929 1.320056 5.656245 11.365696 2.088283 12 C 2.433889 3.602149 3.346981 10.005355 3.473434 13 C 3.282262 4.361566 2.971116 10.019750 4.255468 14 C 4.613238 5.856039 2.478043 10.050364 5.709917 15 C 5.706745 6.850641 3.165565 10.352527 6.719647 16 C 4.741020 6.423318 1.301393 8.886041 6.000182 17 C 6.087823 8.068906 2.308038 7.753327 7.405101 18 C 5.291403 7.393442 1.381205 6.860457 6.598341 19 C 8.286338 10.449374 6.488662 1.157800 9.171159 20 C 5.678546 7.904955 2.466499 5.386241 6.910524 21 C 6.593794 8.840139 3.731543 4.830830 7.790164 22 C 7.315492 9.569809 4.876907 3.508051 8.409573 23 C 7.228503 9.448547 5.082841 2.596128 8.229000 24 C 6.402883 8.578016 4.250881 3.509154 7.398199 25 C 5.572178 7.763740 2.869477 4.832730 6.694418 26 C 3.974791 4.258984 4.436158 11.377570 4.571692 27 C 4.318623 4.307263 5.220208 11.593870 4.644882 28 C 5.384462 4.840112 6.568734 12.923457 5.462029 29 C 6.077291 5.305169 7.225926 13.985093 6.143826 30 C 5.838427 5.262091 6.684972 13.814207 6.087942 31 C 4.854493 4.757393 5.348723 12.572525 5.350173 32 H 2.099379 2.151779 6.388372 9.748113 1.080648 33 H 3.230186 2.150226 6.131339 12.296004 3.149486 34 H 3.196835 4.953857 1.989095 8.185380 4.315637 35 H 5.108311 6.105178 3.321275 10.944458 6.143879 36 H 6.963911 8.968297 3.350659 7.705473 8.270295 37 H 6.962666 9.159926 4.068341 5.637023 8.184486 38 H 8.148831 10.386775 5.836383 3.486446 9.215165 39 H 6.656508 8.724253 4.893689 3.488569 7.530062 40 H 5.151314 7.234408 2.520584 5.648860 6.243764 41 H 4.115235 4.381583 4.989538 10.819220 4.448706 42 H 7.014193 6.012402 8.301158 14.995916 6.952482 43 H 6.635110 5.943181 7.431669 14.705191 6.862537 44 H 3.262832 3.973284 4.035705 10.906524 4.128596 45 H 2.517045 4.195413 2.730770 9.136750 3.752602 46 H 5.578991 6.864234 2.969692 9.615419 6.578055 47 H 6.621084 7.852123 3.465584 10.532065 7.696647 48 H 6.030031 6.830248 4.170486 11.310945 6.892785 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337454 1.550170 0.000000 14 C 4.755683 2.547985 1.560059 0.000000 15 C 5.826002 3.914212 2.550751 1.534577 0.000000 16 C 5.433964 2.956615 2.519087 1.506595 2.483368 17 C 7.215305 4.762319 4.811560 3.914158 4.678266 18 C 6.676628 4.354647 4.269940 3.670102 4.345215 19 C 10.405460 8.932835 8.939942 8.923904 9.256594 20 C 7.401350 5.332679 5.288847 4.937124 5.476671 21 C 8.389592 6.364586 6.525114 6.143607 6.766538 22 C 9.275346 7.444703 7.595365 7.343219 7.880860 23 C 9.276367 7.635762 7.630911 7.538011 7.919878 24 C 8.393867 6.804069 6.610700 6.600956 6.860534 25 C 7.410522 5.606940 5.353548 5.237972 5.549806 26 C 3.204846 2.506216 1.524008 2.531158 3.007444 27 C 3.585789 3.567372 2.536667 3.624137 3.676920 28 C 4.216072 4.697443 3.806866 4.769540 4.686274 29 C 4.522013 5.053059 4.347782 5.121565 5.140118 30 C 4.220700 4.367318 3.843092 4.414620 4.682505 31 C 3.565551 3.090522 2.553928 3.112108 3.645290 32 H 3.131690 4.459109 5.181263 6.615916 7.564971 33 H 1.081526 2.858230 3.533800 4.812070 5.838697 34 H 4.330556 2.639184 1.931182 2.516931 3.080910 35 H 4.882055 2.764148 2.165460 1.093078 2.160176 36 H 8.138611 5.719250 5.869599 4.950120 5.679285 37 H 8.625055 6.510590 6.806988 6.303873 7.043741 38 H 10.114036 8.304082 8.555264 8.274768 8.862256 39 H 8.648583 7.269325 6.960573 7.081618 7.203353 40 H 6.857394 5.126923 4.641889 4.613485 4.772157 41 H 3.893035 3.818178 2.738815 3.875532 3.820464 42 H 5.345602 6.097972 5.430693 6.173528 6.109562 43 H 4.877127 5.043948 4.688095 5.085036 5.399724 44 H 2.739810 1.091309 2.188556 2.812825 4.236294 45 H 3.312782 1.091497 2.178737 2.764244 4.187536 46 H 5.995620 4.196729 2.768766 2.164384 1.091919 47 H 6.786052 4.711301 3.502286 2.170087 1.092080 48 H 5.787714 4.240022 2.811286 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737538 6.609163 5.702665 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715906 3.024817 2.502025 3.721409 1.400894 22 C 5.973021 4.402657 3.774263 2.455102 2.421011 23 C 6.315639 5.195994 4.264347 1.438329 2.790114 24 C 5.539664 4.938893 3.764966 2.455423 2.420930 25 C 4.155424 3.758402 2.487088 3.722705 1.400266 26 C 3.861099 6.236590 5.760363 10.324580 6.780054 27 C 4.887742 7.254515 6.588928 10.604574 7.422731 28 C 6.137823 8.539381 7.938890 11.952571 8.804184 29 C 6.574855 8.973966 8.562235 12.974725 9.576883 30 C 5.853881 8.177509 7.947016 12.754511 9.093680 31 C 4.505688 6.812054 6.585291 11.493596 7.752661 32 H 6.794400 8.027946 7.129961 8.996364 7.234699 33 H 5.689549 7.596764 7.198249 11.304569 8.074360 34 H 2.498514 4.254648 3.238599 7.131602 3.837378 35 H 2.120639 4.258131 4.328279 9.804369 5.703434 36 H 3.489110 1.079825 2.209507 6.601056 2.936011 37 H 4.817912 2.735735 2.724552 4.588809 2.160536 38 H 6.862120 5.069348 4.649797 2.672808 3.405717 39 H 6.185194 5.879158 4.636420 2.673509 3.405666 40 H 3.775454 4.026352 2.685159 4.598349 2.150296 41 H 4.926457 7.183801 6.342026 9.873595 6.990621 42 H 7.640132 10.040752 9.640469 14.000254 10.650483 43 H 6.487057 8.716801 8.629859 13.627469 9.850505 44 H 3.345126 5.071578 4.942250 9.817318 6.063200 45 H 2.569447 3.921486 3.503306 8.052631 4.427157 46 H 2.756641 4.792195 4.175598 8.556183 5.070466 47 H 2.695586 4.495169 4.396659 9.427711 5.582088 48 H 3.437607 5.711941 5.400006 10.231280 6.522210 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428474 1.398923 0.000000 25 C 2.416862 2.791649 2.407601 1.387000 0.000000 26 C 8.039697 9.088888 9.052706 7.960436 6.744951 27 C 8.742984 9.662097 9.429788 8.224136 7.130910 28 C 10.124847 11.048127 10.798517 9.574723 8.501729 29 C 10.856418 11.878738 11.758054 10.592744 9.439702 30 C 10.305042 11.424545 11.465015 10.395850 9.157456 31 C 8.941638 10.082123 10.177887 9.157422 7.889924 32 H 8.031673 8.485566 8.196318 7.411106 6.896021 33 H 9.086041 10.059208 10.122929 9.227772 8.162434 34 H 5.161040 6.046580 5.877827 4.761849 3.580752 35 H 6.797574 8.069320 8.395011 7.546213 6.170061 36 H 2.925183 4.245389 5.260724 5.278618 4.282391 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145665 1.083807 41 H 8.332252 9.136737 8.770685 7.509933 6.517893 42 H 11.935840 12.948632 12.801983 11.617388 10.484462 43 H 11.011476 12.183012 12.309353 11.289488 10.019129 44 H 7.008707 8.169502 8.489993 7.733547 6.498907 45 H 5.361565 6.453513 6.740554 6.028545 4.845771 46 H 6.427442 7.413076 7.282460 6.126883 4.895395 47 H 6.781942 7.935324 8.076694 7.110737 5.798513 48 H 7.826862 8.927788 8.917615 7.806818 6.524837 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540755 5.471661 6.257551 7.030340 7.084572 33 H 3.038494 3.522540 3.890550 3.874915 3.430508 34 H 3.200153 3.616441 5.002471 5.883955 5.639437 35 H 2.741853 4.021309 4.968898 5.020345 4.064575 36 H 7.287554 8.328411 9.606751 10.007813 9.164825 37 H 8.326333 9.168260 10.531920 11.147208 10.472160 38 H 10.062373 10.680528 12.066679 12.865774 12.364960 39 H 8.198373 8.280107 9.582928 10.695526 10.638752 40 H 5.936238 6.206514 7.557946 8.548031 8.358894 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874755 3.381178 2.166664 1.083613 44 H 2.743357 3.986074 4.912567 4.963868 4.030674 45 H 3.457080 4.471202 5.688122 6.112648 5.416165 46 H 3.348593 3.696516 4.803835 5.520224 5.293093 47 H 4.008414 4.732346 5.658977 5.992656 5.437893 48 H 2.668313 3.178567 3.940602 4.284060 3.914596 31 32 33 34 35 31 C 0.000000 32 H 6.387102 0.000000 33 H 2.975619 4.164453 0.000000 34 H 4.435080 4.943898 4.908539 0.000000 35 H 2.795157 7.125465 4.727475 3.521263 0.000000 36 H 7.803605 8.848455 8.522582 5.294951 5.201031 37 H 9.090478 8.495992 9.251880 5.689620 6.804098 38 H 11.009088 9.252749 10.899726 7.070264 8.938487 39 H 9.472654 7.447802 9.512686 5.041700 8.089528 40 H 7.147440 6.504746 7.574858 2.790647 5.628690 41 H 3.371744 5.127946 4.106757 3.184374 4.515702 42 H 3.388299 7.790153 4.636839 6.936791 6.027323 43 H 2.134360 7.878975 3.949431 6.557289 4.532514 44 H 2.796472 5.164342 2.700422 3.627720 2.583753 45 H 4.097985 4.600121 3.801250 2.521756 3.093846 46 H 4.290352 7.312742 6.170770 2.632718 3.062786 47 H 4.443582 8.541667 6.760776 3.904570 2.515628 48 H 3.114255 7.776418 5.645526 3.731976 2.484138 36 37 38 39 40 36 H 0.000000 37 H 2.306179 0.000000 38 H 4.709968 2.464869 0.000000 39 H 6.292948 4.959580 4.301173 0.000000 40 H 4.751899 4.297531 4.959421 2.479880 0.000000 41 H 8.260567 8.870301 10.178178 7.461128 5.545965 42 H 11.070026 12.230309 13.939949 11.681315 9.573513 43 H 9.652079 11.092724 13.090093 11.586775 9.265022 44 H 5.958082 7.007005 8.971788 8.262528 6.071525 45 H 4.827734 5.469946 7.274721 6.601178 4.537686 46 H 5.805231 6.863082 8.440613 6.355002 4.010108 47 H 5.388727 6.970702 8.869184 7.527335 5.132200 48 H 6.710769 8.106395 9.919733 8.072637 5.681707 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479968 5.961038 4.502697 0.000000 45 H 4.552117 7.167962 6.064813 1.778415 0.000000 46 H 3.525000 6.483659 6.129861 4.755634 4.375155 47 H 4.897462 6.913619 6.022618 4.918731 4.847412 48 H 3.518083 5.187037 4.626092 4.443800 4.750879 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775862 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361362 0.0722607 0.0650451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9199851201 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000028 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 4.88D-15 for 2365 53. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 3453. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2355 100. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000084 -0.000003361 -0.000001528 2 9 -0.000001005 -0.000001448 -0.000000334 3 9 0.000001368 0.000003431 0.000001110 4 8 0.000000540 0.000000981 0.000000308 5 7 -0.000002229 0.000000954 0.000001088 6 7 -0.000002376 0.000001555 0.000001413 7 7 -0.000003334 0.000002551 0.000002152 8 7 0.000000712 -0.000001052 -0.000000667 9 7 0.000001222 0.000001218 0.000000161 10 6 -0.000002946 0.000002477 0.000002083 11 6 -0.000002809 0.000001303 0.000001483 12 6 -0.000001509 -0.000000308 0.000000363 13 6 -0.000000095 0.000000063 0.000000007 14 6 0.000000646 -0.000001206 -0.000000761 15 6 0.000002172 -0.000000900 -0.000001065 16 6 0.000000353 -0.000001769 -0.000000939 17 6 0.000000027 -0.000003072 -0.000001420 18 6 0.000000444 -0.000001749 -0.000000984 19 6 0.000001041 0.000000728 -0.000000058 20 6 0.000000582 -0.000001143 -0.000000631 21 6 0.000000050 -0.000001750 -0.000000814 22 6 0.000000285 -0.000001202 -0.000000608 23 6 0.000000921 0.000000078 -0.000000245 24 6 0.000001444 0.000000714 -0.000000078 25 6 0.000001307 0.000000079 -0.000000359 26 6 0.000000047 0.000000574 0.000000209 27 6 0.000000688 0.000001771 0.000000586 28 6 0.000000771 0.000002216 0.000000785 29 6 0.000000235 0.000001504 0.000000572 30 6 -0.000000348 0.000000228 0.000000248 31 6 -0.000000423 -0.000000201 0.000000057 32 1 -0.000003175 0.000003318 0.000002496 33 1 -0.000002836 0.000001000 0.000001349 34 1 0.000000584 0.000000640 0.000000115 35 1 0.000000186 -0.000001969 -0.000000940 36 1 -0.000000061 -0.000003850 -0.000001694 37 1 -0.000000496 -0.000002720 -0.000001080 38 1 -0.000000183 -0.000001659 -0.000000689 39 1 0.000001957 0.000001701 0.000000152 40 1 0.000001664 0.000000615 -0.000000269 41 1 0.000001083 0.000002382 0.000000739 42 1 0.000000355 0.000001882 0.000000732 43 1 -0.000000747 -0.000000386 0.000000064 44 1 -0.000002096 -0.000000996 0.000000173 45 1 -0.000001718 -0.000000658 0.000000254 46 1 0.000002632 -0.000000176 -0.000000901 47 1 0.000002662 -0.000001782 -0.000001638 48 1 0.000002324 -0.000000603 -0.000001000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003850 RMS 0.000001444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000068 RMS 0.000000019 Search for a local minimum. Step number 184 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 184 DE= -3.77D-11 DEPred=-4.50D-11 R= 8.39D-01 Trust test= 8.39D-01 RLast= 9.07D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04585 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-3.65548890D-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= 2.21330454D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000284 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 -0.00000 0.00000 0.00000 0.00000 3.27811 R2 3.24509 -0.00000 0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 0.00000 0.00000 0.00000 0.00000 2.65472 R6 1.84069 -0.00000 0.00000 0.00000 0.00000 1.84069 R7 2.54744 -0.00000 0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 -0.00000 0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 -0.00000 0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 -0.00000 0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R12 2.49454 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 0.00000 0.00000 0.00000 0.00000 2.45928 R14 2.61010 -0.00000 0.00000 0.00000 0.00000 2.61010 R15 2.18792 -0.00000 0.00000 -0.00000 -0.00000 2.18792 R16 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R17 2.04379 -0.00000 0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 -0.00000 0.00000 0.00000 0.00000 2.92940 R19 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.94808 0.00000 0.00000 0.00000 0.00000 2.94808 R22 2.87996 -0.00000 0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 -0.00000 0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 0.00000 0.00000 0.00000 0.00000 2.84705 R25 2.06562 -0.00000 0.00000 -0.00000 -0.00000 2.06562 R26 2.06343 0.00000 0.00000 0.00000 0.00000 2.06343 R27 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58320 0.00000 0.00000 0.00000 0.00000 2.58320 R30 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 0.00000 0.00000 0.00000 0.00000 2.78605 R32 2.71805 -0.00000 0.00000 -0.00000 -0.00000 2.71805 R33 2.64731 -0.00000 0.00000 0.00000 0.00000 2.64731 R34 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R35 2.61895 0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04983 0.00000 0.00000 -0.00000 -0.00000 2.04983 R37 2.64540 -0.00000 0.00000 -0.00000 -0.00000 2.64540 R38 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 R39 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R40 2.62105 -0.00000 0.00000 -0.00000 -0.00000 2.62105 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63477 0.00000 0.00000 0.00000 0.00000 2.63477 R44 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R45 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R46 2.04525 0.00000 0.00000 0.00000 0.00000 2.04525 R47 2.61831 0.00000 0.00000 0.00000 0.00000 2.61831 R48 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61669 -0.00000 0.00000 -0.00000 -0.00000 2.61669 R51 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 A1 1.56220 0.00000 0.00000 0.00000 0.00000 1.56220 A2 1.87019 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 0.000018 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.949792D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963072 7.943600 6.660921 2 9 0 -2.017618 10.800398 2.891146 3 9 0 2.343909 9.541017 -0.062686 4 8 0 1.107460 8.410654 4.434433 5 7 0 1.136169 11.165357 5.059633 6 7 0 2.178874 10.894554 5.869980 7 7 0 2.712440 12.542356 4.419276 8 7 0 -0.481844 7.355706 6.489845 9 7 0 3.710814 4.230087 12.044764 10 6 0 3.096955 11.744481 5.450727 11 6 0 1.473364 12.143676 4.199518 12 6 0 -0.086383 10.390967 5.135931 13 6 0 -0.045357 9.171862 4.179308 14 6 0 -1.329333 8.305122 4.363564 15 6 0 -1.300565 7.076332 3.444774 16 6 0 -1.461625 7.858338 5.796293 17 6 0 -2.194861 7.254223 8.033320 18 6 0 -0.875568 7.013291 7.768696 19 6 0 2.937375 4.703030 11.324613 20 6 0 0.107868 6.426486 8.697198 21 6 0 -0.142416 6.376762 10.074656 22 6 0 0.779871 5.809653 10.939791 23 6 0 1.975710 5.289874 10.430407 24 6 0 2.242101 5.342181 9.058079 25 6 0 1.310309 5.908366 8.200777 26 6 0 0.057525 9.665801 2.741240 27 6 0 1.171722 9.358320 1.961510 28 6 0 1.260257 9.850196 0.668259 29 6 0 0.278751 10.647985 0.102640 30 6 0 -0.837665 10.960993 0.871648 31 6 0 -0.925916 10.468066 2.162623 32 1 0 4.074908 11.795120 5.907722 33 1 0 0.791971 12.527169 3.452301 34 1 0 0.984167 7.984352 5.301522 35 1 0 -2.195673 8.924093 4.116278 36 1 0 -2.751518 7.048802 8.935515 37 1 0 -1.056122 6.799164 10.478813 38 1 0 0.585212 5.774231 12.005613 39 1 0 3.171184 4.938531 8.671780 40 1 0 1.505900 5.946663 7.135453 41 1 0 1.964075 8.743448 2.368299 42 1 0 0.391087 11.011759 -0.911539 43 1 0 -1.638638 11.581032 0.486667 44 1 0 -0.933298 11.037682 4.900457 45 1 0 -0.173293 10.049969 6.169146 46 1 0 -0.411244 6.478191 3.653639 47 1 0 -2.187180 6.460190 3.608844 48 1 0 -1.280145 7.382880 2.396565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823524 0.000000 3 F 8.713363 5.416095 0.000000 4 O 4.663113 4.225958 4.799022 0.000000 5 N 5.454138 3.844724 5.507746 2.824904 0.000000 6 N 5.981081 5.147122 6.087350 3.062430 1.348047 7 N 7.641005 5.267167 5.406648 4.432511 2.188793 8 N 2.555656 5.212978 7.462984 2.804197 4.379145 9 N 9.344340 12.640120 13.291529 9.064862 10.174420 10 C 7.255012 5.796689 5.984986 4.013147 2.081592 11 C 6.586434 3.962725 5.069326 3.758260 1.345587 12 C 4.073149 2.989375 5.801238 2.416402 1.449184 13 C 4.022449 2.863792 4.882559 1.404818 2.478910 14 C 2.842121 2.977945 5.883183 2.440107 3.839812 15 C 3.722860 3.832667 5.626645 2.925478 5.026486 16 C 1.734704 4.171897 7.186177 2.959715 4.269376 17 C 1.717227 6.248898 9.559036 5.019426 5.935953 18 C 2.539747 6.279885 8.836570 4.123388 5.350304 19 C 8.189420 11.526197 12.386643 8.035524 9.179106 20 C 3.984813 7.573575 9.562204 4.807002 6.061863 21 C 4.697304 8.642208 10.906880 6.124624 7.050948 22 C 6.072239 9.874926 11.722790 7.013715 7.961581 23 C 6.755950 10.156427 11.327524 6.815044 8.004457 24 C 6.293455 9.271915 10.041362 5.664012 7.149827 25 C 4.977461 7.949796 9.085665 4.526360 6.126423 26 C 5.239645 2.369810 3.620101 2.354711 2.964302 27 C 6.417354 3.621561 2.346225 2.649066 3.586783 28 C 7.575198 4.072908 1.343195 4.034810 4.585762 29 C 7.799626 3.615565 2.348954 4.945386 5.057136 30 C 6.865690 2.344451 3.607177 4.793869 4.634329 31 C 5.545956 1.353885 4.062410 3.678136 3.623683 32 H 8.058206 6.870814 6.612346 4.736131 3.122827 33 H 6.738301 3.345208 4.866287 4.243797 2.134601 34 H 4.174965 4.769774 5.748637 0.974052 3.193807 35 H 2.832927 2.247927 6.200979 3.357905 4.124845 36 H 2.453405 7.151747 10.636830 6.083263 6.861676 37 H 4.418427 8.631747 11.410573 6.619102 7.296389 38 H 6.772165 10.728961 12.764229 8.034067 8.809905 39 H 7.120611 9.731438 9.907480 5.854033 7.480792 40 H 4.917789 7.347657 8.089181 3.677705 5.628542 41 H 6.583551 4.512016 2.586519 2.261294 3.714074 42 H 8.832109 4.506323 2.587884 5.988185 6.019438 43 H 7.287417 2.556273 4.508229 5.759966 5.365105 44 H 4.097873 2.295514 6.132934 3.359040 2.079503 45 H 3.530085 3.835357 6.740258 2.708673 2.046900 46 H 4.207493 4.673682 5.548229 2.578859 5.132332 47 H 3.481047 4.402415 6.595635 3.916703 5.940373 48 H 4.618591 3.530993 4.882545 3.303011 5.218969 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470693 6.433665 0.000000 9 N 9.213572 11.324249 7.629220 0.000000 10 C 1.319479 1.359539 5.757510 10.016200 0.000000 11 C 2.201929 1.320056 5.656243 11.365691 2.088283 12 C 2.433889 3.602149 3.346981 10.005354 3.473434 13 C 3.282262 4.361566 2.971115 10.019748 4.255468 14 C 4.613238 5.856039 2.478043 10.050364 5.709917 15 C 5.706744 6.850641 3.165566 10.352529 6.719646 16 C 4.741020 6.423318 1.301393 8.886040 6.000182 17 C 6.087824 8.068907 2.308038 7.753327 7.405101 18 C 5.291402 7.393441 1.381205 6.860457 6.598339 19 C 8.286333 10.449369 6.488662 1.157800 9.171153 20 C 5.678544 7.904953 2.466499 5.386240 6.910521 21 C 6.593794 8.840140 3.731543 4.830830 7.790164 22 C 7.315491 9.569808 4.876907 3.508051 8.409571 23 C 7.228499 9.448542 5.082840 2.596128 8.228995 24 C 6.402876 8.578008 4.250880 3.509154 7.398190 25 C 5.572171 7.763733 2.869476 4.832730 6.694410 26 C 3.974791 4.258984 4.436158 11.377568 4.571692 27 C 4.318624 4.307263 5.220207 11.593868 4.644882 28 C 5.384463 4.840112 6.568733 12.923456 5.462030 29 C 6.077292 5.305171 7.225925 13.985092 6.143828 30 C 5.838428 5.262093 6.684971 13.814205 6.087944 31 C 4.854494 4.757394 5.348723 12.572524 5.350174 32 H 2.099379 2.151779 6.388369 9.748106 1.080648 33 H 3.230186 2.150226 6.131338 12.296000 3.149486 34 H 3.196833 4.953855 1.989095 8.185379 4.315635 35 H 5.108311 6.105178 3.321275 10.944458 6.143879 36 H 6.963913 8.968299 3.350659 7.705473 8.270296 37 H 6.962669 9.159929 4.068342 5.637023 8.184489 38 H 8.148832 10.386776 5.836383 3.486445 9.215166 39 H 6.656498 8.724242 4.893689 3.488569 7.530050 40 H 5.151304 7.234398 2.520583 5.648860 6.243753 41 H 4.115236 4.381582 4.989538 10.819218 4.448706 42 H 7.014194 6.012404 8.301158 14.995914 6.952484 43 H 6.635111 5.943184 7.431668 14.705190 6.862539 44 H 3.262832 3.973283 4.035705 10.906523 4.128596 45 H 2.517044 4.195413 2.730770 9.136749 3.752602 46 H 5.578991 6.864233 2.969694 9.615421 6.578055 47 H 6.621084 7.852122 3.465586 10.532067 7.696646 48 H 6.030031 6.830248 4.170487 11.310946 6.892785 11 12 13 14 15 11 C 0.000000 12 C 2.526196 0.000000 13 C 3.337454 1.550170 0.000000 14 C 4.755683 2.547985 1.560059 0.000000 15 C 5.826001 3.914212 2.550751 1.534577 0.000000 16 C 5.433964 2.956616 2.519087 1.506595 2.483368 17 C 7.215307 4.762321 4.811561 3.914158 4.678265 18 C 6.676628 4.354648 4.269940 3.670102 4.345215 19 C 10.405456 8.932834 8.939941 8.923904 9.256595 20 C 7.401349 5.332679 5.288847 4.937124 5.476672 21 C 8.389593 6.364588 6.525115 6.143607 6.766538 22 C 9.275346 7.444704 7.595366 7.343219 7.880861 23 C 9.276363 7.635761 7.630910 7.538011 7.919879 24 C 8.393861 6.804066 6.610698 6.600956 6.860535 25 C 7.410516 5.606936 5.353546 5.237972 5.549808 26 C 3.204846 2.506216 1.524008 2.531158 3.007444 27 C 3.585788 3.567372 2.536667 3.624137 3.676920 28 C 4.216071 4.697443 3.806866 4.769540 4.686274 29 C 4.522014 5.053059 4.347782 5.121564 5.140117 30 C 4.220701 4.367318 3.843092 4.414620 4.682504 31 C 3.565552 3.090522 2.553928 3.112108 3.645289 32 H 3.131690 4.459109 5.181263 6.615916 7.564971 33 H 1.081526 2.858230 3.533799 4.812070 5.838697 34 H 4.330554 2.639184 1.931182 2.516931 3.080911 35 H 4.882056 2.764148 2.165460 1.093078 2.160175 36 H 8.138614 5.719253 5.869600 4.950120 5.679284 37 H 8.625060 6.510594 6.806990 6.303874 7.043741 38 H 10.114038 8.304084 8.555265 8.274769 8.862256 39 H 8.648574 7.269321 6.960570 7.081618 7.203355 40 H 6.857385 5.126918 4.641885 4.613485 4.772159 41 H 3.893033 3.818178 2.738815 3.875532 3.820464 42 H 5.345603 6.097972 5.430693 6.173528 6.109561 43 H 4.877129 5.043948 4.688095 5.085036 5.399723 44 H 2.739810 1.091309 2.188556 2.812825 4.236295 45 H 3.312782 1.091497 2.178737 2.764244 4.187536 46 H 5.995619 4.196729 2.768766 2.164384 1.091919 47 H 6.786052 4.711301 3.502286 2.170087 1.092080 48 H 5.787714 4.240021 2.811286 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737538 6.609163 5.702665 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715906 3.024817 2.502025 3.721409 1.400894 22 C 5.973022 4.402657 3.774264 2.455102 2.421011 23 C 6.315639 5.195994 4.264347 1.438329 2.790114 24 C 5.539664 4.938893 3.764966 2.455422 2.420930 25 C 4.155424 3.758402 2.487088 3.722705 1.400266 26 C 3.861099 6.236590 5.760363 10.324579 6.780054 27 C 4.887742 7.254515 6.588928 10.604573 7.422731 28 C 6.137823 8.539382 7.938890 11.952570 8.804184 29 C 6.574855 8.973966 8.562235 12.974724 9.576883 30 C 5.853881 8.177510 7.947016 12.754509 9.093680 31 C 4.505688 6.812055 6.585291 11.493595 7.752661 32 H 6.794400 8.027946 7.129959 8.996357 7.234695 33 H 5.689549 7.596766 7.198250 11.304566 8.074359 34 H 2.498515 4.254648 3.238599 7.131601 3.837377 35 H 2.120639 4.258131 4.328279 9.804369 5.703434 36 H 3.489110 1.079825 2.209507 6.601056 2.936011 37 H 4.817913 2.735735 2.724553 4.588809 2.160536 38 H 6.862121 5.069348 4.649797 2.672808 3.405717 39 H 6.185193 5.879158 4.636420 2.673509 3.405666 40 H 3.775454 4.026352 2.685159 4.598349 2.150296 41 H 4.926457 7.183801 6.342026 9.873594 6.990620 42 H 7.640132 10.040753 9.640469 14.000253 10.650482 43 H 6.487057 8.716801 8.629859 13.627468 9.850504 44 H 3.345128 5.071581 4.942252 9.817317 6.063201 45 H 2.569448 3.921489 3.503307 8.052630 4.427158 46 H 2.756641 4.792194 4.175598 8.556185 5.070467 47 H 2.695586 4.495168 4.396660 9.427713 5.582089 48 H 3.437607 5.711940 5.400006 10.231281 6.522211 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428474 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039698 9.088889 9.052705 7.960434 6.744949 27 C 8.742985 9.662097 9.429787 8.224134 7.130908 28 C 10.124847 11.048128 10.798516 9.574721 8.501727 29 C 10.856419 11.878738 11.758053 10.592742 9.439700 30 C 10.305042 11.424545 11.465014 10.395848 9.157454 31 C 8.941639 10.082123 10.177886 9.157420 7.889922 32 H 8.031672 8.485564 8.196312 7.411096 6.896012 33 H 9.086042 10.059208 10.122926 9.227766 8.162429 34 H 5.161041 6.046580 5.877826 4.761847 3.580750 35 H 6.797575 8.069320 8.395011 7.546212 6.170060 36 H 2.925183 4.245388 5.260724 5.278618 4.282391 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875633 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145665 1.083807 41 H 8.332253 9.136737 8.770684 7.509931 6.517891 42 H 11.935841 12.948633 12.801982 11.617386 10.484460 43 H 11.011477 12.183013 12.309352 11.289486 10.019127 44 H 7.008709 8.169504 8.489993 7.733545 6.498905 45 H 5.361567 6.453515 6.740553 6.028542 4.845768 46 H 6.427442 7.413077 7.282461 6.126886 4.895397 47 H 6.781942 7.935324 8.076696 7.110740 5.798516 48 H 7.826862 8.927789 8.917616 7.806819 6.524838 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540756 5.471661 6.257552 7.030342 7.084574 33 H 3.038493 3.522538 3.890548 3.874914 3.430509 34 H 3.200153 3.616441 5.002471 5.883955 5.639437 35 H 2.741853 4.021309 4.968899 5.020346 4.064575 36 H 7.287555 8.328412 9.606752 10.007814 9.164826 37 H 8.326335 9.168262 10.531922 11.147210 10.472162 38 H 10.062374 10.680529 12.066680 12.865775 12.364961 39 H 8.198370 8.280104 9.582924 10.695522 10.638749 40 H 5.936235 6.206510 7.557943 8.548028 8.358890 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874755 3.381178 2.166664 1.083613 44 H 2.743356 3.986073 4.912566 4.963867 4.030673 45 H 3.457080 4.471202 5.688122 6.112648 5.416165 46 H 3.348593 3.696515 4.803834 5.520223 5.293092 47 H 4.008414 4.732346 5.658976 5.992655 5.437892 48 H 2.668313 3.178567 3.940601 4.284059 3.914595 31 32 33 34 35 31 C 0.000000 32 H 6.387103 0.000000 33 H 2.975619 4.164453 0.000000 34 H 4.435080 4.943896 4.908537 0.000000 35 H 2.795157 7.125465 4.727476 3.521264 0.000000 36 H 7.803606 8.848456 8.522585 5.294951 5.201031 37 H 9.090480 8.495994 9.251884 5.689622 6.804098 38 H 11.009090 9.252749 10.899728 7.070265 8.938487 39 H 9.472651 7.447788 9.512678 5.041697 8.089527 40 H 7.147437 6.504734 7.574850 2.790642 5.628689 41 H 3.371744 5.127946 4.106754 3.184374 4.515702 42 H 3.388299 7.790155 4.636839 6.936791 6.027323 43 H 2.134360 7.878977 3.949432 6.557289 4.532514 44 H 2.796472 5.164342 2.700422 3.627720 2.583754 45 H 4.097985 4.600121 3.801250 2.521757 3.093846 46 H 4.290351 7.312741 6.170769 2.632719 3.062786 47 H 4.443581 8.541667 6.760775 3.904571 2.515628 48 H 3.114254 7.776418 5.645525 3.731977 2.484138 36 37 38 39 40 36 H 0.000000 37 H 2.306178 0.000000 38 H 4.709968 2.464869 0.000000 39 H 6.292949 4.959580 4.301173 0.000000 40 H 4.751899 4.297531 4.959421 2.479880 0.000000 41 H 8.260567 8.870303 10.178179 7.461124 5.545961 42 H 11.070026 12.230311 13.939950 11.681312 9.573510 43 H 9.652080 11.092726 13.090094 11.586772 9.265019 44 H 5.958086 7.007010 8.971791 8.262524 6.071521 45 H 4.827737 5.469950 7.274724 6.601174 4.537681 46 H 5.805230 6.863082 8.440613 6.355005 4.010111 47 H 5.388726 6.970701 8.869184 7.527339 5.132204 48 H 6.710768 8.106395 9.919733 8.072639 5.681709 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479967 5.961037 4.502696 0.000000 45 H 4.552118 7.167962 6.064813 1.778415 0.000000 46 H 3.525000 6.483658 6.129860 4.755634 4.375156 47 H 4.897463 6.913618 6.022617 4.918732 4.847412 48 H 3.518083 5.187036 4.626090 4.443800 4.750879 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775862 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361361 0.0722607 0.0650451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9200417203 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 639. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1358 255. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 639. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3122 1512. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 A.U. after 2 cycles NFock= 2 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 0.000000050 -0.000003365 -0.000001534 2 9 -0.000001000 -0.000001436 -0.000000327 3 9 0.000001368 0.000003437 0.000001120 4 8 0.000000540 0.000000973 0.000000317 5 7 -0.000002244 0.000000842 0.000001096 6 7 -0.000002383 0.000001591 0.000001422 7 7 -0.000003231 0.000002534 0.000002109 8 7 0.000000663 -0.000001168 -0.000000660 9 7 0.000001196 0.000001200 0.000000133 10 6 -0.000002956 0.000002533 0.000002080 11 6 -0.000002848 0.000001359 0.000001563 12 6 -0.000001548 -0.000000310 0.000000362 13 6 -0.000000091 0.000000058 0.000000058 14 6 0.000000660 -0.000001256 -0.000000777 15 6 0.000002189 -0.000000917 -0.000001080 16 6 0.000000440 -0.000001672 -0.000000898 17 6 0.000000089 -0.000003003 -0.000001386 18 6 0.000000456 -0.000001763 -0.000001017 19 6 0.000001220 0.000000643 0.000000120 20 6 0.000000588 -0.000001152 -0.000000649 21 6 0.000000051 -0.000001705 -0.000000863 22 6 0.000000183 -0.000001117 -0.000000559 23 6 0.000000855 0.000000112 -0.000000294 24 6 0.000001427 0.000000695 -0.000000230 25 6 0.000001248 0.000000080 -0.000000366 26 6 0.000000016 0.000000556 0.000000202 27 6 0.000000722 0.000001767 0.000000575 28 6 0.000000753 0.000002239 0.000000756 29 6 0.000000229 0.000001506 0.000000595 30 6 -0.000000323 0.000000215 0.000000232 31 6 -0.000000457 -0.000000202 0.000000019 32 1 -0.000003189 0.000003323 0.000002487 33 1 -0.000002844 0.000001002 0.000001332 34 1 0.000000558 0.000000648 0.000000104 35 1 0.000000180 -0.000001948 -0.000000940 36 1 -0.000000063 -0.000003831 -0.000001693 37 1 -0.000000472 -0.000002697 -0.000001074 38 1 -0.000000163 -0.000001639 -0.000000663 39 1 0.000001968 0.000001653 0.000000150 40 1 0.000001656 0.000000583 -0.000000248 41 1 0.000001087 0.000002387 0.000000745 42 1 0.000000355 0.000001879 0.000000741 43 1 -0.000000747 -0.000000395 0.000000063 44 1 -0.000002087 -0.000001018 0.000000185 45 1 -0.000001708 -0.000000662 0.000000234 46 1 0.000002625 -0.000000167 -0.000000901 47 1 0.000002659 -0.000001786 -0.000001636 48 1 0.000002323 -0.000000607 -0.000001004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003831 RMS 0.000001441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000295 RMS 0.000000055 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 Trust test= 0.00D+00 RLast= 7.81D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04585 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-7.53156602D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21330454D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003524 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 -0.00000 0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 -0.00000 0.00000 0.00000 0.00000 3.24509 R3 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 0.00000 0.00000 0.00000 0.00000 2.65472 R6 1.84069 -0.00000 0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 -0.00000 0.00000 0.00000 0.00000 2.54744 R8 2.54279 -0.00000 0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 -0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 0.00000 0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R12 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 0.00000 0.00000 0.00000 0.00000 2.45928 R14 2.61010 -0.00000 0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 -0.00000 0.00000 -0.00000 -0.00000 2.18792 R16 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R17 2.04379 0.00000 0.00000 0.00000 0.00000 2.04379 R18 2.92940 0.00000 0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.94808 -0.00000 0.00000 0.00000 0.00000 2.94809 R22 2.87996 0.00000 0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 0.00000 0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 -0.00000 0.00000 -0.00000 -0.00000 2.84705 R25 2.06562 0.00000 0.00000 -0.00000 -0.00000 2.06562 R26 2.06343 -0.00000 0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58320 0.00000 0.00000 0.00000 0.00000 2.58320 R30 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 0.00000 0.00000 0.00000 0.00000 2.78605 R32 2.71805 0.00000 0.00000 0.00000 0.00000 2.71805 R33 2.64731 -0.00000 0.00000 -0.00000 -0.00000 2.64731 R34 2.64612 0.00000 0.00000 -0.00000 -0.00000 2.64612 R35 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04983 -0.00000 0.00000 0.00000 0.00000 2.04983 R37 2.64540 0.00000 0.00000 -0.00000 -0.00000 2.64540 R38 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R39 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R40 2.62105 0.00000 0.00000 -0.00000 -0.00000 2.62105 R41 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63477 0.00000 0.00000 0.00000 0.00000 2.63477 R44 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R45 2.62003 0.00000 0.00000 -0.00000 -0.00000 2.62003 R46 2.04525 0.00000 0.00000 0.00000 0.00000 2.04525 R47 2.61831 0.00000 0.00000 0.00000 0.00000 2.61831 R48 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61669 -0.00000 0.00000 0.00000 0.00000 2.61669 R51 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 A1 1.56220 -0.00000 0.00000 -0.00000 -0.00000 1.56220 A2 1.87019 -0.00000 0.00000 0.00000 0.00000 1.87019 A3 1.91396 0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11010 0.00000 0.00000 -0.00000 -0.00000 2.11010 A5 2.25696 -0.00000 0.00000 0.00000 0.00000 2.25696 A6 1.79034 0.00000 0.00000 0.00000 0.00000 1.79034 A7 1.78701 -0.00000 0.00000 -0.00000 -0.00000 1.78701 A8 1.95474 -0.00000 0.00000 -0.00000 -0.00000 1.95473 A9 2.00678 0.00000 0.00000 0.00000 0.00000 2.00678 A10 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A11 2.15231 -0.00000 0.00000 -0.00000 -0.00000 2.15231 A12 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.14307 -0.00000 0.00000 0.00000 0.00000 2.14307 A14 2.21343 -0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94488 0.00000 0.00000 0.00000 0.00000 1.94488 A16 1.90357 -0.00000 0.00000 -0.00000 -0.00000 1.90357 A17 1.85871 -0.00000 0.00000 -0.00000 -0.00000 1.85871 A18 1.93203 -0.00000 0.00000 -0.00000 -0.00000 1.93203 A19 1.91832 -0.00000 0.00000 0.00000 0.00000 1.91832 A20 1.90455 0.00000 0.00000 -0.00000 -0.00000 1.90455 A21 1.91323 0.00000 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0.00000 0.02546 D103 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D104 3.13583 -0.00000 0.00000 0.00000 0.00000 3.13583 D105 -0.02050 -0.00000 0.00000 0.00000 0.00000 -0.02050 D106 3.10838 -0.00000 0.00000 0.00000 0.00000 3.10838 D107 -3.13041 0.00000 0.00000 0.00000 0.00000 -3.13041 D108 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D109 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14065 D110 0.00121 -0.00000 0.00000 -0.00000 -0.00000 0.00121 D111 0.00507 0.00000 0.00000 -0.00000 -0.00000 0.00507 D112 -3.13437 0.00000 0.00000 -0.00000 -0.00000 -3.13437 D113 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D114 -0.00006 0.00000 0.00000 -0.00000 -0.00000 -0.00006 D115 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D116 3.13938 0.00000 0.00000 0.00000 0.00000 3.13938 D117 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 3.14050 0.00000 0.00000 -0.00000 -0.00000 3.14050 D119 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D120 -0.00021 0.00000 0.00000 -0.00000 -0.00000 -0.00021 D121 3.13044 -0.00000 0.00000 -0.00000 -0.00000 3.13044 D122 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D123 -0.01003 -0.00000 0.00000 -0.00000 -0.00000 -0.01003 D124 -3.13907 -0.00000 0.00000 0.00000 0.00000 -3.13907 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 0.000035 0.000004 NO Predicted change in Energy=-2.538264D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963053 7.943647 6.660935 2 9 0 -2.017626 10.800379 2.891135 3 9 0 2.343923 9.541033 -0.062679 4 8 0 1.107469 8.410671 4.434442 5 7 0 1.136148 11.165376 5.059632 6 7 0 2.178853 10.894582 5.869982 7 7 0 2.712409 12.542387 4.419277 8 7 0 -0.481840 7.355695 6.489842 9 7 0 3.710796 4.230028 12.044749 10 6 0 3.096929 11.744517 5.450729 11 6 0 1.473337 12.143695 4.199516 12 6 0 -0.086397 10.390974 5.135927 13 6 0 -0.045355 9.171867 4.179308 14 6 0 -1.329323 8.305113 4.363562 15 6 0 -1.300532 7.076316 3.444783 16 6 0 -1.461616 7.858342 5.796294 17 6 0 -2.194845 7.254269 8.033335 18 6 0 -0.875559 7.013303 7.768700 19 6 0 2.937360 4.702983 11.324603 20 6 0 0.107870 6.426483 8.697199 21 6 0 -0.142393 6.376797 10.074662 22 6 0 0.779889 5.809674 10.939794 23 6 0 1.975701 5.289843 10.430401 24 6 0 2.242071 5.342112 9.058066 25 6 0 1.310285 5.908311 8.200769 26 6 0 0.057528 9.665802 2.741239 27 6 0 1.171731 9.358330 1.961514 28 6 0 1.260266 9.850203 0.668262 29 6 0 0.278753 10.647980 0.102637 30 6 0 -0.837669 10.960979 0.871640 31 6 0 -0.925919 10.468055 2.162616 32 1 0 4.074880 11.795164 5.907727 33 1 0 0.791943 12.527182 3.452297 34 1 0 0.984175 7.984363 5.301527 35 1 0 -2.195668 8.924071 4.116265 36 1 0 -2.751498 7.048869 8.935537 37 1 0 -1.056077 6.799240 10.478825 38 1 0 0.585246 5.774280 12.005620 39 1 0 3.171134 4.938421 8.671761 40 1 0 1.505859 5.946581 7.135440 41 1 0 1.964089 8.743467 2.368308 42 1 0 0.391089 11.011752 -0.911543 43 1 0 -1.638646 11.581009 0.486655 44 1 0 -0.933317 11.037680 4.900446 45 1 0 -0.173308 10.049978 6.169143 46 1 0 -0.411209 6.478183 3.653663 47 1 0 -2.187145 6.460168 3.608847 48 1 0 -1.280102 7.382855 2.396572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823499 0.000000 3 F 8.713359 5.416095 0.000000 4 O 4.663104 4.225958 4.799024 0.000000 5 N 5.454095 3.844723 5.507747 2.824904 0.000000 6 N 5.981039 5.147120 6.087348 3.062426 1.348047 7 N 7.640963 5.267167 5.406647 4.432509 2.188793 8 N 2.555657 5.212982 7.462987 2.804202 4.379161 9 N 9.344340 12.640134 13.291536 9.064870 10.174464 10 C 7.254970 5.796688 5.984983 4.013143 2.081592 11 C 6.586391 3.962725 5.069327 3.758260 1.345587 12 C 4.073108 2.989374 5.801238 2.416401 1.449184 13 C 4.022432 2.863791 4.882560 1.404818 2.478910 14 C 2.842122 2.977945 5.883183 2.440107 3.839813 15 C 3.722886 3.832675 5.626648 2.925474 5.026486 16 C 1.734703 4.171892 7.186177 2.959714 4.269370 17 C 1.717227 6.248881 9.559034 5.019419 5.935922 18 C 2.539747 6.279881 8.836571 4.123387 5.350301 19 C 8.189419 11.526210 12.386650 8.035532 9.179147 20 C 3.984812 7.573577 9.562207 4.807005 6.061876 21 C 4.697305 8.642201 10.906871 6.124612 7.050934 22 C 6.072239 9.874924 11.722783 7.013708 7.961580 23 C 6.755949 10.156436 11.327530 6.815051 8.004492 24 C 6.293453 9.271933 10.041380 5.664034 7.149891 25 C 4.977459 7.949813 9.085683 4.526384 6.126482 26 C 5.239632 2.369810 3.620101 2.354711 2.964302 27 C 6.417346 3.621561 2.346225 2.649068 3.586784 28 C 7.575190 4.072907 1.343195 4.034812 4.585762 29 C 7.799615 3.615564 2.348955 4.945387 5.057136 30 C 6.865674 2.344451 3.607177 4.793870 4.634329 31 C 5.545937 1.353885 4.062410 3.678136 3.623683 32 H 8.058165 6.870812 6.612342 4.736126 3.122827 33 H 6.738260 3.345210 4.866290 4.243798 2.134601 34 H 4.174957 4.769774 5.748638 0.974052 3.193814 35 H 2.832924 2.247926 6.200976 3.357906 4.124849 36 H 2.453406 7.151727 10.636827 6.083255 6.861636 37 H 4.418429 8.631728 11.410554 6.619079 7.296344 38 H 6.772166 10.728953 12.764216 8.034053 8.809889 39 H 7.120608 9.731466 9.907510 5.854068 7.480883 40 H 4.917785 7.347682 8.089212 3.677750 5.628631 41 H 6.583547 4.512016 2.586519 2.261296 3.714075 42 H 8.832098 4.506323 2.587884 5.988186 6.019439 43 H 7.287399 2.556273 4.508229 5.759966 5.365105 44 H 4.097827 2.295511 6.132933 3.359039 2.079503 45 H 3.530038 3.835355 6.740258 2.708673 2.046900 46 H 4.207514 4.673692 5.548243 2.578858 5.132332 47 H 3.481090 4.402418 6.595636 3.916702 5.940373 48 H 4.618615 3.531006 4.882541 3.303001 5.218967 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470709 6.433680 0.000000 9 N 9.213625 11.324307 7.629219 0.000000 10 C 1.319479 1.359539 5.757526 10.016260 0.000000 11 C 2.201929 1.320056 5.656258 11.365739 2.088283 12 C 2.433889 3.602149 3.346995 10.005386 3.473434 13 C 3.282260 4.361565 2.971122 10.019761 4.255465 14 C 4.613237 5.856039 2.478041 10.050360 5.709916 15 C 5.706739 6.850640 3.165548 10.352497 6.719642 16 C 4.741013 6.423312 1.301393 8.886040 6.000175 17 C 6.087792 8.068875 2.308039 7.753326 7.405069 18 C 5.291398 7.393438 1.381204 6.860457 6.598336 19 C 8.286382 10.449421 6.488661 1.157800 9.171208 20 C 5.678559 7.904968 2.466499 5.386240 6.910537 21 C 6.593777 8.840123 3.731541 4.830831 7.790145 22 C 7.315490 9.569807 4.876906 3.508051 8.409570 23 C 7.228540 9.448584 5.082840 2.596128 8.229040 24 C 6.402953 8.578086 4.250881 3.509153 7.398274 25 C 5.572242 7.763800 2.869477 4.832730 6.694483 26 C 3.974790 4.258984 4.436162 11.377579 4.571690 27 C 4.318621 4.307262 5.220211 11.593877 4.644879 28 C 5.384461 4.840112 6.568736 12.923464 5.462028 29 C 6.077291 5.305171 7.225928 13.985102 6.143826 30 C 5.838427 5.262094 6.684974 13.814217 6.087943 31 C 4.854493 4.757394 5.348726 12.572536 5.350173 32 H 2.099379 2.151779 6.388384 9.748174 1.080648 33 H 3.230186 2.150226 6.131352 12.296044 3.149486 34 H 3.196838 4.953861 1.989100 8.185386 4.315639 35 H 5.108314 6.105181 3.321277 10.944461 6.143882 36 H 6.963871 8.968257 3.350659 7.705472 8.270253 37 H 6.962617 9.159877 4.068339 5.637025 8.184434 38 H 8.148812 10.386755 5.836381 3.486447 9.215143 39 H 6.656609 8.724354 4.893690 3.488568 7.530172 40 H 5.151410 7.234498 2.520585 5.648860 6.243862 41 H 4.115233 4.381581 4.989541 10.819225 4.448702 42 H 7.014193 6.012404 8.301160 14.995924 6.952483 43 H 6.635111 5.943185 7.431671 14.705203 6.862539 44 H 3.262833 3.973284 4.035719 10.906556 4.128597 45 H 2.517046 4.195414 2.730788 9.136785 3.752603 46 H 5.578985 6.864235 2.969667 9.615376 6.578050 47 H 6.621080 7.852122 3.465568 10.532031 7.696643 48 H 6.030023 6.830245 4.170470 11.310911 6.892777 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337454 1.550169 0.000000 14 C 4.755684 2.547985 1.560060 0.000000 15 C 5.826003 3.914211 2.550751 1.534577 0.000000 16 C 5.433959 2.956609 2.519085 1.506594 2.483368 17 C 7.215276 4.762293 4.811549 3.914158 4.678276 18 C 6.676624 4.354644 4.269938 3.670100 4.345208 19 C 10.405500 8.932863 8.939952 8.923901 9.256565 20 C 7.401362 5.332689 5.288851 4.937122 5.476655 21 C 8.389579 6.364577 6.525107 6.143603 6.766528 22 C 9.275346 7.444704 7.595362 7.343215 7.880845 23 C 9.276399 7.635786 7.630920 7.538008 7.919851 24 C 8.393926 6.804112 6.610720 6.600954 6.860499 25 C 7.410575 5.606981 5.353568 5.237970 5.549775 26 C 3.204846 2.506216 1.524008 2.531158 3.007447 27 C 3.585789 3.567372 2.536667 3.624138 3.676923 28 C 4.216071 4.697442 3.806866 4.769540 4.686278 29 C 4.522015 5.053059 4.347782 5.121564 5.140123 30 C 4.220702 4.367317 3.843091 4.414620 4.682511 31 C 3.565552 3.090521 2.553927 3.112108 3.645295 32 H 3.131690 4.459109 5.181260 6.615914 7.564964 33 H 1.081526 2.858230 3.533801 4.812072 5.838702 34 H 4.330560 2.639189 1.931184 2.516929 3.080898 35 H 4.882060 2.764152 2.165461 1.093078 2.160175 36 H 8.138574 5.719219 5.869586 4.950120 5.679299 37 H 8.625014 6.510560 6.806969 6.303868 7.043741 38 H 10.114020 8.304073 8.555256 8.274764 8.862245 39 H 8.648668 7.269385 6.960603 7.081617 7.203311 40 H 6.857473 5.126983 4.641923 4.613484 4.772115 41 H 3.893034 3.818179 2.738816 3.875533 3.820464 42 H 5.345604 6.097971 5.430693 6.173528 6.109568 43 H 4.877130 5.043946 4.688095 5.085035 5.399731 44 H 2.739810 1.091309 2.188556 2.812826 4.236297 45 H 3.312782 1.091497 2.178737 2.764245 4.187534 46 H 5.995623 4.196729 2.768769 2.164384 1.091919 47 H 6.786052 4.711300 3.502285 2.170086 1.092080 48 H 5.787714 4.240021 2.811283 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737537 6.609163 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715904 3.024819 2.502026 3.721409 1.400894 22 C 5.973020 4.402658 3.774264 2.455102 2.421011 23 C 6.315638 5.195994 4.264347 1.438329 2.790114 24 C 5.539664 4.938891 3.764966 2.455423 2.420930 25 C 4.155424 3.758400 2.487088 3.722705 1.400266 26 C 3.861097 6.236581 5.760361 10.324589 6.780057 27 C 4.887742 7.254510 6.588927 10.604581 7.422734 28 C 6.137822 8.539377 7.938890 11.952578 8.804186 29 C 6.574854 8.973958 8.562233 12.974733 9.576885 30 C 5.853878 8.177499 7.947013 12.754520 9.093682 31 C 4.505684 6.812043 6.585288 11.493606 7.752663 32 H 6.794394 8.027913 7.129956 8.996418 7.234712 33 H 5.689545 7.596737 7.198247 11.304606 8.074371 34 H 2.498514 4.254642 3.238598 7.131608 3.837380 35 H 2.120639 4.258130 4.328279 9.804372 5.703436 36 H 3.489110 1.079825 2.209506 6.601054 2.936010 37 H 4.817910 2.735739 2.724553 4.588810 2.160535 38 H 6.862119 5.069351 4.649797 2.672808 3.405717 39 H 6.185194 5.879155 4.636419 2.673509 3.405666 40 H 3.775454 4.026347 2.685157 4.598349 2.150295 41 H 4.926458 7.183799 6.342027 9.873601 6.990624 42 H 7.640130 10.040745 9.640467 14.000262 10.650484 43 H 6.487053 8.716789 8.629856 13.627479 9.850506 44 H 3.345121 5.071552 4.942249 9.817348 6.063211 45 H 2.569441 3.921455 3.503303 8.052663 4.427171 46 H 2.756639 4.792200 4.175584 8.556142 5.070440 47 H 2.695590 4.495191 4.396657 9.427679 5.582074 48 H 3.437608 5.711951 5.399999 10.231248 6.522194 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428475 1.398923 0.000000 25 C 2.416863 2.791650 2.407601 1.387000 0.000000 26 C 8.039689 9.088885 9.052713 7.960454 6.744968 27 C 8.742976 9.662091 9.429793 8.224153 7.130927 28 C 10.124838 11.048122 10.798522 9.574740 8.501745 29 C 10.856410 11.878734 11.758060 10.592761 9.439717 30 C 10.305034 11.424541 11.465022 10.395866 9.157471 31 C 8.941631 10.082120 10.177895 9.157439 7.889940 32 H 8.031653 8.485562 8.196361 7.411189 6.896091 33 H 9.086029 10.059208 10.122959 9.227825 8.162482 34 H 5.161031 6.046574 5.877832 4.761868 3.580774 35 H 6.797576 8.069322 8.395013 7.546215 6.170063 36 H 2.925186 4.245390 5.260722 5.278614 4.282386 37 H 1.084723 2.136002 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875115 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332243 9.136730 8.770690 7.509951 6.517911 42 H 11.935833 12.948628 12.801989 11.617404 10.484477 43 H 11.011469 12.183010 12.309360 11.289504 10.019143 44 H 7.008701 8.169507 8.490018 7.733589 6.498946 45 H 5.361557 6.453516 6.740582 6.028594 4.845818 46 H 6.427423 7.413050 7.282422 6.126837 4.895351 47 H 6.781940 7.935314 8.076666 7.110696 5.798474 48 H 7.826851 8.927771 8.917587 7.806782 6.524805 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540753 5.471657 6.257549 7.030340 7.084573 33 H 3.038496 3.522541 3.890551 3.874917 3.430512 34 H 3.200154 3.616442 5.002472 5.883956 5.639437 35 H 2.741852 4.021307 4.968895 5.020342 4.064572 36 H 7.287543 8.328406 9.606745 10.007805 9.164812 37 H 8.326315 9.168242 10.531902 11.147190 10.472143 38 H 10.062364 10.680517 12.066668 12.865764 12.364951 39 H 8.198400 8.280135 9.582954 10.695552 10.638778 40 H 5.936267 6.206544 7.557974 8.548056 8.358917 41 H 2.150525 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166664 1.083613 44 H 2.743355 3.986072 4.912565 4.963865 4.030671 45 H 3.457080 4.471203 5.688122 6.112648 5.416164 46 H 3.348603 3.696527 4.803849 5.520239 5.293106 47 H 4.008415 4.732346 5.658977 5.992657 5.437894 48 H 2.668314 3.178563 3.940600 4.284064 3.914605 31 32 33 34 35 31 C 0.000000 32 H 6.387102 0.000000 33 H 2.975622 4.164453 0.000000 34 H 4.435081 4.943900 4.908544 0.000000 35 H 2.795155 7.125467 4.727481 3.521264 0.000000 36 H 7.803591 8.848412 8.522547 5.294944 5.201030 37 H 9.090461 8.495936 9.251843 5.689601 6.804098 38 H 11.009081 9.252724 10.899713 7.070252 8.938489 39 H 9.472680 7.447924 9.512762 5.041729 8.089531 40 H 7.147465 6.504851 7.574928 2.790690 5.628692 41 H 3.371744 5.127941 4.106757 3.184375 4.515700 42 H 3.388299 7.790153 4.636842 6.936791 6.027319 43 H 2.134360 7.878976 3.949435 6.557289 4.532511 44 H 2.796470 5.164343 2.700421 3.627724 2.583759 45 H 4.097984 4.600122 3.801250 2.521764 3.093851 46 H 4.290364 7.312735 6.170778 2.632704 3.062786 47 H 4.443583 8.541662 6.760779 3.904562 2.515625 48 H 3.114264 7.776408 5.645531 3.731960 2.484140 36 37 38 39 40 36 H 0.000000 37 H 2.306188 0.000000 38 H 4.709972 2.464870 0.000000 39 H 6.292943 4.959581 4.301173 0.000000 40 H 4.751892 4.297530 4.959422 2.479881 0.000000 41 H 8.260564 8.870283 10.178166 7.461157 5.545998 42 H 11.070017 12.230292 13.939939 11.681341 9.573537 43 H 9.652064 11.092707 13.090085 11.586799 9.265044 44 H 5.958049 7.006979 8.971783 8.262584 6.071579 45 H 4.827697 5.469912 7.274713 6.601243 4.537753 46 H 5.805241 6.863073 8.440591 6.354948 4.010053 47 H 5.388756 6.970716 8.869181 7.527281 5.132144 48 H 6.710784 8.106393 9.919719 8.072593 5.681667 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479967 5.961035 4.502694 0.000000 45 H 4.552119 7.167961 6.064812 1.778415 0.000000 46 H 3.525009 6.483675 6.129875 4.755636 4.375152 47 H 4.897462 6.913620 6.022620 4.918733 4.847411 48 H 3.518073 5.187042 4.626103 4.443804 4.750877 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361367 0.0722605 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9200314256 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000018 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 949. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2032 89. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 949. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3228 384. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000044 -0.000003322 -0.000001464 2 9 -0.000001189 -0.000001376 -0.000000287 3 9 0.000001236 0.000003479 0.000001198 4 8 0.000000401 0.000001152 0.000000112 5 7 -0.000002268 0.000000509 0.000001153 6 7 -0.000002393 0.000001572 0.000001398 7 7 -0.000003180 0.000002223 0.000002064 8 7 0.000000513 -0.000000895 -0.000000674 9 7 0.000001233 0.000001184 0.000000225 10 6 -0.000003031 0.000002780 0.000002131 11 6 -0.000002806 0.000001698 0.000001561 12 6 -0.000001567 -0.000000076 0.000000432 13 6 0.000000088 -0.000000226 0.000000031 14 6 0.000000725 -0.000001093 -0.000000708 15 6 0.000002058 -0.000000953 -0.000001150 16 6 0.000000581 -0.000002009 -0.000001057 17 6 0.000000146 -0.000003186 -0.000001394 18 6 0.000000368 -0.000001781 -0.000000794 19 6 0.000000913 0.000000857 -0.000000283 20 6 0.000000591 -0.000001094 -0.000000796 21 6 0.000000122 -0.000001865 -0.000000693 22 6 0.000000251 -0.000001177 -0.000000667 23 6 0.000001016 -0.000000007 -0.000000128 24 6 0.000001403 0.000000723 0.000000031 25 6 0.000001284 0.000000168 -0.000000341 26 6 0.000000280 0.000000426 0.000000203 27 6 0.000000550 0.000001816 0.000000643 28 6 0.000000878 0.000002178 0.000000673 29 6 0.000000351 0.000001437 0.000000590 30 6 -0.000000382 0.000000295 0.000000142 31 6 -0.000000276 -0.000000273 0.000000038 32 1 -0.000003237 0.000003281 0.000002476 33 1 -0.000002885 0.000000982 0.000001289 34 1 0.000000513 0.000000656 0.000000097 35 1 0.000000233 -0.000001887 -0.000000933 36 1 -0.000000114 -0.000003811 -0.000001714 37 1 -0.000000503 -0.000002730 -0.000001063 38 1 -0.000000188 -0.000001653 -0.000000726 39 1 0.000001969 0.000001697 0.000000131 40 1 0.000001704 0.000000585 -0.000000261 41 1 0.000001050 0.000002409 0.000000741 42 1 0.000000349 0.000001885 0.000000736 43 1 -0.000000785 -0.000000367 0.000000058 44 1 -0.000002041 -0.000001006 0.000000262 45 1 -0.000001666 -0.000000661 0.000000204 46 1 0.000002665 -0.000000149 -0.000000866 47 1 0.000002687 -0.000001791 -0.000001639 48 1 0.000002307 -0.000000606 -0.000000983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003811 RMS 0.000001447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000282 RMS 0.000000059 Search for a local minimum. Step number 186 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 186 DE= -3.68D-11 DEPred=-2.54D-11 R= 1.45D+00 Trust test= 1.45D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04585 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-4.50381563D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21330457D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002004 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 0.00000 0.00000 3.27811 R2 3.24509 0.00000 0.00000 0.00000 0.00000 3.24509 R3 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R4 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 -0.00000 0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 -0.00000 0.00000 0.00000 0.00000 1.84069 R7 2.54744 -0.00000 0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 0.00000 0.00000 0.00000 0.00000 2.54279 R9 2.73856 -0.00000 0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R11 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 -0.00000 0.00000 -0.00000 -0.00000 2.45928 R14 2.61010 0.00000 0.00000 0.00000 0.00000 2.61010 R15 2.18792 0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 R17 2.04379 0.00000 0.00000 0.00000 0.00000 2.04379 R18 2.92940 0.00000 0.00000 0.00000 0.00000 2.92940 R19 2.06227 -0.00000 0.00000 -0.00000 -0.00000 2.06227 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.94809 -0.00000 0.00000 -0.00000 -0.00000 2.94808 R22 2.87996 0.00000 0.00000 0.00000 0.00000 2.87996 R23 2.89993 0.00000 0.00000 0.00000 0.00000 2.89993 R24 2.84705 0.00000 0.00000 0.00000 0.00000 2.84705 R25 2.06562 -0.00000 0.00000 0.00000 0.00000 2.06562 R26 2.06343 0.00000 0.00000 0.00000 0.00000 2.06343 R27 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R28 2.06416 -0.00000 0.00000 -0.00000 -0.00000 2.06416 R29 2.58320 -0.00000 0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 0.00000 0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 -0.00000 0.00000 -0.00000 -0.00000 2.78605 R32 2.71805 -0.00000 0.00000 -0.00000 -0.00000 2.71805 R33 2.64731 0.00000 0.00000 0.00000 0.00000 2.64731 R34 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R35 2.61895 -0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04983 0.00000 0.00000 -0.00000 -0.00000 2.04983 R37 2.64540 -0.00000 0.00000 -0.00000 -0.00000 2.64540 R38 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 R39 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R40 2.62105 -0.00000 0.00000 0.00000 0.00000 2.62105 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63477 -0.00000 0.00000 -0.00000 -0.00000 2.63477 R44 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R45 2.62003 -0.00000 0.00000 0.00000 0.00000 2.62003 R46 2.04525 -0.00000 0.00000 -0.00000 -0.00000 2.04525 R47 2.61831 -0.00000 0.00000 -0.00000 -0.00000 2.61831 R48 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61669 0.00000 0.00000 0.00000 0.00000 2.61670 R51 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 A1 1.56220 0.00000 0.00000 0.00000 0.00000 1.56221 A2 1.87019 -0.00000 0.00000 -0.00000 -0.00000 1.87019 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11010 0.00000 0.00000 0.00000 0.00000 2.11010 A5 2.25696 -0.00000 0.00000 -0.00000 -0.00000 2.25696 A6 1.79034 -0.00000 0.00000 0.00000 0.00000 1.79034 A7 1.78701 0.00000 0.00000 0.00000 0.00000 1.78701 A8 1.95473 0.00000 0.00000 0.00000 0.00000 1.95474 A9 2.00678 0.00000 0.00000 -0.00000 -0.00000 2.00678 A10 2.12408 -0.00000 0.00000 -0.00000 -0.00000 2.12408 A11 2.15231 0.00000 0.00000 0.00000 0.00000 2.15231 A12 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A13 2.14307 0.00000 0.00000 -0.00000 -0.00000 2.14307 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94488 -0.00000 0.00000 -0.00000 -0.00000 1.94488 A16 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A17 1.85871 0.00000 0.00000 0.00000 0.00000 1.85871 A18 1.93203 0.00000 0.00000 0.00000 0.00000 1.93203 A19 1.91832 0.00000 0.00000 -0.00000 -0.00000 1.91832 A20 1.90455 -0.00000 0.00000 0.00000 0.00000 1.90455 A21 1.91323 0.00000 0.00000 0.00000 0.00000 1.91323 A22 1.93146 0.00000 0.00000 0.00000 0.00000 1.93146 A23 1.86668 -0.00000 0.00000 -0.00000 -0.00000 1.86668 A24 1.92012 0.00000 0.00000 -0.00000 -0.00000 1.92012 A25 1.90626 0.00000 0.00000 -0.00000 -0.00000 1.90626 A26 1.92525 -0.00000 0.00000 0.00000 0.00000 1.92525 A27 1.93770 -0.00000 0.00000 0.00000 0.00000 1.93770 A28 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A29 1.88702 -0.00000 0.00000 -0.00000 -0.00000 1.88702 A30 1.91087 -0.00000 0.00000 -0.00000 -0.00000 1.91087 A31 1.91011 0.00000 0.00000 -0.00000 -0.00000 1.91011 A32 1.88964 -0.00000 0.00000 -0.00000 -0.00000 1.88964 A33 1.91705 -0.00000 0.00000 -0.00000 -0.00000 1.91705 A34 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A35 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A36 1.90015 0.00000 0.00000 0.00000 0.00000 1.90015 A37 1.89871 0.00000 0.00000 0.00000 0.00000 1.89871 A38 1.89408 -0.00000 0.00000 0.00000 0.00000 1.89408 A39 1.98777 -0.00000 0.00000 -0.00000 -0.00000 1.98777 A40 2.13580 -0.00000 0.00000 -0.00000 -0.00000 2.13580 A41 2.15943 0.00000 0.00000 0.00000 0.00000 2.15943 A42 1.92602 -0.00000 0.00000 0.00000 0.00000 1.92602 A43 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A44 2.24687 0.00000 0.00000 0.00000 0.00000 2.24687 A45 1.99397 -0.00000 0.00000 -0.00000 -0.00000 1.99397 A46 2.08477 -0.00000 0.00000 -0.00000 -0.00000 2.08477 A47 2.20435 0.00000 0.00000 0.00000 0.00000 2.20435 A48 2.11087 0.00000 0.00000 -0.00000 -0.00000 2.11087 A49 2.09071 0.00000 0.00000 0.00000 0.00000 2.09072 A50 2.08160 -0.00000 0.00000 -0.00000 -0.00000 2.08159 A51 2.10532 0.00000 0.00000 0.00000 0.00000 2.10532 A52 2.09789 0.00000 0.00000 0.00000 0.00000 2.09789 A53 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A54 2.08665 0.00000 0.00000 0.00000 0.00000 2.08665 A55 2.10323 -0.00000 0.00000 -0.00000 -0.00000 2.10323 A56 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A57 2.09026 0.00000 0.00000 -0.00000 -0.00000 2.09026 A58 2.09188 -0.00000 0.00000 0.00000 0.00000 2.09188 A59 2.10104 0.00000 0.00000 -0.00000 -0.00000 2.10104 A60 2.08711 0.00000 0.00000 0.00000 0.00000 2.08712 A61 2.09303 0.00000 0.00000 -0.00000 -0.00000 2.09303 A62 2.10304 -0.00000 0.00000 -0.00000 -0.00000 2.10304 A63 2.10460 -0.00000 0.00000 0.00000 0.00000 2.10460 A64 2.08331 0.00000 0.00000 0.00000 0.00000 2.08331 A65 2.09525 -0.00000 0.00000 -0.00000 -0.00000 2.09525 A66 2.10619 -0.00000 0.00000 -0.00000 -0.00000 2.10619 A67 2.12969 0.00000 0.00000 0.00000 0.00000 2.12969 A68 2.04686 -0.00000 0.00000 -0.00000 -0.00000 2.04686 A69 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A70 2.09456 -0.00000 0.00000 -0.00000 -0.00000 2.09456 A71 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A72 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 A73 2.07361 -0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.14102 -0.00000 0.00000 -0.00000 -0.00000 2.14102 A75 2.06273 -0.00000 0.00000 0.00000 0.00000 2.06273 A76 2.09680 0.00000 0.00000 -0.00000 -0.00000 2.09680 A77 2.12366 -0.00000 0.00000 -0.00000 -0.00000 2.12366 A78 2.07872 -0.00000 0.00000 -0.00000 -0.00000 2.07872 A79 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A80 2.08038 0.00000 0.00000 -0.00000 -0.00000 2.08038 A81 2.07886 0.00000 0.00000 0.00000 0.00000 2.07886 A82 2.05521 -0.00000 0.00000 -0.00000 -0.00000 2.05521 A83 2.14905 -0.00000 0.00000 0.00000 0.00000 2.14905 A84 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 A85 3.14239 0.00000 0.00000 0.00000 0.00000 3.14239 D1 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D2 3.12118 -0.00000 0.00000 -0.00000 -0.00000 3.12118 D3 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D4 -3.11190 0.00000 0.00000 -0.00000 -0.00000 -3.11190 D5 1.22209 0.00000 0.00000 -0.00000 -0.00000 1.22208 D6 -0.89883 -0.00000 0.00000 -0.00000 -0.00000 -0.89884 D7 -2.99642 0.00000 0.00000 -0.00000 -0.00000 -2.99643 D8 0.00661 0.00000 0.00000 -0.00000 -0.00000 0.00661 D9 3.08372 0.00000 0.00000 0.00000 0.00000 3.08373 D10 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 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0.00000 0.00000 0.00000 0.00000 -0.00021 D121 3.13044 0.00000 0.00000 0.00000 0.00000 3.13044 D122 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D123 -0.01003 0.00000 0.00000 0.00000 0.00000 -0.01003 D124 -3.13907 -0.00000 0.00000 -0.00000 -0.00000 -3.13907 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 0.000020 0.000004 NO Predicted change in Energy=-1.077851D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963063 7.943625 6.660931 2 9 0 -2.017622 10.800388 2.891138 3 9 0 2.343918 9.541022 -0.062680 4 8 0 1.107463 8.410663 4.434439 5 7 0 1.136159 11.165367 5.059631 6 7 0 2.178863 10.894572 5.869982 7 7 0 2.712425 12.542371 4.419273 8 7 0 -0.481843 7.355701 6.489845 9 7 0 3.710806 4.230055 12.044754 10 6 0 3.096941 11.744503 5.450728 11 6 0 1.473352 12.143684 4.199513 12 6 0 -0.086389 10.390972 5.135929 13 6 0 -0.045356 9.171865 4.179309 14 6 0 -1.329329 8.305119 4.363565 15 6 0 -1.300552 7.076327 3.444779 16 6 0 -1.461621 7.858341 5.796295 17 6 0 -2.194853 7.254247 8.033329 18 6 0 -0.875564 7.013298 7.768699 19 6 0 2.937368 4.703004 11.324606 20 6 0 0.107869 6.426484 8.697199 21 6 0 -0.142406 6.376772 10.074659 22 6 0 0.779878 5.809656 10.939791 23 6 0 1.975707 5.289857 10.430403 24 6 0 2.242089 5.342151 9.058072 25 6 0 1.310299 5.908345 8.200773 26 6 0 0.057526 9.665801 2.741240 27 6 0 1.171727 9.358324 1.961513 28 6 0 1.260263 9.850197 0.668262 29 6 0 0.278754 10.647979 0.102638 30 6 0 -0.837665 10.960983 0.871642 31 6 0 -0.925917 10.468059 2.162618 32 1 0 4.074893 11.795148 5.907726 33 1 0 0.791959 12.527171 3.452292 34 1 0 0.984169 7.984358 5.301525 35 1 0 -2.195671 8.924086 4.116274 36 1 0 -2.751508 7.048837 8.935529 37 1 0 -1.056103 6.799190 10.478820 38 1 0 0.585225 5.774242 12.005615 39 1 0 3.171164 4.938486 8.671770 40 1 0 1.505884 5.946633 7.135448 41 1 0 1.964082 8.743457 2.368306 42 1 0 0.391091 11.011751 -0.911542 43 1 0 -1.638640 11.581017 0.486658 44 1 0 -0.933307 11.037683 4.900451 45 1 0 -0.173300 10.049976 6.169145 46 1 0 -0.411230 6.478190 3.653650 47 1 0 -2.187165 6.460181 3.608849 48 1 0 -1.280130 7.382871 2.396570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823514 0.000000 3 F 8.713362 5.416095 0.000000 4 O 4.663108 4.225958 4.799022 0.000000 5 N 5.454118 3.844725 5.507745 2.824904 0.000000 6 N 5.981061 5.147122 6.087349 3.062432 1.348047 7 N 7.640986 5.267167 5.406643 4.432510 2.188793 8 N 2.555656 5.212981 7.462984 2.804199 4.379155 9 N 9.344340 12.640129 13.291528 9.064865 10.174444 10 C 7.254993 5.796690 5.984985 4.013148 2.081592 11 C 6.586414 3.962725 5.069323 3.758259 1.345588 12 C 4.073130 2.989376 5.801237 2.416402 1.449184 13 C 4.022441 2.863792 4.882559 1.404818 2.478910 14 C 2.842121 2.977945 5.883184 2.440107 3.839812 15 C 3.722873 3.832668 5.626647 2.925477 5.026486 16 C 1.734704 4.171896 7.186177 2.959714 4.269375 17 C 1.717227 6.248893 9.559035 5.019423 5.935940 18 C 2.539747 6.279885 8.836570 4.123387 5.350305 19 C 8.189419 11.526205 12.386642 8.035527 9.179129 20 C 3.984812 7.573578 9.562204 4.807003 6.061872 21 C 4.697305 8.642209 10.906875 6.124620 7.050948 22 C 6.072239 9.874930 11.722785 7.013713 7.961587 23 C 6.755950 10.156434 11.327523 6.815047 8.004477 24 C 6.293454 9.271923 10.041365 5.664020 7.149857 25 C 4.977460 7.949804 9.085669 4.526369 6.126450 26 C 5.239640 2.369810 3.620100 2.354710 2.964301 27 C 6.417351 3.621561 2.346225 2.649066 3.586782 28 C 7.575195 4.072908 1.343195 4.034810 4.585760 29 C 7.799623 3.615565 2.348954 4.945386 5.057135 30 C 6.865685 2.344451 3.607177 4.793869 4.634329 31 C 5.545949 1.353885 4.062410 3.678136 3.623683 32 H 8.058186 6.870814 6.612345 4.736132 3.122827 33 H 6.738282 3.345209 4.866281 4.243795 2.134601 34 H 4.174959 4.769774 5.748637 0.974052 3.193812 35 H 2.832926 2.247926 6.200979 3.357905 4.124846 36 H 2.453405 7.151740 10.636828 6.083259 6.861659 37 H 4.418428 8.631745 11.410566 6.619094 7.296378 38 H 6.772165 10.728963 12.764222 8.034062 8.809906 39 H 7.120610 9.731449 9.907487 5.854046 7.480832 40 H 4.917788 7.347666 8.089189 3.677721 5.628578 41 H 6.583549 4.512016 2.586519 2.261294 3.714073 42 H 8.832106 4.506323 2.587884 5.988185 6.019438 43 H 7.287411 2.556273 4.508229 5.759966 5.365105 44 H 4.097852 2.295515 6.132934 3.359039 2.079502 45 H 3.530063 3.835358 6.740257 2.708673 2.046900 46 H 4.207505 4.673683 5.548233 2.578858 5.132331 47 H 3.481067 4.402414 6.595637 3.916702 5.940373 48 H 4.618602 3.530994 4.882546 3.303009 5.218968 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470704 6.433674 0.000000 9 N 9.213602 11.324281 7.629220 0.000000 10 C 1.319479 1.359539 5.757521 10.016234 0.000000 11 C 2.201929 1.320056 5.656252 11.365718 2.088283 12 C 2.433889 3.602149 3.346990 10.005371 3.473433 13 C 3.282262 4.361565 2.971119 10.019754 4.255468 14 C 4.613239 5.856038 2.478042 10.050362 5.709917 15 C 5.706745 6.850640 3.165558 10.352514 6.719646 16 C 4.741019 6.423317 1.301393 8.886040 6.000181 17 C 6.087810 8.068894 2.308038 7.753327 7.405087 18 C 5.291403 7.393442 1.381205 6.860457 6.598340 19 C 8.286361 10.449397 6.488661 1.157800 9.171184 20 C 5.678555 7.904963 2.466499 5.386240 6.910532 21 C 6.593794 8.840139 3.731543 4.830830 7.790163 22 C 7.315498 9.569815 4.876907 3.508051 8.409578 23 C 7.228523 9.448566 5.082840 2.596128 8.229021 24 C 6.402913 8.578044 4.250880 3.509154 7.398230 25 C 5.572204 7.763763 2.869476 4.832730 6.694444 26 C 3.974792 4.258983 4.436160 11.377573 4.571692 27 C 4.318624 4.307260 5.220209 11.593870 4.644882 28 C 5.384463 4.840109 6.568734 12.923457 5.462030 29 C 6.077292 5.305169 7.225927 13.985095 6.143828 30 C 5.838429 5.262092 6.684973 13.814211 6.087944 31 C 4.854495 4.757394 5.348725 12.572530 5.350175 32 H 2.099379 2.151779 6.388379 9.748144 1.080648 33 H 3.230186 2.150226 6.131346 12.296024 3.149486 34 H 3.196840 4.953860 1.989096 8.185382 4.315641 35 H 5.108312 6.105178 3.321276 10.944459 6.143880 36 H 6.963894 8.968280 3.350659 7.705473 8.270277 37 H 6.962654 9.159916 4.068342 5.637023 8.184474 38 H 8.148831 10.386777 5.836383 3.486445 9.215165 39 H 6.656549 8.724290 4.893689 3.488568 7.530105 40 H 5.151350 7.234439 2.520582 5.648860 6.243800 41 H 4.115235 4.381578 4.989538 10.819218 4.448705 42 H 7.014194 6.012401 8.301159 14.995917 6.952484 43 H 6.635112 5.943183 7.431670 14.705197 6.862540 44 H 3.262832 3.973284 4.035713 10.906542 4.128596 45 H 2.517044 4.195413 2.730781 9.136769 3.752602 46 H 5.578991 6.864232 2.969682 9.615400 6.578055 47 H 6.621084 7.852122 3.465576 10.532048 7.696646 48 H 6.030031 6.830247 4.170479 11.310931 6.892784 11 12 13 14 15 11 C 0.000000 12 C 2.526196 0.000000 13 C 3.337453 1.550170 0.000000 14 C 4.755683 2.547985 1.560059 0.000000 15 C 5.826000 3.914212 2.550751 1.534577 0.000000 16 C 5.433963 2.956614 2.519086 1.506595 2.483368 17 C 7.215294 4.762310 4.811556 3.914158 4.678271 18 C 6.676628 4.354648 4.269939 3.670102 4.345213 19 C 10.405480 8.932850 8.939946 8.923902 9.256581 20 C 7.401358 5.332686 5.288849 4.937124 5.476664 21 C 8.389594 6.364588 6.525114 6.143606 6.766534 22 C 9.275353 7.444709 7.595366 7.343218 7.880853 23 C 9.276384 7.635775 7.630915 7.538010 7.919866 24 C 8.393891 6.804087 6.610707 6.600955 6.860519 25 C 7.410542 5.606956 5.353554 5.237970 5.549793 26 C 3.204845 2.506216 1.524008 2.531158 3.007444 27 C 3.585786 3.567371 2.536667 3.624138 3.676922 28 C 4.216068 4.697442 3.806866 4.769541 4.686276 29 C 4.522012 5.053059 4.347782 5.121565 5.140119 30 C 4.220700 4.367319 3.843092 4.414620 4.682505 31 C 3.565551 3.090522 2.553928 3.112108 3.645290 32 H 3.131690 4.459109 5.181263 6.615916 7.564971 33 H 1.081526 2.858230 3.533798 4.812069 5.838695 34 H 4.330558 2.639187 1.931183 2.516929 3.080905 35 H 4.882056 2.764149 2.165460 1.093078 2.160175 36 H 8.138597 5.719238 5.869594 4.950120 5.679292 37 H 8.625048 6.510586 6.806984 6.303873 7.043741 38 H 10.114039 8.304086 8.555264 8.274768 8.862250 39 H 8.648614 7.269348 6.960583 7.081616 7.203335 40 H 6.857420 5.126944 4.641899 4.613483 4.772140 41 H 3.893030 3.818177 2.738815 3.875533 3.820465 42 H 5.345601 6.097972 5.430693 6.173529 6.109563 43 H 4.877129 5.043948 4.688095 5.085036 5.399724 44 H 2.739810 1.091309 2.188556 2.812825 4.236295 45 H 3.312782 1.091497 2.178737 2.764245 4.187536 46 H 5.995618 4.196729 2.768766 2.164384 1.091919 47 H 6.786051 4.711301 3.502285 2.170087 1.092080 48 H 5.787713 4.240021 2.811286 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430408 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737537 6.609163 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715906 3.024818 2.502026 3.721409 1.400894 22 C 5.973022 4.402657 3.774264 2.455102 2.421011 23 C 6.315639 5.195994 4.264347 1.438328 2.790114 24 C 5.539663 4.938893 3.764966 2.455422 2.420930 25 C 4.155424 3.758401 2.487088 3.722705 1.400266 26 C 3.861099 6.236587 5.760363 10.324583 6.780055 27 C 4.887742 7.254513 6.588927 10.604574 7.422731 28 C 6.137823 8.539380 7.938890 11.952571 8.804184 29 C 6.574855 8.973964 8.562235 12.974727 9.576884 30 C 5.853880 8.177507 7.947016 12.754514 9.093682 31 C 4.505687 6.812051 6.585291 11.493601 7.752663 32 H 6.794399 8.027932 7.129961 8.996391 7.234707 33 H 5.689548 7.596755 7.198250 11.304587 8.074367 34 H 2.498513 4.254644 3.238597 7.131604 3.837378 35 H 2.120639 4.258131 4.328279 9.804370 5.703436 36 H 3.489111 1.079825 2.209507 6.601056 2.936011 37 H 4.817913 2.735736 2.724553 4.588809 2.160536 38 H 6.862121 5.069349 4.649797 2.672808 3.405717 39 H 6.185193 5.879157 4.636419 2.673509 3.405666 40 H 3.775453 4.026351 2.685158 4.598349 2.150295 41 H 4.926457 7.183800 6.342026 9.873593 6.990620 42 H 7.640132 10.040751 9.640469 14.000255 10.650483 43 H 6.487056 8.716798 8.629859 13.627473 9.850507 44 H 3.345126 5.071569 4.942253 9.817334 6.063208 45 H 2.569447 3.921475 3.503308 8.052649 4.427167 46 H 2.756641 4.792199 4.175594 8.556165 5.070456 47 H 2.695586 4.495178 4.396657 9.427695 5.582081 48 H 3.437607 5.711946 5.400003 10.231266 6.522204 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428474 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039696 9.088888 9.052708 7.960441 6.744955 27 C 8.742982 9.662095 9.429788 8.224139 7.130913 28 C 10.124844 11.048125 10.798516 9.574726 8.501731 29 C 10.856417 11.878737 11.758055 10.592747 9.439704 30 C 10.305042 11.424546 11.465018 10.395854 9.157460 31 C 8.941639 10.082124 10.177891 9.157427 7.889929 32 H 8.031671 8.485571 8.196340 7.411141 6.896049 33 H 9.086043 10.059215 10.122944 9.227792 8.162451 34 H 5.161037 6.046578 5.877828 4.761855 3.580758 35 H 6.797576 8.069322 8.395012 7.546213 6.170061 36 H 2.925184 4.245389 5.260724 5.278618 4.282390 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332248 9.136733 8.770683 7.509936 6.517896 42 H 11.935839 12.948631 12.801984 11.617390 10.484464 43 H 11.011477 12.183014 12.309357 11.289493 10.019133 44 H 7.008711 8.169511 8.490008 7.733565 6.498924 45 H 5.361569 6.453521 6.740570 6.028567 4.845791 46 H 6.427434 7.413065 7.282444 6.126864 4.895377 47 H 6.781939 7.935317 8.076680 7.110719 5.798496 48 H 7.826858 8.927781 8.917604 7.806803 6.524824 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540756 5.471661 6.257552 7.030342 7.084574 33 H 3.038491 3.522533 3.890543 3.874910 3.430506 34 H 3.200153 3.616440 5.002471 5.883954 5.639436 35 H 2.741853 4.021309 4.968899 5.020345 4.064575 36 H 7.287550 8.328409 9.606749 10.007811 9.164821 37 H 8.326330 9.168255 10.531916 11.147205 10.472158 38 H 10.062372 10.680524 12.066675 12.865772 12.364960 39 H 8.198380 8.280112 9.582932 10.695531 10.638758 40 H 5.936245 6.206520 7.557951 8.548036 8.358899 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874755 3.381178 2.166665 1.083613 44 H 2.743356 3.986073 4.912566 4.963867 4.030674 45 H 3.457080 4.471202 5.688122 6.112648 5.416165 46 H 3.348595 3.696518 4.803838 5.520227 5.293094 47 H 4.008415 4.732347 5.658977 5.992656 5.437892 48 H 2.668313 3.178568 3.940602 4.284061 3.914597 31 32 33 34 35 31 C 0.000000 32 H 6.387104 0.000000 33 H 2.975618 4.164453 0.000000 34 H 4.435080 4.943903 4.908540 0.000000 35 H 2.795156 7.125466 4.727476 3.521262 0.000000 36 H 7.803600 8.848435 8.522569 5.294947 5.201031 37 H 9.090476 8.495977 9.251875 5.689615 6.804100 38 H 11.009089 9.252747 10.899730 7.070261 8.938489 39 H 9.472661 7.447850 9.512713 5.041709 8.089528 40 H 7.147446 6.504785 7.574880 2.790659 5.628689 41 H 3.371744 5.127946 4.106750 3.184373 4.515702 42 H 3.388299 7.790155 4.636835 6.936790 6.027323 43 H 2.134360 7.878977 3.949431 6.557289 4.532514 44 H 2.796472 5.164341 2.700422 3.627723 2.583755 45 H 4.097985 4.600120 3.801251 2.521761 3.093847 46 H 4.290353 7.312742 6.170768 2.632712 3.062786 47 H 4.443582 8.541667 6.760774 3.904565 2.515627 48 H 3.114255 7.776418 5.645523 3.731970 2.484139 36 37 38 39 40 36 H 0.000000 37 H 2.306181 0.000000 38 H 4.709969 2.464869 0.000000 39 H 6.292948 4.959580 4.301173 0.000000 40 H 4.751898 4.297531 4.959421 2.479880 0.000000 41 H 8.260565 8.870294 10.178172 7.461133 5.545972 42 H 11.070023 12.230306 13.939947 11.681320 9.573517 43 H 9.652075 11.092723 13.090094 11.586781 9.265027 44 H 5.958070 7.007004 8.971795 8.262550 6.071544 45 H 4.827720 5.469941 7.274726 6.601205 4.537711 46 H 5.805238 6.863079 8.440603 6.354980 4.010087 47 H 5.388740 6.970705 8.869179 7.527312 5.132177 48 H 6.710776 8.106395 9.919727 8.072619 5.681691 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529593 0.000000 44 H 4.479966 5.961037 4.502696 0.000000 45 H 4.552117 7.167962 6.064813 1.778415 0.000000 46 H 3.525003 6.483662 6.129863 4.755634 4.375155 47 H 4.897464 6.913619 6.022617 4.918732 4.847412 48 H 3.518083 5.187038 4.626092 4.443801 4.750879 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361363 0.0722606 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9199554790 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000005 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2036 1039. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2767 371. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000129 -0.000003368 -0.000001574 2 9 -0.000000929 -0.000001465 -0.000000361 3 9 0.000001422 0.000003410 0.000001093 4 8 0.000000608 0.000000987 0.000000318 5 7 -0.000002274 0.000001130 0.000000941 6 7 -0.000002247 0.000001526 0.000001648 7 7 -0.000003506 0.000002647 0.000002215 8 7 0.000000754 -0.000001172 -0.000000767 9 7 0.000001252 0.000001179 0.000000174 10 6 -0.000002875 0.000002387 0.000001976 11 6 -0.000002702 0.000001308 0.000001346 12 6 -0.000001708 -0.000000417 0.000000336 13 6 -0.000000096 0.000000058 0.000000073 14 6 0.000000603 -0.000001320 -0.000000711 15 6 0.000002195 -0.000000951 -0.000001113 16 6 0.000000280 -0.000001500 -0.000000959 17 6 0.000000126 -0.000002983 -0.000001510 18 6 0.000000375 -0.000001814 -0.000000708 19 6 0.000001011 0.000000750 -0.000000058 20 6 0.000000612 -0.000001141 -0.000000713 21 6 0.000000062 -0.000001716 -0.000000829 22 6 0.000000298 -0.000001171 -0.000000597 23 6 0.000000918 0.000000085 -0.000000257 24 6 0.000001423 0.000000691 -0.000000119 25 6 0.000001316 0.000000042 -0.000000304 26 6 -0.000000076 0.000000594 0.000000240 27 6 0.000000784 0.000001749 0.000000553 28 6 0.000000715 0.000002274 0.000000770 29 6 0.000000187 0.000001522 0.000000616 30 6 -0.000000322 0.000000193 0.000000270 31 6 -0.000000536 -0.000000121 -0.000000024 32 1 -0.000003169 0.000003319 0.000002514 33 1 -0.000002789 0.000000956 0.000001428 34 1 0.000000581 0.000000621 0.000000156 35 1 0.000000182 -0.000001952 -0.000000910 36 1 -0.000000070 -0.000003833 -0.000001695 37 1 -0.000000488 -0.000002682 -0.000001069 38 1 -0.000000182 -0.000001613 -0.000000688 39 1 0.000001921 0.000001658 0.000000136 40 1 0.000001659 0.000000572 -0.000000280 41 1 0.000001113 0.000002367 0.000000747 42 1 0.000000348 0.000001875 0.000000743 43 1 -0.000000724 -0.000000419 0.000000068 44 1 -0.000002080 -0.000001021 0.000000189 45 1 -0.000001694 -0.000000682 0.000000240 46 1 0.000002611 -0.000000171 -0.000000908 47 1 0.000002666 -0.000001777 -0.000001639 48 1 0.000002316 -0.000000609 -0.000000998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003833 RMS 0.000001442 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 0.000000074 Search for a local minimum. Step number 187 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 187 DE= 4.55D-11 DEPred=-1.08D-11 R=-4.22D+00 Trust test=-4.22D+00 RLast= 6.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04585 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-1.12154367D-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= 2.21330454D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004020 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 -0.00000 0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 -0.00000 0.00000 0.00000 0.00000 3.24509 R3 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 0.00000 0.00000 0.00000 0.00000 2.65472 R6 1.84069 0.00000 0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 0.00000 0.00000 0.00000 0.00000 2.54744 R8 2.54279 -0.00000 0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 0.00000 0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R12 2.49454 -0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 0.00000 0.00000 0.00000 0.00000 2.45928 R14 2.61010 0.00000 0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R17 2.04379 -0.00000 0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 -0.00000 0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 -0.00000 0.00000 0.00000 0.00000 2.06227 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.94808 0.00000 0.00000 0.00000 0.00000 2.94809 R22 2.87996 0.00000 0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 0.00000 0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 -0.00000 0.00000 -0.00000 -0.00000 2.84705 R25 2.06562 -0.00000 0.00000 -0.00000 -0.00000 2.06562 R26 2.06343 -0.00000 0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58320 -0.00000 0.00000 0.00000 0.00000 2.58320 R30 2.04057 -0.00000 0.00000 0.00000 0.00000 2.04057 R31 2.78605 -0.00000 0.00000 0.00000 0.00000 2.78605 R32 2.71805 -0.00000 0.00000 0.00000 0.00000 2.71805 R33 2.64731 -0.00000 0.00000 -0.00000 -0.00000 2.64731 R34 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R35 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R37 2.64540 -0.00000 0.00000 -0.00000 -0.00000 2.64540 R38 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 R39 2.64358 -0.00000 0.00000 0.00000 0.00000 2.64358 R40 2.62105 -0.00000 0.00000 -0.00000 -0.00000 2.62105 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63477 0.00000 0.00000 0.00000 0.00000 2.63477 R44 2.63587 0.00000 0.00000 -0.00000 -0.00000 2.63587 R45 2.62003 0.00000 0.00000 -0.00000 -0.00000 2.62003 R46 2.04525 0.00000 0.00000 0.00000 0.00000 2.04525 R47 2.61831 0.00000 0.00000 0.00000 0.00000 2.61831 R48 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61670 -0.00000 0.00000 -0.00000 -0.00000 2.61669 R51 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 A1 1.56221 -0.00000 0.00000 -0.00000 -0.00000 1.56221 A2 1.87019 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000239 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-3.474598D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963043 7.943677 6.660945 2 9 0 -2.017632 10.800365 2.891126 3 9 0 2.343935 9.541042 -0.062672 4 8 0 1.107474 8.410682 4.434448 5 7 0 1.136135 11.165387 5.059631 6 7 0 2.178839 10.894602 5.869986 7 7 0 2.712392 12.542404 4.419277 8 7 0 -0.481839 7.355689 6.489841 9 7 0 3.710787 4.229992 12.044737 10 6 0 3.096912 11.744539 5.450734 11 6 0 1.473324 12.143705 4.199513 12 6 0 -0.086405 10.390979 5.135925 13 6 0 -0.045354 9.171870 4.179309 14 6 0 -1.329317 8.305108 4.363562 15 6 0 -1.300515 7.076308 3.444788 16 6 0 -1.461612 7.858345 5.796295 17 6 0 -2.194835 7.254297 8.033344 18 6 0 -0.875555 7.013311 7.768704 19 6 0 2.937353 4.702954 11.324594 20 6 0 0.107872 6.426482 8.697199 21 6 0 -0.142379 6.376816 10.074665 22 6 0 0.779900 5.809683 10.939794 23 6 0 1.975697 5.289824 10.430395 24 6 0 2.242055 5.342072 9.058058 25 6 0 1.310271 5.908281 8.200763 26 6 0 0.057530 9.665802 2.741239 27 6 0 1.171738 9.358336 1.961518 28 6 0 1.260273 9.850206 0.668265 29 6 0 0.278756 10.647974 0.102635 30 6 0 -0.837670 10.960968 0.871634 31 6 0 -0.925921 10.468046 2.162611 32 1 0 4.074862 11.795193 5.907735 33 1 0 0.791930 12.527185 3.452289 34 1 0 0.984179 7.984371 5.301531 35 1 0 -2.195665 8.924060 4.116258 36 1 0 -2.751486 7.048910 8.935552 37 1 0 -1.056051 6.799282 10.478833 38 1 0 0.585267 5.774306 12.005622 39 1 0 3.171106 4.938360 8.671748 40 1 0 1.505835 5.946536 7.135432 41 1 0 1.964099 8.743479 2.368316 42 1 0 0.391093 11.011745 -0.911546 43 1 0 -1.638651 11.580991 0.486645 44 1 0 -0.933328 11.037680 4.900439 45 1 0 -0.173319 10.049986 6.169141 46 1 0 -0.411191 6.478181 3.653676 47 1 0 -2.187126 6.460156 3.608851 48 1 0 -1.280081 7.382842 2.396576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823484 0.000000 3 F 8.713358 5.416095 0.000000 4 O 4.663098 4.225958 4.799024 0.000000 5 N 5.454070 3.844725 5.507746 2.824903 0.000000 6 N 5.981013 5.147122 6.087348 3.062426 1.348047 7 N 7.640937 5.267170 5.406644 4.432507 2.188793 8 N 2.555657 5.212985 7.462987 2.804205 4.379171 9 N 9.344340 12.640142 13.291535 9.064872 10.174490 10 C 7.254944 5.796691 5.984982 4.013141 2.081592 11 C 6.586366 3.962728 5.069323 3.758258 1.345587 12 C 4.073084 2.989374 5.801237 2.416401 1.449184 13 C 4.022422 2.863790 4.882560 1.404818 2.478910 14 C 2.842122 2.977944 5.883184 2.440107 3.839813 15 C 3.722901 3.832676 5.626651 2.925473 5.026485 16 C 1.734703 4.171889 7.186178 2.959714 4.269367 17 C 1.717227 6.248873 9.559033 5.019415 5.935904 18 C 2.539747 6.279879 8.836571 4.123386 5.350299 19 C 8.189419 11.526217 12.386648 8.035534 9.179171 20 C 3.984812 7.573580 9.562207 4.807006 6.061885 21 C 4.697306 8.642199 10.906864 6.124606 7.050927 22 C 6.072240 9.874926 11.722777 7.013703 7.961581 23 C 6.755949 10.156443 11.327529 6.815053 8.004512 24 C 6.293452 9.271944 10.041386 5.664045 7.149928 25 C 4.977458 7.949822 9.085690 4.526396 6.126515 26 C 5.239624 2.369810 3.620101 2.354711 2.964302 27 C 6.417342 3.621561 2.346225 2.649068 3.586783 28 C 7.575187 4.072907 1.343196 4.034812 4.585761 29 C 7.799610 3.615564 2.348955 4.945388 5.057137 30 C 6.865666 2.344451 3.607177 4.793870 4.634331 31 C 5.545928 1.353885 4.062410 3.678136 3.623684 32 H 8.058138 6.870815 6.612342 4.736125 3.122827 33 H 6.738236 3.345213 4.866284 4.243796 2.134601 34 H 4.174951 4.769775 5.748638 0.974051 3.193818 35 H 2.832922 2.247925 6.200975 3.357906 4.124851 36 H 2.453406 7.151716 10.636826 6.083250 6.861613 37 H 4.418431 8.631721 11.410542 6.619066 7.296321 38 H 6.772168 10.728952 12.764205 8.034044 8.809881 39 H 7.120607 9.731480 9.907522 5.854085 7.480933 40 H 4.917782 7.347695 8.089227 3.677774 5.628680 41 H 6.583545 4.512016 2.586519 2.261297 3.714073 42 H 8.832093 4.506323 2.587884 5.988187 6.019439 43 H 7.287389 2.556273 4.508229 5.759966 5.365107 44 H 4.097801 2.295512 6.132932 3.359039 2.079503 45 H 3.530009 3.835355 6.740258 2.708673 2.046900 46 H 4.207528 4.673694 5.548250 2.578858 5.132332 47 H 3.481115 4.402417 6.595638 3.916701 5.940373 48 H 4.618629 3.531009 4.882542 3.302998 5.218966 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470719 6.433689 0.000000 9 N 9.213655 11.324338 7.629218 0.000000 10 C 1.319479 1.359539 5.757535 10.016293 0.000000 11 C 2.201929 1.320056 5.656267 11.365766 2.088284 12 C 2.433889 3.602149 3.347005 10.005405 3.473434 13 C 3.282260 4.361564 2.971126 10.019766 4.255465 14 C 4.613237 5.856039 2.478039 10.050357 5.709915 15 C 5.706738 6.850639 3.165538 10.352477 6.719640 16 C 4.741010 6.423309 1.301393 8.886038 6.000172 17 C 6.087772 8.068856 2.308039 7.753326 7.405048 18 C 5.291396 7.393435 1.381204 6.860457 6.598333 19 C 8.286410 10.449448 6.488660 1.157800 9.171238 20 C 5.678568 7.904976 2.466499 5.386240 6.910545 21 C 6.593767 8.840113 3.731540 4.830831 7.790134 22 C 7.315489 9.569806 4.876905 3.508051 8.409568 23 C 7.228564 9.448607 5.082839 2.596128 8.229064 24 C 6.402998 8.578128 4.250880 3.509153 7.398320 25 C 5.572282 7.763837 2.869477 4.832729 6.694524 26 C 3.974790 4.258983 4.436164 11.377583 4.571690 27 C 4.318622 4.307260 5.220213 11.593878 4.644878 28 C 5.384462 4.840110 6.568737 12.923465 5.462028 29 C 6.077293 5.305172 7.225929 13.985105 6.143828 30 C 5.838429 5.262096 6.684976 13.814222 6.087945 31 C 4.854494 4.757396 5.348729 12.572542 5.350175 32 H 2.099379 2.151779 6.388393 9.748211 1.080648 33 H 3.230186 2.150226 6.131360 12.296069 3.149486 34 H 3.196842 4.953863 1.989102 8.185388 4.315642 35 H 5.108315 6.105183 3.321278 10.944461 6.143883 36 H 6.963845 8.968231 3.350659 7.705472 8.270226 37 H 6.962588 9.159849 4.068337 5.637025 8.184403 38 H 8.148800 10.386744 5.836380 3.486447 9.215129 39 H 6.656672 8.724415 4.893690 3.488567 7.530240 40 H 5.151470 7.234552 2.520585 5.648859 6.243923 41 H 4.115232 4.381576 4.989543 10.819225 4.448699 42 H 7.014195 6.012406 8.301161 14.995926 6.952485 43 H 6.635113 5.943188 7.431672 14.705209 6.862542 44 H 3.262833 3.973284 4.035728 10.906577 4.128597 45 H 2.517045 4.195414 2.730801 9.136807 3.752603 46 H 5.578984 6.864235 2.969653 9.615350 6.578049 47 H 6.621079 7.852121 3.465557 10.532008 7.696642 48 H 6.030021 6.830244 4.170461 11.310890 6.892775 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337453 1.550169 0.000000 14 C 4.755684 2.547985 1.560060 0.000000 15 C 5.826002 3.914211 2.550751 1.534577 0.000000 16 C 5.433956 2.956606 2.519083 1.506594 2.483369 17 C 7.215259 4.762278 4.811543 3.914158 4.678284 18 C 6.676623 4.354643 4.269937 3.670100 4.345205 19 C 10.405524 8.932881 8.939957 8.923898 9.256547 20 C 7.401370 5.332697 5.288853 4.937121 5.476646 21 C 8.389572 6.364573 6.525103 6.143601 6.766523 22 C 9.275347 7.444706 7.595360 7.343213 7.880836 23 C 9.276419 7.635802 7.630924 7.538006 7.919835 24 C 8.393963 6.804139 6.610732 6.600952 6.860478 25 C 7.410607 5.607006 5.353580 5.237969 5.549755 26 C 3.204845 2.506216 1.524008 2.531158 3.007449 27 C 3.585785 3.567371 2.536667 3.624139 3.676925 28 C 4.216069 4.697442 3.806866 4.769541 4.686281 29 C 4.522014 5.053058 4.347782 5.121564 5.140126 30 C 4.220703 4.367318 3.843091 4.414620 4.682513 31 C 3.565554 3.090521 2.553927 3.112108 3.645297 32 H 3.131690 4.459109 5.181260 6.615913 7.564963 33 H 1.081526 2.858230 3.533800 4.812072 5.838703 34 H 4.330562 2.639193 1.931185 2.516927 3.080892 35 H 4.882061 2.764154 2.165462 1.093078 2.160175 36 H 8.138551 5.719199 5.869579 4.950120 5.679309 37 H 8.624990 6.510543 6.806959 6.303866 7.043741 38 H 10.114012 8.304069 8.555250 8.274762 8.862238 39 H 8.648719 7.269421 6.960620 7.081615 7.203285 40 H 6.857520 5.127020 4.641943 4.613482 4.772090 41 H 3.893029 3.818178 2.738816 3.875534 3.820466 42 H 5.345603 6.097971 5.430693 6.173528 6.109570 43 H 4.877132 5.043947 4.688094 5.085035 5.399733 44 H 2.739811 1.091309 2.188556 2.812827 4.236298 45 H 3.312782 1.091497 2.178737 2.764245 4.187533 46 H 5.995623 4.196729 2.768770 2.164384 1.091919 47 H 6.786052 4.711300 3.502285 2.170086 1.092080 48 H 5.787713 4.240021 2.811282 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737536 6.609163 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228441 0.000000 21 C 4.715904 3.024821 2.502026 3.721409 1.400894 22 C 5.973020 4.402659 3.774264 2.455102 2.421011 23 C 6.315637 5.195994 4.264347 1.438329 2.790113 24 C 5.539663 4.938890 3.764966 2.455422 2.420930 25 C 4.155424 3.758398 2.487087 3.722704 1.400266 26 C 3.861096 6.236576 5.760361 10.324593 6.780058 27 C 4.887742 7.254507 6.588927 10.604582 7.422734 28 C 6.137822 8.539374 7.938889 11.952579 8.804186 29 C 6.574853 8.973954 8.562233 12.974736 9.576886 30 C 5.853876 8.177494 7.947012 12.754525 9.093684 31 C 4.505682 6.812036 6.585287 11.493611 7.752665 32 H 6.794390 8.027892 7.129953 8.996451 7.234720 33 H 5.689542 7.596722 7.198246 11.304628 8.074379 34 H 2.498513 4.254638 3.238596 7.131610 3.837381 35 H 2.120639 4.258130 4.328280 9.804372 5.703438 36 H 3.489110 1.079825 2.209506 6.601054 2.936010 37 H 4.817910 2.735742 2.724553 4.588810 2.160535 38 H 6.862119 5.069353 4.649797 2.672808 3.405716 39 H 6.185193 5.879154 4.636419 2.673508 3.405666 40 H 3.775453 4.026345 2.685156 4.598349 2.150295 41 H 4.926460 7.183798 6.342027 9.873600 6.990624 42 H 7.640130 10.040742 9.640467 14.000264 10.650485 43 H 6.487051 8.716782 8.629855 13.627485 9.850508 44 H 3.345118 5.071536 4.942249 9.817367 6.063220 45 H 2.569437 3.921436 3.503303 8.052684 4.427181 46 H 2.756638 4.792206 4.175578 8.556118 5.070426 47 H 2.695592 4.495205 4.396655 9.427658 5.582064 48 H 3.437608 5.711957 5.399995 10.231229 6.522184 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428475 1.398923 0.000000 25 C 2.416863 2.791650 2.407601 1.387000 0.000000 26 C 8.039685 9.088882 9.052716 7.960464 6.744978 27 C 8.742970 9.662087 9.429795 8.224161 7.130936 28 C 10.124832 11.048117 10.798523 9.574747 8.501752 29 C 10.856406 11.878730 11.758062 10.592768 9.439724 30 C 10.305031 11.424540 11.465026 10.395875 9.157479 31 C 8.941628 10.082119 10.177899 9.157449 7.889949 32 H 8.031639 8.485559 8.196388 7.411240 6.896134 33 H 9.086024 10.059210 10.122977 9.227857 8.162510 34 H 5.161024 6.046570 5.877834 4.761878 3.580786 35 H 6.797577 8.069323 8.395014 7.546216 6.170064 36 H 2.925189 4.245392 5.260722 5.278612 4.282384 37 H 1.084724 2.136002 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875115 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332237 9.136724 8.770690 7.509959 6.517920 42 H 11.935828 12.948624 12.801991 11.617411 10.484484 43 H 11.011467 12.183009 12.309365 11.289513 10.019151 44 H 7.008700 8.169511 8.490035 7.733615 6.498970 45 H 5.361553 6.453520 6.740601 6.028625 4.845848 46 H 6.427413 7.413036 7.282400 6.126809 4.895326 47 H 6.781939 7.935306 8.076648 7.110668 5.798449 48 H 7.826845 8.927761 8.917570 7.806761 6.524786 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540754 5.471657 6.257550 7.030343 7.084576 33 H 3.038494 3.522536 3.890546 3.874915 3.430512 34 H 3.200154 3.616441 5.002472 5.883955 5.639437 35 H 2.741851 4.021307 4.968894 5.020340 4.064570 36 H 7.287537 8.328402 9.606742 10.007800 9.164805 37 H 8.326305 9.168231 10.531891 11.147181 10.472134 38 H 10.062358 10.680508 12.066659 12.865757 12.364947 39 H 8.198414 8.280148 9.582967 10.695564 10.638791 40 H 5.936283 6.206560 7.557988 8.548069 8.358930 41 H 2.150525 1.082298 2.147181 3.405994 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166664 1.083613 44 H 2.743355 3.986071 4.912563 4.963864 4.030671 45 H 3.457080 4.471203 5.688122 6.112648 5.416164 46 H 3.348607 3.696533 4.803855 5.520245 5.293111 47 H 4.008416 4.732348 5.658979 5.992658 5.437894 48 H 2.668314 3.178563 3.940601 4.284067 3.914608 31 32 33 34 35 31 C 0.000000 32 H 6.387104 0.000000 33 H 2.975623 4.164453 0.000000 34 H 4.435081 4.943902 4.908545 0.000000 35 H 2.795153 7.125468 4.727482 3.521264 0.000000 36 H 7.803583 8.848384 8.522527 5.294939 5.201030 37 H 9.090452 8.495901 9.251823 5.689589 6.804099 38 H 11.009077 9.252707 10.899706 7.070244 8.938490 39 H 9.472694 7.448000 9.512807 5.041745 8.089532 40 H 7.147478 6.504916 7.574969 2.790715 5.628692 41 H 3.371744 5.127940 4.106751 3.184375 4.515701 42 H 3.388299 7.790156 4.636840 6.936791 6.027318 43 H 2.134360 7.878980 3.949437 6.557289 4.532509 44 H 2.796469 5.164343 2.700422 3.627728 2.583761 45 H 4.097984 4.600121 3.801250 2.521769 3.093852 46 H 4.290367 7.312733 6.170779 2.632696 3.062786 47 H 4.443584 8.541661 6.760779 3.904558 2.515623 48 H 3.114266 7.776406 5.645531 3.731953 2.484141 36 37 38 39 40 36 H 0.000000 37 H 2.306194 0.000000 38 H 4.709975 2.464870 0.000000 39 H 6.292941 4.959581 4.301173 0.000000 40 H 4.751888 4.297530 4.959422 2.479881 0.000000 41 H 8.260563 8.870271 10.178156 7.461170 5.546016 42 H 11.070013 12.230282 13.939932 11.681353 9.573549 43 H 9.652056 11.092700 13.090082 11.586812 9.265055 44 H 5.958030 7.006965 8.971782 8.262618 6.071611 45 H 4.827673 5.469894 7.274710 6.601284 4.537795 46 H 5.805250 6.863069 8.440579 6.354915 4.010020 47 H 5.388773 6.970724 8.869178 7.527246 5.132109 48 H 6.710793 8.106393 9.919712 8.072567 5.681642 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957012 2.529592 0.000000 44 H 4.479966 5.961035 4.502693 0.000000 45 H 4.552119 7.167961 6.064812 1.778415 0.000000 46 H 3.525015 6.483681 6.129879 4.755637 4.375151 47 H 4.897465 6.913621 6.022619 4.918733 4.847410 48 H 3.518072 5.187044 4.626107 4.443806 4.750876 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361369 0.0722603 0.0650453 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9200717235 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000016 0.000019 -0.000020 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 255. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1278 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2036. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2796 408. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 -0.000000042 -0.000003358 -0.000001416 2 9 -0.000001164 -0.000001362 -0.000000295 3 9 0.000001209 0.000003486 0.000001223 4 8 0.000000429 0.000001190 0.000000068 5 7 -0.000002201 0.000000404 0.000001189 6 7 -0.000002487 0.000001600 0.000001291 7 7 -0.000003072 0.000002155 0.000001973 8 7 0.000000538 -0.000000845 -0.000000682 9 7 0.000001162 0.000001223 0.000000174 10 6 -0.000003107 0.000002878 0.000002159 11 6 -0.000002782 0.000001731 0.000001759 12 6 -0.000001513 -0.000000008 0.000000439 13 6 0.000000035 -0.000000353 0.000000012 14 6 0.000000736 -0.000001047 -0.000000734 15 6 0.000002038 -0.000000914 -0.000001121 16 6 0.000000723 -0.000002103 -0.000000970 17 6 0.000000099 -0.000003155 -0.000001392 18 6 0.000000361 -0.000001780 -0.000000911 19 6 0.000001099 0.000000747 -0.000000121 20 6 0.000000596 -0.000001092 -0.000000798 21 6 0.000000083 -0.000001852 -0.000000663 22 6 0.000000163 -0.000001128 -0.000000663 23 6 0.000001012 0.000000004 -0.000000192 24 6 0.000001414 0.000000722 0.000000002 25 6 0.000001287 0.000000180 -0.000000395 26 6 0.000000224 0.000000454 0.000000195 27 6 0.000000562 0.000001794 0.000000663 28 6 0.000000918 0.000002177 0.000000593 29 6 0.000000345 0.000001443 0.000000605 30 6 -0.000000382 0.000000276 0.000000210 31 6 -0.000000302 -0.000000255 -0.000000024 32 1 -0.000003222 0.000003281 0.000002467 33 1 -0.000002919 0.000001000 0.000001248 34 1 0.000000470 0.000000641 0.000000123 35 1 0.000000246 -0.000001868 -0.000000939 36 1 -0.000000132 -0.000003798 -0.000001714 37 1 -0.000000495 -0.000002751 -0.000001071 38 1 -0.000000195 -0.000001665 -0.000000692 39 1 0.000001985 0.000001702 0.000000125 40 1 0.000001708 0.000000590 -0.000000250 41 1 0.000001060 0.000002395 0.000000749 42 1 0.000000353 0.000001886 0.000000732 43 1 -0.000000774 -0.000000365 0.000000056 44 1 -0.000002076 -0.000001001 0.000000262 45 1 -0.000001657 -0.000000688 0.000000214 46 1 0.000002686 -0.000000157 -0.000000855 47 1 0.000002678 -0.000001807 -0.000001637 48 1 0.000002302 -0.000000602 -0.000000996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003798 RMS 0.000001448 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 0.000000071 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=-3.47D-11 R=-1.57D-01 Trust test=-1.57D-01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04586 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-8.38724581D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21330455D-03 Quartic linear search produced a step of -0.58876. Iteration 1 RMS(Cart)= 0.00002385 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 0.00000 0.00000 3.27811 R2 3.24509 -0.00000 -0.00000 0.00000 -0.00000 3.24509 R3 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R4 2.53827 -0.00000 -0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 -0.00000 -0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 0.00000 0.00000 0.00000 0.00000 1.84069 R7 2.54744 -0.00000 -0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 0.00000 0.00000 0.00000 0.00000 2.54279 R9 2.73856 -0.00000 -0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R11 2.56916 -0.00000 -0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 -0.00000 -0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 -0.00000 -0.00000 0.00000 -0.00000 2.45928 R14 2.61010 0.00000 0.00000 0.00000 0.00000 2.61010 R15 2.18792 -0.00000 -0.00000 -0.00000 -0.00000 2.18792 R16 2.04213 -0.00000 -0.00000 0.00000 -0.00000 2.04213 R17 2.04379 0.00000 0.00000 -0.00000 0.00000 2.04379 R18 2.92940 0.00000 0.00000 0.00000 0.00000 2.92940 R19 2.06227 -0.00000 -0.00000 0.00000 -0.00000 2.06227 R20 2.06263 -0.00000 -0.00000 0.00000 -0.00000 2.06263 R21 2.94809 -0.00000 -0.00000 -0.00000 -0.00000 2.94809 R22 2.87996 0.00000 0.00000 0.00000 0.00000 2.87996 R23 2.89993 -0.00000 0.00000 0.00000 0.00000 2.89993 R24 2.84705 0.00000 0.00000 0.00000 0.00000 2.84705 R25 2.06562 -0.00000 0.00000 -0.00000 0.00000 2.06562 R26 2.06343 0.00000 0.00000 0.00000 0.00000 2.06343 R27 2.06373 0.00000 0.00000 -0.00000 -0.00000 2.06373 R28 2.06416 -0.00000 -0.00000 0.00000 -0.00000 2.06416 R29 2.58320 0.00000 -0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 0.00000 -0.00000 0.00000 0.00000 2.04057 R31 2.78605 0.00000 -0.00000 0.00000 -0.00000 2.78605 R32 2.71805 -0.00000 -0.00000 -0.00000 -0.00000 2.71805 R33 2.64731 0.00000 0.00000 0.00000 0.00000 2.64731 R34 2.64612 0.00000 -0.00000 0.00000 0.00000 2.64612 R35 2.61895 -0.00000 -0.00000 0.00000 -0.00000 2.61895 R36 2.04983 -0.00000 -0.00000 0.00000 -0.00000 2.04983 R37 2.64540 0.00000 0.00000 -0.00000 0.00000 2.64540 R38 2.04852 -0.00000 0.00000 0.00000 0.00000 2.04852 R39 2.64358 -0.00000 -0.00000 -0.00000 -0.00000 2.64358 R40 2.62105 0.00000 0.00000 -0.00000 0.00000 2.62105 R41 2.04872 0.00000 0.00000 -0.00000 0.00000 2.04872 R42 2.04810 -0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63477 -0.00000 -0.00000 0.00000 -0.00000 2.63477 R44 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R45 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R46 2.04525 -0.00000 -0.00000 0.00000 -0.00000 2.04525 R47 2.61831 -0.00000 -0.00000 0.00000 -0.00000 2.61831 R48 2.62919 0.00000 0.00000 -0.00000 0.00000 2.62919 R49 2.04712 0.00000 0.00000 -0.00000 0.00000 2.04712 R50 2.61669 0.00000 0.00000 -0.00000 -0.00000 2.61669 R51 2.04773 0.00000 0.00000 -0.00000 0.00000 2.04773 A1 1.56221 0.00000 0.00000 0.00000 0.00000 1.56221 A2 1.87019 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2.09026 A58 2.09188 0.00000 0.00000 -0.00000 0.00000 2.09188 A59 2.10104 -0.00000 -0.00000 -0.00000 -0.00000 2.10104 A60 2.08711 0.00000 0.00000 0.00000 0.00000 2.08711 A61 2.09303 -0.00000 -0.00000 -0.00000 -0.00000 2.09303 A62 2.10304 -0.00000 -0.00000 -0.00000 -0.00000 2.10304 A63 2.10460 -0.00000 0.00000 -0.00000 0.00000 2.10460 A64 2.08331 0.00000 0.00000 -0.00000 0.00000 2.08331 A65 2.09525 -0.00000 -0.00000 0.00000 -0.00000 2.09525 A66 2.10619 -0.00000 -0.00000 -0.00000 -0.00000 2.10619 A67 2.12969 0.00000 0.00000 0.00000 0.00000 2.12969 A68 2.04686 -0.00000 -0.00000 -0.00000 -0.00000 2.04686 A69 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A70 2.09456 -0.00000 -0.00000 -0.00000 -0.00000 2.09456 A71 2.10063 -0.00000 -0.00000 0.00000 0.00000 2.10063 A72 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 A73 2.07361 0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.14102 -0.00000 -0.00000 -0.00000 -0.00000 2.14102 A75 2.06273 0.00000 0.00000 0.00000 0.00000 2.06273 A76 2.09680 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0.00000 -3.12782 D28 0.01247 -0.00000 0.00000 -0.00000 -0.00000 0.01247 D29 3.14082 -0.00000 0.00000 -0.00000 0.00000 3.14082 D30 0.94176 -0.00000 0.00000 0.00000 0.00000 0.94176 D31 3.06948 -0.00000 0.00000 0.00000 0.00000 3.06949 D32 -1.09817 0.00000 0.00000 0.00000 0.00000 -1.09817 D33 3.06347 -0.00000 0.00000 0.00000 0.00000 3.06347 D34 -1.09199 -0.00000 0.00000 0.00000 0.00000 -1.09199 D35 1.02353 0.00000 0.00000 0.00000 0.00000 1.02354 D36 -1.11453 -0.00000 0.00000 0.00000 0.00000 -1.11453 D37 1.01319 0.00000 0.00000 0.00000 0.00000 1.01320 D38 3.12872 0.00000 0.00000 0.00000 0.00000 3.12872 D39 -1.00646 0.00000 -0.00000 -0.00000 -0.00001 -1.00647 D40 1.11665 -0.00000 -0.00000 -0.00000 -0.00001 1.11664 D41 -3.10192 0.00000 -0.00000 -0.00000 -0.00001 -3.10193 D42 -3.12331 0.00000 -0.00000 -0.00000 -0.00001 -3.12332 D43 -1.00021 -0.00000 -0.00000 -0.00000 -0.00001 -1.00021 D44 1.06441 0.00000 -0.00000 -0.00000 -0.00001 1.06441 D45 1.05575 -0.00000 -0.00000 -0.00000 -0.00001 1.05575 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-0.00000 0.00000 0.00000 0.00000 0.00408 D101 -3.11013 -0.00000 0.00000 0.00000 0.00000 -3.11013 D102 0.02546 -0.00000 -0.00000 0.00000 -0.00000 0.02546 D103 0.00023 0.00000 0.00000 -0.00000 0.00000 0.00023 D104 3.13583 0.00000 -0.00000 -0.00000 -0.00000 3.13583 D105 -0.02050 0.00000 -0.00000 -0.00000 -0.00000 -0.02050 D106 3.10838 -0.00000 -0.00000 -0.00000 -0.00000 3.10838 D107 -3.13041 -0.00000 -0.00000 0.00000 0.00000 -3.13041 D108 -0.00154 -0.00000 -0.00000 0.00000 -0.00000 -0.00154 D109 3.14065 -0.00000 -0.00000 -0.00000 -0.00000 3.14065 D110 0.00121 0.00000 0.00000 -0.00000 0.00000 0.00121 D111 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D112 -3.13437 0.00000 0.00000 0.00000 0.00000 -3.13437 D113 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D114 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D115 -0.00135 -0.00000 -0.00000 0.00000 -0.00000 -0.00135 D116 3.13938 -0.00000 -0.00000 0.00000 -0.00000 3.13938 D117 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D118 3.14050 0.00000 0.00000 -0.00000 0.00000 3.14050 D119 -3.14066 -0.00000 0.00000 0.00000 0.00000 -3.14066 D120 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D121 3.13044 0.00000 0.00000 -0.00000 -0.00000 3.13044 D122 0.00140 0.00000 0.00000 -0.00000 0.00000 0.00140 D123 -0.01003 0.00000 0.00000 -0.00000 -0.00000 -0.01003 D124 -3.13907 0.00000 0.00000 -0.00000 0.00000 -3.13907 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 0.000024 0.000004 NO Predicted change in Energy=-2.088169D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963057 7.943641 6.660936 2 9 0 -2.017625 10.800378 2.891132 3 9 0 2.343929 9.541030 -0.062674 4 8 0 1.107467 8.410669 4.434444 5 7 0 1.136150 11.165376 5.059630 6 7 0 2.178855 10.894587 5.869981 7 7 0 2.712408 12.542389 4.419272 8 7 0 -0.481841 7.355697 6.489844 9 7 0 3.710798 4.230028 12.044747 10 6 0 3.096929 11.744522 5.450727 11 6 0 1.473338 12.143695 4.199512 12 6 0 -0.086395 10.390974 5.135928 13 6 0 -0.045355 9.171866 4.179310 14 6 0 -1.329325 8.305116 4.363565 15 6 0 -1.300542 7.076322 3.444782 16 6 0 -1.461618 7.858342 5.796296 17 6 0 -2.194847 7.254262 8.033335 18 6 0 -0.875561 7.013302 7.768701 19 6 0 2.937363 4.702983 11.324601 20 6 0 0.107870 6.426483 8.697199 21 6 0 -0.142394 6.376792 10.074662 22 6 0 0.779889 5.809669 10.939793 23 6 0 1.975703 5.289843 10.430400 24 6 0 2.242074 5.342117 9.058066 25 6 0 1.310287 5.908317 8.200769 26 6 0 0.057529 9.665800 2.741241 27 6 0 1.171734 9.358328 1.961517 28 6 0 1.260270 9.850200 0.668265 29 6 0 0.278758 10.647976 0.102637 30 6 0 -0.837664 10.960975 0.871639 31 6 0 -0.925917 10.468053 2.162615 32 1 0 4.074880 11.795172 5.907725 33 1 0 0.791943 12.527178 3.452291 34 1 0 0.984172 7.984362 5.301529 35 1 0 -2.195668 8.924080 4.116271 36 1 0 -2.751500 7.048858 8.935536 37 1 0 -1.056080 6.799231 10.478826 38 1 0 0.585245 5.774272 12.005619 39 1 0 3.171139 4.938431 8.671761 40 1 0 1.505863 5.946590 7.135441 41 1 0 1.964091 8.743465 2.368313 42 1 0 0.391096 11.011748 -0.911542 43 1 0 -1.638642 11.581005 0.486652 44 1 0 -0.933315 11.037681 4.900448 45 1 0 -0.173305 10.049981 6.169144 46 1 0 -0.411217 6.478189 3.653654 47 1 0 -2.187153 6.460173 3.608852 48 1 0 -1.280120 7.382863 2.396572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823506 0.000000 3 F 8.713362 5.416095 0.000000 4 O 4.663105 4.225958 4.799023 0.000000 5 N 5.454104 3.844724 5.507742 2.824906 0.000000 6 N 5.981049 5.147122 6.087344 3.062432 1.348047 7 N 7.640972 5.267166 5.406641 4.432514 2.188793 8 N 2.555656 5.212982 7.462985 2.804200 4.379162 9 N 9.344340 12.640134 13.291528 9.064867 10.174465 10 C 7.254980 5.796689 5.984979 4.013150 2.081592 11 C 6.586399 3.962724 5.069322 3.758263 1.345588 12 C 4.073116 2.989376 5.801236 2.416402 1.449184 13 C 4.022436 2.863792 4.882559 1.404818 2.478910 14 C 2.842122 2.977943 5.883185 2.440107 3.839812 15 C 3.722881 3.832666 5.626651 2.925477 5.026486 16 C 1.734703 4.171894 7.186178 2.959714 4.269374 17 C 1.717227 6.248887 9.559035 5.019420 5.935931 18 C 2.539747 6.279884 8.836569 4.123386 5.350305 19 C 8.189419 11.526210 12.386641 8.035528 9.179148 20 C 3.984812 7.573579 9.562203 4.807002 6.061879 21 C 4.697306 8.642205 10.906868 6.124612 7.050940 22 C 6.072240 9.874928 11.722779 7.013706 7.961585 23 C 6.755949 10.156437 11.327523 6.815048 8.004493 24 C 6.293453 9.271932 10.041371 5.664029 7.149889 25 C 4.977459 7.949812 9.085676 4.526379 6.126480 26 C 5.239636 2.369810 3.620101 2.354711 2.964300 27 C 6.417349 3.621561 2.346225 2.649067 3.586780 28 C 7.575194 4.072908 1.343195 4.034811 4.585758 29 C 7.799620 3.615565 2.348954 4.945386 5.057133 30 C 6.865680 2.344451 3.607177 4.793869 4.634327 31 C 5.545943 1.353885 4.062410 3.678136 3.623682 32 H 8.058175 6.870813 6.612337 4.736134 3.122827 33 H 6.738267 3.345207 4.866284 4.243799 2.134601 34 H 4.174957 4.769774 5.748637 0.974052 3.193816 35 H 2.832925 2.247923 6.200980 3.357905 4.124845 36 H 2.453406 7.151734 10.636828 6.083255 6.861647 37 H 4.418430 8.631735 11.410554 6.619080 7.296354 38 H 6.772167 10.728958 12.764212 8.034052 8.809896 39 H 7.120608 9.731462 9.907499 5.854061 7.480877 40 H 4.917785 7.347679 8.089203 3.677743 5.628624 41 H 6.583549 4.512016 2.586519 2.261295 3.714071 42 H 8.832103 4.506323 2.587884 5.988185 6.019435 43 H 7.287405 2.556273 4.508229 5.759966 5.365104 44 H 4.097835 2.295515 6.132933 3.359039 2.079502 45 H 3.530049 3.835359 6.740256 2.708672 2.046900 46 H 4.207514 4.673682 5.548235 2.578858 5.132332 47 H 3.481080 4.402413 6.595641 3.916702 5.940373 48 H 4.618609 3.530993 4.882551 3.303010 5.218969 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470713 6.433682 0.000000 9 N 9.213628 11.324310 7.629219 0.000000 10 C 1.319479 1.359539 5.757529 10.016265 0.000000 11 C 2.201929 1.320056 5.656259 11.365741 2.088283 12 C 2.433889 3.602149 3.346995 10.005384 3.473434 13 C 3.282262 4.361566 2.971120 10.019758 4.255468 14 C 4.613239 5.856039 2.478041 10.050361 5.709918 15 C 5.706745 6.850642 3.165553 10.352503 6.719647 16 C 4.741019 6.423316 1.301393 8.886039 6.000181 17 C 6.087802 8.068884 2.308039 7.753326 7.405079 18 C 5.291405 7.393443 1.381205 6.860457 6.598343 19 C 8.286385 10.449424 6.488661 1.157800 9.171212 20 C 5.678564 7.904972 2.466499 5.386240 6.910542 21 C 6.593786 8.840131 3.731541 4.830830 7.790155 22 C 7.315497 9.569814 4.876906 3.508051 8.409578 23 C 7.228544 9.448588 5.082840 2.596128 8.229044 24 C 6.402953 8.578085 4.250881 3.509153 7.398274 25 C 5.572241 7.763799 2.869477 4.832730 6.694484 26 C 3.974790 4.258983 4.436161 11.377576 4.571690 27 C 4.318619 4.307259 5.220209 11.593871 4.644878 28 C 5.384458 4.840107 6.568735 12.923458 5.462025 29 C 6.077288 5.305166 7.225927 13.985097 6.143823 30 C 5.838426 5.262089 6.684973 13.814214 6.087941 31 C 4.854493 4.757392 5.348726 12.572534 5.350172 32 H 2.099379 2.151779 6.388389 9.748180 1.080648 33 H 3.230186 2.150226 6.131351 12.296045 3.149486 34 H 3.196844 4.953866 1.989097 8.185383 4.315646 35 H 5.108312 6.105177 3.321276 10.944460 6.143880 36 H 6.963883 8.968268 3.350659 7.705472 8.270265 37 H 6.962629 9.159889 4.068339 5.637024 8.184447 38 H 8.148820 10.386765 5.836382 3.486446 9.215153 39 H 6.656605 8.724350 4.893690 3.488568 7.530169 40 H 5.151406 7.234493 2.520585 5.648859 6.243859 41 H 4.115230 4.381578 4.989539 10.819218 4.448701 42 H 7.014190 6.012398 8.301159 14.995919 6.952479 43 H 6.635109 5.943180 7.431670 14.705201 6.862537 44 H 3.262832 3.973283 4.035717 10.906555 4.128596 45 H 2.517045 4.195413 2.730788 9.136784 3.752603 46 H 5.578991 6.864235 2.969677 9.615387 6.578056 47 H 6.621084 7.852123 3.465569 10.532032 7.696647 48 H 6.030031 6.830249 4.170475 11.310920 6.892785 11 12 13 14 15 11 C 0.000000 12 C 2.526196 0.000000 13 C 3.337454 1.550170 0.000000 14 C 4.755683 2.547985 1.560060 0.000000 15 C 5.826002 3.914211 2.550752 1.534577 0.000000 16 C 5.433961 2.956612 2.519085 1.506594 2.483368 17 C 7.215284 4.762300 4.811552 3.914158 4.678275 18 C 6.676629 4.354647 4.269938 3.670101 4.345211 19 C 10.405501 8.932862 8.939950 8.923901 9.256571 20 C 7.401365 5.332690 5.288850 4.937123 5.476660 21 C 8.389585 6.364581 6.525108 6.143604 6.766532 22 C 9.275351 7.444707 7.595362 7.343216 7.880849 23 C 9.276401 7.635785 7.630918 7.538008 7.919857 24 C 8.393924 6.804109 6.610717 6.600955 6.860507 25 C 7.410572 5.606977 5.353565 5.237971 5.549781 26 C 3.204845 2.506216 1.524008 2.531158 3.007445 27 C 3.585785 3.567370 2.536667 3.624139 3.676924 28 C 4.216067 4.697441 3.806866 4.769542 4.686278 29 C 4.522010 5.053059 4.347782 5.121565 5.140120 30 C 4.220698 4.367318 3.843092 4.414620 4.682505 31 C 3.565550 3.090522 2.553928 3.112107 3.645289 32 H 3.131690 4.459109 5.181263 6.615917 7.564972 33 H 1.081526 2.858229 3.533800 4.812069 5.838697 34 H 4.330563 2.639189 1.931183 2.516929 3.080904 35 H 4.882054 2.764148 2.165461 1.093078 2.160175 36 H 8.138584 5.719227 5.869589 4.950120 5.679297 37 H 8.625023 6.510566 6.806972 6.303869 7.043743 38 H 10.114028 8.304077 8.555256 8.274765 8.862248 39 H 8.648663 7.269379 6.960598 7.081617 7.203319 40 H 6.857467 5.126977 4.641917 4.613484 4.772123 41 H 3.893031 3.818176 2.738816 3.875535 3.820469 42 H 5.345599 6.097971 5.430693 6.173529 6.109564 43 H 4.877127 5.043948 4.688095 5.085035 5.399724 44 H 2.739809 1.091309 2.188556 2.812824 4.236294 45 H 3.312782 1.091497 2.178737 2.764245 4.187536 46 H 5.995620 4.196729 2.768766 2.164384 1.091919 47 H 6.786052 4.711300 3.502286 2.170087 1.092080 48 H 5.787714 4.240022 2.811287 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737537 6.609163 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228441 0.000000 21 C 4.715905 3.024820 2.502026 3.721409 1.400894 22 C 5.973021 4.402658 3.774264 2.455102 2.421011 23 C 6.315638 5.195994 4.264347 1.438328 2.790114 24 C 5.539664 4.938891 3.764966 2.455422 2.420930 25 C 4.155424 3.758400 2.487088 3.722705 1.400266 26 C 3.861098 6.236584 5.760362 10.324586 6.780056 27 C 4.887743 7.254511 6.588927 10.604575 7.422731 28 C 6.137823 8.539378 7.938889 11.952572 8.804183 29 C 6.574855 8.973961 8.562234 12.974728 9.576883 30 C 5.853879 8.177503 7.947014 12.754517 9.093682 31 C 4.505686 6.812047 6.585290 11.493604 7.752663 32 H 6.794400 8.027924 7.129964 8.996424 7.234719 33 H 5.689545 7.596744 7.198250 11.304606 8.074373 34 H 2.498513 4.254641 3.238596 7.131605 3.837378 35 H 2.120639 4.258131 4.328279 9.804370 5.703436 36 H 3.489110 1.079825 2.209506 6.601055 2.936010 37 H 4.817911 2.735740 2.724553 4.588809 2.160536 38 H 6.862120 5.069351 4.649797 2.672808 3.405716 39 H 6.185193 5.879155 4.636419 2.673509 3.405666 40 H 3.775453 4.026347 2.685158 4.598349 2.150295 41 H 4.926459 7.183799 6.342025 9.873593 6.990620 42 H 7.640132 10.040748 9.640468 14.000256 10.650483 43 H 6.487054 8.716793 8.629858 13.627477 9.850507 44 H 3.345123 5.071558 4.942251 9.817346 6.063212 45 H 2.569445 3.921464 3.503308 8.052662 4.427172 46 H 2.756642 4.792205 4.175592 8.556153 5.070451 47 H 2.695587 4.495185 4.396655 9.427680 5.582074 48 H 3.437607 5.711949 5.400002 10.231257 6.522200 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428474 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039690 9.088884 9.052710 7.960450 6.744964 27 C 8.742975 9.662089 9.429788 8.224147 7.130921 28 C 10.124837 11.048119 10.798517 9.574733 8.501738 29 C 10.856411 11.878732 11.758056 10.592755 9.439712 30 C 10.305036 11.424542 11.465020 10.395862 9.157467 31 C 8.941633 10.082121 10.177893 9.157436 7.889937 32 H 8.031663 8.485572 8.196368 7.411191 6.896093 33 H 9.086035 10.059213 10.122959 9.227822 8.162478 34 H 5.161030 6.046572 5.877829 4.761864 3.580769 35 H 6.797575 8.069321 8.395013 7.546214 6.170062 36 H 2.925187 4.245391 5.260723 5.278614 4.282387 37 H 1.084724 2.136002 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332241 9.136726 8.770683 7.509943 6.517904 42 H 11.935833 12.948627 12.801985 11.617397 10.484471 43 H 11.011472 12.183011 12.309359 11.289500 10.019140 44 H 7.008704 8.169508 8.490017 7.733585 6.498942 45 H 5.361561 6.453519 6.740582 6.028591 4.845815 46 H 6.427432 7.413061 7.282433 6.126849 4.895363 47 H 6.781939 7.935313 8.076668 7.110699 5.798477 48 H 7.826856 8.927777 8.917596 7.806792 6.524814 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540754 5.471657 6.257546 7.030337 7.084571 33 H 3.038492 3.522536 3.890545 3.874911 3.430506 34 H 3.200153 3.616441 5.002471 5.883955 5.639437 35 H 2.741853 4.021310 4.968899 5.020345 4.064573 36 H 7.287546 8.328407 9.606747 10.007808 9.164817 37 H 8.326318 9.168243 10.531903 11.147193 10.472147 38 H 10.062364 10.680515 12.066666 12.865764 12.364953 39 H 8.198394 8.280126 9.582945 10.695543 10.638771 40 H 5.936261 6.206536 7.557966 8.548049 8.358911 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166664 1.083613 44 H 2.743356 3.986072 4.912565 4.963867 4.030674 45 H 3.457080 4.471201 5.688121 6.112648 5.416165 46 H 3.348595 3.696520 4.803839 5.520227 5.293094 47 H 4.008416 4.732350 5.658981 5.992658 5.437893 48 H 2.668315 3.178571 3.940606 4.284063 3.914597 31 32 33 34 35 31 C 0.000000 32 H 6.387101 0.000000 33 H 2.975618 4.164453 0.000000 34 H 4.435081 4.943908 4.908545 0.000000 35 H 2.795155 7.125466 4.727474 3.521263 0.000000 36 H 7.803596 8.848425 8.522556 5.294944 5.201031 37 H 9.090465 8.495949 9.251852 5.689601 6.804098 38 H 11.009083 9.252735 10.899719 7.070251 8.938488 39 H 9.472674 7.447923 9.512756 5.041724 8.089530 40 H 7.147459 6.504849 7.574920 2.790683 5.628691 41 H 3.371744 5.127941 4.106753 3.184374 4.515703 42 H 3.388299 7.790149 4.636836 6.936790 6.027322 43 H 2.134360 7.878974 3.949430 6.557289 4.532512 44 H 2.796472 5.164342 2.700421 3.627724 2.583753 45 H 4.097985 4.600121 3.801250 2.521763 3.093848 46 H 4.290352 7.312743 6.170770 2.632710 3.062786 47 H 4.443582 8.541668 6.760775 3.904564 2.515628 48 H 3.114256 7.776419 5.645525 3.731970 2.484138 36 37 38 39 40 36 H 0.000000 37 H 2.306189 0.000000 38 H 4.709973 2.464870 0.000000 39 H 6.292943 4.959580 4.301173 0.000000 40 H 4.751892 4.297531 4.959422 2.479881 0.000000 41 H 8.260564 8.870282 10.178162 7.461146 5.545989 42 H 11.070021 12.230294 13.939939 11.681332 9.573529 43 H 9.652070 11.092713 13.090088 11.586793 9.265038 44 H 5.958057 7.006984 8.971786 8.262578 6.071572 45 H 4.827707 5.469920 7.274718 6.601237 4.537747 46 H 5.805245 6.863081 8.440601 6.354960 4.010066 47 H 5.388748 6.970712 8.869179 7.527286 5.132150 48 H 6.710781 8.106396 9.919724 8.072605 5.681678 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529593 0.000000 44 H 4.479966 5.961037 4.502697 0.000000 45 H 4.552116 7.167961 6.064814 1.778415 0.000000 46 H 3.525006 6.483662 6.129862 4.755633 4.375155 47 H 4.897468 6.913622 6.022617 4.918731 4.847412 48 H 3.518088 5.187040 4.626092 4.443800 4.750880 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361364 0.0722605 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9198654675 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000020 0.000013 -0.000013 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000018 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1838. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 1278 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1838. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1278 224. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 A.U. after 2 cycles NFock= 2 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 -0.000000016 -0.000003375 -0.000001468 2 9 -0.000001083 -0.000001363 -0.000000287 3 9 0.000001346 0.000003414 0.000001097 4 8 0.000000517 0.000001048 0.000000262 5 7 -0.000002289 0.000000831 0.000001127 6 7 -0.000002393 0.000001580 0.000001367 7 7 -0.000003136 0.000002482 0.000002168 8 7 0.000000635 -0.000000996 -0.000000692 9 7 0.000001234 0.000001267 0.000000203 10 6 -0.000002923 0.000002571 0.000002035 11 6 -0.000002865 0.000001385 0.000001599 12 6 -0.000001631 -0.000000280 0.000000352 13 6 -0.000000030 0.000000032 -0.000000044 14 6 0.000000660 -0.000001166 -0.000000763 15 6 0.000002192 -0.000000931 -0.000001114 16 6 0.000000631 -0.000001766 -0.000000887 17 6 0.000000101 -0.000003131 -0.000001453 18 6 0.000000338 -0.000001742 -0.000000925 19 6 0.000000953 0.000000730 -0.000000189 20 6 0.000000588 -0.000001149 -0.000000746 21 6 0.000000082 -0.000001818 -0.000000695 22 6 0.000000318 -0.000001224 -0.000000639 23 6 0.000000945 0.000000081 -0.000000156 24 6 0.000001460 0.000000734 0.000000016 25 6 0.000001301 0.000000109 -0.000000389 26 6 0.000000150 0.000000459 0.000000210 27 6 0.000000571 0.000001796 0.000000621 28 6 0.000000723 0.000002227 0.000000835 29 6 0.000000350 0.000001462 0.000000565 30 6 -0.000000366 0.000000309 0.000000158 31 6 -0.000000302 -0.000000309 0.000000095 32 1 -0.000003189 0.000003292 0.000002475 33 1 -0.000002876 0.000001022 0.000001333 34 1 0.000000538 0.000000630 0.000000103 35 1 0.000000160 -0.000001971 -0.000000928 36 1 -0.000000097 -0.000003830 -0.000001730 37 1 -0.000000514 -0.000002743 -0.000001076 38 1 -0.000000206 -0.000001647 -0.000000729 39 1 0.000001971 0.000001716 0.000000121 40 1 0.000001690 0.000000605 -0.000000254 41 1 0.000001048 0.000002382 0.000000706 42 1 0.000000337 0.000001894 0.000000737 43 1 -0.000000766 -0.000000351 0.000000051 44 1 -0.000002056 -0.000001010 0.000000232 45 1 -0.000001682 -0.000000684 0.000000195 46 1 0.000002620 -0.000000172 -0.000000876 47 1 0.000002644 -0.000001797 -0.000001649 48 1 0.000002315 -0.000000604 -0.000000975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003830 RMS 0.000001444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000283 RMS 0.000000066 Search for a local minimum. Step number 189 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 189 DE= -1.41D-11 DEPred=-2.09D-11 R= 6.75D-01 Trust test= 6.75D-01 RLast= 8.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04585 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-1.03271820D-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= 2.21330450D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003395 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 0.00000 0.00000 3.27812 R2 3.24509 -0.00000 0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R4 2.53827 0.00000 0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 -0.00000 0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 -0.00000 0.00000 0.00000 0.00000 1.84069 R7 2.54744 -0.00000 0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 -0.00000 0.00000 0.00000 0.00000 2.54279 R9 2.73856 0.00000 0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R11 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 -0.00000 0.00000 -0.00000 -0.00000 2.45928 R14 2.61010 0.00000 0.00000 0.00000 0.00000 2.61010 R15 2.18792 0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 R17 2.04379 0.00000 0.00000 0.00000 0.00000 2.04379 R18 2.92940 -0.00000 0.00000 0.00000 0.00000 2.92940 R19 2.06227 -0.00000 0.00000 -0.00000 -0.00000 2.06227 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.94809 -0.00000 0.00000 -0.00000 -0.00000 2.94808 R22 2.87996 -0.00000 0.00000 0.00000 0.00000 2.87996 R23 2.89993 0.00000 0.00000 0.00000 0.00000 2.89993 R24 2.84705 0.00000 0.00000 0.00000 0.00000 2.84705 R25 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 R26 2.06343 0.00000 0.00000 0.00000 0.00000 2.06343 R27 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R28 2.06416 -0.00000 0.00000 -0.00000 -0.00000 2.06416 R29 2.58320 -0.00000 0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 0.00000 0.00000 0.00000 0.00000 2.78605 R32 2.71805 -0.00000 0.00000 -0.00000 -0.00000 2.71805 R33 2.64731 0.00000 0.00000 0.00000 0.00000 2.64731 R34 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R35 2.61895 -0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04983 0.00000 0.00000 -0.00000 -0.00000 2.04983 R37 2.64540 -0.00000 0.00000 -0.00000 -0.00000 2.64540 R38 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 R39 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R40 2.62105 0.00000 0.00000 0.00000 0.00000 2.62105 R41 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63477 -0.00000 0.00000 -0.00000 -0.00000 2.63477 R44 2.63587 -0.00000 0.00000 0.00000 0.00000 2.63587 R45 2.62003 -0.00000 0.00000 0.00000 0.00000 2.62003 R46 2.04525 -0.00000 0.00000 -0.00000 -0.00000 2.04525 R47 2.61831 -0.00000 0.00000 -0.00000 -0.00000 2.61831 R48 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61669 0.00000 0.00000 0.00000 0.00000 2.61670 R51 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 A1 1.56221 0.00000 0.00000 -0.00000 -0.00000 1.56221 A2 1.87019 -0.00000 0.00000 -0.00000 -0.00000 1.87019 A3 1.91396 -0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11010 -0.00000 0.00000 0.00000 0.00000 2.11010 A5 2.25696 0.00000 0.00000 -0.00000 -0.00000 2.25696 A6 1.79034 0.00000 0.00000 0.00000 0.00000 1.79034 A7 1.78701 -0.00000 0.00000 -0.00000 -0.00000 1.78701 A8 1.95473 -0.00000 0.00000 0.00000 0.00000 1.95474 A9 2.00678 -0.00000 0.00000 0.00000 0.00000 2.00678 A10 2.12408 0.00000 0.00000 -0.00000 -0.00000 2.12408 A11 2.15231 0.00000 0.00000 0.00000 0.00000 2.15231 A12 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.14307 -0.00000 0.00000 -0.00000 -0.00000 2.14307 A14 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94488 -0.00000 0.00000 0.00000 0.00000 1.94488 A16 1.90357 0.00000 0.00000 -0.00000 -0.00000 1.90357 A17 1.85871 0.00000 0.00000 -0.00000 -0.00000 1.85871 A18 1.93203 0.00000 0.00000 0.00000 0.00000 1.93203 A19 1.91832 -0.00000 0.00000 -0.00000 -0.00000 1.91832 A20 1.90455 -0.00000 0.00000 0.00000 0.00000 1.90455 A21 1.91323 -0.00000 0.00000 0.00000 0.00000 1.91323 A22 1.93146 -0.00000 0.00000 0.00000 0.00000 1.93146 A23 1.86668 0.00000 0.00000 -0.00000 -0.00000 1.86668 A24 1.92012 0.00000 0.00000 -0.00000 -0.00000 1.92012 A25 1.90626 0.00000 0.00000 0.00000 0.00000 1.90626 A26 1.92525 -0.00000 0.00000 -0.00000 -0.00000 1.92525 A27 1.93770 -0.00000 0.00000 0.00000 0.00000 1.93770 A28 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A29 1.88702 0.00000 0.00000 -0.00000 -0.00000 1.88702 A30 1.91087 0.00000 0.00000 -0.00000 -0.00000 1.91087 A31 1.91011 0.00000 0.00000 -0.00000 -0.00000 1.91011 A32 1.88964 -0.00000 0.00000 -0.00000 -0.00000 1.88964 A33 1.91705 -0.00000 0.00000 -0.00000 -0.00000 1.91705 A34 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A35 1.92856 -0.00000 0.00000 0.00000 0.00000 1.92856 A36 1.90015 -0.00000 0.00000 0.00000 0.00000 1.90015 A37 1.89871 0.00000 0.00000 0.00000 0.00000 1.89871 A38 1.89408 -0.00000 0.00000 -0.00000 -0.00000 1.89408 A39 1.98777 -0.00000 0.00000 -0.00000 -0.00000 1.98777 A40 2.13580 -0.00000 0.00000 -0.00000 -0.00000 2.13580 A41 2.15943 0.00000 0.00000 0.00000 0.00000 2.15944 A42 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A43 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11003 A44 2.24687 0.00000 0.00000 0.00000 0.00000 2.24687 A45 1.99397 0.00000 0.00000 -0.00000 -0.00000 1.99397 A46 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A47 2.20435 -0.00000 0.00000 0.00000 0.00000 2.20435 A48 2.11087 -0.00000 0.00000 -0.00000 -0.00000 2.11087 A49 2.09071 0.00000 0.00000 0.00000 0.00000 2.09072 A50 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08159 A51 2.10532 0.00000 0.00000 0.00000 0.00000 2.10532 A52 2.09789 -0.00000 0.00000 0.00000 0.00000 2.09789 A53 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A54 2.08665 0.00000 0.00000 0.00000 0.00000 2.08665 A55 2.10323 -0.00000 0.00000 -0.00000 -0.00000 2.10323 A56 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A57 2.09026 -0.00000 0.00000 -0.00000 -0.00000 2.09026 A58 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A59 2.10104 0.00000 0.00000 -0.00000 -0.00000 2.10104 A60 2.08711 0.00000 0.00000 0.00000 0.00000 2.08712 A61 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A62 2.10304 -0.00000 0.00000 -0.00000 -0.00000 2.10304 A63 2.10460 -0.00000 0.00000 0.00000 0.00000 2.10460 A64 2.08331 0.00000 0.00000 0.00000 0.00000 2.08331 A65 2.09525 0.00000 0.00000 -0.00000 -0.00000 2.09525 A66 2.10619 -0.00000 0.00000 -0.00000 -0.00000 2.10619 A67 2.12969 0.00000 0.00000 0.00000 0.00000 2.12969 A68 2.04686 -0.00000 0.00000 -0.00000 -0.00000 2.04686 A69 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A70 2.09456 -0.00000 0.00000 -0.00000 -0.00000 2.09456 A71 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A72 2.06855 -0.00000 0.00000 0.00000 0.00000 2.06855 A73 2.07361 -0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.14102 0.00000 0.00000 -0.00000 -0.00000 2.14102 A75 2.06273 -0.00000 0.00000 0.00000 0.00000 2.06273 A76 2.09680 0.00000 0.00000 0.00000 0.00000 2.09680 A77 2.12366 -0.00000 0.00000 -0.00000 -0.00000 2.12366 A78 2.07872 -0.00000 0.00000 -0.00000 -0.00000 2.07872 A79 2.12408 0.00000 0.00000 -0.00000 -0.00000 2.12408 A80 2.08038 0.00000 0.00000 0.00000 0.00000 2.08038 A81 2.07886 0.00000 0.00000 0.00000 0.00000 2.07886 A82 2.05521 -0.00000 0.00000 -0.00000 -0.00000 2.05521 A83 2.14905 0.00000 0.00000 0.00000 0.00000 2.14905 A84 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 A85 3.14239 -0.00000 0.00000 -0.00000 -0.00000 3.14239 D1 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D2 3.12118 -0.00000 0.00000 -0.00001 -0.00001 3.12117 D3 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D4 -3.11190 -0.00000 0.00000 -0.00000 -0.00000 -3.11191 D5 1.22209 0.00000 0.00000 -0.00001 -0.00001 1.22208 D6 -0.89883 -0.00000 0.00000 -0.00001 -0.00001 -0.89884 D7 -2.99642 0.00000 0.00000 -0.00001 -0.00001 -2.99643 D8 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00661 D9 3.08373 -0.00000 0.00000 0.00000 0.00000 3.08373 D10 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D11 3.14142 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0.00000 0.00000 0.00000 0.00023 D104 3.13583 0.00000 0.00000 0.00000 0.00000 3.13583 D105 -0.02050 0.00000 0.00000 -0.00000 -0.00000 -0.02050 D106 3.10838 -0.00000 0.00000 -0.00000 -0.00000 3.10838 D107 -3.13041 0.00000 0.00000 -0.00000 -0.00000 -3.13041 D108 -0.00154 -0.00000 0.00000 -0.00000 -0.00000 -0.00154 D109 3.14065 0.00000 0.00000 0.00000 0.00000 3.14065 D110 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D111 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D112 -3.13437 -0.00000 0.00000 0.00000 0.00000 -3.13437 D113 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D114 -0.00006 -0.00000 0.00000 -0.00000 -0.00000 -0.00006 D115 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D116 3.13938 -0.00000 0.00000 -0.00000 -0.00000 3.13938 D117 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D118 3.14050 -0.00000 0.00000 0.00000 0.00000 3.14050 D119 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D120 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D121 3.13044 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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=-2.369199D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963073 7.943595 6.660919 2 9 0 -2.017613 10.800403 2.891152 3 9 0 2.343907 9.541019 -0.062688 4 8 0 1.107461 8.410647 4.434429 5 7 0 1.136172 11.165353 5.059631 6 7 0 2.178883 10.894551 5.869970 7 7 0 2.712431 12.542364 4.419272 8 7 0 -0.481845 7.355702 6.489844 9 7 0 3.710812 4.230098 12.044773 10 6 0 3.096957 11.744486 5.450716 11 6 0 1.473356 12.143679 4.199520 12 6 0 -0.086377 10.390959 5.135935 13 6 0 -0.045355 9.171858 4.179308 14 6 0 -1.329333 8.305119 4.363563 15 6 0 -1.300568 7.076332 3.444770 16 6 0 -1.461625 7.858334 5.796291 17 6 0 -2.194863 7.254217 8.033317 18 6 0 -0.875569 7.013286 7.768695 19 6 0 2.937374 4.703037 11.324619 20 6 0 0.107866 6.426483 8.697198 21 6 0 -0.142417 6.376764 10.074656 22 6 0 0.779870 5.809659 10.939793 23 6 0 1.975709 5.289878 10.430411 24 6 0 2.242099 5.342178 9.058082 25 6 0 1.310307 5.908360 8.200779 26 6 0 0.057526 9.665801 2.741241 27 6 0 1.171722 9.358318 1.961508 28 6 0 1.260258 9.850198 0.668259 29 6 0 0.278753 10.647992 0.102643 30 6 0 -0.837661 10.961001 0.871653 31 6 0 -0.925913 10.468069 2.162627 32 1 0 4.074913 11.795126 5.907704 33 1 0 0.791956 12.527173 3.452309 34 1 0 0.984168 7.984343 5.301516 35 1 0 -2.195670 8.924094 4.116279 36 1 0 -2.751521 7.048795 8.935512 37 1 0 -1.056122 6.799169 10.478813 38 1 0 0.585212 5.774241 12.005615 39 1 0 3.171182 4.938527 8.671785 40 1 0 1.505898 5.946654 7.135454 41 1 0 1.964073 8.743443 2.368295 42 1 0 0.391089 11.011769 -0.911535 43 1 0 -1.638633 11.581044 0.486676 44 1 0 -0.933296 11.037673 4.900468 45 1 0 -0.173280 10.049958 6.169149 46 1 0 -0.411248 6.478189 3.653632 47 1 0 -2.187184 6.460190 3.608841 48 1 0 -1.280150 7.382881 2.396562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823525 0.000000 3 F 8.713363 5.416095 0.000000 4 O 4.663115 4.225959 4.799021 0.000000 5 N 5.454141 3.844717 5.507744 2.824909 0.000000 6 N 5.981091 5.147116 6.087340 3.062434 1.348047 7 N 7.641008 5.267153 5.406648 4.432522 2.188793 8 N 2.555656 5.212978 7.462986 2.804199 4.379147 9 N 9.344340 12.640116 13.291535 9.064864 10.174416 10 C 7.255021 5.796679 5.984979 4.013156 2.081592 11 C 6.586432 3.962712 5.069331 3.758270 1.345588 12 C 4.073149 2.989376 5.801238 2.416402 1.449184 13 C 4.022450 2.863793 4.882559 1.404818 2.478911 14 C 2.842120 2.977947 5.883183 2.440107 3.839812 15 C 3.722859 3.832670 5.626646 2.925478 5.026487 16 C 1.734704 4.171898 7.186177 2.959716 4.269378 17 C 1.717227 6.248898 9.559038 5.019429 5.935957 18 C 2.539747 6.279884 8.836573 4.123391 5.350307 19 C 8.189419 11.526193 12.386647 8.035525 9.179103 20 C 3.984813 7.573573 9.562208 4.807005 6.061864 21 C 4.697304 8.642204 10.906881 6.124625 7.050947 22 C 6.072238 9.874922 11.722792 7.013716 7.961578 23 C 6.755950 10.156424 11.327528 6.815046 8.004456 24 C 6.293455 9.271914 10.041368 5.664015 7.149829 25 C 4.977461 7.949797 9.085671 4.526364 6.126427 26 C 5.239645 2.369810 3.620100 2.354710 2.964299 27 C 6.417354 3.621561 2.346225 2.649066 3.586782 28 C 7.575198 4.072908 1.343195 4.034810 4.585758 29 C 7.799627 3.615565 2.348954 4.945386 5.057129 30 C 6.865690 2.344451 3.607177 4.793869 4.634321 31 C 5.545956 1.353885 4.062410 3.678136 3.623676 32 H 8.058218 6.870804 6.612335 4.736139 3.122826 33 H 6.738294 3.345192 4.866300 4.243806 2.134601 34 H 4.174967 4.769774 5.748636 0.974052 3.193812 35 H 2.832927 2.247927 6.200978 3.357905 4.124842 36 H 2.453405 7.151746 10.636831 6.083266 6.861680 37 H 4.418426 8.631741 11.410573 6.619103 7.296386 38 H 6.772164 10.728954 12.764230 8.034068 8.809900 39 H 7.120611 9.731439 9.907489 5.854037 7.480794 40 H 4.917790 7.347661 8.089188 3.677710 5.628549 41 H 6.583551 4.512016 2.586519 2.261293 3.714076 42 H 8.832109 4.506323 2.587884 5.988184 6.019431 43 H 7.287417 2.556273 4.508229 5.759965 5.365096 44 H 4.097866 2.295516 6.132940 3.359040 2.079502 45 H 3.530092 3.835362 6.740255 2.708669 2.046900 46 H 4.207493 4.673684 5.548229 2.578858 5.132333 47 H 3.481045 4.402418 6.595637 3.916703 5.940374 48 H 4.618589 3.530995 4.882547 3.303012 5.218969 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470701 6.433672 0.000000 9 N 9.213573 11.324257 7.629220 0.000000 10 C 1.319479 1.359539 5.757520 10.016208 0.000000 11 C 2.201929 1.320056 5.656246 11.365692 2.088283 12 C 2.433889 3.602149 3.346977 10.005343 3.473434 13 C 3.282262 4.361569 2.971115 10.019746 4.255470 14 C 4.613241 5.856040 2.478043 10.050365 5.709920 15 C 5.706747 6.850644 3.165569 10.352536 6.719651 16 C 4.741027 6.423322 1.301393 8.886040 6.000189 17 C 6.087837 8.068914 2.308038 7.753326 7.405114 18 C 5.291413 7.393449 1.381205 6.860457 6.598352 19 C 8.286335 10.449376 6.488662 1.157800 9.171161 20 C 5.678553 7.904961 2.466499 5.386240 6.910533 21 C 6.593801 8.840144 3.731543 4.830829 7.790174 22 C 7.315496 9.569813 4.876907 3.508049 8.409580 23 C 7.228504 9.448551 5.082841 2.596127 8.229005 24 C 6.402882 8.578021 4.250881 3.509154 7.398203 25 C 5.572180 7.763746 2.869477 4.832730 6.694425 26 C 3.974786 4.258982 4.436158 11.377568 4.571688 27 C 4.318617 4.307265 5.220209 11.593871 4.644879 28 C 5.384453 4.840109 6.568735 12.923459 5.462022 29 C 6.077281 5.305160 7.225927 13.985094 6.143814 30 C 5.838418 5.262078 6.684972 13.814205 6.087930 31 C 4.854486 4.757383 5.348723 12.572522 5.350164 32 H 2.099379 2.151779 6.388382 9.748119 1.080648 33 H 3.230186 2.150226 6.131337 12.295999 3.149486 34 H 3.196841 4.953868 1.989097 8.185380 4.315647 35 H 5.108311 6.105173 3.321274 10.944457 6.143878 36 H 6.963926 8.968305 3.350659 7.705473 8.270309 37 H 6.962675 9.159931 4.068341 5.637022 8.184497 38 H 8.148835 10.386778 5.836383 3.486443 9.215172 39 H 6.656504 8.724257 4.893690 3.488570 7.530065 40 H 5.151315 7.234415 2.520585 5.648860 6.243770 41 H 4.115232 4.381592 4.989539 10.819223 4.448708 42 H 7.014182 6.012391 8.301159 14.995917 6.952469 43 H 6.635100 5.943165 7.431669 14.705188 6.862523 44 H 3.262832 3.973282 4.035696 10.906507 4.128595 45 H 2.517045 4.195413 2.730764 9.136733 3.752602 46 H 5.578994 6.864240 2.969698 9.615432 6.578061 47 H 6.621087 7.852125 3.465588 10.532075 7.696651 48 H 6.030032 6.830251 4.170490 11.310955 6.892787 11 12 13 14 15 11 C 0.000000 12 C 2.526196 0.000000 13 C 3.337456 1.550170 0.000000 14 C 4.755682 2.547984 1.560059 0.000000 15 C 5.826003 3.914212 2.550752 1.534577 0.000000 16 C 5.433965 2.956614 2.519087 1.506595 2.483368 17 C 7.215309 4.762320 4.811561 3.914158 4.678266 18 C 6.676630 4.354644 4.269940 3.670103 4.345218 19 C 10.405457 8.932824 8.939938 8.923904 9.256602 20 C 7.401351 5.332673 5.288846 4.937125 5.476676 21 C 8.389592 6.364579 6.525113 6.143607 6.766542 22 C 9.275345 7.444694 7.595363 7.343219 7.880866 23 C 9.276365 7.635752 7.630908 7.538012 7.919885 24 C 8.393867 6.804060 6.610698 6.600958 6.860542 25 C 7.410523 5.606932 5.353547 5.237974 5.549814 26 C 3.204846 2.506217 1.524008 2.531158 3.007445 27 C 3.585793 3.567372 2.536667 3.624137 3.676921 28 C 4.216072 4.697443 3.806866 4.769541 4.686275 29 C 4.522008 5.053060 4.347782 5.121565 5.140119 30 C 4.220690 4.367319 3.843092 4.414621 4.682507 31 C 3.565543 3.090522 2.553928 3.112109 3.645291 32 H 3.131690 4.459109 5.181265 6.615920 7.564976 33 H 1.081526 2.858229 3.533802 4.812067 5.838697 34 H 4.330563 2.639183 1.931181 2.516931 3.080911 35 H 4.882050 2.764147 2.165460 1.093078 2.160176 36 H 8.138615 5.719252 5.869600 4.950120 5.679284 37 H 8.625055 6.510585 6.806987 6.303872 7.043744 38 H 10.114033 8.304073 8.555262 8.274768 8.862261 39 H 8.648583 7.269315 6.960571 7.081620 7.203362 40 H 6.857397 5.126916 4.641888 4.613488 4.772166 41 H 3.893044 3.818178 2.738815 3.875531 3.820463 42 H 5.345596 6.097972 5.430694 6.173529 6.109564 43 H 4.877115 5.043948 4.688096 5.085037 5.399726 44 H 2.739808 1.091309 2.188556 2.812821 4.236292 45 H 3.312781 1.091497 2.178737 2.764246 4.187537 46 H 5.995623 4.196728 2.768765 2.164383 1.091919 47 H 6.786052 4.711301 3.502286 2.170088 1.092080 48 H 5.787715 4.240022 2.811287 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430408 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737538 6.609163 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715906 3.024818 2.502025 3.721408 1.400894 22 C 5.973021 4.402657 3.774264 2.455101 2.421011 23 C 6.315639 5.195994 4.264347 1.438328 2.790114 24 C 5.539665 4.938893 3.764967 2.455422 2.420930 25 C 4.155425 3.758402 2.487089 3.722705 1.400266 26 C 3.861099 6.236591 5.760364 10.324578 6.780054 27 C 4.887743 7.254516 6.588929 10.604575 7.422733 28 C 6.137824 8.539383 7.938892 11.952572 8.804186 29 C 6.574856 8.973967 8.562236 12.974725 9.576884 30 C 5.853882 8.177510 7.947016 12.754508 9.093680 31 C 4.505688 6.812055 6.585291 11.493593 7.752660 32 H 6.794409 8.027963 7.129976 8.996370 7.234713 33 H 5.689546 7.596762 7.198248 11.304564 8.074358 34 H 2.498516 4.254652 3.238602 7.131602 3.837380 35 H 2.120639 4.258131 4.328278 9.804367 5.703434 36 H 3.489111 1.079825 2.209507 6.601056 2.936011 37 H 4.817911 2.735735 2.724552 4.588808 2.160536 38 H 6.862120 5.069349 4.649797 2.672807 3.405716 39 H 6.185194 5.879158 4.636420 2.673509 3.405666 40 H 3.775456 4.026352 2.685160 4.598348 2.150296 41 H 4.926457 7.183803 6.342028 9.873597 6.990623 42 H 7.640133 10.040753 9.640471 14.000254 10.650484 43 H 6.487058 8.716801 8.629860 13.627466 9.850504 44 H 3.345121 5.071572 4.942241 9.817301 6.063188 45 H 2.569450 3.921491 3.503303 8.052614 4.427149 46 H 2.756642 4.792196 4.175603 8.556194 5.070474 47 H 2.695585 4.495167 4.396661 9.427719 5.582093 48 H 3.437607 5.711940 5.400009 10.231288 6.522215 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791004 2.428474 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039696 9.088887 9.052705 7.960436 6.744951 27 C 8.742986 9.662098 9.429789 8.224138 7.130912 28 C 10.124848 11.048128 10.798518 9.574726 8.501731 29 C 10.856418 11.878738 11.758054 10.592746 9.439704 30 C 10.305040 11.424543 11.465014 10.395850 9.157457 31 C 8.941636 10.082120 10.177885 9.157421 7.889924 32 H 8.031687 8.485579 8.196328 7.411115 6.896031 33 H 9.086037 10.059203 10.122925 9.227771 8.162434 34 H 5.161043 6.046582 5.877827 4.761849 3.580753 35 H 6.797573 8.069318 8.395010 7.546213 6.170062 36 H 2.925184 4.245389 5.260725 5.278618 4.282391 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408798 3.875633 39 H 3.875114 3.408974 2.155311 1.084138 2.150646 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332255 9.136739 8.770687 7.509936 6.517896 42 H 11.935841 12.948632 12.801984 11.617390 10.484464 43 H 11.011474 12.183009 12.309350 11.289487 10.019130 44 H 7.008694 8.169487 8.489978 7.733534 6.498896 45 H 5.361557 6.453501 6.740539 6.028530 4.845758 46 H 6.427449 7.413085 7.282470 6.126895 4.895405 47 H 6.781946 7.935330 8.076702 7.110747 5.798521 48 H 7.826866 8.927794 8.917623 7.806827 6.524845 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791772 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540751 5.471656 6.257541 7.030326 7.084558 33 H 3.038496 3.522548 3.890556 3.874914 3.430500 34 H 3.200152 3.616440 5.002471 5.883954 5.639436 35 H 2.741852 4.021308 4.968898 5.020345 4.064575 36 H 7.287555 8.328413 9.606753 10.007814 9.164825 37 H 8.326332 9.168261 10.531921 11.147207 10.472158 38 H 10.062372 10.680529 12.066680 12.865773 12.364957 39 H 8.198373 8.280109 9.582931 10.695528 10.638753 40 H 5.936240 6.206516 7.557950 8.548034 8.358896 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874755 3.381178 2.166665 1.083613 44 H 2.743360 3.986078 4.912572 4.963873 4.030679 45 H 3.457080 4.471201 5.688121 6.112648 5.416167 46 H 3.348592 3.696514 4.803834 5.520224 5.293093 47 H 4.008415 4.732346 5.658978 5.992659 5.437896 48 H 2.668314 3.178569 3.940604 4.284063 3.914599 31 32 33 34 35 31 C 0.000000 32 H 6.387092 0.000000 33 H 2.975611 4.164453 0.000000 34 H 4.435080 4.943909 4.908545 0.000000 35 H 2.795157 7.125465 4.727467 3.521263 0.000000 36 H 7.803606 8.848473 8.522580 5.294955 5.201031 37 H 9.090475 8.496008 9.251874 5.689624 6.804095 38 H 11.009085 9.252761 10.899719 7.070266 8.938484 39 H 9.472653 7.447807 9.512686 5.041699 8.089529 40 H 7.147441 6.504755 7.574860 2.790646 5.628692 41 H 3.371744 5.127947 4.106770 3.184373 4.515700 42 H 3.388299 7.790137 4.636839 6.936790 6.027323 43 H 2.134360 7.878959 3.949418 6.557288 4.532515 44 H 2.796476 5.164341 2.700420 3.627717 2.583749 45 H 4.097987 4.600121 3.801249 2.521752 3.093850 46 H 4.290352 7.312749 6.170772 2.632718 3.062786 47 H 4.443584 8.541673 6.760774 3.904570 2.515629 48 H 3.114257 7.776421 5.645526 3.731977 2.484138 36 37 38 39 40 36 H 0.000000 37 H 2.306181 0.000000 38 H 4.709969 2.464869 0.000000 39 H 6.292948 4.959580 4.301173 0.000000 40 H 4.751899 4.297531 4.959421 2.479879 0.000000 41 H 8.260569 8.870303 10.178180 7.461131 5.545968 42 H 11.070027 12.230308 13.939948 11.681318 9.573517 43 H 9.652079 11.092721 13.090088 11.586775 9.265024 44 H 5.958076 7.006992 8.971773 8.262515 6.071516 45 H 4.827740 5.469940 7.274710 6.601161 4.537674 46 H 5.805232 6.863088 8.440622 6.355015 4.010120 47 H 5.388725 6.970704 8.869189 7.527346 5.132209 48 H 6.710768 8.106397 9.919738 8.072648 5.681717 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479971 5.961044 4.502701 0.000000 45 H 4.552115 7.167962 6.064815 1.778414 0.000000 46 H 3.524998 6.483660 6.129862 4.755631 4.375155 47 H 4.897462 6.913622 6.022622 4.918729 4.847414 48 H 3.518084 5.187039 4.626094 4.443800 4.750881 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775862 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361362 0.0722607 0.0650451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9199008181 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000020 -0.000016 0.000018 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1841. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 1630 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1841. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2240 203. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 -0.000000003 -0.000003425 -0.000001668 2 9 -0.000000913 -0.000001485 -0.000000325 3 9 0.000001443 0.000003404 0.000001076 4 8 0.000000622 0.000000818 0.000000542 5 7 -0.000002304 0.000001133 0.000001037 6 7 -0.000002219 0.000001655 0.000001562 7 7 -0.000003318 0.000002624 0.000002182 8 7 0.000000680 -0.000001191 -0.000000666 9 7 0.000001273 0.000001163 0.000000100 10 6 -0.000002885 0.000002301 0.000002089 11 6 -0.000002873 0.000001212 0.000001358 12 6 -0.000001547 -0.000000504 0.000000262 13 6 -0.000000252 0.000000337 0.000000052 14 6 0.000000576 -0.000001318 -0.000000780 15 6 0.000002275 -0.000000904 -0.000001016 16 6 0.000000389 -0.000001559 -0.000000836 17 6 0.000000155 -0.000002892 -0.000001351 18 6 0.000000626 -0.000001842 -0.000001079 19 6 0.000001168 0.000000650 0.000000260 20 6 0.000000573 -0.000001160 -0.000000663 21 6 0.000000012 -0.000001672 -0.000001024 22 6 0.000000156 -0.000001140 -0.000000499 23 6 0.000000895 0.000000105 -0.000000385 24 6 0.000001425 0.000000751 -0.000000338 25 6 0.000001192 0.000000111 -0.000000297 26 6 -0.000000057 0.000000586 0.000000226 27 6 0.000000811 0.000001758 0.000000522 28 6 0.000000672 0.000002251 0.000000846 29 6 0.000000194 0.000001514 0.000000572 30 6 -0.000000320 0.000000190 0.000000252 31 6 -0.000000575 -0.000000167 0.000000067 32 1 -0.000003168 0.000003336 0.000002505 33 1 -0.000002804 0.000001019 0.000001368 34 1 0.000000643 0.000000647 0.000000097 35 1 0.000000134 -0.000001995 -0.000000954 36 1 -0.000000080 -0.000003865 -0.000001657 37 1 -0.000000480 -0.000002720 -0.000001065 38 1 -0.000000178 -0.000001661 -0.000000635 39 1 0.000001969 0.000001666 0.000000162 40 1 0.000001650 0.000000600 -0.000000231 41 1 0.000001103 0.000002390 0.000000735 42 1 0.000000352 0.000001879 0.000000739 43 1 -0.000000735 -0.000000409 0.000000073 44 1 -0.000002106 -0.000000977 0.000000115 45 1 -0.000001736 -0.000000685 0.000000236 46 1 0.000002578 -0.000000177 -0.000000933 47 1 0.000002651 -0.000001759 -0.000001626 48 1 0.000002336 -0.000000593 -0.000001009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003865 RMS 0.000001445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000308 RMS 0.000000073 Search for a local minimum. Step number 190 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 190 DE= 5.91D-12 DEPred=-2.37D-11 R=-2.50D-01 Trust test=-2.50D-01 RLast= 8.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04585 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-7.42378164D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21330449D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002749 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27812 -0.00000 0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 0.00000 0.00000 0.00000 0.00000 3.24509 R3 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 0.00000 0.00000 0.00000 0.00000 2.65472 R6 1.84069 -0.00000 0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 0.00000 0.00000 0.00000 0.00000 2.54744 R8 2.54279 -0.00000 0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 -0.00000 0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R12 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 -0.00000 0.00000 0.00000 0.00000 2.45928 R14 2.61010 -0.00000 0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R17 2.04379 -0.00000 0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 -0.00000 0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.94808 0.00000 0.00000 0.00000 0.00000 2.94809 R22 2.87996 -0.00000 0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 -0.00000 0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 -0.00000 0.00000 -0.00000 -0.00000 2.84705 R25 2.06562 0.00000 0.00000 -0.00000 -0.00000 2.06562 R26 2.06343 -0.00000 0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58320 0.00000 0.00000 0.00000 0.00000 2.58320 R30 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R31 2.78605 -0.00000 0.00000 -0.00000 -0.00000 2.78605 R32 2.71805 0.00000 0.00000 0.00000 0.00000 2.71805 R33 2.64731 -0.00000 0.00000 -0.00000 -0.00000 2.64731 R34 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R35 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R37 2.64540 0.00000 0.00000 0.00000 0.00000 2.64540 R38 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R39 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R40 2.62105 -0.00000 0.00000 -0.00000 -0.00000 2.62105 R41 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63477 0.00000 0.00000 0.00000 0.00000 2.63477 R44 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R45 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R46 2.04525 0.00000 0.00000 0.00000 0.00000 2.04525 R47 2.61831 0.00000 0.00000 0.00000 0.00000 2.61831 R48 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61670 -0.00000 0.00000 -0.00000 -0.00000 2.61669 R51 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 A1 1.56221 -0.00000 0.00000 -0.00000 -0.00000 1.56220 A2 1.87019 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.885404D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963058 7.943640 6.660933 2 9 0 -2.017626 10.800382 2.891134 3 9 0 2.343920 9.541026 -0.062680 4 8 0 1.107465 8.410670 4.434441 5 7 0 1.136152 11.165370 5.059635 6 7 0 2.178851 10.894576 5.869992 7 7 0 2.712425 12.542369 4.419282 8 7 0 -0.481842 7.355699 6.489842 9 7 0 3.710805 4.230043 12.044747 10 6 0 3.096935 11.744502 5.450741 11 6 0 1.473353 12.143684 4.199516 12 6 0 -0.086396 10.390975 5.135926 13 6 0 -0.045357 9.171867 4.179308 14 6 0 -1.329327 8.305116 4.363563 15 6 0 -1.300542 7.076321 3.444781 16 6 0 -1.461619 7.858343 5.796294 17 6 0 -2.194848 7.254263 8.033333 18 6 0 -0.875561 7.013303 7.768699 19 6 0 2.937367 4.702995 11.324601 20 6 0 0.107870 6.426486 8.697198 21 6 0 -0.142400 6.376782 10.074659 22 6 0 0.779883 5.809662 10.939790 23 6 0 1.975706 5.289852 10.430400 24 6 0 2.242083 5.342138 9.058067 25 6 0 1.310295 5.908335 8.200770 26 6 0 0.057526 9.665802 2.741239 27 6 0 1.171728 9.358327 1.961513 28 6 0 1.260263 9.850199 0.668261 29 6 0 0.278752 10.647977 0.102635 30 6 0 -0.837669 10.960979 0.871639 31 6 0 -0.925920 10.468055 2.162615 32 1 0 4.074884 11.795147 5.907744 33 1 0 0.791964 12.527171 3.452291 34 1 0 0.984170 7.984363 5.301527 35 1 0 -2.195671 8.924078 4.116269 36 1 0 -2.751501 7.048860 8.935535 37 1 0 -1.056093 6.799207 10.478821 38 1 0 0.585234 5.774255 12.005615 39 1 0 3.171154 4.938464 8.671764 40 1 0 1.505876 5.946617 7.135443 41 1 0 1.964085 8.743463 2.368307 42 1 0 0.391088 11.011749 -0.911545 43 1 0 -1.638646 11.581010 0.486654 44 1 0 -0.933313 11.037685 4.900444 45 1 0 -0.173312 10.049980 6.169142 46 1 0 -0.411219 6.478188 3.653657 47 1 0 -2.187155 6.460174 3.608849 48 1 0 -1.280116 7.382862 2.396571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823506 0.000000 3 F 8.713360 5.416095 0.000000 4 O 4.663104 4.225958 4.799024 0.000000 5 N 5.454102 3.844728 5.507750 2.824901 0.000000 6 N 5.981040 5.147125 6.087360 3.062428 1.348047 7 N 7.640970 5.267176 5.406648 4.432501 2.188793 8 N 2.555657 5.212982 7.462984 2.804199 4.379155 9 N 9.344340 12.640131 13.291528 9.064865 10.174448 10 C 7.254973 5.796696 5.984994 4.013140 2.081592 11 C 6.586402 3.962734 5.069323 3.758252 1.345587 12 C 4.073117 2.989374 5.801238 2.416401 1.449184 13 C 4.022435 2.863791 4.882559 1.404818 2.478910 14 C 2.842121 2.977945 5.883183 2.440107 3.839812 15 C 3.722880 3.832671 5.626647 2.925476 5.026486 16 C 1.734703 4.171893 7.186176 2.959713 4.269370 17 C 1.717227 6.248886 9.559034 5.019419 5.935925 18 C 2.539747 6.279883 8.836569 4.123385 5.350298 19 C 8.189419 11.526207 12.386642 8.035527 9.179132 20 C 3.984812 7.573578 9.562204 4.807002 6.061869 21 C 4.697305 8.642207 10.906873 6.124615 7.050939 22 C 6.072239 9.874929 11.722783 7.013709 7.961581 23 C 6.755950 10.156435 11.327524 6.815047 8.004479 24 C 6.293454 9.271927 10.041368 5.664024 7.149866 25 C 4.977460 7.949806 9.085672 4.526373 6.126457 26 C 5.239635 2.369810 3.620101 2.354711 2.964305 27 C 6.417348 3.621561 2.346225 2.649068 3.586786 28 C 7.575192 4.072907 1.343195 4.034812 4.585766 29 C 7.799619 3.615565 2.348954 4.945387 5.057141 30 C 6.865679 2.344451 3.607177 4.793869 4.634335 31 C 5.545942 1.353885 4.062410 3.678136 3.623688 32 H 8.058165 6.870820 6.612357 4.736125 3.122827 33 H 6.738274 3.345220 4.866276 4.243789 2.134601 34 H 4.174956 4.769774 5.748638 0.974052 3.193809 35 H 2.832925 2.247926 6.200977 3.357905 4.124849 36 H 2.453405 7.151732 10.636827 6.083255 6.861640 37 H 4.418428 8.631740 11.410561 6.619088 7.296362 38 H 6.772165 10.728961 12.764219 8.034057 8.809896 39 H 7.120609 9.731454 9.907493 5.854052 7.480847 40 H 4.917787 7.347671 8.089195 3.677730 5.628593 41 H 6.583548 4.512016 2.586519 2.261296 3.714075 42 H 8.832101 4.506323 2.587884 5.988186 6.019444 43 H 7.287404 2.556273 4.508229 5.759966 5.365111 44 H 4.097842 2.295511 6.132931 3.359039 2.079503 45 H 3.530044 3.835353 6.740259 2.708674 2.046900 46 H 4.207511 4.673687 5.548237 2.578859 5.132330 47 H 3.481080 4.402416 6.595636 3.916702 5.940373 48 H 4.618609 3.531000 4.882543 3.303006 5.218969 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470699 6.433670 0.000000 9 N 9.213602 11.324277 7.629219 0.000000 10 C 1.319479 1.359539 5.757514 10.016229 0.000000 11 C 2.201929 1.320056 5.656252 11.365718 2.088284 12 C 2.433889 3.602149 3.346994 10.005380 3.473434 13 C 3.282262 4.361563 2.971120 10.019756 4.255466 14 C 4.613236 5.856038 2.478041 10.050360 5.709915 15 C 5.706741 6.850638 3.165552 10.352502 6.719642 16 C 4.741009 6.423310 1.301393 8.886039 6.000171 17 C 6.087788 8.068876 2.308038 7.753327 7.405065 18 C 5.291390 7.393431 1.381205 6.860457 6.598326 19 C 8.286360 10.449393 6.488661 1.157800 9.171178 20 C 5.678545 7.904954 2.466499 5.386240 6.910520 21 C 6.593776 8.840123 3.731542 4.830830 7.790143 22 C 7.315484 9.569801 4.876907 3.508051 8.409561 23 C 7.228520 9.448561 5.082840 2.596128 8.229013 24 C 6.402920 8.578046 4.250880 3.509153 7.398232 25 C 5.572209 7.763764 2.869476 4.832729 6.694445 26 C 3.974797 4.258986 4.436161 11.377574 4.571697 27 C 4.318631 4.307262 5.220209 11.593870 4.644887 28 C 5.384472 4.840115 6.568734 12.923457 5.462039 29 C 6.077302 5.305180 7.225926 13.985096 6.143839 30 C 5.838437 5.262104 6.684973 13.814212 6.087955 31 C 4.854500 4.757403 5.348725 12.572532 5.350182 32 H 2.099379 2.151779 6.388371 9.748136 1.080648 33 H 3.230187 2.150226 6.131348 12.296027 3.149486 34 H 3.196835 4.953851 1.989096 8.185382 4.315632 35 H 5.108312 6.105183 3.321276 10.944459 6.143882 36 H 6.963868 8.968259 3.350659 7.705474 8.270251 37 H 6.962629 9.159894 4.068341 5.637024 8.184447 38 H 8.148813 10.386759 5.836383 3.486447 9.215143 39 H 6.656564 8.724300 4.893688 3.488567 7.530116 40 H 5.151364 7.234448 2.520582 5.648859 6.243810 41 H 4.115242 4.381575 4.989539 10.819218 4.448706 42 H 7.014205 6.012414 8.301159 14.995918 6.952497 43 H 6.635120 5.943198 7.431670 14.705198 6.862552 44 H 3.262832 3.973286 4.035720 10.906553 4.128597 45 H 2.517043 4.195414 2.730786 9.136781 3.752602 46 H 5.578987 6.864229 2.969673 9.615385 6.578049 47 H 6.621080 7.852120 3.465571 10.532036 7.696642 48 H 6.030029 6.830246 4.170473 11.310918 6.892782 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337452 1.550170 0.000000 14 C 4.755684 2.547985 1.560059 0.000000 15 C 5.826001 3.914211 2.550751 1.534577 0.000000 16 C 5.433959 2.956611 2.519085 1.506594 2.483368 17 C 7.215281 4.762299 4.811551 3.914158 4.678274 18 C 6.676622 4.354646 4.269938 3.670101 4.345210 19 C 10.405480 8.932858 8.939949 8.923901 9.256571 20 C 7.401354 5.332688 5.288849 4.937122 5.476658 21 C 8.389584 6.364586 6.525112 6.143605 6.766529 22 C 9.275345 7.444710 7.595365 7.343216 7.880847 23 C 9.276383 7.635782 7.630917 7.538008 7.919857 24 C 8.393896 6.804099 6.610712 6.600953 6.860508 25 C 7.410547 5.606967 5.353559 5.237969 5.549783 26 C 3.204847 2.506216 1.524008 2.531158 3.007446 27 C 3.585785 3.567372 2.536667 3.624138 3.676922 28 C 4.216070 4.697443 3.806866 4.769540 4.686276 29 C 4.522018 5.053059 4.347782 5.121564 5.140120 30 C 4.220709 4.367318 3.843091 4.414620 4.682508 31 C 3.565558 3.090521 2.553927 3.112108 3.645292 32 H 3.131690 4.459109 5.181261 6.615913 7.564965 33 H 1.081526 2.858230 3.533797 4.812072 5.838699 34 H 4.330552 2.639188 1.931183 2.516929 3.080902 35 H 4.882062 2.764150 2.165461 1.093078 2.160175 36 H 8.138581 5.719225 5.869588 4.950120 5.679297 37 H 8.625033 6.510578 6.806979 6.303872 7.043739 38 H 10.114028 8.304084 8.555261 8.274766 8.862245 39 H 8.648626 7.269364 6.960590 7.081615 7.203321 40 H 6.857431 5.126959 4.641907 4.613482 4.772127 41 H 3.893026 3.818179 2.738816 3.875533 3.820464 42 H 5.345608 6.097972 5.430693 6.173528 6.109565 43 H 4.877139 5.043947 4.688095 5.085035 5.399727 44 H 2.739812 1.091309 2.188556 2.812828 4.236298 45 H 3.312782 1.091497 2.178736 2.764242 4.187533 46 H 5.995617 4.196729 2.768768 2.164384 1.091919 47 H 6.786052 4.711300 3.502285 2.170087 1.092080 48 H 5.787714 4.240021 2.811285 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737537 6.609163 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715906 3.024818 2.502026 3.721409 1.400894 22 C 5.973021 4.402657 3.774264 2.455102 2.421011 23 C 6.315638 5.195994 4.264347 1.438328 2.790114 24 C 5.539663 4.938893 3.764966 2.455422 2.420930 25 C 4.155423 3.758401 2.487088 3.722705 1.400266 26 C 3.861097 6.236583 5.760361 10.324585 6.780055 27 C 4.887742 7.254510 6.588926 10.604575 7.422731 28 C 6.137822 8.539377 7.938889 11.952572 8.804183 29 C 6.574854 8.973960 8.562233 12.974728 9.576883 30 C 5.853878 8.177502 7.947014 12.754516 9.093681 31 C 4.505685 6.812046 6.585289 11.493602 7.752663 32 H 6.794388 8.027906 7.129943 8.996382 7.234692 33 H 5.689547 7.596746 7.198248 11.304590 8.074366 34 H 2.498512 4.254640 3.238595 7.131604 3.837377 35 H 2.120639 4.258131 4.328280 9.804370 5.703436 36 H 3.489110 1.079825 2.209507 6.601056 2.936011 37 H 4.817912 2.735736 2.724553 4.588809 2.160536 38 H 6.862120 5.069349 4.649797 2.672808 3.405716 39 H 6.185192 5.879157 4.636419 2.673509 3.405666 40 H 3.775453 4.026350 2.685158 4.598349 2.150295 41 H 4.926458 7.183798 6.342025 9.873594 6.990620 42 H 7.640131 10.040747 9.640467 14.000256 10.650482 43 H 6.487054 8.716792 8.629857 13.627475 9.850506 44 H 3.345127 5.071563 4.942255 9.817345 6.063214 45 H 2.569440 3.921460 3.503305 8.052660 4.427171 46 H 2.756640 4.792200 4.175588 8.556151 5.070447 47 H 2.695588 4.495186 4.396656 9.427685 5.582076 48 H 3.437607 5.711949 5.400000 10.231255 6.522197 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428474 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039693 9.088887 9.052709 7.960445 6.744959 27 C 8.742979 9.662093 9.429789 8.224143 7.130917 28 C 10.124841 11.048123 10.798517 9.574729 8.501734 29 C 10.856414 11.878736 11.758056 10.592751 9.439707 30 C 10.305039 11.424545 11.465019 10.395858 9.157463 31 C 8.941636 10.082123 10.177892 9.157431 7.889932 32 H 8.031646 8.485549 8.196329 7.411141 6.896048 33 H 9.086038 10.059211 10.122946 9.227799 8.162458 34 H 5.161033 6.046575 5.877828 4.761858 3.580763 35 H 6.797577 8.069322 8.395013 7.546213 6.170061 36 H 2.925184 4.245389 5.260724 5.278617 4.282390 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875633 39 H 3.875114 3.408974 2.155312 1.084138 2.150646 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332245 9.136731 8.770684 7.509939 6.517900 42 H 11.935836 12.948630 12.801985 11.617394 10.484467 43 H 11.011475 12.183013 12.309358 11.289496 10.019136 44 H 7.008714 8.169515 8.490017 7.733579 6.498936 45 H 5.361567 6.453524 6.740580 6.028582 4.845805 46 H 6.427426 7.413055 7.282430 6.126849 4.895363 47 H 6.781937 7.935313 8.076671 7.110706 5.798484 48 H 7.826853 8.927774 8.917594 7.806791 6.524813 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540761 5.471668 6.257563 7.030356 7.084587 33 H 3.038492 3.522530 3.890541 3.874913 3.430515 34 H 3.200153 3.616442 5.002472 5.883955 5.639437 35 H 2.741853 4.021308 4.968897 5.020343 4.064573 36 H 7.287545 8.328406 9.606746 10.007806 9.164815 37 H 8.326325 9.168251 10.531911 11.147200 10.472154 38 H 10.062369 10.680521 12.066672 12.865769 12.364958 39 H 8.198386 8.280118 9.582938 10.695536 10.638764 40 H 5.936252 6.206527 7.557958 8.548041 8.358904 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166664 1.083613 44 H 2.743354 3.986070 4.912563 4.963863 4.030670 45 H 3.457080 4.471203 5.688123 6.112648 5.416164 46 H 3.348598 3.696522 4.803842 5.520232 5.293099 47 H 4.008415 4.732346 5.658977 5.992656 5.437893 48 H 2.668313 3.178565 3.940601 4.284062 3.914600 31 32 33 34 35 31 C 0.000000 32 H 6.387112 0.000000 33 H 2.975626 4.164453 0.000000 34 H 4.435081 4.943893 4.908535 0.000000 35 H 2.795156 7.125466 4.727484 3.521263 0.000000 36 H 7.803594 8.848406 8.522559 5.294943 5.201030 37 H 9.090472 8.495944 9.251865 5.689608 6.804101 38 H 11.009087 9.252719 10.899723 7.070256 8.938490 39 H 9.472667 7.447861 9.512724 5.041715 8.089528 40 H 7.147451 6.504794 7.574891 2.790669 5.628689 41 H 3.371744 5.127949 4.106743 3.184375 4.515702 42 H 3.388299 7.790171 4.636838 6.936791 6.027321 43 H 2.134360 7.878991 3.949442 6.557289 4.532512 44 H 2.796469 5.164343 2.700425 3.627725 2.583759 45 H 4.097983 4.600120 3.801252 2.521764 3.093845 46 H 4.290358 7.312734 6.170770 2.632708 3.062786 47 H 4.443582 8.541661 6.760778 3.904564 2.515626 48 H 3.114259 7.776414 5.645527 3.731966 2.484139 36 37 38 39 40 36 H 0.000000 37 H 2.306181 0.000000 38 H 4.709969 2.464869 0.000000 39 H 6.292948 4.959580 4.301173 0.000000 40 H 4.751897 4.297531 4.959421 2.479880 0.000000 41 H 8.260564 8.870290 10.178169 7.461139 5.545980 42 H 11.070019 12.230301 13.939944 11.681325 9.573522 43 H 9.652068 11.092719 13.090092 11.586786 9.265031 44 H 5.958061 7.007001 8.971797 8.262566 6.071560 45 H 4.827702 5.469932 7.274726 6.601224 4.537730 46 H 5.805241 6.863074 8.440595 6.354962 4.010069 47 H 5.388749 6.970708 8.869177 7.527295 5.132161 48 H 6.710781 8.106393 9.919721 8.072604 5.681678 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479965 5.961033 4.502692 0.000000 45 H 4.552120 7.167961 6.064811 1.778415 0.000000 46 H 3.525006 6.483667 6.129868 4.755636 4.375153 47 H 4.897463 6.913619 6.022618 4.918735 4.847409 48 H 3.518078 5.187039 4.626097 4.443803 4.750876 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361364 0.0722606 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9202336017 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000029 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1009. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 2365 53. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1009. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2331 2298. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 -0.000000009 -0.000003296 -0.000001326 2 9 -0.000001120 -0.000001402 -0.000000320 3 9 0.000001261 0.000003458 0.000001165 4 8 0.000000466 0.000001128 0.000000075 5 7 -0.000002164 0.000000680 0.000001244 6 7 -0.000002547 0.000001464 0.000001209 7 7 -0.000003271 0.000002500 0.000002176 8 7 0.000000691 -0.000000941 -0.000000506 9 7 0.000001091 0.000001303 0.000000142 10 6 -0.000003056 0.000002678 0.000001994 11 6 -0.000002681 0.000001395 0.000001621 12 6 -0.000001459 -0.000000103 0.000000483 13 6 0.000000061 -0.000000192 0.000000004 14 6 0.000000764 -0.000001094 -0.000000854 15 6 0.000002103 -0.000000910 -0.000001107 16 6 0.000000536 -0.000002035 -0.000000945 17 6 0.000000006 -0.000003299 -0.000001430 18 6 0.000000256 -0.000001566 -0.000001117 19 6 0.000001313 0.000000586 0.000000011 20 6 0.000000543 -0.000001122 -0.000000592 21 6 0.000000074 -0.000001810 -0.000000670 22 6 0.000000178 -0.000001165 -0.000000669 23 6 0.000000826 0.000000121 -0.000000251 24 6 0.000001479 0.000000709 -0.000000041 25 6 0.000001343 0.000000093 -0.000000439 26 6 0.000000163 0.000000537 0.000000206 27 6 0.000000623 0.000001757 0.000000599 28 6 0.000000854 0.000002189 0.000000709 29 6 0.000000293 0.000001479 0.000000589 30 6 -0.000000344 0.000000257 0.000000230 31 6 -0.000000332 -0.000000183 -0.000000013 32 1 -0.000003193 0.000003300 0.000002474 33 1 -0.000002895 0.000001000 0.000001295 34 1 0.000000509 0.000000625 0.000000147 35 1 0.000000181 -0.000001898 -0.000000933 36 1 -0.000000043 -0.000003837 -0.000001779 37 1 -0.000000486 -0.000002741 -0.000001093 38 1 -0.000000174 -0.000001676 -0.000000686 39 1 0.000001994 0.000001715 0.000000149 40 1 0.000001688 0.000000627 -0.000000279 41 1 0.000001057 0.000002376 0.000000749 42 1 0.000000355 0.000001883 0.000000736 43 1 -0.000000757 -0.000000363 0.000000062 44 1 -0.000002106 -0.000001008 0.000000214 45 1 -0.000001697 -0.000000645 0.000000283 46 1 0.000002670 -0.000000163 -0.000000872 47 1 0.000002645 -0.000001808 -0.000001634 48 1 0.000002310 -0.000000605 -0.000001010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003837 RMS 0.000001448 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 0.000000082 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= -3.50D-11 DEPred=-1.89D-11 R= 1.86D+00 Trust test= 1.86D+00 RLast= 9.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04585 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-1.31035039D-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= 2.21330456D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004190 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 0.00000 0.00000 3.27812 R2 3.24509 -0.00000 0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R4 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 -0.00000 0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 0.00000 0.00000 0.00000 0.00000 1.84069 R7 2.54744 -0.00000 0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 0.00000 0.00000 0.00000 0.00000 2.54279 R9 2.73856 -0.00000 0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R11 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 0.00000 0.00000 -0.00000 -0.00000 2.45928 R14 2.61010 0.00000 0.00000 0.00000 0.00000 2.61010 R15 2.18792 -0.00000 0.00000 -0.00000 -0.00000 2.18792 R16 2.04213 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2.61895 -0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R37 2.64540 -0.00000 0.00000 0.00000 0.00000 2.64540 R38 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R39 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R40 2.62105 0.00000 0.00000 0.00000 0.00000 2.62105 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63477 -0.00000 0.00000 -0.00000 -0.00000 2.63477 R44 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R45 2.62003 -0.00000 0.00000 0.00000 0.00000 2.62003 R46 2.04525 -0.00000 0.00000 -0.00000 -0.00000 2.04525 R47 2.61831 -0.00000 0.00000 -0.00000 -0.00000 2.61831 R48 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61669 0.00000 0.00000 -0.00000 -0.00000 2.61669 R51 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 A1 1.56220 0.00000 0.00000 0.00000 0.00000 1.56220 A2 1.87019 -0.00000 0.00000 -0.00000 -0.00000 1.87019 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11010 0.00000 0.00000 0.00000 0.00000 2.11010 A5 2.25696 -0.00000 0.00000 -0.00000 -0.00000 2.25696 A6 1.79034 -0.00000 0.00000 -0.00000 -0.00000 1.79034 A7 1.78701 -0.00000 0.00000 -0.00000 -0.00000 1.78701 A8 1.95473 -0.00000 0.00000 0.00000 0.00000 1.95474 A9 2.00678 0.00000 0.00000 0.00000 0.00000 2.00678 A10 2.12408 -0.00000 0.00000 -0.00000 -0.00000 2.12408 A11 2.15231 -0.00000 0.00000 0.00000 0.00000 2.15231 A12 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.14307 -0.00000 0.00000 -0.00000 -0.00000 2.14307 A14 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94488 -0.00000 0.00000 0.00000 0.00000 1.94488 A16 1.90357 0.00000 0.00000 -0.00000 -0.00000 1.90357 A17 1.85871 0.00000 0.00000 0.00000 0.00000 1.85871 A18 1.93203 0.00000 0.00000 -0.00000 -0.00000 1.93203 A19 1.91832 0.00000 0.00000 -0.00000 -0.00000 1.91832 A20 1.90455 -0.00000 0.00000 0.00000 0.00000 1.90455 A21 1.91323 -0.00000 0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00023 D104 3.13583 0.00000 0.00000 0.00000 0.00000 3.13583 D105 -0.02050 -0.00000 0.00000 -0.00000 -0.00000 -0.02050 D106 3.10838 -0.00000 0.00000 -0.00000 -0.00000 3.10838 D107 -3.13041 -0.00000 0.00000 -0.00000 -0.00000 -3.13041 D108 -0.00154 -0.00000 0.00000 -0.00000 -0.00000 -0.00154 D109 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D110 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D111 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D112 -3.13437 -0.00000 0.00000 0.00000 0.00000 -3.13437 D113 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D114 -0.00006 -0.00000 0.00000 0.00000 0.00000 -0.00006 D115 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D116 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D117 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D118 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D119 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D120 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 D121 3.13044 0.00000 0.00000 0.00000 0.00000 3.13044 D122 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D123 -0.01003 0.00000 0.00000 0.00000 0.00000 -0.01003 D124 -3.13907 0.00000 0.00000 -0.00000 -0.00000 -3.13907 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 0.000042 0.000004 NO Predicted change in Energy=-3.976185D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963082 7.943572 6.660912 2 9 0 -2.017609 10.800412 2.891157 3 9 0 2.343901 9.541011 -0.062691 4 8 0 1.107457 8.410640 4.434426 5 7 0 1.136181 11.165346 5.059630 6 7 0 2.178895 10.894539 5.869964 7 7 0 2.712442 12.542355 4.419269 8 7 0 -0.481846 7.355708 6.489846 9 7 0 3.710818 4.230120 12.044780 10 6 0 3.096970 11.744473 5.450709 11 6 0 1.473366 12.143674 4.199520 12 6 0 -0.086370 10.390957 5.135937 13 6 0 -0.045355 9.171856 4.179308 14 6 0 -1.329337 8.305124 4.363565 15 6 0 -1.300582 7.076340 3.444767 16 6 0 -1.461628 7.858332 5.796292 17 6 0 -2.194871 7.254192 8.033310 18 6 0 -0.875573 7.013280 7.768693 19 6 0 2.937379 4.703055 11.324624 20 6 0 0.107865 6.426484 8.697198 21 6 0 -0.142427 6.376749 10.074654 22 6 0 0.779862 5.809649 10.939793 23 6 0 1.975712 5.289890 10.430415 24 6 0 2.242111 5.342207 9.058088 25 6 0 1.310317 5.908383 8.200783 26 6 0 0.057525 9.665801 2.741242 27 6 0 1.171718 9.358314 1.961507 28 6 0 1.260254 9.850195 0.668258 29 6 0 0.278752 10.647993 0.102645 30 6 0 -0.837660 10.961006 0.871657 31 6 0 -0.925911 10.468074 2.162630 32 1 0 4.074927 11.795110 5.907695 33 1 0 0.791964 12.527171 3.452312 34 1 0 0.984166 7.984339 5.301515 35 1 0 -2.195672 8.924105 4.116286 36 1 0 -2.751531 7.048759 8.935501 37 1 0 -1.056141 6.799136 10.478808 38 1 0 0.585196 5.774219 12.005613 39 1 0 3.171203 4.938573 8.671794 40 1 0 1.505915 5.946689 7.135460 41 1 0 1.964068 8.743435 2.368293 42 1 0 0.391089 11.011770 -0.911533 43 1 0 -1.638629 11.581052 0.486681 44 1 0 -0.933287 11.037675 4.900473 45 1 0 -0.173271 10.049955 6.169151 46 1 0 -0.411263 6.478193 3.653623 47 1 0 -2.187200 6.460201 3.608840 48 1 0 -1.280169 7.382893 2.396560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823537 0.000000 3 F 8.713365 5.416095 0.000000 4 O 4.663120 4.225959 4.799020 0.000000 5 N 5.454164 3.844717 5.507742 2.824910 0.000000 6 N 5.981115 5.147115 6.087336 3.062434 1.348046 7 N 7.641031 5.267151 5.406649 4.432525 2.188793 8 N 2.555657 5.212976 7.462985 2.804196 4.379141 9 N 9.344340 12.640112 13.291534 9.064862 10.174401 10 C 7.255045 5.796678 5.984976 4.013158 2.081591 11 C 6.586454 3.962710 5.069332 3.758273 1.345588 12 C 4.073171 2.989377 5.801238 2.416402 1.449184 13 C 4.022458 2.863793 4.882559 1.404818 2.478911 14 C 2.842120 2.977946 5.883183 2.440107 3.839812 15 C 3.722846 3.832665 5.626644 2.925480 5.026487 16 C 1.734704 4.171901 7.186177 2.959716 4.269383 17 C 1.717227 6.248907 9.559039 5.019433 5.935976 18 C 2.539747 6.279886 8.836572 4.123392 5.350311 19 C 8.189420 11.526189 12.386645 8.035523 9.179089 20 C 3.984813 7.573573 9.562206 4.807004 6.061861 21 C 4.697304 8.642207 10.906885 6.124630 7.050956 22 C 6.072238 9.874923 11.722795 7.013720 7.961581 23 C 6.755950 10.156420 11.327526 6.815044 8.004444 24 C 6.293456 9.271907 10.041361 5.664006 7.149804 25 C 4.977462 7.949790 9.085663 4.526354 6.126404 26 C 5.239653 2.369810 3.620100 2.354710 2.964297 27 C 6.417358 3.621561 2.346224 2.649065 3.586780 28 C 7.575202 4.072908 1.343195 4.034809 4.585756 29 C 7.799632 3.615565 2.348954 4.945385 5.057128 30 C 6.865698 2.344451 3.607177 4.793868 4.634320 31 C 5.545965 1.353885 4.062410 3.678136 3.623675 32 H 8.058242 6.870803 6.612331 4.736142 3.122826 33 H 6.738313 3.345190 4.866303 4.243809 2.134601 34 H 4.174972 4.769774 5.748636 0.974052 3.193810 35 H 2.832929 2.247927 6.200980 3.357905 4.124840 36 H 2.453405 7.151757 10.636832 6.083271 6.861704 37 H 4.418425 8.631748 11.410581 6.619113 7.296408 38 H 6.772163 10.728958 12.764236 8.034074 8.809911 39 H 7.120612 9.731428 9.907476 5.854023 7.480759 40 H 4.917792 7.347650 8.089175 3.677691 5.628513 41 H 6.583553 4.512016 2.586519 2.261292 3.714074 42 H 8.832114 4.506323 2.587884 5.988184 6.019430 43 H 7.287426 2.556273 4.508229 5.759965 5.365095 44 H 4.097889 2.295517 6.132940 3.359040 2.079502 45 H 3.530117 3.835364 6.740255 2.708670 2.046900 46 H 4.207482 4.673679 5.548222 2.578859 5.132333 47 H 3.481024 4.402415 6.595636 3.916704 5.940374 48 H 4.618577 3.530988 4.882548 3.303016 5.218969 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470696 6.433667 0.000000 9 N 9.213556 11.324241 7.629221 0.000000 10 C 1.319479 1.359539 5.757516 10.016191 0.000000 11 C 2.201929 1.320056 5.656241 11.365677 2.088283 12 C 2.433889 3.602149 3.346970 10.005332 3.473433 13 C 3.282262 4.361570 2.971112 10.019743 4.255470 14 C 4.613241 5.856040 2.478045 10.050367 5.709921 15 C 5.706749 6.850645 3.165578 10.352551 6.719653 16 C 4.741032 6.423327 1.301393 8.886041 6.000195 17 C 6.087858 8.068933 2.308038 7.753326 7.405135 18 C 5.291419 7.393454 1.381205 6.860458 6.598358 19 C 8.286320 10.449362 6.488663 1.157800 9.171146 20 C 5.678551 7.904960 2.466499 5.386241 6.910532 21 C 6.593814 8.840156 3.731543 4.830829 7.790187 22 C 7.315502 9.569819 4.876908 3.508050 8.409588 23 C 7.228491 9.448539 5.082841 2.596128 8.228993 24 C 6.402853 8.577994 4.250881 3.509155 7.398174 25 C 5.572154 7.763723 2.869477 4.832731 6.694399 26 C 3.974784 4.258982 4.436157 11.377565 4.571686 27 C 4.318614 4.307266 5.220207 11.593869 4.644876 28 C 5.384449 4.840109 6.568734 12.923457 5.462019 29 C 6.077277 5.305158 7.225925 13.985091 6.143811 30 C 5.838415 5.262076 6.684971 13.814201 6.087927 31 C 4.854484 4.757381 5.348721 12.572518 5.350162 32 H 2.099379 2.151779 6.388378 9.748100 1.080648 33 H 3.230186 2.150226 6.131332 12.295985 3.149486 34 H 3.196838 4.953868 1.989095 8.185378 4.315646 35 H 5.108310 6.105172 3.321274 10.944457 6.143877 36 H 6.963953 8.968331 3.350659 7.705472 8.270337 37 H 6.962703 9.159956 4.068341 5.637022 8.184526 38 H 8.148850 10.386793 5.836383 3.486443 9.215189 39 H 6.656460 8.724216 4.893690 3.488571 7.530018 40 H 5.151272 7.234377 2.520585 5.648860 6.243728 41 H 4.115228 4.381594 4.989538 10.819221 4.448706 42 H 7.014178 6.012389 8.301158 14.995914 6.952465 43 H 6.635098 5.943162 7.431667 14.705184 6.862520 44 H 3.262832 3.973281 4.035689 10.906495 4.128594 45 H 2.517046 4.195413 2.730756 9.136719 3.752603 46 H 5.578996 6.864241 2.969710 9.615452 6.578064 47 H 6.621089 7.852126 3.465597 10.532092 7.696653 48 H 6.030034 6.830252 4.170498 11.310971 6.892789 11 12 13 14 15 11 C 0.000000 12 C 2.526196 0.000000 13 C 3.337457 1.550170 0.000000 14 C 4.755682 2.547984 1.560059 0.000000 15 C 5.826003 3.914212 2.550752 1.534577 0.000000 16 C 5.433969 2.956619 2.519089 1.506595 2.483368 17 C 7.215326 4.762336 4.811568 3.914158 4.678259 18 C 6.676634 4.354647 4.269941 3.670103 4.345221 19 C 10.405443 8.932813 8.939935 8.923907 9.256616 20 C 7.401349 5.332669 5.288845 4.937126 5.476684 21 C 8.389601 6.364585 6.525117 6.143609 6.766547 22 C 9.275349 7.444695 7.595365 7.343221 7.880873 23 C 9.276354 7.635743 7.630905 7.538014 7.919898 24 C 8.393843 6.804041 6.610689 6.600959 6.860558 25 C 7.410502 5.606914 5.353537 5.237975 5.549829 26 C 3.204845 2.506217 1.524008 2.531158 3.007443 27 C 3.585794 3.567372 2.536666 3.624137 3.676920 28 C 4.216073 4.697443 3.806866 4.769541 4.686273 29 C 4.522007 5.053060 4.347782 5.121565 5.140115 30 C 4.220689 4.367319 3.843092 4.414621 4.682502 31 C 3.565541 3.090523 2.553929 3.112109 3.645287 32 H 3.131690 4.459109 5.181265 6.615921 7.564979 33 H 1.081526 2.858229 3.533803 4.812066 5.838695 34 H 4.330562 2.639180 1.931181 2.516933 3.080917 35 H 4.882048 2.764145 2.165459 1.093078 2.160176 36 H 8.138638 5.719271 5.869608 4.950120 5.679275 37 H 8.625076 6.510600 6.806995 6.303874 7.043744 38 H 10.114044 8.304079 8.555267 8.274770 8.862266 39 H 8.648547 7.269289 6.960558 7.081621 7.203382 40 H 6.857363 5.126889 4.641873 4.613488 4.772186 41 H 3.893046 3.818178 2.738814 3.875531 3.820464 42 H 5.345596 6.097973 5.430694 6.173529 6.109559 43 H 4.877113 5.043948 4.688096 5.085037 5.399721 44 H 2.739807 1.091309 2.188556 2.812820 4.236291 45 H 3.312781 1.091497 2.178737 2.764247 4.187539 46 H 5.995623 4.196729 2.768764 2.164383 1.091920 47 H 6.786052 4.711301 3.502286 2.170088 1.092080 48 H 5.787715 4.240022 2.811288 2.173025 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430408 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737538 6.609163 5.702665 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715906 3.024817 2.502026 3.721408 1.400895 22 C 5.973022 4.402656 3.774264 2.455102 2.421011 23 C 6.315639 5.195994 4.264348 1.438328 2.790114 24 C 5.539665 4.938893 3.764967 2.455423 2.420930 25 C 4.155425 3.758402 2.487089 3.722705 1.400266 26 C 3.861101 6.236596 5.760365 10.324575 6.780053 27 C 4.887743 7.254519 6.588930 10.604573 7.422732 28 C 6.137824 8.539385 7.938892 11.952570 8.804185 29 C 6.574857 8.973971 8.562237 12.974722 9.576883 30 C 5.853883 8.177516 7.947017 12.754505 9.093679 31 C 4.505690 6.812062 6.585293 11.493590 7.752660 32 H 6.794415 8.027985 7.129983 8.996354 7.234712 33 H 5.689549 7.596777 7.198250 11.304552 8.074355 34 H 2.498518 4.254655 3.238603 7.131599 3.837379 35 H 2.120639 4.258132 4.328278 9.804367 5.703433 36 H 3.489111 1.079825 2.209507 6.601056 2.936011 37 H 4.817912 2.735734 2.724552 4.588809 2.160536 38 H 6.862120 5.069348 4.649797 2.672808 3.405717 39 H 6.185194 5.879158 4.636420 2.673509 3.405666 40 H 3.775456 4.026353 2.685160 4.598349 2.150296 41 H 4.926457 7.183804 6.342028 9.873595 6.990622 42 H 7.640134 10.040757 9.640471 14.000251 10.650483 43 H 6.487060 8.716808 8.629861 13.627462 9.850503 44 H 3.345124 5.071588 4.942244 9.817290 6.063184 45 H 2.569455 3.921510 3.503306 8.052601 4.427144 46 H 2.756643 4.792191 4.175609 8.556213 5.070485 47 H 2.695583 4.495155 4.396662 9.427735 5.582100 48 H 3.437607 5.711934 5.400011 10.231303 6.522223 21 22 23 24 25 21 C 0.000000 22 C 1.385887 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791004 2.428474 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039700 9.088890 9.052702 7.960428 6.744943 27 C 8.742989 9.662101 9.429787 8.224130 7.130904 28 C 10.124852 11.048131 10.798516 9.574718 8.501724 29 C 10.856422 11.878740 11.758051 10.592738 9.439696 30 C 10.305044 11.424545 11.465011 10.395843 9.157450 31 C 8.941640 10.082122 10.177882 9.157414 7.889917 32 H 8.031703 8.485588 8.196315 7.411083 6.896004 33 H 9.086044 10.059205 10.122915 9.227749 8.162415 34 H 5.161048 6.046585 5.877825 4.761841 3.580743 35 H 6.797572 8.069317 8.395010 7.546212 6.170061 36 H 2.925183 4.245388 5.260724 5.278618 4.282391 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408798 3.875633 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145665 1.083807 41 H 8.332259 9.136742 8.770685 7.509928 6.517887 42 H 11.935844 12.948635 12.801981 11.617383 10.484457 43 H 11.011477 12.183011 12.309347 11.289480 10.019123 44 H 7.008698 8.169487 8.489968 7.733516 6.498880 45 H 5.361562 6.453501 6.740528 6.028509 4.845738 46 H 6.427458 7.413097 7.282488 6.126917 4.895425 47 H 6.781948 7.935335 8.076716 7.110767 5.798540 48 H 7.826871 8.927802 8.917636 7.806844 6.524860 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791772 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540749 5.471653 6.257537 7.030322 7.084555 33 H 3.038496 3.522551 3.890559 3.874915 3.430500 34 H 3.200152 3.616440 5.002470 5.883954 5.639436 35 H 2.741853 4.021309 4.968900 5.020347 4.064577 36 H 7.287561 8.328416 9.606756 10.007819 9.164833 37 H 8.326341 9.168269 10.531929 11.147215 10.472165 38 H 10.062377 10.680534 12.066685 12.865778 12.364961 39 H 8.198361 8.280097 9.582919 10.695516 10.638741 40 H 5.936226 6.206502 7.557937 8.548022 8.358885 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874755 3.381178 2.166665 1.083613 44 H 2.743360 3.986078 4.912572 4.963874 4.030680 45 H 3.457080 4.471200 5.688121 6.112649 5.416168 46 H 3.348588 3.696509 4.803828 5.520217 5.293086 47 H 4.008415 4.732346 5.658977 5.992656 5.437893 48 H 2.668313 3.178570 3.940603 4.284059 3.914592 31 32 33 34 35 31 C 0.000000 32 H 6.387090 0.000000 33 H 2.975610 4.164453 0.000000 34 H 4.435080 4.943908 4.908545 0.000000 35 H 2.795158 7.125464 4.727464 3.521264 0.000000 36 H 7.803614 8.848502 8.522600 5.294959 5.201031 37 H 9.090483 8.496040 9.251893 5.689633 6.804095 38 H 11.009089 9.252781 10.899728 7.070271 8.938484 39 H 9.472642 7.447756 9.512654 5.041686 8.089528 40 H 7.147429 6.504710 7.574830 2.790626 5.628692 41 H 3.371744 5.127945 4.106773 3.184373 4.515702 42 H 3.388299 7.790132 4.636840 6.936790 6.027325 43 H 2.134360 7.878955 3.949417 6.557288 4.532516 44 H 2.796477 5.164340 2.700418 3.627715 2.583746 45 H 4.097988 4.600121 3.801248 2.521749 3.093849 46 H 4.290346 7.312752 6.170771 2.632727 3.062786 47 H 4.443582 8.541676 6.760772 3.904575 2.515630 48 H 3.114252 7.776424 5.645523 3.731985 2.484137 36 37 38 39 40 36 H 0.000000 37 H 2.306178 0.000000 38 H 4.709968 2.464869 0.000000 39 H 6.292949 4.959580 4.301173 0.000000 40 H 4.751900 4.297531 4.959421 2.479879 0.000000 41 H 8.260570 8.870311 10.178187 7.461118 5.545952 42 H 11.070031 12.230316 13.939953 11.681307 9.573505 43 H 9.652087 11.092728 13.090092 11.586764 9.265014 44 H 5.958097 7.007006 8.971777 8.262490 6.071492 45 H 4.827763 5.469957 7.274715 6.601133 4.537644 46 H 5.805225 6.863092 8.440632 6.355040 4.010145 47 H 5.388709 6.970698 8.869191 7.527372 5.132236 48 H 6.710760 8.106398 9.919744 8.072668 5.681736 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479970 5.961045 4.502702 0.000000 45 H 4.552114 7.167962 6.064817 1.778415 0.000000 46 H 3.524995 6.483652 6.129855 4.755630 4.375158 47 H 4.897463 6.913619 6.022618 4.918728 4.847415 48 H 3.518088 5.187035 4.626086 4.443797 4.750882 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775862 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361359 0.0722608 0.0650451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9197206414 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000038 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2912 2776. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3108 1499. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000068 -0.000003528 -0.000001771 2 9 -0.000000914 -0.000001444 -0.000000294 3 9 0.000001502 0.000003390 0.000001029 4 8 0.000000586 0.000000739 0.000000661 5 7 -0.000002440 0.000001064 0.000000982 6 7 -0.000002140 0.000001739 0.000001653 7 7 -0.000003115 0.000002533 0.000002143 8 7 0.000000651 -0.000001244 -0.000000782 9 7 0.000001363 0.000001138 0.000000159 10 6 -0.000002810 0.000002358 0.000002125 11 6 -0.000003024 0.000001313 0.000001421 12 6 -0.000001661 -0.000000637 0.000000201 13 6 -0.000000246 0.000000482 0.000000059 14 6 0.000000562 -0.000001385 -0.000000727 15 6 0.000002303 -0.000000933 -0.000001039 16 6 0.000000367 -0.000001287 -0.000000880 17 6 0.000000183 -0.000002758 -0.000001324 18 6 0.000000644 -0.000001987 -0.000000946 19 6 0.000000971 0.000000724 0.000000108 20 6 0.000000621 -0.000001199 -0.000000686 21 6 0.000000041 -0.000001681 -0.000001076 22 6 0.000000237 -0.000001181 -0.000000455 23 6 0.000000878 0.000000121 -0.000000289 24 6 0.000001433 0.000000748 -0.000000357 25 6 0.000001138 0.000000127 -0.000000272 26 6 -0.000000024 0.000000509 0.000000200 27 6 0.000000755 0.000001804 0.000000537 28 6 0.000000564 0.000002282 0.000000954 29 6 0.000000243 0.000001506 0.000000554 30 6 -0.000000307 0.000000231 0.000000138 31 6 -0.000000519 -0.000000308 0.000000175 32 1 -0.000003202 0.000003328 0.000002488 33 1 -0.000002809 0.000001027 0.000001368 34 1 0.000000650 0.000000689 0.000000026 35 1 0.000000153 -0.000002030 -0.000000938 36 1 -0.000000078 -0.000003852 -0.000001623 37 1 -0.000000495 -0.000002704 -0.000001054 38 1 -0.000000172 -0.000001649 -0.000000679 39 1 0.000001971 0.000001657 0.000000160 40 1 0.000001649 0.000000589 -0.000000211 41 1 0.000001079 0.000002409 0.000000711 42 1 0.000000340 0.000001884 0.000000744 43 1 -0.000000757 -0.000000394 0.000000059 44 1 -0.000002062 -0.000000997 0.000000134 45 1 -0.000001728 -0.000000663 0.000000169 46 1 0.000002554 -0.000000173 -0.000000944 47 1 0.000002662 -0.000001755 -0.000001635 48 1 0.000002335 -0.000000602 -0.000000976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003852 RMS 0.000001446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000367 RMS 0.000000095 Search for a local minimum. Step number 192 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 192 DE= 8.64D-12 DEPred=-3.98D-11 R=-2.17D-01 Trust test=-2.17D-01 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04585 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-1.42409911D-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= 2.21330449D-03 Quartic linear search produced a step of -0.57732. Iteration 1 RMS(Cart)= 0.00002374 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27812 -0.00000 -0.00000 0.00000 -0.00000 3.27811 R2 3.24509 0.00000 0.00000 -0.00000 0.00000 3.24509 R3 2.55847 -0.00000 -0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 0.00000 0.00000 0.00000 0.00000 2.65472 R6 1.84069 -0.00000 -0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 0.00000 0.00000 -0.00000 0.00000 2.54744 R8 2.54279 -0.00000 -0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 -0.00000 -0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 0.00000 0.00000 -0.00000 0.00000 2.56916 R12 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 0.00000 0.00000 0.00000 0.00000 2.45928 R14 2.61010 -0.00000 -0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 0.00000 0.00000 -0.00000 0.00000 2.18792 R16 2.04213 -0.00000 0.00000 -0.00000 0.00000 2.04213 R17 2.04379 -0.00000 -0.00000 0.00000 -0.00000 2.04379 R18 2.92940 -0.00000 -0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 0.00000 0.00000 -0.00000 0.00000 2.06227 R20 2.06263 -0.00000 0.00000 -0.00000 0.00000 2.06263 R21 2.94808 -0.00000 0.00000 -0.00000 0.00000 2.94808 R22 2.87996 -0.00000 -0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 -0.00000 -0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 -0.00000 -0.00000 0.00000 -0.00000 2.84705 R25 2.06562 -0.00000 -0.00000 0.00000 -0.00000 2.06562 R26 2.06343 -0.00000 -0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 -0.00000 -0.00000 0.00000 -0.00000 2.06373 R28 2.06416 -0.00000 0.00000 -0.00000 0.00000 2.06416 R29 2.58320 0.00000 0.00000 0.00000 0.00000 2.58320 R30 2.04057 0.00000 0.00000 -0.00000 0.00000 2.04057 R31 2.78605 -0.00000 -0.00000 0.00000 -0.00000 2.78605 R32 2.71805 0.00000 -0.00000 0.00000 0.00000 2.71805 R33 2.64731 -0.00000 -0.00000 0.00000 -0.00000 2.64731 R34 2.64612 -0.00000 -0.00000 0.00000 -0.00000 2.64612 R35 2.61895 0.00000 0.00000 -0.00000 0.00000 2.61895 R36 2.04983 0.00000 0.00000 -0.00000 -0.00000 2.04983 R37 2.64540 0.00000 -0.00000 0.00000 0.00000 2.64540 R38 2.04852 0.00000 -0.00000 0.00000 -0.00000 2.04852 R39 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R40 2.62105 -0.00000 -0.00000 0.00000 -0.00000 2.62105 R41 2.04872 0.00000 -0.00000 0.00000 -0.00000 2.04872 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63477 0.00000 0.00000 -0.00000 0.00000 2.63477 R44 2.63587 -0.00000 -0.00000 0.00000 -0.00000 2.63587 R45 2.62003 -0.00000 -0.00000 -0.00000 -0.00000 2.62003 R46 2.04525 -0.00000 0.00000 -0.00000 -0.00000 2.04525 R47 2.61831 0.00000 0.00000 -0.00000 0.00000 2.61831 R48 2.62919 -0.00000 -0.00000 -0.00000 -0.00000 2.62919 R49 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61669 0.00000 0.00000 0.00000 0.00000 2.61669 R51 2.04773 0.00000 -0.00000 0.00000 -0.00000 2.04773 A1 1.56220 -0.00000 -0.00000 -0.00000 -0.00000 1.56220 A2 1.87019 0.00000 0.00000 -0.00000 0.00000 1.87019 A3 1.91396 -0.00000 -0.00000 -0.00000 -0.00000 1.91396 A4 2.11010 -0.00000 -0.00000 -0.00000 -0.00000 2.11010 A5 2.25696 0.00000 0.00000 0.00000 0.00000 2.25696 A6 1.79034 0.00000 0.00000 0.00000 0.00000 1.79034 A7 1.78701 0.00000 0.00000 -0.00000 0.00000 1.78701 A8 1.95474 0.00000 -0.00000 -0.00000 -0.00000 1.95474 A9 2.00678 -0.00000 -0.00000 0.00000 -0.00000 2.00678 A10 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A11 2.15231 0.00000 -0.00000 -0.00000 -0.00000 2.15231 A12 1.92665 -0.00000 -0.00000 0.00000 0.00000 1.92665 A13 2.14307 0.00000 0.00000 -0.00000 0.00000 2.14307 A14 2.21343 -0.00000 -0.00000 -0.00000 -0.00000 2.21343 A15 1.94488 0.00000 -0.00000 -0.00000 -0.00000 1.94488 A16 1.90357 -0.00000 0.00000 0.00000 0.00000 1.90357 A17 1.85871 -0.00000 -0.00000 -0.00000 -0.00000 1.85871 A18 1.93203 -0.00000 0.00000 0.00000 0.00000 1.93203 A19 1.91832 -0.00000 0.00000 -0.00000 0.00000 1.91832 A20 1.90455 0.00000 -0.00000 0.00000 -0.00000 1.90455 A21 1.91323 0.00000 -0.00000 -0.00000 -0.00000 1.91323 A22 1.93146 -0.00000 -0.00000 -0.00000 -0.00000 1.93146 A23 1.86668 0.00000 0.00000 0.00000 0.00000 1.86668 A24 1.92012 0.00000 0.00000 0.00000 0.00000 1.92012 A25 1.90626 -0.00000 0.00000 0.00000 0.00000 1.90626 A26 1.92525 -0.00000 -0.00000 -0.00000 -0.00000 1.92525 A27 1.93770 0.00000 -0.00000 -0.00000 -0.00000 1.93770 A28 1.92767 -0.00000 -0.00000 -0.00000 -0.00000 1.92767 A29 1.88702 -0.00000 0.00000 0.00000 0.00000 1.88702 A30 1.91087 0.00000 0.00000 -0.00000 0.00000 1.91087 A31 1.91011 -0.00000 0.00000 -0.00000 0.00000 1.91011 A32 1.88964 0.00000 0.00000 0.00000 0.00000 1.88964 A33 1.91705 0.00000 0.00000 0.00000 0.00000 1.91705 A34 1.92474 -0.00000 -0.00000 -0.00000 -0.00000 1.92474 A35 1.92856 -0.00000 -0.00000 -0.00000 -0.00000 1.92856 A36 1.90015 -0.00000 -0.00000 -0.00000 -0.00000 1.90015 A37 1.89871 -0.00000 -0.00000 0.00000 -0.00000 1.89871 A38 1.89408 0.00000 0.00000 -0.00000 0.00000 1.89408 A39 1.98777 0.00000 0.00000 0.00000 0.00000 1.98777 A40 2.13580 0.00000 0.00000 0.00000 0.00000 2.13580 A41 2.15944 -0.00000 -0.00000 -0.00000 -0.00000 2.15943 A42 1.92602 0.00000 -0.00000 0.00000 -0.00000 1.92602 A43 2.11003 0.00000 0.00000 -0.00000 0.00000 2.11003 A44 2.24687 -0.00000 -0.00000 0.00000 -0.00000 2.24687 A45 1.99397 -0.00000 0.00000 -0.00000 0.00000 1.99397 A46 2.08477 0.00000 -0.00000 -0.00000 -0.00000 2.08477 A47 2.20435 0.00000 0.00000 0.00000 0.00000 2.20435 A48 2.11087 0.00000 0.00000 0.00000 0.00000 2.11087 A49 2.09072 -0.00000 -0.00000 0.00000 -0.00000 2.09072 A50 2.08159 0.00000 0.00000 -0.00000 0.00000 2.08159 A51 2.10532 -0.00000 -0.00000 0.00000 -0.00000 2.10532 A52 2.09789 0.00000 0.00000 0.00000 0.00000 2.09789 A53 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A54 2.08665 -0.00000 -0.00000 -0.00000 -0.00000 2.08665 A55 2.10323 0.00000 -0.00000 0.00000 -0.00000 2.10323 A56 2.09327 0.00000 0.00000 -0.00000 0.00000 2.09327 A57 2.09026 0.00000 0.00000 -0.00000 0.00000 2.09026 A58 2.09188 -0.00000 -0.00000 0.00000 -0.00000 2.09188 A59 2.10104 -0.00000 0.00000 -0.00000 0.00000 2.10104 A60 2.08712 -0.00000 -0.00000 -0.00000 -0.00000 2.08712 A61 2.09303 -0.00000 0.00000 0.00000 0.00000 2.09303 A62 2.10304 0.00000 0.00000 0.00000 0.00000 2.10304 A63 2.10460 0.00000 0.00000 0.00000 0.00000 2.10460 A64 2.08331 -0.00000 -0.00000 0.00000 -0.00000 2.08331 A65 2.09525 -0.00000 0.00000 -0.00000 0.00000 2.09525 A66 2.10619 0.00000 0.00000 0.00000 0.00000 2.10619 A67 2.12970 -0.00000 -0.00000 -0.00000 -0.00000 2.12969 A68 2.04686 0.00000 0.00000 -0.00000 0.00000 2.04686 A69 2.08798 -0.00000 -0.00000 -0.00000 -0.00000 2.08798 A70 2.09456 0.00000 0.00000 0.00000 0.00000 2.09456 A71 2.10063 0.00000 -0.00000 -0.00000 -0.00000 2.10063 A72 2.06855 -0.00000 -0.00000 -0.00000 -0.00000 2.06855 A73 2.07361 -0.00000 -0.00000 -0.00000 -0.00000 2.07361 A74 2.14102 0.00000 0.00000 0.00000 0.00000 2.14102 A75 2.06273 -0.00000 -0.00000 -0.00000 -0.00000 2.06273 A76 2.09680 0.00000 0.00000 0.00000 0.00000 2.09680 A77 2.12366 0.00000 -0.00000 -0.00000 -0.00000 2.12366 A78 2.07872 -0.00000 -0.00000 -0.00000 -0.00000 2.07872 A79 2.12408 0.00000 0.00000 -0.00000 -0.00000 2.12408 A80 2.08038 0.00000 0.00000 0.00000 0.00000 2.08038 A81 2.07886 -0.00000 -0.00000 -0.00000 -0.00000 2.07886 A82 2.05521 0.00000 0.00000 0.00000 0.00000 2.05521 A83 2.14905 0.00000 -0.00000 -0.00000 -0.00000 2.14905 A84 3.14111 0.00000 0.00000 -0.00000 0.00000 3.14111 A85 3.14239 0.00000 -0.00000 -0.00000 -0.00000 3.14239 D1 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D2 3.12117 0.00000 0.00001 0.00000 0.00001 3.12117 D3 0.00725 -0.00000 -0.00000 -0.00000 -0.00000 0.00725 D4 -3.11191 -0.00000 0.00000 -0.00000 -0.00000 -3.11191 D5 1.22207 -0.00000 0.00001 0.00000 0.00001 1.22208 D6 -0.89885 -0.00000 0.00001 0.00000 0.00001 -0.89884 D7 -2.99644 -0.00000 0.00001 0.00000 0.00001 -2.99643 D8 0.00661 -0.00000 -0.00000 -0.00000 -0.00000 0.00661 D9 3.08373 -0.00000 -0.00000 -0.00000 -0.00001 3.08373 D10 -0.00806 0.00000 -0.00000 0.00000 0.00000 -0.00806 D11 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D12 -3.07814 0.00000 0.00001 0.00000 0.00001 -3.07813 D13 0.07134 0.00000 0.00001 0.00000 0.00001 0.07135 D14 -1.57687 -0.00000 -0.00000 -0.00000 -0.00000 -1.57687 D15 2.56816 -0.00000 -0.00000 -0.00000 -0.00000 2.56816 D16 0.51504 -0.00000 -0.00000 -0.00000 -0.00000 0.51503 D17 1.48623 -0.00000 -0.00001 -0.00000 -0.00001 1.48622 D18 -0.65193 -0.00000 -0.00001 -0.00000 -0.00001 -0.65194 D19 -2.70505 -0.00000 -0.00001 -0.00000 -0.00001 -2.70506 D20 -0.00326 0.00000 0.00000 -0.00000 0.00000 -0.00326 D21 3.13163 -0.00000 -0.00000 0.00000 -0.00000 3.13163 D22 -0.00135 -0.00000 -0.00000 0.00000 -0.00000 -0.00135 D23 -3.13612 0.00000 0.00000 -0.00000 0.00000 -3.13612 D24 0.00556 -0.00000 0.00000 -0.00000 0.00000 0.00556 D25 3.13887 0.00000 -0.00000 -0.00000 -0.00000 3.13887 D26 -0.00653 -0.00000 -0.00000 -0.00000 -0.00000 -0.00653 D27 -3.12782 -0.00000 -0.00000 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D82 0.00216 0.00000 0.00000 -0.00000 -0.00000 0.00216 D83 0.00832 0.00000 -0.00000 -0.00000 -0.00000 0.00832 D84 -3.14082 -0.00000 -0.00000 0.00000 -0.00000 -3.14082 D85 0.00696 -0.00000 -0.00000 0.00000 0.00000 0.00696 D86 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D87 -3.11596 -0.00000 -0.00000 -0.00000 -0.00000 -3.11596 D88 0.01623 0.00000 -0.00000 -0.00000 -0.00000 0.01623 D89 3.13914 0.00000 0.00000 -0.00000 -0.00000 3.13914 D90 0.00129 0.00000 -0.00000 -0.00000 -0.00000 0.00129 D91 0.00689 0.00000 0.00000 -0.00000 -0.00000 0.00689 D92 -3.13095 -0.00000 -0.00000 -0.00000 -0.00000 -3.13096 D93 3.14069 -0.00000 -0.00000 0.00000 -0.00000 3.14069 D94 0.00238 -0.00000 -0.00000 0.00000 -0.00000 0.00238 D95 -0.00465 -0.00000 0.00000 0.00000 0.00000 -0.00465 D96 3.14022 0.00000 0.00000 -0.00000 0.00000 3.14022 D97 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D98 -3.13421 0.00000 0.00000 -0.00000 -0.00000 -3.13421 D99 3.13807 -0.00000 -0.00000 0.00000 0.00000 3.13807 D100 0.00408 0.00000 -0.00000 -0.00000 -0.00000 0.00408 D101 -3.11013 0.00000 -0.00000 0.00000 0.00000 -3.11013 D102 0.02546 -0.00000 0.00000 0.00000 0.00000 0.02546 D103 0.00023 -0.00000 -0.00000 0.00000 -0.00000 0.00023 D104 3.13583 -0.00000 -0.00000 0.00000 0.00000 3.13583 D105 -0.02050 0.00000 0.00000 -0.00000 0.00000 -0.02050 D106 3.10838 0.00000 0.00000 -0.00000 0.00000 3.10838 D107 -3.13041 0.00000 0.00000 -0.00000 0.00000 -3.13041 D108 -0.00154 0.00000 0.00000 -0.00000 0.00000 -0.00154 D109 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D110 0.00121 -0.00000 -0.00000 0.00000 -0.00000 0.00121 D111 0.00507 0.00000 -0.00000 -0.00000 -0.00000 0.00507 D112 -3.13437 0.00000 -0.00000 -0.00000 -0.00000 -3.13437 D113 -3.14079 0.00000 0.00000 -0.00000 0.00000 -3.14079 D114 -0.00006 0.00000 -0.00000 -0.00000 -0.00000 -0.00006 D115 -0.00135 0.00000 0.00000 -0.00000 0.00000 -0.00135 D116 3.13938 0.00000 -0.00000 -0.00000 -0.00000 3.13938 D117 0.00006 0.00000 -0.00000 0.00000 -0.00000 0.00006 D118 3.14050 -0.00000 -0.00000 0.00000 -0.00000 3.14050 D119 -3.14066 0.00000 0.00000 -0.00000 0.00000 -3.14066 D120 -0.00021 0.00000 -0.00000 -0.00000 -0.00000 -0.00021 D121 3.13044 -0.00000 -0.00000 0.00000 -0.00000 3.13044 D122 0.00140 -0.00000 -0.00000 0.00000 -0.00000 0.00140 D123 -0.01003 -0.00000 -0.00000 0.00000 -0.00000 -0.01003 D124 -3.13907 -0.00000 0.00000 0.00000 0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.395421D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963067 7.943616 6.660926 2 9 0 -2.017620 10.800396 2.891144 3 9 0 2.343909 9.541019 -0.062687 4 8 0 1.107462 8.410658 4.434434 5 7 0 1.136165 11.165359 5.059634 6 7 0 2.178868 10.894558 5.869984 7 7 0 2.712436 12.542359 4.419278 8 7 0 -0.481844 7.355702 6.489843 9 7 0 3.710811 4.230077 12.044761 10 6 0 3.096950 11.744486 5.450732 11 6 0 1.473362 12.143677 4.199519 12 6 0 -0.086386 10.390968 5.135930 13 6 0 -0.045357 9.171863 4.179307 14 6 0 -1.329331 8.305119 4.363563 15 6 0 -1.300557 7.076327 3.444776 16 6 0 -1.461623 7.858339 5.796293 17 6 0 -2.194856 7.254238 8.033324 18 6 0 -0.875566 7.013295 7.768697 19 6 0 2.937372 4.703021 11.324611 20 6 0 0.107868 6.426485 8.697198 21 6 0 -0.142414 6.376764 10.074656 22 6 0 0.779872 5.809652 10.939791 23 6 0 1.975709 5.289869 10.430406 24 6 0 2.242098 5.342173 9.058077 25 6 0 1.310306 5.908361 8.200776 26 6 0 0.057524 9.665802 2.741239 27 6 0 1.171722 9.358321 1.961509 28 6 0 1.260257 9.850197 0.668258 29 6 0 0.278749 10.647984 0.102638 30 6 0 -0.837667 10.960991 0.871646 31 6 0 -0.925917 10.468064 2.162621 32 1 0 4.074902 11.795126 5.907729 33 1 0 0.791970 12.527169 3.452299 34 1 0 0.984168 7.984353 5.301521 35 1 0 -2.195672 8.924087 4.116274 36 1 0 -2.751513 7.048825 8.935522 37 1 0 -1.056118 6.799169 10.478815 38 1 0 0.585214 5.774231 12.005613 39 1 0 3.171179 4.938519 8.671777 40 1 0 1.505897 5.946657 7.135451 41 1 0 1.964076 8.743450 2.368298 42 1 0 0.391085 11.011758 -0.911541 43 1 0 -1.638641 11.581029 0.486665 44 1 0 -0.933302 11.037682 4.900454 45 1 0 -0.173297 10.049969 6.169145 46 1 0 -0.411236 6.478188 3.653646 47 1 0 -2.187172 6.460184 3.608845 48 1 0 -1.280134 7.382872 2.396567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823517 0.000000 3 F 8.713361 5.416095 0.000000 4 O 4.663110 4.225958 4.799022 0.000000 5 N 5.454124 3.844724 5.507749 2.824903 0.000000 6 N 5.981066 5.147122 6.087355 3.062430 1.348047 7 N 7.640992 5.267168 5.406650 4.432507 2.188793 8 N 2.555657 5.212980 7.462985 2.804199 4.379148 9 N 9.344341 12.640123 13.291533 9.064865 10.174426 10 C 7.254997 5.796691 5.984992 4.013145 2.081592 11 C 6.586421 3.962726 5.069327 3.758257 1.345587 12 C 4.073136 2.989375 5.801239 2.416401 1.449184 13 C 4.022444 2.863792 4.882559 1.404818 2.478910 14 C 2.842121 2.977947 5.883182 2.440106 3.839812 15 C 3.722868 3.832672 5.626645 2.925477 5.026486 16 C 1.734704 4.171896 7.186176 2.959715 4.269373 17 C 1.717227 6.248893 9.559036 5.019425 5.935942 18 C 2.539747 6.279884 8.836571 4.123389 5.350301 19 C 8.189420 11.526200 12.386646 8.035527 9.179112 20 C 3.984813 7.573576 9.562206 4.807004 6.061864 21 C 4.697304 8.642209 10.906881 6.124624 7.050948 22 C 6.072239 9.874928 11.722791 7.013716 7.961582 23 C 6.755950 10.156429 11.327526 6.815047 8.004462 24 C 6.293455 9.271917 10.041365 5.664016 7.149834 25 C 4.977461 7.949798 9.085668 4.526364 6.126429 26 C 5.239641 2.369810 3.620100 2.354711 2.964303 27 C 6.417351 3.621561 2.346225 2.649067 3.586786 28 C 7.575195 4.072908 1.343195 4.034811 4.585764 29 C 7.799623 3.615565 2.348954 4.945386 5.057138 30 C 6.865686 2.344451 3.607177 4.793869 4.634331 31 C 5.545950 1.353885 4.062410 3.678136 3.623684 32 H 8.058191 6.870815 6.612352 4.736129 3.122827 33 H 6.738289 3.345210 4.866285 4.243794 2.134601 34 H 4.174962 4.769774 5.748637 0.974052 3.193808 35 H 2.832926 2.247928 6.200977 3.357905 4.124847 36 H 2.453405 7.151740 10.636829 6.083261 6.861662 37 H 4.418426 8.631747 11.410574 6.619102 7.296386 38 H 6.772164 10.728962 12.764230 8.034068 8.809906 39 H 7.120611 9.731441 9.907485 5.854038 7.480802 40 H 4.917790 7.347659 8.089185 3.677710 5.628550 41 H 6.583549 4.512016 2.586519 2.261295 3.714077 42 H 8.832106 4.506323 2.587884 5.988185 6.019441 43 H 7.287412 2.556273 4.508229 5.759966 5.365107 44 H 4.097859 2.295513 6.132934 3.359039 2.079503 45 H 3.530069 3.835356 6.740259 2.708673 2.046900 46 H 4.207499 4.673688 5.548233 2.578859 5.132331 47 H 3.481060 4.402418 6.595634 3.916703 5.940373 48 H 4.618599 3.531000 4.882542 3.303007 5.218968 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470695 6.433667 0.000000 9 N 9.213579 11.324255 7.629220 0.000000 10 C 1.319479 1.359539 5.757512 10.016206 0.000000 11 C 2.201929 1.320056 5.656246 11.365697 2.088283 12 C 2.433889 3.602149 3.346985 10.005360 3.473434 13 C 3.282262 4.361565 2.971118 10.019751 4.255467 14 C 4.613237 5.856038 2.478042 10.050363 5.709916 15 C 5.706743 6.850640 3.165561 10.352521 6.719645 16 C 4.741016 6.423315 1.301393 8.886040 6.000178 17 C 6.087811 8.068895 2.308038 7.753327 7.405088 18 C 5.291397 7.393437 1.381205 6.860458 6.598334 19 C 8.286339 10.449374 6.488662 1.157800 9.171158 20 C 5.678543 7.904952 2.466499 5.386241 6.910520 21 C 6.593792 8.840137 3.731543 4.830830 7.790160 22 C 7.315491 9.569808 4.876908 3.508051 8.409570 23 C 7.228504 9.448546 5.082840 2.596128 8.228999 24 C 6.402884 8.578015 4.250880 3.509154 7.398197 25 C 5.572177 7.763737 2.869475 4.832730 6.694415 26 C 3.974794 4.258985 4.436160 11.377571 4.571694 27 C 4.318628 4.307264 5.220209 11.593871 4.644886 28 C 5.384467 4.840115 6.568735 12.923459 5.462035 29 C 6.077296 5.305174 7.225927 13.985095 6.143832 30 C 5.838431 5.262096 6.684973 13.814209 6.087947 31 C 4.854496 4.757396 5.348725 12.572527 5.350176 32 H 2.099379 2.151779 6.388370 9.748112 1.080648 33 H 3.230186 2.150226 6.131341 12.296006 3.149486 34 H 3.196835 4.953854 1.989096 8.185381 4.315635 35 H 5.108312 6.105180 3.321275 10.944459 6.143881 36 H 6.963896 8.968284 3.350659 7.705474 8.270279 37 H 6.962663 9.159924 4.068343 5.637023 8.184482 38 H 8.148830 10.386775 5.836384 3.486445 9.215163 39 H 6.656510 8.724251 4.893688 3.488569 7.530061 40 H 5.151313 7.234405 2.520581 5.648860 6.243761 41 H 4.115240 4.381583 4.989539 10.819222 4.448709 42 H 7.014199 6.012408 8.301159 14.995918 6.952489 43 H 6.635114 5.943187 7.431670 14.705193 6.862543 44 H 3.262832 3.973284 4.035709 10.906530 4.128596 45 H 2.517044 4.195413 2.730774 9.136756 3.752602 46 H 5.578989 6.864232 2.969685 9.615409 6.578053 47 H 6.621082 7.852122 3.465581 10.532059 7.696645 48 H 6.030029 6.830247 4.170482 11.310937 6.892783 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337453 1.550170 0.000000 14 C 4.755683 2.547985 1.560059 0.000000 15 C 5.826001 3.914212 2.550751 1.534577 0.000000 16 C 5.433962 2.956613 2.519086 1.506595 2.483368 17 C 7.215297 4.762312 4.811557 3.914158 4.678269 18 C 6.676625 4.354646 4.269940 3.670102 4.345213 19 C 10.405461 8.932839 8.939944 8.923903 9.256588 20 C 7.401349 5.332681 5.288848 4.937124 5.476667 21 C 8.389593 6.364589 6.525116 6.143607 6.766535 22 C 9.275348 7.444707 7.595368 7.343219 7.880856 23 C 9.276368 7.635766 7.630913 7.538011 7.919872 24 C 8.393867 6.804072 6.610701 6.600955 6.860527 25 C 7.410521 5.606942 5.353549 5.237971 5.549800 26 C 3.204847 2.506217 1.524008 2.531158 3.007445 27 C 3.585789 3.567372 2.536667 3.624137 3.676920 28 C 4.216072 4.697443 3.806866 4.769540 4.686275 29 C 4.522016 5.053060 4.347782 5.121565 5.140119 30 C 4.220703 4.367318 3.843092 4.414621 4.682508 31 C 3.565553 3.090522 2.553928 3.112109 3.645292 32 H 3.131690 4.459109 5.181263 6.615915 7.564968 33 H 1.081526 2.858230 3.533798 4.812070 5.838698 34 H 4.330553 2.639185 1.931182 2.516929 3.080905 35 H 4.882058 2.764149 2.165461 1.093078 2.160176 36 H 8.138600 5.719241 5.869596 4.950119 5.679289 37 H 8.625056 6.510593 6.806990 6.303874 7.043739 38 H 10.114038 8.304086 8.555267 8.274769 8.862252 39 H 8.648583 7.269329 6.960574 7.081616 7.203345 40 H 6.857392 5.126924 4.641889 4.613483 4.772150 41 H 3.893033 3.818179 2.738815 3.875531 3.820462 42 H 5.345605 6.097972 5.430693 6.173528 6.109564 43 H 4.877131 5.043947 4.688095 5.085037 5.399728 44 H 2.739811 1.091309 2.188556 2.812826 4.236296 45 H 3.312782 1.091497 2.178737 2.764243 4.187534 46 H 5.995619 4.196729 2.768767 2.164384 1.091919 47 H 6.786052 4.711301 3.502286 2.170087 1.092080 48 H 5.787714 4.240021 2.811285 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737538 6.609164 5.702665 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715906 3.024817 2.502026 3.721409 1.400894 22 C 5.973022 4.402656 3.774264 2.455102 2.421011 23 C 6.315639 5.195995 4.264348 1.438329 2.790114 24 C 5.539663 4.938894 3.764967 2.455423 2.420930 25 C 4.155424 3.758403 2.487088 3.722705 1.400266 26 C 3.861099 6.236588 5.760363 10.324582 6.780055 27 C 4.887742 7.254513 6.588928 10.604576 7.422732 28 C 6.137823 8.539380 7.938891 11.952573 8.804185 29 C 6.574855 8.973964 8.562235 12.974727 9.576884 30 C 5.853880 8.177507 7.947015 12.754512 9.093681 31 C 4.505687 6.812051 6.585291 11.493598 7.752662 32 H 6.794395 8.027932 7.129954 8.996362 7.234694 33 H 5.689548 7.596757 7.198248 11.304571 8.074360 34 H 2.498514 4.254647 3.238599 7.131603 3.837379 35 H 2.120639 4.258131 4.328279 9.804369 5.703435 36 H 3.489110 1.079825 2.209507 6.601057 2.936011 37 H 4.817913 2.735733 2.724553 4.588809 2.160536 38 H 6.862121 5.069348 4.649797 2.672808 3.405717 39 H 6.185193 5.879159 4.636420 2.673509 3.405666 40 H 3.775453 4.026353 2.685159 4.598349 2.150296 41 H 4.926457 7.183800 6.342027 9.873597 6.990622 42 H 7.640132 10.040751 9.640469 14.000256 10.650484 43 H 6.487056 8.716798 8.629859 13.627471 9.850505 44 H 3.345126 5.071572 4.942251 9.817323 6.063203 45 H 2.569444 3.921477 3.503304 8.052636 4.427160 46 H 2.756640 4.792195 4.175594 8.556173 5.070459 47 H 2.695587 4.495175 4.396659 9.427705 5.582086 48 H 3.437607 5.711943 5.400004 10.231272 6.522206 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791004 2.428474 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039699 9.088890 9.052707 7.960437 6.744951 27 C 8.742986 9.662099 9.429789 8.224137 7.130911 28 C 10.124848 11.048129 10.798518 9.574725 8.501729 29 C 10.856420 11.878740 11.758055 10.592745 9.439702 30 C 10.305043 11.424547 11.465017 10.395851 9.157456 31 C 8.941640 10.082124 10.177888 9.157423 7.889925 32 H 8.031668 8.485562 8.196315 7.411104 6.896017 33 H 9.086043 10.059210 10.122931 9.227772 8.162434 34 H 5.161042 6.046582 5.877828 4.761850 3.580753 35 H 6.797576 8.069321 8.395012 7.546212 6.170060 36 H 2.925182 4.245388 5.260725 5.278619 4.282392 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875633 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332254 9.136739 8.770686 7.509935 6.517894 42 H 11.935842 12.948634 12.801985 11.617389 10.484463 43 H 11.011478 12.183014 12.309354 11.289489 10.019130 44 H 7.008711 8.169507 8.489998 7.733551 6.498911 45 H 5.361568 6.453517 6.740559 6.028549 4.845774 46 H 6.427435 7.413068 7.282450 6.126874 4.895386 47 H 6.781940 7.935321 8.076690 7.110732 5.798508 48 H 7.826859 8.927783 8.917609 7.806810 6.524830 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540758 5.471665 6.257558 7.030348 7.084578 33 H 3.038493 3.522536 3.890547 3.874914 3.430510 34 H 3.200153 3.616441 5.002471 5.883955 5.639437 35 H 2.741852 4.021308 4.968897 5.020344 4.064575 36 H 7.287551 8.328410 9.606749 10.007811 9.164821 37 H 8.326335 9.168262 10.531922 11.147210 10.472162 38 H 10.062376 10.680530 12.066681 12.865776 12.364962 39 H 8.198373 8.280108 9.582929 10.695526 10.638753 40 H 5.936238 6.206514 7.557946 8.548031 8.358893 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166664 1.083613 44 H 2.743356 3.986073 4.912566 4.963867 4.030673 45 H 3.457080 4.471203 5.688123 6.112649 5.416165 46 H 3.348597 3.696519 4.803840 5.520230 5.293098 47 H 4.008414 4.732345 5.658976 5.992656 5.437893 48 H 2.668313 3.178564 3.940600 4.284061 3.914600 31 32 33 34 35 31 C 0.000000 32 H 6.387106 0.000000 33 H 2.975620 4.164453 0.000000 34 H 4.435080 4.943896 4.908537 0.000000 35 H 2.795157 7.125466 4.727479 3.521263 0.000000 36 H 7.803601 8.848437 8.522573 5.294950 5.201030 37 H 9.090480 8.495986 9.251883 5.689622 6.804101 38 H 11.009091 9.252745 10.899729 7.070266 8.938489 39 H 9.472654 7.447800 9.512686 5.041701 8.089527 40 H 7.147439 6.504743 7.574856 2.790647 5.628689 41 H 3.371744 5.127950 4.106752 3.184374 4.515700 42 H 3.388299 7.790161 4.636839 6.936791 6.027322 43 H 2.134360 7.878981 3.949434 6.557289 4.532514 44 H 2.796471 5.164342 2.700423 3.627721 2.583757 45 H 4.097984 4.600120 3.801251 2.521759 3.093847 46 H 4.290357 7.312739 6.170771 2.632713 3.062786 47 H 4.443583 8.541665 6.760776 3.904567 2.515627 48 H 3.114259 7.776416 5.645526 3.731970 2.484139 36 37 38 39 40 36 H 0.000000 37 H 2.306175 0.000000 38 H 4.709967 2.464869 0.000000 39 H 6.292950 4.959580 4.301173 0.000000 40 H 4.751901 4.297531 4.959421 2.479880 0.000000 41 H 8.260566 8.870303 10.178180 7.461129 5.545965 42 H 11.070023 12.230311 13.939951 11.681316 9.573513 43 H 9.652075 11.092726 13.090095 11.586775 9.265022 44 H 5.958074 7.007010 8.971794 8.262531 6.071527 45 H 4.827723 5.469948 7.274726 6.601183 4.537688 46 H 5.805233 6.863077 8.440605 6.354992 4.010099 47 H 5.388735 6.970702 8.869181 7.527329 5.132195 48 H 6.710773 8.106394 9.919728 8.072627 5.681699 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479968 5.961037 4.502695 0.000000 45 H 4.552119 7.167962 6.064812 1.778415 0.000000 46 H 3.525002 6.483665 6.129867 4.755635 4.375154 47 H 4.897461 6.913619 6.022620 4.918733 4.847410 48 H 3.518077 5.187038 4.626097 4.443802 4.750877 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775862 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361363 0.0722607 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9200968043 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000021 0.000002 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000030 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3150. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2365 53. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1876. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 2787 2668. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000106 -0.000003404 -0.000001621 2 9 -0.000000997 -0.000001452 -0.000000324 3 9 0.000001343 0.000003430 0.000001130 4 8 0.000000521 0.000000946 0.000000303 5 7 -0.000002272 0.000000894 0.000001089 6 7 -0.000002275 0.000001512 0.000001457 7 7 -0.000003371 0.000002519 0.000002204 8 7 0.000000641 -0.000000923 -0.000000722 9 7 0.000001242 0.000001196 0.000000181 10 6 -0.000002959 0.000002503 0.000002017 11 6 -0.000002759 0.000001444 0.000001434 12 6 -0.000001581 -0.000000306 0.000000378 13 6 -0.000000094 0.000000019 0.000000083 14 6 0.000000643 -0.000001224 -0.000000693 15 6 0.000002152 -0.000000920 -0.000001064 16 6 0.000000365 -0.000001756 -0.000000965 17 6 0.000000006 -0.000003083 -0.000001408 18 6 0.000000528 -0.000001798 -0.000000925 19 6 0.000000927 0.000000815 -0.000000159 20 6 0.000000598 -0.000001147 -0.000000667 21 6 0.000000055 -0.000001759 -0.000000801 22 6 0.000000371 -0.000001230 -0.000000623 23 6 0.000000972 0.000000046 -0.000000218 24 6 0.000001399 0.000000722 -0.000000010 25 6 0.000001326 0.000000065 -0.000000331 26 6 0.000000032 0.000000584 0.000000233 27 6 0.000000736 0.000001743 0.000000559 28 6 0.000000783 0.000002236 0.000000713 29 6 0.000000217 0.000001505 0.000000606 30 6 -0.000000312 0.000000217 0.000000252 31 6 -0.000000472 -0.000000157 -0.000000005 32 1 -0.000003195 0.000003307 0.000002491 33 1 -0.000002846 0.000000993 0.000001356 34 1 0.000000601 0.000000658 0.000000111 35 1 0.000000213 -0.000001934 -0.000000936 36 1 -0.000000087 -0.000003877 -0.000001658 37 1 -0.000000513 -0.000002706 -0.000001076 38 1 -0.000000187 -0.000001647 -0.000000701 39 1 0.000001939 0.000001702 0.000000149 40 1 0.000001656 0.000000606 -0.000000275 41 1 0.000001090 0.000002372 0.000000753 42 1 0.000000360 0.000001879 0.000000744 43 1 -0.000000738 -0.000000390 0.000000076 44 1 -0.000002081 -0.000001012 0.000000181 45 1 -0.000001698 -0.000000644 0.000000244 46 1 0.000002620 -0.000000162 -0.000000916 47 1 0.000002674 -0.000001780 -0.000001635 48 1 0.000002319 -0.000000603 -0.000001010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003877 RMS 0.000001444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000033 Search for a local minimum. Step number 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= 1.41D-11 DEPred=-3.40D-11 R=-4.15D-01 Trust test=-4.15D-01 RLast= 9.70D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04585 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-1.79469874D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21330456D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001642 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 -0.00000 0.00000 0.00000 0.00000 3.27812 R2 3.24509 0.00000 0.00000 0.00000 0.00000 3.24509 R3 2.55847 -0.00000 0.00000 0.00000 0.00000 2.55847 R4 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 0.00000 0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 -0.00000 0.00000 0.00000 0.00000 1.84069 R7 2.54744 0.00000 0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 0.00000 0.00000 0.00000 0.00000 2.54279 R9 2.73856 0.00000 0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 -0.00000 0.00000 0.00000 0.00000 2.49345 R11 2.56916 0.00000 0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 -0.00000 0.00000 -0.00000 -0.00000 2.45928 R14 2.61010 0.00000 0.00000 0.00000 0.00000 2.61010 R15 2.18792 0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 R17 2.04379 -0.00000 0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 -0.00000 0.00000 0.00000 0.00000 2.92940 R19 2.06227 0.00000 0.00000 -0.00000 -0.00000 2.06227 R20 2.06263 0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.94808 0.00000 0.00000 -0.00000 -0.00000 2.94808 R22 2.87996 0.00000 0.00000 0.00000 0.00000 2.87996 R23 2.89993 -0.00000 0.00000 0.00000 0.00000 2.89993 R24 2.84705 -0.00000 0.00000 0.00000 0.00000 2.84705 R25 2.06562 -0.00000 0.00000 0.00000 0.00000 2.06562 R26 2.06343 -0.00000 0.00000 0.00000 0.00000 2.06343 R27 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58320 0.00000 0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R31 2.78605 0.00000 0.00000 -0.00000 -0.00000 2.78605 R32 2.71805 -0.00000 0.00000 -0.00000 -0.00000 2.71805 R33 2.64731 -0.00000 0.00000 -0.00000 -0.00000 2.64731 R34 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R35 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R37 2.64540 -0.00000 0.00000 -0.00000 -0.00000 2.64540 R38 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 R39 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R40 2.62105 -0.00000 0.00000 -0.00000 -0.00000 2.62105 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63477 0.00000 0.00000 0.00000 0.00000 2.63477 R44 2.63587 -0.00000 0.00000 0.00000 0.00000 2.63587 R45 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R46 2.04525 0.00000 0.00000 0.00000 0.00000 2.04525 R47 2.61831 0.00000 0.00000 -0.00000 -0.00000 2.61831 R48 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61669 -0.00000 0.00000 -0.00000 -0.00000 2.61669 R51 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 A1 1.56220 0.00000 0.00000 0.00000 0.00000 1.56220 A2 1.87019 0.00000 0.00000 -0.00000 -0.00000 1.87019 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11010 0.00000 0.00000 0.00000 0.00000 2.11010 A5 2.25696 -0.00000 0.00000 -0.00000 -0.00000 2.25695 A6 1.79034 -0.00000 0.00000 -0.00000 -0.00000 1.79034 A7 1.78701 0.00000 0.00000 0.00000 0.00000 1.78701 A8 1.95474 0.00000 0.00000 0.00000 0.00000 1.95474 A9 2.00678 0.00000 0.00000 0.00000 0.00000 2.00678 A10 2.12408 -0.00000 0.00000 -0.00000 -0.00000 2.12408 A11 2.15231 -0.00000 0.00000 0.00000 0.00000 2.15231 A12 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A13 2.14307 0.00000 0.00000 -0.00000 -0.00000 2.14307 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94488 -0.00000 0.00000 0.00000 0.00000 1.94488 A16 1.90357 0.00000 0.00000 -0.00000 -0.00000 1.90357 A17 1.85871 0.00000 0.00000 0.00000 0.00000 1.85871 A18 1.93203 0.00000 0.00000 -0.00000 -0.00000 1.93203 A19 1.91832 0.00000 0.00000 0.00000 0.00000 1.91832 A20 1.90455 -0.00000 0.00000 0.00000 0.00000 1.90455 A21 1.91323 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-8.988367D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963079 7.943578 6.660914 2 9 0 -2.017612 10.800406 2.891154 3 9 0 2.343905 9.541016 -0.062688 4 8 0 1.107460 8.410645 4.434429 5 7 0 1.136176 11.165352 5.059631 6 7 0 2.178889 10.894545 5.869965 7 7 0 2.712436 12.542361 4.419270 8 7 0 -0.481844 7.355707 6.489846 9 7 0 3.710814 4.230106 12.044775 10 6 0 3.096965 11.744478 5.450710 11 6 0 1.473360 12.143679 4.199521 12 6 0 -0.086375 10.390961 5.135936 13 6 0 -0.045355 9.171859 4.179309 14 6 0 -1.329334 8.305122 4.363565 15 6 0 -1.300572 7.076336 3.444770 16 6 0 -1.461626 7.858333 5.796292 17 6 0 -2.194868 7.254201 8.033312 18 6 0 -0.875571 7.013283 7.768694 19 6 0 2.937375 4.703044 11.324621 20 6 0 0.107866 6.426484 8.697198 21 6 0 -0.142419 6.376762 10.074656 22 6 0 0.779868 5.809659 10.939794 23 6 0 1.975710 5.289883 10.430413 24 6 0 2.242102 5.342187 9.058084 25 6 0 1.310309 5.908367 8.200780 26 6 0 0.057526 9.665802 2.741242 27 6 0 1.171721 9.358318 1.961509 28 6 0 1.260256 9.850197 0.668260 29 6 0 0.278752 10.647991 0.102644 30 6 0 -0.837662 10.961001 0.871655 31 6 0 -0.925912 10.468071 2.162628 32 1 0 4.074922 11.795115 5.907695 33 1 0 0.791958 12.527176 3.452313 34 1 0 0.984169 7.984345 5.301519 35 1 0 -2.195671 8.924099 4.116282 36 1 0 -2.751527 7.048769 8.935504 37 1 0 -1.056127 6.799162 10.478811 38 1 0 0.585208 5.774238 12.005615 39 1 0 3.171187 4.938540 8.671788 40 1 0 1.505902 5.946663 7.135456 41 1 0 1.964072 8.743442 2.368296 42 1 0 0.391088 11.011768 -0.911534 43 1 0 -1.638633 11.581045 0.486677 44 1 0 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6.248902 9.559038 5.019431 5.935970 18 C 2.539747 6.279885 8.836572 4.123390 5.350310 19 C 8.189419 11.526191 12.386646 8.035524 9.179099 20 C 3.984812 7.573572 9.562207 4.807003 6.061864 21 C 4.697304 8.642203 10.906881 6.124625 7.050949 22 C 6.072238 9.874920 11.722792 7.013716 7.961578 23 C 6.755950 10.156422 11.327527 6.815045 8.004452 24 C 6.293455 9.271912 10.041366 5.664012 7.149822 25 C 4.977461 7.949795 9.085668 4.526361 6.126421 26 C 5.239650 2.369810 3.620101 2.354710 2.964298 27 C 6.417356 3.621561 2.346225 2.649066 3.586780 28 C 7.575200 4.072908 1.343195 4.034810 4.585757 29 C 7.799629 3.615565 2.348954 4.945385 5.057129 30 C 6.865694 2.344451 3.607177 4.793869 4.634321 31 C 5.545961 1.353885 4.062410 3.678136 3.623676 32 H 8.058234 6.870804 6.612327 4.736136 3.122826 33 H 6.738308 3.345194 4.866306 4.243810 2.134601 34 H 4.174971 4.769774 5.748637 0.974052 3.193810 35 H 2.832928 2.247926 6.200979 3.357905 4.124843 36 H 2.453405 7.151753 10.636832 6.083269 6.861697 37 H 4.418427 8.631740 11.410574 6.619104 7.296391 38 H 6.772164 10.728953 12.764231 8.034068 8.809902 39 H 7.120610 9.731436 9.907485 5.854033 7.480785 40 H 4.917789 7.347658 8.089185 3.677705 5.628540 41 H 6.583553 4.512016 2.586519 2.261293 3.714074 42 H 8.832111 4.506323 2.587884 5.988184 6.019431 43 H 7.287421 2.556273 4.508229 5.759965 5.365097 44 H 4.097883 2.295516 6.132939 3.359040 2.079502 45 H 3.530108 3.835362 6.740256 2.708671 2.046901 46 H 4.207485 4.673681 5.548226 2.578859 5.132333 47 H 3.481031 4.402414 6.595635 3.916703 5.940374 48 H 4.618582 3.530991 4.882545 3.303013 5.218968 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470696 6.433669 0.000000 9 N 9.213567 11.324252 7.629220 0.000000 10 C 1.319479 1.359539 5.757516 10.016202 0.000000 11 C 2.201929 1.320056 5.656243 11.365688 2.088283 12 C 2.433889 3.602149 3.346973 10.005340 3.473434 13 C 3.282260 4.361569 2.971112 10.019745 4.255468 14 C 4.613240 5.856040 2.478044 10.050365 5.709919 15 C 5.706745 6.850644 3.165573 10.352541 6.719649 16 C 4.741029 6.423325 1.301393 8.886041 6.000191 17 C 6.087851 8.068927 2.308038 7.753325 7.405128 18 C 5.291416 7.393452 1.381205 6.860457 6.598355 19 C 8.286330 10.449372 6.488662 1.157800 9.171156 20 C 5.678552 7.904961 2.466499 5.386240 6.910533 21 C 6.593805 8.840147 3.731542 4.830829 7.790177 22 C 7.315497 9.569814 4.876907 3.508050 8.409582 23 C 7.228499 9.448547 5.082841 2.596128 8.229001 24 C 6.402872 8.578014 4.250882 3.509154 7.398194 25 C 5.572172 7.763740 2.869478 4.832730 6.694417 26 C 3.974782 4.258981 4.436157 11.377567 4.571684 27 C 4.318612 4.307264 5.220207 11.593869 4.644873 28 C 5.384448 4.840109 6.568733 12.923458 5.462017 29 C 6.077277 5.305160 7.225925 13.985092 6.143811 30 C 5.838416 5.262078 6.684970 13.814203 6.087928 31 C 4.854484 4.757383 5.348721 12.572520 5.350162 32 H 2.099379 2.151779 6.388377 9.748112 1.080648 33 H 3.230186 2.150226 6.131335 12.295995 3.149486 34 H 3.196834 4.953865 1.989096 8.185378 4.315642 35 H 5.108311 6.105174 3.321274 10.944457 6.143877 36 H 6.963945 8.968323 3.350659 7.705471 8.270328 37 H 6.962683 9.159937 4.068340 5.637022 8.184505 38 H 8.148839 10.386781 5.836382 3.486444 9.215176 39 H 6.656490 8.724246 4.893691 3.488569 7.530050 40 H 5.151302 7.234406 2.520586 5.648860 6.243758 41 H 4.115225 4.381590 4.989538 10.819222 4.448701 42 H 7.014179 6.012391 8.301157 14.995915 6.952466 43 H 6.635099 5.943166 7.431666 14.705186 6.862522 44 H 3.262833 3.973281 4.035693 10.906505 4.128595 45 H 2.517047 4.195413 2.730761 9.136730 3.752604 46 H 5.578992 6.864240 2.969703 9.615438 6.578059 47 H 6.621086 7.852125 3.465594 10.532082 7.696649 48 H 6.030029 6.830249 4.170493 11.310960 6.892784 11 12 13 14 15 11 C 0.000000 12 C 2.526196 0.000000 13 C 3.337457 1.550170 0.000000 14 C 4.755683 2.547985 1.560059 0.000000 15 C 5.826003 3.914212 2.550751 1.534577 0.000000 16 C 5.433968 2.956617 2.519088 1.506595 2.483367 17 C 7.215320 4.762331 4.811565 3.914158 4.678261 18 C 6.676633 4.354647 4.269940 3.670103 4.345218 19 C 10.405453 8.932821 8.939937 8.923905 9.256607 20 C 7.401351 5.332672 5.288845 4.937125 5.476679 21 C 8.389594 6.364581 6.525113 6.143607 6.766544 22 C 9.275345 7.444694 7.595363 7.343219 7.880869 23 C 9.276362 7.635749 7.630907 7.538012 7.919890 24 C 8.393861 6.804055 6.610695 6.600959 6.860548 25 C 7.410518 5.606928 5.353544 5.237974 5.549819 26 C 3.204846 2.506216 1.524008 2.531158 3.007443 27 C 3.585794 3.567372 2.536667 3.624137 3.676920 28 C 4.216073 4.697443 3.806866 4.769540 4.686273 29 C 4.522010 5.053059 4.347782 5.121564 5.140116 30 C 4.220692 4.367319 3.843092 4.414620 4.682502 31 C 3.565544 3.090522 2.553928 3.112108 3.645288 32 H 3.131690 4.459109 5.181262 6.615918 7.564973 33 H 1.081526 2.858229 3.533804 4.812068 5.838699 34 H 4.330562 2.639181 1.931182 2.516933 3.080916 35 H 4.882050 2.764147 2.165460 1.093078 2.160176 36 H 8.138631 5.719266 5.869605 4.950120 5.679277 37 H 8.625060 6.510588 6.806987 6.303872 7.043743 38 H 10.114035 8.304074 8.555262 8.274768 8.862263 39 H 8.648574 7.269309 6.960568 7.081621 7.203369 40 H 6.857389 5.126910 4.641885 4.613489 4.772172 41 H 3.893044 3.818178 2.738815 3.875532 3.820464 42 H 5.345598 6.097972 5.430694 6.173528 6.109560 43 H 4.877116 5.043948 4.688096 5.085036 5.399722 44 H 2.739807 1.091309 2.188556 2.812822 4.236292 45 H 3.312781 1.091497 2.178737 2.764247 4.187539 46 H 5.995624 4.196729 2.768765 2.164384 1.091919 47 H 6.786052 4.711301 3.502286 2.170087 1.092080 48 H 5.787714 4.240022 2.811287 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430408 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737538 6.609162 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715905 3.024818 2.502025 3.721408 1.400894 22 C 5.973021 4.402657 3.774263 2.455101 2.421011 23 C 6.315639 5.195994 4.264347 1.438328 2.790114 24 C 5.539665 4.938892 3.764967 2.455422 2.420930 25 C 4.155425 3.758401 2.487088 3.722705 1.400266 26 C 3.861100 6.236594 5.760364 10.324577 6.780053 27 C 4.887743 7.254518 6.588929 10.604574 7.422732 28 C 6.137823 8.539384 7.938892 11.952571 8.804185 29 C 6.574856 8.973968 8.562236 12.974723 9.576883 30 C 5.853881 8.177513 7.947016 12.754507 9.093679 31 C 4.505688 6.812059 6.585291 11.493591 7.752660 32 H 6.794411 8.027977 7.129980 8.996365 7.234713 33 H 5.689549 7.596773 7.198251 11.304561 8.074358 34 H 2.498518 4.254654 3.238602 7.131600 3.837379 35 H 2.120639 4.258132 4.328278 9.804367 5.703433 36 H 3.489111 1.079825 2.209507 6.601054 2.936011 37 H 4.817911 2.735736 2.724552 4.588809 2.160536 38 H 6.862119 5.069349 4.649797 2.672808 3.405717 39 H 6.185195 5.879156 4.636420 2.673509 3.405666 40 H 3.775456 4.026350 2.685159 4.598348 2.150296 41 H 4.926457 7.183803 6.342028 9.873596 6.990622 42 H 7.640132 10.040755 9.640470 14.000253 10.650483 43 H 6.487057 8.716804 8.629859 13.627464 9.850503 44 H 3.345124 5.071585 4.942245 9.817299 6.063189 45 H 2.569453 3.921504 3.503307 8.052611 4.427149 46 H 2.756642 4.792190 4.175603 8.556201 5.070477 47 H 2.695584 4.495159 4.396662 9.427726 5.582097 48 H 3.437607 5.711936 5.400009 10.231293 6.522218 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791004 2.428474 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039696 9.088887 9.052703 7.960434 6.744949 27 C 8.742985 9.662098 9.429787 8.224136 7.130910 28 C 10.124848 11.048128 10.798517 9.574724 8.501729 29 C 10.856418 11.878737 11.758052 10.592743 9.439701 30 C 10.305040 11.424542 11.465012 10.395848 9.157454 31 C 8.941636 10.082119 10.177883 9.157419 7.889922 32 H 8.031692 8.485581 8.196323 7.411104 6.896023 33 H 9.086038 10.059203 10.122922 9.227766 8.162430 34 H 5.161043 6.046581 5.877825 4.761846 3.580750 35 H 6.797572 8.069317 8.395010 7.546213 6.170062 36 H 2.925185 4.245389 5.260723 5.278616 4.282389 37 H 1.084724 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408798 3.875633 39 H 3.875114 3.408974 2.155311 1.084138 2.150646 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332255 9.136739 8.770686 7.509934 6.517893 42 H 11.935840 12.948632 12.801982 11.617387 10.484462 43 H 11.011473 12.183008 12.309349 11.289485 10.019127 44 H 7.008696 8.169488 8.489976 7.733530 6.498893 45 H 5.361558 6.453501 6.740537 6.028526 4.845755 46 H 6.427452 7.413089 7.282476 6.126902 4.895411 47 H 6.781948 7.935333 8.076709 7.110755 5.798528 48 H 7.826868 8.927797 8.917628 7.806832 6.524850 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540747 5.471649 6.257534 7.030322 7.084556 33 H 3.038499 3.522553 3.890562 3.874920 3.430505 34 H 3.200153 3.616441 5.002471 5.883955 5.639437 35 H 2.741853 4.021309 4.968899 5.020345 4.064575 36 H 7.287559 8.328415 9.606754 10.007817 9.164830 37 H 8.326333 9.168262 10.531921 11.147207 10.472158 38 H 10.062372 10.680529 12.066680 12.865773 12.364956 39 H 8.198370 8.280106 9.582928 10.695525 10.638750 40 H 5.936236 6.206512 7.557946 8.548031 8.358893 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874755 3.381178 2.166664 1.083613 44 H 2.743359 3.986076 4.912570 4.963872 4.030678 45 H 3.457080 4.471201 5.688121 6.112649 5.416167 46 H 3.348591 3.696513 4.803832 5.520221 5.293089 47 H 4.008414 4.732346 5.658976 5.992654 5.437891 48 H 2.668313 3.178568 3.940601 4.284058 3.914593 31 32 33 34 35 31 C 0.000000 32 H 6.387090 0.000000 33 H 2.975614 4.164453 0.000000 34 H 4.435081 4.943903 4.908546 0.000000 35 H 2.795157 7.125464 4.727468 3.521265 0.000000 36 H 7.803611 8.848493 8.522594 5.294958 5.201032 37 H 9.090476 8.496017 9.251878 5.689624 6.804094 38 H 11.009085 9.252767 10.899720 7.070265 8.938483 39 H 9.472650 7.447790 9.512679 5.041696 8.089529 40 H 7.147438 6.504741 7.574854 2.790642 5.628693 41 H 3.371744 5.127938 4.106774 3.184374 4.515702 42 H 3.388299 7.790132 4.636844 6.936790 6.027323 43 H 2.134360 7.878958 3.949422 6.557289 4.532514 44 H 2.796475 5.164341 2.700417 3.627716 2.583749 45 H 4.097987 4.600123 3.801248 2.521752 3.093850 46 H 4.290349 7.312746 6.170775 2.632725 3.062786 47 H 4.443581 8.541671 6.760775 3.904575 2.515629 48 H 3.114253 7.776417 5.645527 3.731982 2.484138 36 37 38 39 40 36 H 0.000000 37 H 2.306184 0.000000 38 H 4.709970 2.464869 0.000000 39 H 6.292945 4.959580 4.301173 0.000000 40 H 4.751896 4.297531 4.959421 2.479880 0.000000 41 H 8.260570 8.870304 10.178181 7.461127 5.545963 42 H 11.070029 12.230308 13.939948 11.681315 9.573513 43 H 9.652084 11.092721 13.090088 11.586772 9.265021 44 H 5.958093 7.006996 8.971774 8.262510 6.071512 45 H 4.827756 5.469944 7.274711 6.601156 4.537669 46 H 5.805225 6.863088 8.440625 6.355023 4.010127 47 H 5.388714 6.970703 8.869192 7.527356 5.132218 48 H 6.710762 8.106397 9.919740 8.072654 5.681723 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479969 5.961042 4.502700 0.000000 45 H 4.552115 7.167962 6.064815 1.778415 0.000000 46 H 3.524999 6.483655 6.129858 4.755631 4.375157 47 H 4.897463 6.913617 6.022616 4.918729 4.847415 48 H 3.518084 5.187034 4.626088 4.443798 4.750881 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775862 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361360 0.0722608 0.0650451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9198296534 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000030 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 53. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1106 588. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1830. Iteration 1 A^-1*A deviation from orthogonality is 3.69D-15 for 1630 132. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000070 -0.000003404 -0.000001554 2 9 -0.000001005 -0.000001426 -0.000000320 3 9 0.000001431 0.000003439 0.000001079 4 8 0.000000544 0.000000917 0.000000479 5 7 -0.000002308 0.000000864 0.000001004 6 7 -0.000002373 0.000001768 0.000001535 7 7 -0.000003066 0.000002378 0.000001953 8 7 0.000000668 -0.000001344 -0.000000764 9 7 0.000001254 0.000001196 0.000000122 10 6 -0.000002944 0.000002564 0.000002247 11 6 -0.000002935 0.000001357 0.000001617 12 6 -0.000001546 -0.000000458 0.000000270 13 6 -0.000000150 0.000000224 -0.000000038 14 6 0.000000602 -0.000001299 -0.000000769 15 6 0.000002218 -0.000000893 -0.000001078 16 6 0.000000435 -0.000001538 -0.000000889 17 6 0.000000159 -0.000002843 -0.000001324 18 6 0.000000452 -0.000001848 -0.000000965 19 6 0.000001234 0.000000576 0.000000227 20 6 0.000000582 -0.000001159 -0.000000679 21 6 0.000000042 -0.000001703 -0.000000931 22 6 0.000000057 -0.000001107 -0.000000504 23 6 0.000000842 0.000000126 -0.000000302 24 6 0.000001482 0.000000715 -0.000000361 25 6 0.000001172 0.000000146 -0.000000372 26 6 0.000000095 0.000000483 0.000000148 27 6 0.000000643 0.000001840 0.000000606 28 6 0.000000686 0.000002217 0.000000922 29 6 0.000000287 0.000001490 0.000000527 30 6 -0.000000374 0.000000246 0.000000156 31 6 -0.000000395 -0.000000331 0.000000198 32 1 -0.000003193 0.000003338 0.000002497 33 1 -0.000002824 0.000001000 0.000001312 34 1 0.000000559 0.000000674 0.000000054 35 1 0.000000186 -0.000001994 -0.000000945 36 1 -0.000000051 -0.000003782 -0.000001691 37 1 -0.000000461 -0.000002723 -0.000001068 38 1 -0.000000170 -0.000001660 -0.000000657 39 1 0.000002002 0.000001654 0.000000148 40 1 0.000001675 0.000000599 -0.000000226 41 1 0.000001065 0.000002429 0.000000713 42 1 0.000000340 0.000001887 0.000000724 43 1 -0.000000779 -0.000000387 0.000000039 44 1 -0.000002093 -0.000000986 0.000000162 45 1 -0.000001722 -0.000000678 0.000000212 46 1 0.000002618 -0.000000181 -0.000000904 47 1 0.000002663 -0.000001775 -0.000001636 48 1 0.000002326 -0.000000611 -0.000000975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003782 RMS 0.000001443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000441 RMS 0.000000102 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= 1.59D-11 DEPred=-8.99D-12 R=-1.77D+00 Trust test=-1.77D+00 RLast= 8.26D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04585 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-2.39583620D-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: 0.24748 0.75252 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001463 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27812 -0.00000 -0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 0.00000 -0.00000 0.00000 -0.00000 3.24509 R3 2.55847 -0.00000 -0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 0.00000 0.00000 0.00000 0.00000 2.65472 R6 1.84069 -0.00000 -0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 0.00000 0.00000 0.00000 0.00000 2.54744 R8 2.54279 -0.00000 -0.00000 0.00000 -0.00000 2.54279 R9 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 -0.00000 -0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R12 2.49454 0.00000 0.00000 -0.00000 0.00000 2.49454 R13 2.45928 0.00000 0.00000 0.00000 0.00000 2.45928 R14 2.61010 -0.00000 -0.00000 0.00000 -0.00000 2.61010 R15 2.18792 0.00000 -0.00000 0.00000 0.00000 2.18792 R16 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R17 2.04379 0.00000 0.00000 -0.00000 0.00000 2.04379 R18 2.92940 -0.00000 -0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 R20 2.06263 -0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.94808 -0.00000 0.00000 0.00000 0.00000 2.94808 R22 2.87996 -0.00000 -0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 -0.00000 -0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 -0.00000 -0.00000 -0.00000 -0.00000 2.84705 R25 2.06562 -0.00000 -0.00000 -0.00000 -0.00000 2.06562 R26 2.06343 -0.00000 -0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R28 2.06416 -0.00000 -0.00000 0.00000 0.00000 2.06416 R29 2.58320 0.00000 0.00000 0.00000 0.00000 2.58320 R30 2.04057 -0.00000 -0.00000 0.00000 -0.00000 2.04057 R31 2.78605 -0.00000 0.00000 -0.00000 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-0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D98 -3.13421 0.00000 -0.00000 0.00000 -0.00000 -3.13421 D99 3.13807 -0.00000 0.00000 -0.00000 0.00000 3.13807 D100 0.00408 0.00000 -0.00000 0.00000 -0.00000 0.00408 D101 -3.11014 0.00000 0.00000 -0.00000 0.00000 -3.11013 D102 0.02546 -0.00000 0.00000 -0.00000 0.00000 0.02546 D103 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D104 3.13583 -0.00000 0.00000 -0.00000 -0.00000 3.13583 D105 -0.02050 -0.00000 -0.00000 0.00000 -0.00000 -0.02050 D106 3.10838 0.00000 -0.00000 0.00000 -0.00000 3.10838 D107 -3.13041 0.00000 0.00000 0.00000 0.00000 -3.13041 D108 -0.00154 0.00000 -0.00000 0.00000 0.00000 -0.00154 D109 3.14065 -0.00000 -0.00000 -0.00000 -0.00000 3.14065 D110 0.00121 -0.00000 -0.00000 -0.00000 -0.00000 0.00121 D111 0.00507 0.00000 -0.00000 0.00000 -0.00000 0.00507 D112 -3.13437 0.00000 -0.00000 0.00000 -0.00000 -3.13437 D113 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D114 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D115 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D116 3.13938 0.00000 -0.00000 -0.00000 -0.00000 3.13938 D117 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 3.14050 -0.00000 -0.00000 -0.00000 -0.00000 3.14050 D119 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D120 -0.00021 0.00000 -0.00000 -0.00000 -0.00000 -0.00021 D121 3.13044 -0.00000 -0.00000 -0.00000 -0.00000 3.13044 D122 0.00140 -0.00000 -0.00000 -0.00000 -0.00000 0.00140 D123 -0.01003 -0.00000 -0.00000 -0.00000 -0.00000 -0.01003 D124 -3.13907 -0.00000 0.00000 -0.00000 0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.092883D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963070 7.943608 6.660924 2 9 0 -2.017619 10.800395 2.891144 3 9 0 2.343911 9.541019 -0.062685 4 8 0 1.107461 8.410657 4.434435 5 7 0 1.136165 11.165360 5.059633 6 7 0 2.178871 10.894559 5.869980 7 7 0 2.712434 12.542361 4.419276 8 7 0 -0.481844 7.355704 6.489844 9 7 0 3.710811 4.230078 12.044761 10 6 0 3.096951 11.744487 5.450727 11 6 0 1.473359 12.143679 4.199518 12 6 0 -0.086385 10.390968 5.135931 13 6 0 -0.045357 9.171863 4.179308 14 6 0 -1.329332 8.305120 4.363564 15 6 0 -1.300560 7.076330 3.444776 16 6 0 -1.461624 7.858339 5.796293 17 6 0 -2.194859 7.254230 8.033322 18 6 0 -0.875567 7.013293 7.768697 19 6 0 2.937372 4.703023 11.324611 20 6 0 0.107868 6.426485 8.697198 21 6 0 -0.142412 6.376767 10.074657 22 6 0 0.779874 5.809656 10.939791 23 6 0 1.975709 5.289869 10.430406 24 6 0 2.242096 5.342170 9.058076 25 6 0 1.310305 5.908357 8.200775 26 6 0 0.057525 9.665801 2.741240 27 6 0 1.171723 9.358321 1.961511 28 6 0 1.260259 9.850197 0.668260 29 6 0 0.278752 10.647984 0.102639 30 6 0 -0.837665 10.960990 0.871647 31 6 0 -0.925916 10.468064 2.162622 32 1 0 4.074904 11.795127 5.907722 33 1 0 0.791966 12.527171 3.452300 34 1 0 0.984168 7.984354 5.301523 35 1 0 -2.195672 8.924090 4.116276 36 1 0 -2.751515 7.048813 8.935519 37 1 0 -1.056115 6.799175 10.478815 38 1 0 0.585217 5.774238 12.005614 39 1 0 3.171176 4.938515 8.671777 40 1 0 1.505894 5.946651 7.135451 41 1 0 1.964077 8.743451 2.368301 42 1 0 0.391088 11.011758 -0.911540 43 1 0 -1.638639 11.581028 0.486666 44 1 0 -0.933301 11.037682 4.900455 45 1 0 -0.173295 10.049970 6.169146 46 1 0 -0.411239 6.478190 3.653643 47 1 0 -2.187175 6.460186 3.608845 48 1 0 -1.280138 7.382876 2.396567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823520 0.000000 3 F 8.713362 5.416095 0.000000 4 O 4.663111 4.225958 4.799022 0.000000 5 N 5.454131 3.844723 5.507746 2.824905 0.000000 6 N 5.981074 5.147121 6.087349 3.062430 1.348047 7 N 7.640999 5.267166 5.406647 4.432511 2.188793 8 N 2.555656 5.212979 7.462984 2.804197 4.379148 9 N 9.344340 12.640122 13.291529 9.064862 10.174426 10 C 7.255006 5.796689 5.984985 4.013147 2.081592 11 C 6.586427 3.962724 5.069326 3.758261 1.345588 12 C 4.073142 2.989375 5.801238 2.416402 1.449184 13 C 4.022446 2.863792 4.882559 1.404818 2.478910 14 C 2.842121 2.977945 5.883183 2.440107 3.839812 15 C 3.722865 3.832668 5.626646 2.925477 5.026486 16 C 1.734704 4.171896 7.186177 2.959714 4.269375 17 C 1.717227 6.248896 9.559036 5.019425 5.935949 18 C 2.539747 6.279884 8.836570 4.123388 5.350304 19 C 8.189419 11.526199 12.386643 8.035524 9.179112 20 C 3.984813 7.573575 9.562205 4.807002 6.061865 21 C 4.697305 8.642207 10.906878 6.124622 7.050947 22 C 6.072239 9.874926 11.722788 7.013714 7.961581 23 C 6.755950 10.156428 11.327524 6.815045 8.004463 24 C 6.293455 9.271917 10.041364 5.664015 7.149837 25 C 4.977461 7.949798 9.085667 4.526364 6.126433 26 C 5.239643 2.369810 3.620101 2.354711 2.964302 27 C 6.417352 3.621561 2.346225 2.649067 3.586783 28 C 7.575197 4.072908 1.343195 4.034811 4.585761 29 C 7.799625 3.615565 2.348954 4.945386 5.057136 30 C 6.865688 2.344451 3.607177 4.793869 4.634329 31 C 5.545953 1.353885 4.062410 3.678136 3.623683 32 H 8.058200 6.870813 6.612344 4.736131 3.122827 33 H 6.738294 3.345208 4.866288 4.243798 2.134601 34 H 4.174963 4.769774 5.748637 0.974052 3.193809 35 H 2.832927 2.247926 6.200978 3.357905 4.124846 36 H 2.453405 7.151744 10.636829 6.083262 6.861670 37 H 4.418427 8.631744 11.410570 6.619099 7.296383 38 H 6.772165 10.728959 12.764227 8.034064 8.809903 39 H 7.120610 9.731442 9.907484 5.854038 7.480806 40 H 4.917789 7.347660 8.089185 3.677711 5.628556 41 H 6.583550 4.512016 2.586519 2.261295 3.714075 42 H 8.832107 4.506323 2.587884 5.988185 6.019438 43 H 7.287414 2.556273 4.508229 5.759966 5.365105 44 H 4.097866 2.295513 6.132934 3.359040 2.079502 45 H 3.530078 3.835357 6.740258 2.708673 2.046900 46 H 4.207496 4.673684 5.548231 2.578859 5.132332 47 H 3.481054 4.402415 6.595635 3.916703 5.940373 48 H 4.618595 3.530995 4.882544 3.303009 5.218968 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470697 6.433668 0.000000 9 N 9.213580 11.324259 7.629220 0.000000 10 C 1.319479 1.359539 5.757513 10.016210 0.000000 11 C 2.201929 1.320056 5.656246 11.365699 2.088283 12 C 2.433889 3.602149 3.346983 10.005358 3.473434 13 C 3.282261 4.361566 2.971116 10.019750 4.255467 14 C 4.613238 5.856039 2.478042 10.050363 5.709917 15 C 5.706744 6.850641 3.165563 10.352523 6.719646 16 C 4.741019 6.423317 1.301393 8.886040 6.000181 17 C 6.087820 8.068902 2.308038 7.753327 7.405097 18 C 5.291402 7.393441 1.381205 6.860457 6.598340 19 C 8.286341 10.449377 6.488662 1.157800 9.171162 20 C 5.678547 7.904956 2.466499 5.386240 6.910524 21 C 6.593793 8.840138 3.731543 4.830830 7.790162 22 C 7.315492 9.569809 4.876907 3.508051 8.409572 23 C 7.228506 9.448550 5.082840 2.596128 8.229002 24 C 6.402888 8.578021 4.250880 3.509153 7.398203 25 C 5.572182 7.763744 2.869476 4.832730 6.694422 26 C 3.974791 4.258984 4.436158 11.377569 4.571691 27 C 4.318623 4.307263 5.220208 11.593868 4.644881 28 C 5.384462 4.840112 6.568734 12.923456 5.462029 29 C 6.077291 5.305170 7.225925 13.985092 6.143827 30 C 5.838428 5.262092 6.684971 13.814206 6.087943 31 C 4.854493 4.757394 5.348723 12.572525 5.350173 32 H 2.099379 2.151779 6.388372 9.748117 1.080648 33 H 3.230186 2.150226 6.131341 12.296007 3.149486 34 H 3.196834 4.953857 1.989095 8.185379 4.315636 35 H 5.108312 6.105179 3.321275 10.944458 6.143880 36 H 6.963907 8.968293 3.350659 7.705473 8.270290 37 H 6.962662 9.159922 4.068341 5.637023 8.184482 38 H 8.148830 10.386774 5.836383 3.486445 9.215163 39 H 6.656515 8.724259 4.893689 3.488568 7.530069 40 H 5.151321 7.234414 2.520583 5.648859 6.243770 41 H 4.115235 4.381582 4.989538 10.819218 4.448705 42 H 7.014193 6.012403 8.301158 14.995915 6.952483 43 H 6.635111 5.943183 7.431668 14.705191 6.862538 44 H 3.262832 3.973283 4.035707 10.906528 4.128596 45 H 2.517045 4.195414 2.730773 9.136754 3.752603 46 H 5.578990 6.864234 2.969689 9.615413 6.578054 47 H 6.621083 7.852122 3.465583 10.532061 7.696646 48 H 6.030030 6.830247 4.170484 11.310940 6.892783 11 12 13 14 15 11 C 0.000000 12 C 2.526196 0.000000 13 C 3.337454 1.550170 0.000000 14 C 4.755683 2.547985 1.560059 0.000000 15 C 5.826001 3.914212 2.550751 1.534577 0.000000 16 C 5.433964 2.956615 2.519087 1.506595 2.483368 17 C 7.215302 4.762317 4.811559 3.914158 4.678267 18 C 6.676627 4.354647 4.269939 3.670102 4.345214 19 C 10.405463 8.932838 8.939942 8.923903 9.256590 20 C 7.401351 5.332680 5.288847 4.937124 5.476669 21 C 8.389592 6.364586 6.525114 6.143607 6.766536 22 C 9.275347 7.444704 7.595365 7.343218 7.880858 23 C 9.276369 7.635765 7.630911 7.538010 7.919874 24 C 8.393871 6.804073 6.610701 6.600956 6.860529 25 C 7.410525 5.606943 5.353549 5.237971 5.549802 26 C 3.204846 2.506216 1.524008 2.531158 3.007444 27 C 3.585788 3.567372 2.536667 3.624137 3.676921 28 C 4.216071 4.697443 3.806866 4.769540 4.686275 29 C 4.522014 5.053059 4.347782 5.121564 5.140118 30 C 4.220701 4.367318 3.843092 4.414620 4.682505 31 C 3.565551 3.090522 2.553928 3.112108 3.645290 32 H 3.131690 4.459109 5.181262 6.615915 7.564970 33 H 1.081526 2.858230 3.533800 4.812070 5.838698 34 H 4.330555 2.639185 1.931182 2.516931 3.080909 35 H 4.882056 2.764149 2.165461 1.093078 2.160175 36 H 8.138608 5.719247 5.869597 4.950120 5.679286 37 H 8.625053 6.510589 6.806987 6.303873 7.043741 38 H 10.114036 8.304083 8.555264 8.274768 8.862254 39 H 8.648588 7.269330 6.960575 7.081617 7.203348 40 H 6.857399 5.126927 4.641891 4.613484 4.772152 41 H 3.893034 3.818178 2.738816 3.875532 3.820464 42 H 5.345603 6.097972 5.430693 6.173528 6.109562 43 H 4.877128 5.043947 4.688095 5.085036 5.399724 44 H 2.739810 1.091309 2.188556 2.812825 4.236295 45 H 3.312782 1.091497 2.178737 2.764244 4.187536 46 H 5.995620 4.196729 2.768767 2.164384 1.091919 47 H 6.786052 4.711301 3.502286 2.170087 1.092080 48 H 5.787714 4.240021 2.811286 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737537 6.609163 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715906 3.024818 2.502026 3.721408 1.400894 22 C 5.973021 4.402657 3.774264 2.455102 2.421011 23 C 6.315639 5.195994 4.264347 1.438328 2.790114 24 C 5.539664 4.938893 3.764966 2.455422 2.420930 25 C 4.155424 3.758402 2.487088 3.722705 1.400266 26 C 3.861099 6.236589 5.760363 10.324580 6.780054 27 C 4.887742 7.254514 6.588927 10.604573 7.422731 28 C 6.137823 8.539381 7.938890 11.952570 8.804184 29 C 6.574855 8.973965 8.562235 12.974725 9.576883 30 C 5.853880 8.177508 7.947015 12.754510 9.093680 31 C 4.505687 6.812053 6.585291 11.493596 7.752661 32 H 6.794399 8.027942 7.129960 8.996367 7.234699 33 H 5.689549 7.596762 7.198249 11.304572 8.074361 34 H 2.498515 4.254647 3.238598 7.131601 3.837377 35 H 2.120639 4.258131 4.328279 9.804369 5.703435 36 H 3.489110 1.079825 2.209507 6.601056 2.936011 37 H 4.817912 2.735735 2.724553 4.588809 2.160536 38 H 6.862120 5.069349 4.649797 2.672808 3.405717 39 H 6.185193 5.879158 4.636420 2.673509 3.405666 40 H 3.775454 4.026351 2.685159 4.598348 2.150295 41 H 4.926457 7.183801 6.342026 9.873594 6.990621 42 H 7.640132 10.040751 9.640469 14.000253 10.650482 43 H 6.487056 8.716799 8.629859 13.627469 9.850505 44 H 3.345127 5.071577 4.942251 9.817321 6.063202 45 H 2.569447 3.921484 3.503307 8.052635 4.427160 46 H 2.756641 4.792194 4.175596 8.556177 5.070462 47 H 2.695586 4.495172 4.396659 9.427707 5.582087 48 H 3.437607 5.711942 5.400005 10.231275 6.522208 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428474 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039696 9.088888 9.052706 7.960437 6.744951 27 C 8.742983 9.662096 9.429787 8.224136 7.130910 28 C 10.124846 11.048126 10.798516 9.574723 8.501729 29 C 10.856417 11.878737 11.758053 10.592744 9.439702 30 C 10.305041 11.424544 11.465015 10.395850 9.157456 31 C 8.941638 10.082122 10.177887 9.157422 7.889925 32 H 8.031671 8.485565 8.196321 7.411112 6.896025 33 H 9.086041 10.059209 10.122932 9.227776 8.162438 34 H 5.161039 6.046579 5.877826 4.761850 3.580753 35 H 6.797575 8.069320 8.395011 7.546213 6.170061 36 H 2.925183 4.245389 5.260724 5.278618 4.282391 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875633 39 H 3.875114 3.408974 2.155312 1.084138 2.150646 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332251 9.136735 8.770684 7.509933 6.517893 42 H 11.935840 12.948632 12.801983 11.617388 10.484462 43 H 11.011476 12.183012 12.309353 11.289488 10.019129 44 H 7.008708 8.169505 8.489997 7.733551 6.498911 45 H 5.361566 6.453515 6.740558 6.028550 4.845776 46 H 6.427439 7.413072 7.282454 6.126877 4.895389 47 H 6.781942 7.935323 8.076691 7.110733 5.798509 48 H 7.826860 8.927786 8.917611 7.806813 6.524832 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540755 5.471660 6.257551 7.030341 7.084573 33 H 3.038494 3.522539 3.890549 3.874915 3.430509 34 H 3.200153 3.616441 5.002471 5.883955 5.639437 35 H 2.741853 4.021309 4.968898 5.020345 4.064575 36 H 7.287553 8.328411 9.606751 10.007812 9.164824 37 H 8.326332 9.168259 10.531919 11.147207 10.472159 38 H 10.062373 10.680527 12.066678 12.865773 12.364959 39 H 8.198373 8.280107 9.582928 10.695526 10.638753 40 H 5.936239 6.206514 7.557947 8.548031 8.358894 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166664 1.083613 44 H 2.743356 3.986073 4.912566 4.963867 4.030673 45 H 3.457080 4.471202 5.688122 6.112648 5.416165 46 H 3.348595 3.696517 4.803837 5.520226 5.293094 47 H 4.008414 4.732346 5.658976 5.992655 5.437892 48 H 2.668313 3.178566 3.940601 4.284060 3.914597 31 32 33 34 35 31 C 0.000000 32 H 6.387102 0.000000 33 H 2.975620 4.164453 0.000000 34 H 4.435081 4.943897 4.908539 0.000000 35 H 2.795157 7.125465 4.727477 3.521264 0.000000 36 H 7.803603 8.848450 8.522579 5.294950 5.201031 37 H 9.090477 8.495987 9.251879 5.689619 6.804099 38 H 11.009088 9.252746 10.899726 7.070262 8.938487 39 H 9.472655 7.447809 9.512691 5.041701 8.089528 40 H 7.147440 6.504753 7.574862 2.790649 5.628689 41 H 3.371744 5.127945 4.106756 3.184374 4.515702 42 H 3.388299 7.790154 4.636840 6.936791 6.027322 43 H 2.134360 7.878976 3.949432 6.557289 4.532514 44 H 2.796471 5.164342 2.700421 3.627721 2.583755 45 H 4.097985 4.600121 3.801250 2.521758 3.093847 46 H 4.290353 7.312740 6.170771 2.632717 3.062786 47 H 4.443581 8.541666 6.760776 3.904570 2.515627 48 H 3.114256 7.776416 5.645526 3.731974 2.484139 36 37 38 39 40 36 H 0.000000 37 H 2.306180 0.000000 38 H 4.709969 2.464869 0.000000 39 H 6.292948 4.959580 4.301173 0.000000 40 H 4.751898 4.297531 4.959421 2.479880 0.000000 41 H 8.260567 8.870299 10.178177 7.461128 5.545966 42 H 11.070025 12.230308 13.939948 11.681315 9.573513 43 H 9.652077 11.092723 13.090092 11.586775 9.265022 44 H 5.958080 7.007006 8.971790 8.262532 6.071530 45 H 4.827731 5.469945 7.274723 6.601184 4.537692 46 H 5.805232 6.863080 8.440609 6.354995 4.010101 47 H 5.388731 6.970703 8.869183 7.527330 5.132195 48 H 6.710771 8.106395 9.919730 8.072631 5.681702 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479967 5.961037 4.502695 0.000000 45 H 4.552118 7.167961 6.064813 1.778415 0.000000 46 H 3.525002 6.483661 6.129863 4.755634 4.375156 47 H 4.897463 6.913618 6.022617 4.918732 4.847412 48 H 3.518081 5.187036 4.626092 4.443800 4.750879 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361362 0.0722607 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9200667341 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000021 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3086. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2399 616. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3086. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2254 854. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000036 -0.000003363 -0.000001532 2 9 -0.000001040 -0.000001421 -0.000000323 3 9 0.000001352 0.000003438 0.000001124 4 8 0.000000521 0.000001015 0.000000272 5 7 -0.000002278 0.000000816 0.000001083 6 7 -0.000002347 0.000001583 0.000001439 7 7 -0.000003236 0.000002468 0.000002110 8 7 0.000000658 -0.000001076 -0.000000617 9 7 0.000001224 0.000001209 0.000000171 10 6 -0.000002976 0.000002563 0.000002099 11 6 -0.000002806 0.000001430 0.000001539 12 6 -0.000001584 -0.000000307 0.000000367 13 6 -0.000000036 0.000000020 0.000000040 14 6 0.000000664 -0.000001221 -0.000000750 15 6 0.000002158 -0.000000922 -0.000001100 16 6 0.000000444 -0.000001749 -0.000000929 17 6 0.000000121 -0.000003083 -0.000001413 18 6 0.000000443 -0.000001768 -0.000000948 19 6 0.000001122 0.000000683 -0.000000003 20 6 0.000000580 -0.000001131 -0.000000697 21 6 0.000000060 -0.000001755 -0.000000841 22 6 0.000000192 -0.000001153 -0.000000581 23 6 0.000000901 0.000000087 -0.000000238 24 6 0.000001442 0.000000722 -0.000000177 25 6 0.000001247 0.000000118 -0.000000352 26 6 0.000000091 0.000000516 0.000000210 27 6 0.000000686 0.000001781 0.000000579 28 6 0.000000755 0.000002231 0.000000776 29 6 0.000000267 0.000001485 0.000000586 30 6 -0.000000335 0.000000244 0.000000191 31 6 -0.000000422 -0.000000210 0.000000047 32 1 -0.000003197 0.000003310 0.000002483 33 1 -0.000002853 0.000000995 0.000001332 34 1 0.000000544 0.000000650 0.000000110 35 1 0.000000191 -0.000001938 -0.000000938 36 1 -0.000000077 -0.000003830 -0.000001705 37 1 -0.000000488 -0.000002722 -0.000001071 38 1 -0.000000180 -0.000001655 -0.000000681 39 1 0.000001977 0.000001682 0.000000146 40 1 0.000001678 0.000000596 -0.000000246 41 1 0.000001072 0.000002391 0.000000739 42 1 0.000000348 0.000001880 0.000000740 43 1 -0.000000756 -0.000000386 0.000000060 44 1 -0.000002083 -0.000001003 0.000000198 45 1 -0.000001696 -0.000000663 0.000000228 46 1 0.000002635 -0.000000167 -0.000000892 47 1 0.000002665 -0.000001786 -0.000001638 48 1 0.000002316 -0.000000605 -0.000000994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003830 RMS 0.000001443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000053 RMS 0.000000010 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= -4.05D-11 DEPred=-4.09D-11 R= 9.89D-01 Trust test= 9.89D-01 RLast= 6.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04585 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-1.42740894D-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= 2.21330454D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000312 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 -0.00000 0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 0.00000 0.00000 0.00000 0.00000 3.24509 R3 2.55847 0.00000 0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 -0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 -0.00000 0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 -0.00000 0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 -0.00000 0.00000 0.00000 0.00000 2.54744 R8 2.54279 0.00000 0.00000 0.00000 0.00000 2.54279 R9 2.73856 -0.00000 0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 -0.00000 0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 0.00000 0.00000 0.00000 0.00000 2.45928 R14 2.61010 -0.00000 0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 R17 2.04379 0.00000 0.00000 0.00000 0.00000 2.04379 R18 2.92940 -0.00000 0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 R20 2.06263 -0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.94808 0.00000 0.00000 0.00000 0.00000 2.94808 R22 2.87996 0.00000 0.00000 0.00000 0.00000 2.87996 R23 2.89993 -0.00000 0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 0.00000 0.00000 0.00000 0.00000 2.84705 R25 2.06562 0.00000 0.00000 -0.00000 -0.00000 2.06562 R26 2.06343 0.00000 0.00000 0.00000 0.00000 2.06343 R27 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R28 2.06416 -0.00000 0.00000 -0.00000 -0.00000 2.06416 R29 2.58320 -0.00000 0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 -0.00000 0.00000 -0.00000 -0.00000 2.78605 R32 2.71805 0.00000 0.00000 0.00000 0.00000 2.71805 R33 2.64731 -0.00000 0.00000 -0.00000 -0.00000 2.64731 R34 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R35 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R37 2.64540 0.00000 0.00000 0.00000 0.00000 2.64540 R38 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R39 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R40 2.62105 0.00000 0.00000 0.00000 0.00000 2.62105 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63477 -0.00000 0.00000 0.00000 0.00000 2.63477 R44 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R45 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R46 2.04525 -0.00000 0.00000 -0.00000 -0.00000 2.04525 R47 2.61831 -0.00000 0.00000 -0.00000 -0.00000 2.61831 R48 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61669 0.00000 0.00000 0.00000 0.00000 2.61669 R51 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 A1 1.56220 -0.00000 0.00000 -0.00000 -0.00000 1.56220 A2 1.87019 -0.00000 0.00000 0.00000 0.00000 1.87019 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11010 -0.00000 0.00000 -0.00000 -0.00000 2.11010 A5 2.25696 0.00000 0.00000 0.00000 0.00000 2.25696 A6 1.79034 0.00000 0.00000 0.00000 0.00000 1.79034 A7 1.78701 -0.00000 0.00000 -0.00000 -0.00000 1.78701 A8 1.95474 0.00000 0.00000 -0.00000 -0.00000 1.95474 A9 2.00678 0.00000 0.00000 0.00000 0.00000 2.00678 A10 2.12408 -0.00000 0.00000 0.00000 0.00000 2.12408 A11 2.15231 -0.00000 0.00000 -0.00000 -0.00000 2.15231 A12 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.14307 -0.00000 0.00000 -0.00000 -0.00000 2.14307 A14 2.21343 -0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94488 -0.00000 0.00000 -0.00000 -0.00000 1.94488 A16 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A17 1.85871 -0.00000 0.00000 -0.00000 -0.00000 1.85871 A18 1.93203 -0.00000 0.00000 0.00000 0.00000 1.93203 A19 1.91832 0.00000 0.00000 0.00000 0.00000 1.91832 A20 1.90455 -0.00000 0.00000 -0.00000 -0.00000 1.90455 A21 1.91323 0.00000 0.00000 -0.00000 -0.00000 1.91323 A22 1.93146 0.00000 0.00000 -0.00000 -0.00000 1.93146 A23 1.86668 -0.00000 0.00000 0.00000 0.00000 1.86668 A24 1.92012 -0.00000 0.00000 -0.00000 -0.00000 1.92012 A25 1.90626 0.00000 0.00000 0.00000 0.00000 1.90626 A26 1.92525 0.00000 0.00000 0.00000 0.00000 1.92525 A27 1.93770 0.00000 0.00000 -0.00000 -0.00000 1.93770 A28 1.92767 0.00000 0.00000 -0.00000 -0.00000 1.92767 A29 1.88702 -0.00000 0.00000 0.00000 0.00000 1.88702 A30 1.91087 -0.00000 0.00000 0.00000 0.00000 1.91087 A31 1.91011 0.00000 0.00000 0.00000 0.00000 1.91011 A32 1.88964 0.00000 0.00000 0.00000 0.00000 1.88964 A33 1.91705 -0.00000 0.00000 0.00000 0.00000 1.91705 A34 1.92474 0.00000 0.00000 -0.00000 -0.00000 1.92474 A35 1.92856 0.00000 0.00000 -0.00000 -0.00000 1.92856 A36 1.90015 0.00000 0.00000 0.00000 0.00000 1.90015 A37 1.89871 0.00000 0.00000 0.00000 0.00000 1.89871 A38 1.89408 -0.00000 0.00000 0.00000 0.00000 1.89408 A39 1.98777 -0.00000 0.00000 0.00000 0.00000 1.98777 A40 2.13580 0.00000 0.00000 0.00000 0.00000 2.13580 A41 2.15943 -0.00000 0.00000 -0.00000 -0.00000 2.15943 A42 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A43 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11004 A44 2.24687 -0.00000 0.00000 0.00000 0.00000 2.24687 A45 1.99397 0.00000 0.00000 0.00000 0.00000 1.99397 A46 2.08477 -0.00000 0.00000 -0.00000 -0.00000 2.08477 A47 2.20435 0.00000 0.00000 0.00000 0.00000 2.20435 A48 2.11087 0.00000 0.00000 0.00000 0.00000 2.11087 A49 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A50 2.08159 0.00000 0.00000 0.00000 0.00000 2.08159 A51 2.10532 0.00000 0.00000 0.00000 0.00000 2.10532 A52 2.09789 0.00000 0.00000 0.00000 0.00000 2.09789 A53 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A54 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A55 2.10323 0.00000 0.00000 0.00000 0.00000 2.10323 A56 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A57 2.09026 0.00000 0.00000 0.00000 0.00000 2.09026 A58 2.09188 -0.00000 0.00000 -0.00000 -0.00000 2.09188 A59 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A60 2.08712 -0.00000 0.00000 -0.00000 -0.00000 2.08712 A61 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A62 2.10304 0.00000 0.00000 0.00000 0.00000 2.10304 A63 2.10460 0.00000 0.00000 0.00000 0.00000 2.10460 A64 2.08331 -0.00000 0.00000 -0.00000 -0.00000 2.08331 A65 2.09525 -0.00000 0.00000 -0.00000 -0.00000 2.09525 A66 2.10619 -0.00000 0.00000 0.00000 0.00000 2.10619 A67 2.12969 0.00000 0.00000 -0.00000 -0.00000 2.12969 A68 2.04686 -0.00000 0.00000 -0.00000 -0.00000 2.04686 A69 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A70 2.09456 -0.00000 0.00000 -0.00000 -0.00000 2.09456 A71 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A72 2.06855 -0.00000 0.00000 -0.00000 -0.00000 2.06855 A73 2.07361 -0.00000 0.00000 -0.00000 -0.00000 2.07361 A74 2.14102 0.00000 0.00000 0.00000 0.00000 2.14102 A75 2.06273 -0.00000 0.00000 -0.00000 -0.00000 2.06273 A76 2.09680 0.00000 0.00000 0.00000 0.00000 2.09680 A77 2.12366 0.00000 0.00000 0.00000 0.00000 2.12366 A78 2.07872 -0.00000 0.00000 0.00000 0.00000 2.07872 A79 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A80 2.08038 -0.00000 0.00000 -0.00000 -0.00000 2.08038 A81 2.07886 0.00000 0.00000 0.00000 0.00000 2.07886 A82 2.05521 -0.00000 0.00000 -0.00000 -0.00000 2.05521 A83 2.14905 -0.00000 0.00000 0.00000 0.00000 2.14905 A84 3.14111 -0.00000 0.00000 0.00000 0.00000 3.14111 A85 3.14239 0.00000 0.00000 -0.00000 -0.00000 3.14239 D1 -0.00043 -0.00000 0.00000 0.00000 0.00000 -0.00043 D2 3.12117 -0.00000 0.00000 0.00000 0.00000 3.12117 D3 0.00725 -0.00000 0.00000 -0.00000 -0.00000 0.00725 D4 -3.11190 0.00000 0.00000 -0.00000 -0.00000 -3.11190 D5 1.22208 -0.00000 0.00000 0.00000 0.00000 1.22208 D6 -0.89884 0.00000 0.00000 0.00000 0.00000 -0.89884 D7 -2.99643 0.00000 0.00000 0.00000 0.00000 -2.99643 D8 0.00661 0.00000 0.00000 -0.00000 -0.00000 0.00661 D9 3.08373 0.00000 0.00000 -0.00000 -0.00000 3.08373 D10 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D11 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0.00000 0.00000 0.00000 -0.00021 D121 3.13044 0.00000 0.00000 -0.00000 -0.00000 3.13044 D122 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D123 -0.01003 0.00000 0.00000 -0.00000 -0.00000 -0.01003 D124 -3.13907 -0.00000 0.00000 -0.00000 -0.00000 -3.13907 Item Value Threshold Converged? 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=-2.942423D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963068 7.943614 6.660926 2 9 0 -2.017621 10.800393 2.891142 3 9 0 2.343913 9.541020 -0.062684 4 8 0 1.107462 8.410660 4.434436 5 7 0 1.136163 11.165362 5.059633 6 7 0 2.178867 10.894562 5.869983 7 7 0 2.712434 12.542362 4.419277 8 7 0 -0.481844 7.355704 6.489844 9 7 0 3.710810 4.230071 12.044758 10 6 0 3.096949 11.744490 5.450730 11 6 0 1.473360 12.143679 4.199517 12 6 0 -0.086387 10.390970 5.135930 13 6 0 -0.045357 9.171864 4.179308 14 6 0 -1.329331 8.305120 4.363564 15 6 0 -1.300557 7.076329 3.444777 16 6 0 -1.461623 7.858340 5.796294 17 6 0 -2.194857 7.254236 8.033325 18 6 0 -0.875566 7.013295 7.768698 19 6 0 2.937372 4.703017 11.324609 20 6 0 0.107868 6.426485 8.697198 21 6 0 -0.142411 6.376767 10.074657 22 6 0 0.779874 5.809654 10.939791 23 6 0 1.975709 5.289866 10.430405 24 6 0 2.242095 5.342167 9.058075 25 6 0 1.310304 5.908356 8.200775 26 6 0 0.057525 9.665801 2.741240 27 6 0 1.171724 9.358322 1.961511 28 6 0 1.260260 9.850197 0.668260 29 6 0 0.278751 10.647981 0.102638 30 6 0 -0.837666 10.960988 0.871645 31 6 0 -0.925917 10.468062 2.162620 32 1 0 4.074900 11.795130 5.907727 33 1 0 0.791967 12.527170 3.452297 34 1 0 0.984168 7.984356 5.301524 35 1 0 -2.195672 8.924089 4.116275 36 1 0 -2.751513 7.048821 8.935522 37 1 0 -1.056113 6.799176 10.478816 38 1 0 0.585218 5.774235 12.005613 39 1 0 3.171175 4.938510 8.671775 40 1 0 1.505893 5.946650 7.135450 41 1 0 1.964078 8.743453 2.368302 42 1 0 0.391088 11.011755 -0.911541 43 1 0 -1.638640 11.581024 0.486662 44 1 0 -0.933303 11.037684 4.900452 45 1 0 -0.173299 10.049973 6.169145 46 1 0 -0.411236 6.478190 3.653646 47 1 0 -2.187172 6.460185 3.608846 48 1 0 -1.280135 7.382874 2.396568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823519 0.000000 3 F 8.713362 5.416095 0.000000 4 O 4.663110 4.225958 4.799023 0.000000 5 N 5.454126 3.844725 5.507747 2.824904 0.000000 6 N 5.981068 5.147123 6.087352 3.062429 1.348047 7 N 7.640994 5.267169 5.406647 4.432508 2.188793 8 N 2.555657 5.212980 7.462984 2.804198 4.379149 9 N 9.344340 12.640125 13.291529 9.064863 10.174431 10 C 7.255000 5.796691 5.984988 4.013145 2.081592 11 C 6.586423 3.962727 5.069325 3.758258 1.345588 12 C 4.073138 2.989375 5.801238 2.416402 1.449184 13 C 4.022445 2.863792 4.882559 1.404818 2.478910 14 C 2.842121 2.977945 5.883183 2.440107 3.839812 15 C 3.722867 3.832669 5.626646 2.925477 5.026486 16 C 1.734704 4.171896 7.186177 2.959714 4.269374 17 C 1.717227 6.248895 9.559036 5.019424 5.935945 18 C 2.539747 6.279885 8.836570 4.123387 5.350303 19 C 8.189420 11.526201 12.386642 8.035525 9.179116 20 C 3.984813 7.573577 9.562204 4.807002 6.061866 21 C 4.697305 8.642209 10.906878 6.124622 7.050948 22 C 6.072239 9.874928 11.722788 7.013714 7.961583 23 C 6.755950 10.156430 11.327524 6.815045 8.004466 24 C 6.293454 9.271919 10.041363 5.664016 7.149841 25 C 4.977461 7.949800 9.085667 4.526364 6.126435 26 C 5.239642 2.369810 3.620101 2.354711 2.964303 27 C 6.417352 3.621561 2.346225 2.649067 3.586784 28 C 7.575196 4.072908 1.343195 4.034811 4.585762 29 C 7.799624 3.615565 2.348954 4.945386 5.057137 30 C 6.865687 2.344451 3.607177 4.793869 4.634331 31 C 5.545952 1.353885 4.062410 3.678136 3.623684 32 H 8.058193 6.870815 6.612347 4.736129 3.122827 33 H 6.738292 3.345212 4.866284 4.243795 2.134601 34 H 4.174962 4.769774 5.748637 0.974052 3.193808 35 H 2.832927 2.247926 6.200979 3.357905 4.124846 36 H 2.453405 7.151743 10.636829 6.083261 6.861665 37 H 4.418427 8.631746 11.410570 6.619098 7.296383 38 H 6.772165 10.728962 12.764226 8.034065 8.809905 39 H 7.120610 9.731443 9.907483 5.854039 7.480810 40 H 4.917788 7.347661 8.089184 3.677712 5.628558 41 H 6.583550 4.512016 2.586519 2.261295 3.714074 42 H 8.832107 4.506323 2.587884 5.988185 6.019440 43 H 7.287413 2.556273 4.508229 5.759966 5.365107 44 H 4.097863 2.295513 6.132933 3.359039 2.079503 45 H 3.530072 3.835356 6.740258 2.708673 2.046900 46 H 4.207499 4.673684 5.548232 2.578859 5.132331 47 H 3.481058 4.402415 6.595636 3.916703 5.940373 48 H 4.618597 3.530995 4.882544 3.303009 5.218968 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470696 6.433668 0.000000 9 N 9.213584 11.324261 7.629220 0.000000 10 C 1.319479 1.359539 5.757513 10.016213 0.000000 11 C 2.201929 1.320056 5.656247 11.365702 2.088283 12 C 2.433889 3.602149 3.346985 10.005363 3.473434 13 C 3.282261 4.361565 2.971117 10.019751 4.255467 14 C 4.613237 5.856038 2.478042 10.050363 5.709916 15 C 5.706743 6.850640 3.165561 10.352519 6.719645 16 C 4.741017 6.423316 1.301393 8.886040 6.000179 17 C 6.087814 8.068898 2.308038 7.753327 7.405091 18 C 5.291399 7.393439 1.381205 6.860457 6.598336 19 C 8.286344 10.449380 6.488662 1.157800 9.171164 20 C 5.678546 7.904955 2.466499 5.386240 6.910523 21 C 6.593792 8.840137 3.731543 4.830830 7.790160 22 C 7.315492 9.569809 4.876907 3.508051 8.409572 23 C 7.228509 9.448551 5.082840 2.596128 8.229004 24 C 6.402891 8.578022 4.250880 3.509153 7.398205 25 C 5.572184 7.763744 2.869476 4.832730 6.694423 26 C 3.974793 4.258985 4.436159 11.377571 4.571693 27 C 4.318625 4.307262 5.220208 11.593869 4.644883 28 C 5.384465 4.840113 6.568734 12.923456 5.462032 29 C 6.077294 5.305173 7.225926 13.985093 6.143831 30 C 5.838430 5.262096 6.684972 13.814208 6.087946 31 C 4.854495 4.757396 5.348724 12.572527 5.350176 32 H 2.099379 2.151779 6.388371 9.748119 1.080648 33 H 3.230186 2.150226 6.131342 12.296011 3.149486 34 H 3.196834 4.953855 1.989095 8.185380 4.315635 35 H 5.108311 6.105179 3.321275 10.944459 6.143880 36 H 6.963900 8.968287 3.350659 7.705473 8.270283 37 H 6.962660 9.159921 4.068342 5.637023 8.184479 38 H 8.148830 10.386775 5.836383 3.486446 9.215163 39 H 6.656520 8.724261 4.893688 3.488568 7.530073 40 H 5.151323 7.234414 2.520582 5.648859 6.243772 41 H 4.115236 4.381580 4.989538 10.819218 4.448705 42 H 7.014197 6.012406 8.301158 14.995916 6.952487 43 H 6.635113 5.943187 7.431669 14.705193 6.862543 44 H 3.262832 3.973284 4.035710 10.906534 4.128596 45 H 2.517044 4.195414 2.730776 9.136761 3.752602 46 H 5.578989 6.864232 2.969686 9.615408 6.578053 47 H 6.621083 7.852122 3.465581 10.532056 7.696645 48 H 6.030030 6.830247 4.170482 11.310936 6.892783 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337453 1.550170 0.000000 14 C 4.755683 2.547985 1.560059 0.000000 15 C 5.826001 3.914212 2.550751 1.534577 0.000000 16 C 5.433963 2.956614 2.519087 1.506595 2.483368 17 C 7.215299 4.762315 4.811558 3.914158 4.678268 18 C 6.676627 4.354648 4.269939 3.670102 4.345213 19 C 10.405466 8.932843 8.939944 8.923903 9.256587 20 C 7.401352 5.332683 5.288848 4.937124 5.476667 21 C 8.389593 6.364589 6.525115 6.143607 6.766535 22 C 9.275349 7.444707 7.595366 7.343218 7.880856 23 C 9.276372 7.635769 7.630912 7.538010 7.919871 24 C 8.393873 6.804077 6.610702 6.600955 6.860526 25 C 7.410527 5.606946 5.353550 5.237971 5.549799 26 C 3.204846 2.506216 1.524008 2.531158 3.007444 27 C 3.585787 3.567372 2.536667 3.624138 3.676921 28 C 4.216071 4.697443 3.806866 4.769540 4.686275 29 C 4.522015 5.053059 4.347782 5.121565 5.140118 30 C 4.220703 4.367318 3.843092 4.414620 4.682505 31 C 3.565554 3.090522 2.553928 3.112108 3.645290 32 H 3.131690 4.459109 5.181262 6.615915 7.564969 33 H 1.081526 2.858230 3.533799 4.812071 5.838698 34 H 4.330554 2.639185 1.931182 2.516930 3.080907 35 H 4.882058 2.764149 2.165461 1.093078 2.160175 36 H 8.138604 5.719244 5.869596 4.950120 5.679288 37 H 8.625054 6.510591 6.806988 6.303874 7.043740 38 H 10.114037 8.304086 8.555265 8.274768 8.862252 39 H 8.648591 7.269334 6.960576 7.081616 7.203343 40 H 6.857400 5.126930 4.641891 4.613483 4.772148 41 H 3.893031 3.818178 2.738816 3.875533 3.820464 42 H 5.345604 6.097972 5.430693 6.173528 6.109562 43 H 4.877132 5.043947 4.688095 5.085036 5.399725 44 H 2.739810 1.091309 2.188556 2.812826 4.236295 45 H 3.312782 1.091497 2.178737 2.764244 4.187535 46 H 5.995619 4.196729 2.768767 2.164384 1.091919 47 H 6.786052 4.711301 3.502286 2.170087 1.092080 48 H 5.787714 4.240021 2.811286 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737537 6.609163 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715906 3.024818 2.502026 3.721409 1.400894 22 C 5.973022 4.402657 3.774264 2.455102 2.421011 23 C 6.315639 5.195994 4.264347 1.438328 2.790114 24 C 5.539663 4.938893 3.764966 2.455422 2.420930 25 C 4.155424 3.758402 2.487088 3.722705 1.400266 26 C 3.861099 6.236588 5.760363 10.324581 6.780055 27 C 4.887742 7.254514 6.588927 10.604574 7.422731 28 C 6.137823 8.539380 7.938890 11.952570 8.804184 29 C 6.574855 8.973964 8.562235 12.974725 9.576883 30 C 5.853880 8.177508 7.947015 12.754512 9.093681 31 C 4.505687 6.812053 6.585291 11.493598 7.752662 32 H 6.794397 8.027935 7.129956 8.996369 7.234697 33 H 5.689549 7.596760 7.198250 11.304575 8.074363 34 H 2.498514 4.254646 3.238598 7.131602 3.837377 35 H 2.120639 4.258131 4.328279 9.804369 5.703435 36 H 3.489110 1.079825 2.209507 6.601056 2.936011 37 H 4.817913 2.735735 2.724553 4.588809 2.160536 38 H 6.862121 5.069348 4.649797 2.672808 3.405717 39 H 6.185193 5.879158 4.636420 2.673509 3.405666 40 H 3.775453 4.026351 2.685159 4.598349 2.150295 41 H 4.926457 7.183800 6.342026 9.873594 6.990620 42 H 7.640132 10.040751 9.640469 14.000254 10.650483 43 H 6.487056 8.716799 8.629859 13.627471 9.850505 44 H 3.345128 5.071576 4.942253 9.817327 6.063206 45 H 2.569446 3.921480 3.503307 8.052641 4.427163 46 H 2.756640 4.792195 4.175594 8.556172 5.070459 47 H 2.695587 4.495174 4.396658 9.427703 5.582084 48 H 3.437607 5.711943 5.400004 10.231271 6.522206 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428474 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039697 9.088889 9.052707 7.960438 6.744952 27 C 8.742984 9.662096 9.429787 8.224136 7.130910 28 C 10.124846 11.048127 10.798516 9.574723 8.501729 29 C 10.856418 11.878738 11.758054 10.592745 9.439702 30 C 10.305042 11.424546 11.465016 10.395851 9.157457 31 C 8.941639 10.082124 10.177888 9.157423 7.889925 32 H 8.031668 8.485564 8.196321 7.411113 6.896025 33 H 9.086043 10.059211 10.122934 9.227778 8.162439 34 H 5.161039 6.046579 5.877827 4.761850 3.580754 35 H 6.797576 8.069321 8.395012 7.546212 6.170060 36 H 2.925183 4.245389 5.260724 5.278618 4.282391 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875633 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332251 9.136735 8.770684 7.509933 6.517893 42 H 11.935840 12.948632 12.801983 11.617388 10.484462 43 H 11.011477 12.183014 12.309354 11.289489 10.019130 44 H 7.008712 8.169509 8.490002 7.733556 6.498915 45 H 5.361569 6.453519 6.740563 6.028556 4.845781 46 H 6.427436 7.413069 7.282450 6.126872 4.895384 47 H 6.781940 7.935320 8.076687 7.110729 5.798505 48 H 7.826859 8.927783 8.917608 7.806809 6.524829 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540757 5.471662 6.257554 7.030345 7.084577 33 H 3.038493 3.522536 3.890546 3.874914 3.430511 34 H 3.200153 3.616441 5.002472 5.883955 5.639437 35 H 2.741853 4.021309 4.968898 5.020345 4.064575 36 H 7.287552 8.328410 9.606750 10.007812 9.164823 37 H 8.326333 9.168259 10.531919 11.147208 10.472161 38 H 10.062374 10.680527 12.066678 12.865774 12.364961 39 H 8.198374 8.280108 9.582928 10.695526 10.638753 40 H 5.936239 6.206514 7.557947 8.548031 8.358894 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166664 1.083613 44 H 2.743355 3.986072 4.912565 4.963866 4.030672 45 H 3.457080 4.471203 5.688122 6.112648 5.416165 46 H 3.348595 3.696518 4.803838 5.520227 5.293095 47 H 4.008414 4.732346 5.658976 5.992655 5.437892 48 H 2.668313 3.178566 3.940601 4.284060 3.914597 31 32 33 34 35 31 C 0.000000 32 H 6.387105 0.000000 33 H 2.975621 4.164453 0.000000 34 H 4.435081 4.943896 4.908538 0.000000 35 H 2.795157 7.125465 4.727479 3.521263 0.000000 36 H 7.803603 8.848441 8.522577 5.294949 5.201031 37 H 9.090479 8.495982 9.251880 5.689618 6.804100 38 H 11.009090 9.252744 10.899729 7.070263 8.938489 39 H 9.472655 7.447813 9.512693 5.041703 8.089527 40 H 7.147440 6.504754 7.574863 2.790650 5.628689 41 H 3.371744 5.127946 4.106752 3.184374 4.515702 42 H 3.388299 7.790159 4.636839 6.936791 6.027323 43 H 2.134360 7.878980 3.949435 6.557289 4.532514 44 H 2.796471 5.164342 2.700422 3.627721 2.583756 45 H 4.097984 4.600121 3.801250 2.521759 3.093846 46 H 4.290354 7.312739 6.170770 2.632715 3.062786 47 H 4.443582 8.541665 6.760776 3.904568 2.515627 48 H 3.114256 7.776416 5.645526 3.731972 2.484139 36 37 38 39 40 36 H 0.000000 37 H 2.306179 0.000000 38 H 4.709968 2.464869 0.000000 39 H 6.292948 4.959580 4.301173 0.000000 40 H 4.751899 4.297531 4.959421 2.479880 0.000000 41 H 8.260566 8.870299 10.178176 7.461128 5.545966 42 H 11.070024 12.230309 13.939949 11.681315 9.573513 43 H 9.652076 11.092725 13.090095 11.586776 9.265022 44 H 5.958079 7.007009 8.971795 8.262537 6.071533 45 H 4.827727 5.469946 7.274727 6.601190 4.537697 46 H 5.805233 6.863078 8.440606 6.354990 4.010096 47 H 5.388733 6.970703 8.869181 7.527324 5.132190 48 H 6.710772 8.106394 9.919728 8.072626 5.681698 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479966 5.961036 4.502695 0.000000 45 H 4.552118 7.167962 6.064812 1.778415 0.000000 46 H 3.525002 6.483662 6.129863 4.755635 4.375155 47 H 4.897463 6.913618 6.022617 4.918733 4.847411 48 H 3.518081 5.187037 4.626093 4.443801 4.750878 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361362 0.0722607 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9200556124 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000005 0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 1106 588. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1359 733. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 A.U. after 2 cycles NFock= 2 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 0.000000011 -0.000003357 -0.000001526 2 9 -0.000001038 -0.000001422 -0.000000310 3 9 0.000001336 0.000003433 0.000001135 4 8 0.000000526 0.000001017 0.000000240 5 7 -0.000002281 0.000000847 0.000001102 6 7 -0.000002320 0.000001550 0.000001454 7 7 -0.000003291 0.000002493 0.000002183 8 7 0.000000635 -0.000001031 -0.000000615 9 7 0.000001214 0.000001220 0.000000166 10 6 -0.000002963 0.000002541 0.000002019 11 6 -0.000002767 0.000001436 0.000001480 12 6 -0.000001610 -0.000000278 0.000000380 13 6 -0.000000034 -0.000000011 0.000000068 14 6 0.000000662 -0.000001215 -0.000000765 15 6 0.000002166 -0.000000934 -0.000001097 16 6 0.000000490 -0.000001778 -0.000000936 17 6 0.000000114 -0.000003107 -0.000001416 18 6 0.000000449 -0.000001754 -0.000000974 19 6 0.000001130 0.000000684 -0.000000000 20 6 0.000000582 -0.000001141 -0.000000693 21 6 0.000000062 -0.000001768 -0.000000835 22 6 0.000000201 -0.000001151 -0.000000584 23 6 0.000000897 0.000000093 -0.000000253 24 6 0.000001438 0.000000724 -0.000000164 25 6 0.000001255 0.000000115 -0.000000341 26 6 0.000000060 0.000000528 0.000000247 27 6 0.000000714 0.000001758 0.000000559 28 6 0.000000761 0.000002243 0.000000729 29 6 0.000000258 0.000001485 0.000000616 30 6 -0.000000312 0.000000238 0.000000203 31 6 -0.000000443 -0.000000176 -0.000000007 32 1 -0.000003201 0.000003307 0.000002488 33 1 -0.000002862 0.000000993 0.000001339 34 1 0.000000562 0.000000633 0.000000124 35 1 0.000000179 -0.000001922 -0.000000932 36 1 -0.000000086 -0.000003837 -0.000001705 37 1 -0.000000489 -0.000002722 -0.000001069 38 1 -0.000000176 -0.000001652 -0.000000681 39 1 0.000001973 0.000001683 0.000000151 40 1 0.000001679 0.000000593 -0.000000249 41 1 0.000001082 0.000002375 0.000000748 42 1 0.000000351 0.000001880 0.000000748 43 1 -0.000000747 -0.000000387 0.000000070 44 1 -0.000002073 -0.000001010 0.000000203 45 1 -0.000001692 -0.000000666 0.000000232 46 1 0.000002627 -0.000000162 -0.000000895 47 1 0.000002659 -0.000001789 -0.000001636 48 1 0.000002315 -0.000000599 -0.000001002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003837 RMS 0.000001443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000062 RMS 0.000000016 Search for a local minimum. Step number 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 Trust test= 0.00D+00 RLast= 1.21D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04585 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-5.30433522D-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= 2.21330455D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000773 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 0.00000 0.00000 3.27811 R2 3.24509 -0.00000 0.00000 0.00000 0.00000 3.24509 R3 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R4 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 -0.00000 0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 0.00000 0.00000 0.00000 0.00000 1.84069 R7 2.54744 0.00000 0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 0.00000 0.00000 0.00000 0.00000 2.54279 R9 2.73856 -0.00000 0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R11 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 0.00000 0.00000 -0.00000 -0.00000 2.45928 R14 2.61010 -0.00000 0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 -0.00000 0.00000 -0.00000 -0.00000 2.18792 R16 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 R17 2.04379 0.00000 0.00000 0.00000 0.00000 2.04379 R18 2.92940 0.00000 0.00000 0.00000 0.00000 2.92940 R19 2.06227 -0.00000 0.00000 -0.00000 -0.00000 2.06227 R20 2.06263 0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.94808 0.00000 0.00000 -0.00000 -0.00000 2.94808 R22 2.87996 0.00000 0.00000 0.00000 0.00000 2.87996 R23 2.89993 0.00000 0.00000 0.00000 0.00000 2.89993 R24 2.84705 0.00000 0.00000 0.00000 0.00000 2.84705 R25 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 R26 2.06343 -0.00000 0.00000 0.00000 0.00000 2.06343 R27 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58320 -0.00000 0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 -0.00000 0.00000 0.00000 0.00000 2.04057 R31 2.78605 -0.00000 0.00000 -0.00000 -0.00000 2.78605 R32 2.71805 0.00000 0.00000 0.00000 0.00000 2.71805 R33 2.64731 -0.00000 0.00000 -0.00000 -0.00000 2.64731 R34 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R35 2.61895 -0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04983 -0.00000 0.00000 0.00000 0.00000 2.04983 R37 2.64540 0.00000 0.00000 0.00000 0.00000 2.64540 R38 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R39 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R40 2.62105 0.00000 0.00000 -0.00000 -0.00000 2.62105 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63477 0.00000 0.00000 0.00000 0.00000 2.63477 R44 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R45 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R46 2.04525 0.00000 0.00000 0.00000 0.00000 2.04525 R47 2.61831 -0.00000 0.00000 -0.00000 -0.00000 2.61831 R48 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61669 -0.00000 0.00000 -0.00000 -0.00000 2.61669 R51 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 A1 1.56220 -0.00000 0.00000 -0.00000 -0.00000 1.56220 A2 1.87019 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 0.000039 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.637135D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963072 7.943600 6.660921 2 9 0 -2.017617 10.800399 2.891148 3 9 0 2.343909 9.541019 -0.062686 4 8 0 1.107461 8.410653 4.434433 5 7 0 1.136169 11.165357 5.059632 6 7 0 2.178877 10.894555 5.869974 7 7 0 2.712433 12.542363 4.419273 8 7 0 -0.481844 7.355704 6.489845 9 7 0 3.710812 4.230086 12.044766 10 6 0 3.096955 11.744486 5.450720 11 6 0 1.473358 12.143679 4.199518 12 6 0 -0.086381 10.390965 5.135933 13 6 0 -0.045356 9.171861 4.179309 14 6 0 -1.329332 8.305121 4.363564 15 6 0 -1.300563 7.076331 3.444774 16 6 0 -1.461624 7.858337 5.796293 17 6 0 -2.194861 7.254222 8.033320 18 6 0 -0.875568 7.013290 7.768696 19 6 0 2.937373 4.703029 11.324615 20 6 0 0.107867 6.426484 8.697198 21 6 0 -0.142415 6.376765 10.074657 22 6 0 0.779872 5.809657 10.939792 23 6 0 1.975709 5.289873 10.430409 24 6 0 2.242098 5.342175 9.058079 25 6 0 1.310306 5.908359 8.200777 26 6 0 0.057526 9.665801 2.741241 27 6 0 1.171723 9.358320 1.961510 28 6 0 1.260258 9.850197 0.668260 29 6 0 0.278752 10.647987 0.102641 30 6 0 -0.837664 10.960995 0.871650 31 6 0 -0.925915 10.468066 2.162624 32 1 0 4.074910 11.795125 5.907711 33 1 0 0.791961 12.527173 3.452304 34 1 0 0.984169 7.984350 5.301521 35 1 0 -2.195671 8.924092 4.116278 36 1 0 -2.751519 7.048801 8.935515 37 1 0 -1.056119 6.799171 10.478814 38 1 0 0.585214 5.774238 12.005615 39 1 0 3.171179 4.938521 8.671781 40 1 0 1.505896 5.946653 7.135453 41 1 0 1.964076 8.743448 2.368299 42 1 0 0.391088 11.011762 -0.911537 43 1 0 -1.638637 11.581034 0.486670 44 1 0 -0.933298 11.037679 4.900460 45 1 0 -0.173289 10.049966 6.169148 46 1 0 -0.411243 6.478190 3.653639 47 1 0 -2.187179 6.460189 3.608843 48 1 0 -1.280143 7.382879 2.396565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823523 0.000000 3 F 8.713363 5.416095 0.000000 4 O 4.663113 4.225959 4.799022 0.000000 5 N 5.454138 3.844721 5.507745 2.824906 0.000000 6 N 5.981085 5.147119 6.087343 3.062430 1.348047 7 N 7.641006 5.267160 5.406647 4.432515 2.188793 8 N 2.555657 5.212978 7.462985 2.804198 4.379147 9 N 9.344340 12.640120 13.291532 9.064863 10.174423 10 C 7.255015 5.796685 5.984980 4.013149 2.081592 11 C 6.586432 3.962719 5.069328 3.758265 1.345588 12 C 4.073148 2.989375 5.801238 2.416402 1.449184 13 C 4.022448 2.863792 4.882559 1.404818 2.478910 14 C 2.842121 2.977946 5.883183 2.440107 3.839812 15 C 3.722861 3.832668 5.626645 2.925478 5.026486 16 C 1.734704 4.171897 7.186177 2.959715 4.269377 17 C 1.717227 6.248897 9.559037 5.019427 5.935955 18 C 2.539747 6.279884 8.836571 4.123389 5.350306 19 C 8.189419 11.526197 12.386645 8.035525 9.179109 20 C 3.984812 7.573574 9.562206 4.807003 6.061866 21 C 4.697304 8.642205 10.906879 6.124623 7.050948 22 C 6.072239 9.874924 11.722790 7.013715 7.961581 23 C 6.755950 10.156426 11.327526 6.815045 8.004461 24 C 6.293455 9.271916 10.041365 5.664015 7.149834 25 C 4.977461 7.949798 9.085669 4.526364 6.126430 26 C 5.239645 2.369810 3.620101 2.354710 2.964300 27 C 6.417353 3.621561 2.346225 2.649066 3.586782 28 C 7.575197 4.072908 1.343195 4.034810 4.585759 29 C 7.799626 3.615565 2.348954 4.945386 5.057133 30 C 6.865689 2.344451 3.607177 4.793869 4.634325 31 C 5.545955 1.353885 4.062410 3.678136 3.623680 32 H 8.058211 6.870809 6.612337 4.736133 3.122827 33 H 6.738296 3.345201 4.866294 4.243802 2.134601 34 H 4.174966 4.769774 5.748637 0.974052 3.193810 35 H 2.832927 2.247927 6.200978 3.357905 4.124844 36 H 2.453405 7.151746 10.636830 6.083264 6.861678 37 H 4.418427 8.631743 11.410571 6.619101 7.296386 38 H 6.772164 10.728957 12.764228 8.034066 8.809903 39 H 7.120610 9.731440 9.907486 5.854037 7.480801 40 H 4.917789 7.347660 8.089186 3.677710 5.628552 41 H 6.583551 4.512016 2.586519 2.261294 3.714074 42 H 8.832108 4.506323 2.587884 5.988185 6.019435 43 H 7.287416 2.556273 4.508229 5.759966 5.365101 44 H 4.097869 2.295514 6.132936 3.359040 2.079502 45 H 3.530087 3.835359 6.740257 2.708672 2.046900 46 H 4.207493 4.673684 5.548230 2.578859 5.132332 47 H 3.481048 4.402415 6.595635 3.916703 5.940374 48 H 4.618592 3.530994 4.882544 3.303010 5.218968 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470698 6.433670 0.000000 9 N 9.213578 11.324259 7.629220 0.000000 10 C 1.319479 1.359539 5.757516 10.016210 0.000000 11 C 2.201929 1.320056 5.656246 11.365697 2.088283 12 C 2.433889 3.602149 3.346980 10.005352 3.473434 13 C 3.282261 4.361567 2.971115 10.019748 4.255467 14 C 4.613239 5.856039 2.478043 10.050364 5.709918 15 C 5.706744 6.850641 3.165566 10.352529 6.719647 16 C 4.741023 6.423320 1.301393 8.886040 6.000185 17 C 6.087830 8.068910 2.308038 7.753326 7.405107 18 C 5.291408 7.393446 1.381205 6.860457 6.598346 19 C 8.286339 10.449378 6.488662 1.157800 9.171163 20 C 5.678551 7.904959 2.466499 5.386240 6.910529 21 C 6.593798 8.840142 3.731542 4.830830 7.790169 22 C 7.315495 9.569812 4.876907 3.508051 8.409578 23 C 7.228506 9.448551 5.082840 2.596128 8.229005 24 C 6.402885 8.578021 4.250881 3.509154 7.398204 25 C 5.572181 7.763745 2.869477 4.832730 6.694423 26 C 3.974787 4.258982 4.436158 11.377569 4.571688 27 C 4.318618 4.307263 5.220208 11.593870 4.644878 28 C 5.384456 4.840110 6.568734 12.923458 5.462024 29 C 6.077285 5.305165 7.225926 13.985093 6.143820 30 C 5.838422 5.262086 6.684971 13.814206 6.087936 31 C 4.854489 4.757389 5.348723 12.572524 5.350168 32 H 2.099379 2.151779 6.388376 9.748119 1.080648 33 H 3.230186 2.150226 6.131339 12.296005 3.149486 34 H 3.196836 4.953861 1.989096 8.185379 4.315640 35 H 5.108311 6.105176 3.321275 10.944458 6.143879 36 H 6.963919 8.968302 3.350659 7.705473 8.270303 37 H 6.962670 9.159928 4.068341 5.637023 8.184491 38 H 8.148834 10.386778 5.836383 3.486445 9.215170 39 H 6.656510 8.724258 4.893689 3.488569 7.530067 40 H 5.151317 7.234414 2.520584 5.648860 6.243769 41 H 4.115231 4.381585 4.989538 10.819221 4.448703 42 H 7.014187 6.012397 8.301158 14.995916 6.952475 43 H 6.635106 5.943175 7.431668 14.705190 6.862531 44 H 3.262833 3.973282 4.035702 10.906520 4.128596 45 H 2.517046 4.195413 2.730769 9.136746 3.752603 46 H 5.578991 6.864236 2.969693 9.615421 6.578056 47 H 6.621085 7.852123 3.465586 10.532068 7.696647 48 H 6.030029 6.830247 4.170486 11.310947 6.892783 11 12 13 14 15 11 C 0.000000 12 C 2.526196 0.000000 13 C 3.337455 1.550170 0.000000 14 C 4.755683 2.547985 1.560059 0.000000 15 C 5.826002 3.914212 2.550751 1.534577 0.000000 16 C 5.433965 2.956615 2.519087 1.506595 2.483368 17 C 7.215308 4.762320 4.811560 3.914158 4.678265 18 C 6.676630 4.354647 4.269940 3.670102 4.345216 19 C 10.405461 8.932832 8.939941 8.923904 9.256596 20 C 7.401352 5.332678 5.288847 4.937124 5.476672 21 C 8.389593 6.364584 6.525114 6.143606 6.766539 22 C 9.275347 7.444701 7.595364 7.343218 7.880862 23 C 9.276368 7.635760 7.630910 7.538011 7.919879 24 C 8.393869 6.804067 6.610699 6.600957 6.860535 25 C 7.410525 5.606938 5.353548 5.237972 5.549808 26 C 3.204845 2.506216 1.524008 2.531158 3.007444 27 C 3.585790 3.567372 2.536667 3.624137 3.676920 28 C 4.216071 4.697443 3.806866 4.769540 4.686274 29 C 4.522011 5.053059 4.347782 5.121564 5.140118 30 C 4.220696 4.367318 3.843092 4.414620 4.682505 31 C 3.565547 3.090522 2.553928 3.112108 3.645290 32 H 3.131690 4.459109 5.181262 6.615917 7.564971 33 H 1.081526 2.858229 3.533801 4.812069 5.838698 34 H 4.330558 2.639184 1.931182 2.516931 3.080910 35 H 4.882054 2.764148 2.165460 1.093078 2.160176 36 H 8.138614 5.719252 5.869600 4.950120 5.679284 37 H 8.625055 6.510588 6.806987 6.303872 7.043742 38 H 10.114036 8.304079 8.555263 8.274768 8.862257 39 H 8.648586 7.269324 6.960573 7.081619 7.203355 40 H 6.857398 5.126922 4.641889 4.613486 4.772158 41 H 3.893038 3.818178 2.738815 3.875532 3.820464 42 H 5.345600 6.097972 5.430693 6.173528 6.109562 43 H 4.877122 5.043947 4.688095 5.085036 5.399724 44 H 2.739809 1.091309 2.188556 2.812824 4.236294 45 H 3.312781 1.091497 2.178737 2.764246 4.187537 46 H 5.995621 4.196729 2.768766 2.164384 1.091919 47 H 6.786052 4.711301 3.502286 2.170087 1.092080 48 H 5.787713 4.240021 2.811286 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737538 6.609163 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715905 3.024818 2.502025 3.721409 1.400894 22 C 5.973021 4.402657 3.774264 2.455102 2.421011 23 C 6.315639 5.195994 4.264347 1.438329 2.790114 24 C 5.539664 4.938892 3.764966 2.455422 2.420930 25 C 4.155424 3.758401 2.487088 3.722705 1.400266 26 C 3.861099 6.236590 5.760363 10.324579 6.780054 27 C 4.887742 7.254515 6.588928 10.604574 7.422732 28 C 6.137823 8.539382 7.938891 11.952571 8.804184 29 C 6.574855 8.973966 8.562235 12.974725 9.576883 30 C 5.853881 8.177510 7.947015 12.754510 9.093680 31 C 4.505688 6.812055 6.585291 11.493595 7.752661 32 H 6.794404 8.027954 7.129968 8.996370 7.234706 33 H 5.689548 7.596764 7.198250 11.304570 8.074361 34 H 2.498516 4.254649 3.238600 7.131601 3.837379 35 H 2.120639 4.258131 4.328279 9.804368 5.703434 36 H 3.489110 1.079825 2.209507 6.601055 2.936011 37 H 4.817912 2.735735 2.724552 4.588809 2.160536 38 H 6.862120 5.069349 4.649797 2.672808 3.405717 39 H 6.185194 5.879157 4.636420 2.673509 3.405666 40 H 3.775455 4.026351 2.685159 4.598349 2.150295 41 H 4.926457 7.183802 6.342027 9.873595 6.990622 42 H 7.640132 10.040752 9.640469 14.000254 10.650483 43 H 6.487057 8.716801 8.629859 13.627468 9.850504 44 H 3.345125 5.071577 4.942248 9.817314 6.063197 45 H 2.569449 3.921489 3.503306 8.052627 4.427156 46 H 2.756641 4.792194 4.175598 8.556185 5.070467 47 H 2.695586 4.495168 4.396660 9.427714 5.582090 48 H 3.437607 5.711940 5.400006 10.231281 6.522211 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428474 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039696 9.088888 9.052705 7.960436 6.744951 27 C 8.742984 9.662097 9.429788 8.224137 7.130911 28 C 10.124846 11.048127 10.798517 9.574724 8.501730 29 C 10.856418 11.878738 11.758054 10.592745 9.439702 30 C 10.305041 11.424544 11.465014 10.395850 9.157456 31 C 8.941637 10.082121 10.177886 9.157422 7.889924 32 H 8.031680 8.485574 8.196325 7.411113 6.896028 33 H 9.086040 10.059207 10.122930 9.227774 8.162436 34 H 5.161041 6.046580 5.877827 4.761849 3.580753 35 H 6.797574 8.069319 8.395011 7.546213 6.170061 36 H 2.925184 4.245389 5.260724 5.278617 4.282390 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332253 9.136737 8.770685 7.509934 6.517894 42 H 11.935840 12.948632 12.801983 11.617388 10.484463 43 H 11.011475 12.183011 12.309352 11.289487 10.019129 44 H 7.008703 8.169498 8.489989 7.733544 6.498905 45 H 5.361563 6.453510 6.740550 6.028542 4.845769 46 H 6.427443 7.413078 7.282461 6.126885 4.895396 47 H 6.781944 7.935326 8.076697 7.110740 5.798515 48 H 7.826863 8.927789 8.917616 7.806819 6.524838 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540751 5.471656 6.257544 7.030333 7.084565 33 H 3.038495 3.522543 3.890553 3.874915 3.430506 34 H 3.200153 3.616441 5.002471 5.883955 5.639437 35 H 2.741853 4.021309 4.968898 5.020345 4.064575 36 H 7.287554 8.328412 9.606752 10.007814 9.164825 37 H 8.326332 9.168260 10.531920 11.147207 10.472158 38 H 10.062372 10.680528 12.066679 12.865773 12.364958 39 H 8.198373 8.280108 9.582929 10.695527 10.638753 40 H 5.936239 6.206515 7.557948 8.548032 8.358894 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874755 3.381178 2.166664 1.083613 44 H 2.743357 3.986074 4.912568 4.963869 4.030675 45 H 3.457080 4.471202 5.688122 6.112648 5.416166 46 H 3.348594 3.696516 4.803836 5.520225 5.293093 47 H 4.008414 4.732346 5.658976 5.992655 5.437892 48 H 2.668313 3.178567 3.940601 4.284060 3.914596 31 32 33 34 35 31 C 0.000000 32 H 6.387097 0.000000 33 H 2.975616 4.164453 0.000000 34 H 4.435081 4.943901 4.908542 0.000000 35 H 2.795157 7.125465 4.727473 3.521264 0.000000 36 H 7.803605 8.848464 8.522582 5.294953 5.201031 37 H 9.090476 8.495999 9.251878 5.689621 6.804097 38 H 11.009087 9.252756 10.899724 7.070264 8.938486 39 H 9.472654 7.447807 9.512689 5.041700 8.089528 40 H 7.147440 6.504753 7.574861 2.790647 5.628691 41 H 3.371744 5.127942 4.106762 3.184374 4.515701 42 H 3.388299 7.790144 4.636840 6.936790 6.027323 43 H 2.134360 7.878968 3.949426 6.557289 4.532514 44 H 2.796473 5.164342 2.700420 3.627719 2.583752 45 H 4.097985 4.600122 3.801249 2.521756 3.093848 46 H 4.290353 7.312743 6.170772 2.632719 3.062786 47 H 4.443582 8.541668 6.760775 3.904571 2.515628 48 H 3.114255 7.776416 5.645525 3.731976 2.484138 36 37 38 39 40 36 H 0.000000 37 H 2.306180 0.000000 38 H 4.709969 2.464869 0.000000 39 H 6.292947 4.959580 4.301173 0.000000 40 H 4.751898 4.297531 4.959421 2.479880 0.000000 41 H 8.260568 8.870301 10.178179 7.461129 5.545966 42 H 11.070026 12.230308 13.939948 11.681316 9.573514 43 H 9.652079 11.092722 13.090091 11.586775 9.265023 44 H 5.958082 7.007001 8.971784 8.262525 6.071524 45 H 4.827738 5.469943 7.274718 6.601175 4.537685 46 H 5.805230 6.863083 8.440614 6.355004 4.010109 47 H 5.388727 6.970704 8.869186 7.527338 5.132202 48 H 6.710769 8.106396 9.919734 8.072638 5.681708 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479968 5.961039 4.502697 0.000000 45 H 4.552117 7.167962 6.064814 1.778415 0.000000 46 H 3.525001 6.483660 6.129862 4.755633 4.375156 47 H 4.897462 6.913618 6.022617 4.918730 4.847413 48 H 3.518082 5.187036 4.626092 4.443800 4.750880 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775862 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361362 0.0722607 0.0650451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9199756773 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000011 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1890. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1106 588. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1890. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3129 1474. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000102 -0.000003412 -0.000001544 2 9 -0.000001016 -0.000001430 -0.000000332 3 9 0.000001393 0.000003441 0.000001102 4 8 0.000000520 0.000000980 0.000000396 5 7 -0.000002240 0.000000875 0.000001053 6 7 -0.000002403 0.000001683 0.000001483 7 7 -0.000003190 0.000002447 0.000002039 8 7 0.000000649 -0.000001132 -0.000000814 9 7 0.000001246 0.000001179 0.000000146 10 6 -0.000002938 0.000002533 0.000002170 11 6 -0.000002895 0.000001351 0.000001553 12 6 -0.000001541 -0.000000340 0.000000322 13 6 -0.000000117 0.000000094 -0.000000036 14 6 0.000000625 -0.000001248 -0.000000737 15 6 0.000002180 -0.000000910 -0.000001087 16 6 0.000000444 -0.000001650 -0.000000943 17 6 0.000000073 -0.000002939 -0.000001364 18 6 0.000000411 -0.000001818 -0.000000900 19 6 0.000000976 0.000000775 -0.000000060 20 6 0.000000598 -0.000001143 -0.000000689 21 6 0.000000073 -0.000001757 -0.000000783 22 6 0.000000290 -0.000001193 -0.000000610 23 6 0.000000935 0.000000061 -0.000000232 24 6 0.000001434 0.000000700 -0.000000063 25 6 0.000001302 0.000000097 -0.000000350 26 6 0.000000090 0.000000524 0.000000153 27 6 0.000000625 0.000001820 0.000000631 28 6 0.000000755 0.000002201 0.000000842 29 6 0.000000275 0.000001493 0.000000541 30 6 -0.000000392 0.000000241 0.000000219 31 6 -0.000000373 -0.000000299 0.000000131 32 1 -0.000003181 0.000003324 0.000002499 33 1 -0.000002824 0.000000996 0.000001332 34 1 0.000000574 0.000000656 0.000000090 35 1 0.000000200 -0.000001974 -0.000000930 36 1 -0.000000075 -0.000003819 -0.000001689 37 1 -0.000000492 -0.000002712 -0.000001071 38 1 -0.000000187 -0.000001645 -0.000000702 39 1 0.000001950 0.000001680 0.000000137 40 1 0.000001670 0.000000596 -0.000000269 41 1 0.000001073 0.000002416 0.000000721 42 1 0.000000347 0.000001887 0.000000718 43 1 -0.000000770 -0.000000387 0.000000045 44 1 -0.000002082 -0.000001002 0.000000188 45 1 -0.000001705 -0.000000673 0.000000212 46 1 0.000002622 -0.000000173 -0.000000903 47 1 0.000002669 -0.000001782 -0.000001637 48 1 0.000002321 -0.000000612 -0.000000982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003819 RMS 0.000001443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000056 Search for a local minimum. Step number 197 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 197 DE= 2.46D-11 DEPred=-1.64D-12 R=-1.50D+01 Trust test=-1.50D+01 RLast= 3.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04585 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-7.43519612D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21330453D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003169 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 -0.00000 0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 0.00000 0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 0.00000 0.00000 0.00000 0.00000 2.65472 R6 1.84069 -0.00000 0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 0.00000 0.00000 0.00000 0.00000 2.54744 R8 2.54279 -0.00000 0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 -0.00000 0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R12 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 -0.00000 0.00000 0.00000 0.00000 2.45928 R14 2.61010 0.00000 0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R17 2.04379 -0.00000 0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 -0.00000 0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 R20 2.06263 -0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.94808 -0.00000 0.00000 0.00000 0.00000 2.94809 R22 2.87996 -0.00000 0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 -0.00000 0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 -0.00000 0.00000 -0.00000 -0.00000 2.84705 R25 2.06562 -0.00000 0.00000 -0.00000 -0.00000 2.06562 R26 2.06343 -0.00000 0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R28 2.06416 -0.00000 0.00000 -0.00000 -0.00000 2.06416 R29 2.58320 0.00000 0.00000 0.00000 0.00000 2.58320 R30 2.04057 0.00000 0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 0.00000 0.00000 0.00000 0.00000 2.78605 R32 2.71805 -0.00000 0.00000 -0.00000 -0.00000 2.71805 R33 2.64731 0.00000 0.00000 -0.00000 -0.00000 2.64731 R34 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R35 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04983 0.00000 0.00000 -0.00000 -0.00000 2.04983 R37 2.64540 -0.00000 0.00000 -0.00000 -0.00000 2.64540 R38 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 R39 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R40 2.62105 -0.00000 0.00000 -0.00000 -0.00000 2.62105 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63477 -0.00000 0.00000 -0.00000 -0.00000 2.63477 R44 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R45 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R46 2.04525 -0.00000 0.00000 -0.00000 -0.00000 2.04525 R47 2.61831 0.00000 0.00000 0.00000 0.00000 2.61831 R48 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61669 0.00000 0.00000 0.00000 0.00000 2.61670 R51 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 A1 1.56220 0.00000 0.00000 0.00000 0.00000 1.56221 A2 1.87019 0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.02546 D103 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D104 3.13583 -0.00000 0.00000 -0.00000 -0.00000 3.13583 D105 -0.02050 -0.00000 0.00000 0.00000 0.00000 -0.02050 D106 3.10838 0.00000 0.00000 0.00000 0.00000 3.10838 D107 -3.13041 -0.00000 0.00000 0.00000 0.00000 -3.13041 D108 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D109 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14065 D110 0.00121 -0.00000 0.00000 -0.00000 -0.00000 0.00121 D111 0.00507 -0.00000 0.00000 -0.00000 -0.00000 0.00507 D112 -3.13437 0.00000 0.00000 -0.00000 -0.00000 -3.13437 D113 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D114 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D115 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D116 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D117 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 3.14050 0.00000 0.00000 -0.00000 -0.00000 3.14050 D119 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D120 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D121 3.13044 -0.00000 0.00000 -0.00000 -0.00000 3.13044 D122 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D123 -0.01003 0.00000 0.00000 -0.00000 -0.00000 -0.01003 D124 -3.13907 -0.00000 0.00000 -0.00000 -0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.537670D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963053 7.943660 6.660942 2 9 0 -2.017632 10.800375 2.891125 3 9 0 2.343924 9.541025 -0.062677 4 8 0 1.107464 8.410679 4.434446 5 7 0 1.136147 11.165377 5.059636 6 7 0 2.178838 10.894586 5.870005 7 7 0 2.712429 12.542365 4.419284 8 7 0 -0.481842 7.355699 6.489842 9 7 0 3.710805 4.230024 12.044735 10 6 0 3.096927 11.744507 5.450755 11 6 0 1.473357 12.143681 4.199511 12 6 0 -0.086404 10.390983 5.135922 13 6 0 -0.045360 9.171872 4.179308 14 6 0 -1.329327 8.305117 4.363564 15 6 0 -1.300536 7.076319 3.444787 16 6 0 -1.461619 7.858349 5.796297 17 6 0 -2.194843 7.254282 8.033341 18 6 0 -0.875559 7.013310 7.768702 19 6 0 2.937367 4.702980 11.324592 20 6 0 0.107872 6.426487 8.697198 21 6 0 -0.142398 6.376777 10.074659 22 6 0 0.779884 5.809651 10.939787 23 6 0 1.975707 5.289842 10.430394 24 6 0 2.242084 5.342135 9.058062 25 6 0 1.310296 5.908337 8.200767 26 6 0 0.057524 9.665801 2.741237 27 6 0 1.171729 9.358328 1.961514 28 6 0 1.260265 9.850196 0.668261 29 6 0 0.278752 10.647969 0.102631 30 6 0 -0.837672 10.960969 0.871631 31 6 0 -0.925923 10.468050 2.162609 32 1 0 4.074872 11.795153 5.907766 33 1 0 0.791977 12.527163 3.452276 34 1 0 0.984168 7.984371 5.301532 35 1 0 -2.195673 8.924075 4.116266 36 1 0 -2.751494 7.048887 8.935545 37 1 0 -1.056091 6.799201 10.478824 38 1 0 0.585235 5.774238 12.005611 39 1 0 3.171154 4.938462 8.671756 40 1 0 1.505876 5.946625 7.135441 41 1 0 1.964088 8.743468 2.368312 42 1 0 0.391089 11.011737 -0.911550 43 1 0 -1.638650 11.580996 0.486643 44 1 0 -0.933318 11.037693 4.900431 45 1 0 -0.173327 10.049992 6.169138 46 1 0 -0.411212 6.478188 3.653667 47 1 0 -2.187147 6.460170 3.608854 48 1 0 -1.280108 7.382856 2.396576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823501 0.000000 3 F 8.713360 5.416095 0.000000 4 O 4.663100 4.225958 4.799024 0.000000 5 N 5.454088 3.844734 5.507752 2.824897 0.000000 6 N 5.981019 5.147131 6.087372 3.062428 1.348047 7 N 7.640957 5.267188 5.406645 4.432491 2.188793 8 N 2.555656 5.212984 7.462983 2.804199 4.379158 9 N 9.344341 12.640138 13.291521 9.064864 10.174458 10 C 7.254954 5.796706 5.985004 4.013135 2.081592 11 C 6.586392 3.962745 5.069315 3.758242 1.345587 12 C 4.073106 2.989374 5.801237 2.416401 1.449184 13 C 4.022431 2.863790 4.882560 1.404818 2.478910 14 C 2.842122 2.977944 5.883184 2.440106 3.839812 15 C 3.722888 3.832671 5.626648 2.925475 5.026485 16 C 1.734703 4.171893 7.186176 2.959712 4.269366 17 C 1.717227 6.248885 9.559032 5.019415 5.935914 18 C 2.539747 6.279885 8.836567 4.123383 5.350295 19 C 8.189420 11.526214 12.386636 8.035526 9.179142 20 C 3.984813 7.573582 9.562201 4.807000 6.061871 21 C 4.697306 8.642215 10.906871 6.124615 7.050945 22 C 6.072240 9.874937 11.722781 7.013709 7.961589 23 C 6.755950 10.156441 11.327518 6.815046 8.004486 24 C 6.293454 9.271929 10.041361 5.664021 7.149870 25 C 4.977460 7.949807 9.085666 4.526370 6.126459 26 C 5.239632 2.369810 3.620101 2.354711 2.964308 27 C 6.417346 3.621561 2.346225 2.649068 3.586788 28 C 7.575191 4.072907 1.343195 4.034812 4.585769 29 C 7.799617 3.615565 2.348954 4.945388 5.057147 30 C 6.865677 2.344451 3.607177 4.793870 4.634342 31 C 5.545939 1.353885 4.062410 3.678136 3.623694 32 H 8.058143 6.870830 6.612372 4.736121 3.122827 33 H 6.738271 3.345233 4.866257 4.243776 2.134601 34 H 4.174950 4.769773 5.748638 0.974051 3.193807 35 H 2.832924 2.247926 6.200978 3.357905 4.124851 36 H 2.453405 7.151729 10.636825 6.083250 6.861626 37 H 4.418429 8.631751 11.410563 6.619088 7.296368 38 H 6.772166 10.728971 12.764218 8.034058 8.809906 39 H 7.120609 9.731455 9.907483 5.854049 7.480851 40 H 4.917787 7.347667 8.089186 3.677725 5.628591 41 H 6.583546 4.512016 2.586519 2.261297 3.714074 42 H 8.832101 4.506323 2.587884 5.988187 6.019450 43 H 7.287402 2.556273 4.508229 5.759966 5.365119 44 H 4.097837 2.295510 6.132926 3.359039 2.079503 45 H 3.530026 3.835350 6.740261 2.708677 2.046900 46 H 4.207517 4.673687 5.548239 2.578859 5.132329 47 H 3.481093 4.402415 6.595637 3.916702 5.940372 48 H 4.618617 3.530999 4.882543 3.303004 5.218969 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470698 6.433668 0.000000 9 N 9.213610 11.324278 7.629218 0.000000 10 C 1.319479 1.359539 5.757511 10.016231 0.000000 11 C 2.201929 1.320056 5.656253 11.365724 2.088284 12 C 2.433888 3.602149 3.347001 10.005394 3.473433 13 C 3.282264 4.361560 2.971123 10.019760 4.255466 14 C 4.613235 5.856036 2.478040 10.050358 5.709913 15 C 5.706741 6.850634 3.165545 10.352489 6.719640 16 C 4.741002 6.423305 1.301393 8.886039 6.000164 17 C 6.087768 8.068863 2.308038 7.753328 7.405045 18 C 5.291380 7.393423 1.381205 6.860457 6.598314 19 C 8.286367 10.449394 6.488661 1.157800 9.171179 20 C 5.678541 7.904949 2.466499 5.386240 6.910512 21 C 6.593774 8.840124 3.731544 4.830831 7.790138 22 C 7.315486 9.569803 4.876908 3.508052 8.409559 23 C 7.228524 9.448560 5.082839 2.596128 8.229012 24 C 6.402923 8.578041 4.250878 3.509152 7.398229 25 C 5.572208 7.763757 2.869474 4.832729 6.694438 26 C 3.974805 4.258988 4.436162 11.377575 4.571703 27 C 4.318641 4.307259 5.220209 11.593867 4.644893 28 C 5.384484 4.840116 6.568734 12.923453 5.462049 29 C 6.077315 5.305188 7.225927 13.985094 6.143853 30 C 5.838448 5.262116 6.684974 13.814214 6.087969 31 C 4.854509 4.757412 5.348727 12.572535 5.350193 32 H 2.099379 2.151779 6.388365 9.748134 1.080648 33 H 3.230187 2.150226 6.131351 12.296033 3.149486 34 H 3.196834 4.953842 1.989095 8.185382 4.315627 35 H 5.108312 6.105187 3.321277 10.944460 6.143883 36 H 6.963843 8.968243 3.350659 7.705476 8.270226 37 H 6.962626 9.159896 4.068344 5.637024 8.184442 38 H 8.148816 10.386764 5.836384 3.486447 9.215143 39 H 6.656569 8.724293 4.893686 3.488567 7.530113 40 H 5.151362 7.234436 2.520578 5.648858 6.243801 41 H 4.115250 4.381565 4.989538 10.819213 4.448709 42 H 7.014219 6.012423 8.301159 14.995916 6.952513 43 H 6.635131 5.943213 7.431672 14.705202 6.862567 44 H 3.262831 3.973288 4.035733 10.906572 4.128597 45 H 2.517041 4.195414 2.730796 9.136802 3.752601 46 H 5.578986 6.864222 2.969664 9.615367 6.578045 47 H 6.621078 7.852117 3.465563 10.532022 7.696639 48 H 6.030030 6.830244 4.170467 11.310904 6.892782 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337448 1.550170 0.000000 14 C 4.755683 2.547985 1.560060 0.000000 15 C 5.825998 3.914211 2.550751 1.534577 0.000000 16 C 5.433957 2.956611 2.519084 1.506594 2.483368 17 C 7.215273 4.762294 4.811548 3.914158 4.678277 18 C 6.676619 4.354649 4.269938 3.670100 4.345206 19 C 10.405486 8.932872 8.939952 8.923899 9.256559 20 C 7.401354 5.332696 5.288851 4.937122 5.476651 21 C 8.389590 6.364598 6.525116 6.143606 6.766523 22 C 9.275353 7.444724 7.595370 7.343217 7.880839 23 C 9.276387 7.635795 7.630920 7.538007 7.919846 24 C 8.393896 6.804109 6.610713 6.600950 6.860496 25 C 7.410544 5.606974 5.353559 5.237966 5.549772 26 C 3.204846 2.506216 1.524008 2.531158 3.007446 27 C 3.585778 3.567371 2.536667 3.624138 3.676922 28 C 4.216066 4.697442 3.806866 4.769541 4.686277 29 C 4.522020 5.053059 4.347782 5.121564 5.140121 30 C 4.220716 4.367318 3.843091 4.414620 4.682508 31 C 3.565565 3.090521 2.553927 3.112108 3.645292 32 H 3.131690 4.459109 5.181262 6.615910 7.564963 33 H 1.081526 2.858231 3.533792 4.812073 5.838696 34 H 4.330544 2.639191 1.931184 2.516927 3.080898 35 H 4.882066 2.764151 2.165462 1.093078 2.160175 36 H 8.138570 5.719218 5.869585 4.950120 5.679301 37 H 8.625042 6.510590 6.806985 6.303875 7.043736 38 H 10.114038 8.304099 8.555267 8.274768 8.862238 39 H 8.648622 7.269373 6.960589 7.081611 7.203308 40 H 6.857423 5.126963 4.641904 4.613476 4.772115 41 H 3.893014 3.818178 2.738816 3.875534 3.820465 42 H 5.345610 6.097971 5.430693 6.173528 6.109565 43 H 4.877150 5.043947 4.688094 5.085035 5.399727 44 H 2.739815 1.091309 2.188556 2.812831 4.236300 45 H 3.312783 1.091497 2.178737 2.764240 4.187532 46 H 5.995612 4.196730 2.768768 2.164384 1.091919 47 H 6.786050 4.711300 3.502285 2.170086 1.092080 48 H 5.787711 4.240021 2.811284 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737537 6.609164 5.702664 0.000000 20 C 3.595658 2.535438 1.474314 4.228442 0.000000 21 C 4.715907 3.024818 2.502026 3.721409 1.400894 22 C 5.973022 4.402657 3.774264 2.455102 2.421011 23 C 6.315638 5.195995 4.264347 1.438328 2.790114 24 C 5.539662 4.938894 3.764966 2.455422 2.420930 25 C 4.155422 3.758403 2.487088 3.722705 1.400266 26 C 3.861097 6.236581 5.760361 10.324586 6.780056 27 C 4.887741 7.254508 6.588925 10.604573 7.422730 28 C 6.137822 8.539376 7.938887 11.952569 8.804182 29 C 6.574854 8.973959 8.562233 12.974727 9.576883 30 C 5.853878 8.177501 7.947014 12.754518 9.093683 31 C 4.505685 6.812044 6.585290 11.493606 7.752665 32 H 6.794379 8.027882 7.129928 8.996379 7.234680 33 H 5.689548 7.596744 7.198249 11.304597 8.074370 34 H 2.498509 4.254635 3.238592 7.131604 3.837375 35 H 2.120639 4.258131 4.328280 9.804371 5.703437 36 H 3.489110 1.079825 2.209507 6.601058 2.936012 37 H 4.817915 2.735734 2.724554 4.588809 2.160536 38 H 6.862122 5.069349 4.649797 2.672808 3.405717 39 H 6.185190 5.879159 4.636419 2.673509 3.405666 40 H 3.775450 4.026352 2.685158 4.598349 2.150295 41 H 4.926457 7.183796 6.342023 9.873590 6.990617 42 H 7.640131 10.040746 9.640467 14.000255 10.650482 43 H 6.487054 8.716792 8.629858 13.627479 9.850508 44 H 3.345132 5.071564 4.942264 9.817364 6.063228 45 H 2.569437 3.921450 3.503309 8.052680 4.427182 46 H 2.756639 4.792202 4.175582 8.556134 5.070436 47 H 2.695589 4.495192 4.396654 9.427671 5.582068 48 H 3.437607 5.711952 5.399997 10.231242 6.522191 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428474 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039697 9.088890 9.052711 7.960444 6.744957 27 C 8.742980 9.662093 9.429786 8.224138 7.130913 28 C 10.124842 11.048123 10.798515 9.574724 8.501729 29 C 10.856417 11.878738 11.758055 10.592747 9.439704 30 C 10.305044 11.424549 11.465021 10.395856 9.157461 31 C 8.941642 10.082129 10.177895 9.157431 7.889931 32 H 8.031635 8.485542 8.196324 7.411134 6.896038 33 H 9.086048 10.059222 10.122952 9.227799 8.162456 34 H 5.161033 6.046575 5.877828 4.761857 3.580760 35 H 6.797581 8.069326 8.395014 7.546212 6.170060 36 H 2.925182 4.245389 5.260726 5.278620 4.282393 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875633 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332244 9.136729 8.770680 7.509933 6.517894 42 H 11.935839 12.948632 12.801984 11.617389 10.484463 43 H 11.011481 12.183020 12.309361 11.289495 10.019134 44 H 7.008732 8.169535 8.490035 7.733592 6.498947 45 H 5.361582 6.453541 6.740598 6.028598 4.845818 46 H 6.427416 7.413042 7.282415 6.126832 4.895348 47 H 6.781930 7.935303 8.076659 7.110693 5.798473 48 H 7.826847 8.927766 8.917582 7.806778 6.524802 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540769 5.471677 6.257578 7.030373 7.084603 33 H 3.038485 3.522513 3.890525 3.874906 3.430517 34 H 3.200153 3.616442 5.002472 5.883955 5.639437 35 H 2.741853 4.021309 4.968898 5.020344 4.064574 36 H 7.287543 8.328404 9.606744 10.007805 9.164814 37 H 8.326331 9.168254 10.531914 11.147206 10.472161 38 H 10.062374 10.680522 12.066674 12.865774 12.364965 39 H 8.198382 8.280112 9.582930 10.695530 10.638760 40 H 5.936246 6.206520 7.557950 8.548034 8.358898 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166664 1.083613 44 H 2.743351 3.986066 4.912558 4.963858 4.030666 45 H 3.457080 4.471205 5.688124 6.112648 5.416162 46 H 3.348600 3.696524 4.803844 5.520234 5.293100 47 H 4.008414 4.732346 5.658977 5.992656 5.437892 48 H 2.668312 3.178565 3.940600 4.284062 3.914600 31 32 33 34 35 31 C 0.000000 32 H 6.387123 0.000000 33 H 2.975629 4.164453 0.000000 34 H 4.435081 4.943888 4.908527 0.000000 35 H 2.795156 7.125467 4.727492 3.521262 0.000000 36 H 7.803592 8.848376 8.522555 5.294937 5.201031 37 H 9.090480 8.495933 9.251880 5.689608 6.804107 38 H 11.009094 9.252713 10.899738 7.070256 8.938495 39 H 9.472664 7.447856 9.512720 5.041714 8.089525 40 H 7.147446 6.504783 7.574882 2.790665 5.628684 41 H 3.371744 5.127955 4.106723 3.184375 4.515702 42 H 3.388299 7.790190 4.636831 6.936791 6.027322 43 H 2.134360 7.879008 3.949450 6.557289 4.532513 44 H 2.796465 5.164343 2.700429 3.627728 2.583764 45 H 4.097981 4.600119 3.801254 2.521770 3.093842 46 H 4.290359 7.312730 6.170763 2.632704 3.062786 47 H 4.443581 8.541658 6.760777 3.904560 2.515625 48 H 3.114259 7.776415 5.645523 3.731961 2.484140 36 37 38 39 40 36 H 0.000000 37 H 2.306175 0.000000 38 H 4.709968 2.464869 0.000000 39 H 6.292951 4.959580 4.301173 0.000000 40 H 4.751901 4.297531 4.959421 2.479880 0.000000 41 H 8.260561 8.870290 10.178168 7.461131 5.545972 42 H 11.070018 12.230307 13.939948 11.681318 9.573514 43 H 9.652067 11.092728 13.090101 11.586783 9.265025 44 H 5.958061 7.007022 8.971819 8.262578 6.071566 45 H 4.827690 5.469946 7.274744 6.601241 4.537740 46 H 5.805244 6.863066 8.440582 6.354944 4.010054 47 H 5.388758 6.970704 8.869168 7.527281 5.132150 48 H 6.710785 8.106391 9.919714 8.072588 5.681664 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479962 5.961028 4.502688 0.000000 45 H 4.552123 7.167961 6.064808 1.778415 0.000000 46 H 3.525008 6.483669 6.129869 4.755639 4.375153 47 H 4.897464 6.913619 6.022617 4.918738 4.847407 48 H 3.518077 5.187039 4.626097 4.443804 4.750874 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361365 0.0722605 0.0650453 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9203676636 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000042 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2203. Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 1630 132. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2203. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 3402 1975. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 A.U. after 3 cycles NFock= 3 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 -0.000000175 -0.000003190 -0.000001444 2 9 -0.000001091 -0.000001417 -0.000000334 3 9 0.000001220 0.000003447 0.000001207 4 8 0.000000526 0.000001209 -0.000000088 5 7 -0.000002163 0.000000746 0.000001180 6 7 -0.000002345 0.000001347 0.000001357 7 7 -0.000003516 0.000002559 0.000002303 8 7 0.000000593 -0.000000890 -0.000000171 9 7 0.000001130 0.000001263 0.000000211 10 6 -0.000003055 0.000002578 0.000001892 11 6 -0.000002571 0.000001539 0.000001402 12 6 -0.000001642 -0.000000063 0.000000509 13 6 0.000000129 -0.000000340 0.000000144 14 6 0.000000746 -0.000001095 -0.000000823 15 6 0.000002067 -0.000000957 -0.000001141 16 6 0.000000578 -0.000002097 -0.000000960 17 6 0.000000251 -0.000003438 -0.000001548 18 6 0.000000519 -0.000001636 -0.000001023 19 6 0.000001450 0.000000532 0.000000099 20 6 0.000000560 -0.000001099 -0.000000711 21 6 0.000000064 -0.000001782 -0.000000961 22 6 -0.000000051 -0.000001039 -0.000000572 23 6 0.000000865 0.000000106 -0.000000289 24 6 0.000001440 0.000000768 -0.000000351 25 6 0.000001123 0.000000188 -0.000000311 26 6 0.000000075 0.000000550 0.000000323 27 6 0.000000778 0.000001689 0.000000516 28 6 0.000000867 0.000002251 0.000000556 29 6 0.000000251 0.000001473 0.000000678 30 6 -0.000000273 0.000000235 0.000000240 31 6 -0.000000508 0.000000006 -0.000000183 32 1 -0.000003206 0.000003282 0.000002474 33 1 -0.000002889 0.000000966 0.000001351 34 1 0.000000489 0.000000583 0.000000220 35 1 0.000000178 -0.000001831 -0.000000926 36 1 -0.000000114 -0.000003855 -0.000001745 37 1 -0.000000476 -0.000002753 -0.000001060 38 1 -0.000000165 -0.000001679 -0.000000622 39 1 0.000002020 0.000001685 0.000000166 40 1 0.000001713 0.000000585 -0.000000209 41 1 0.000001091 0.000002331 0.000000784 42 1 0.000000357 0.000001870 0.000000769 43 1 -0.000000720 -0.000000391 0.000000090 44 1 -0.000002094 -0.000001024 0.000000247 45 1 -0.000001658 -0.000000664 0.000000283 46 1 0.000002676 -0.000000151 -0.000000860 47 1 0.000002658 -0.000001806 -0.000001637 48 1 0.000002300 -0.000000595 -0.000001030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003855 RMS 0.000001451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000529 RMS 0.000000123 Search for a local minimum. Step number 198 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 198 DE= 1.46D-11 DEPred=-2.54D-11 R=-5.73D-01 Trust test=-5.73D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04586 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-2.88435260D-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: 0.33851 0.66149 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002072 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 0.00000 0.00000 3.27811 R2 3.24509 -0.00000 0.00000 0.00000 0.00000 3.24509 R3 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R4 2.53827 -0.00000 -0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 -0.00000 -0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 0.00000 0.00000 0.00000 0.00000 1.84069 R7 2.54744 -0.00000 -0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 0.00000 0.00000 0.00000 0.00000 2.54279 R9 2.73856 -0.00000 -0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R11 2.56916 -0.00000 -0.00000 0.00000 -0.00000 2.56916 R12 2.49454 -0.00000 -0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 0.00000 -0.00000 0.00000 -0.00000 2.45928 R14 2.61010 -0.00000 0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 -0.00000 -0.00000 -0.00000 -0.00000 2.18792 R16 2.04213 -0.00000 -0.00000 0.00000 -0.00000 2.04213 R17 2.04379 0.00000 0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 0.00000 0.00000 0.00000 0.00000 2.92940 R19 2.06227 -0.00000 -0.00000 0.00000 -0.00000 2.06227 R20 2.06263 0.00000 -0.00000 0.00000 -0.00000 2.06263 R21 2.94809 0.00000 -0.00000 -0.00000 -0.00000 2.94808 R22 2.87996 0.00000 0.00000 0.00000 0.00000 2.87996 R23 2.89993 0.00000 0.00000 0.00000 0.00000 2.89993 R24 2.84705 0.00000 0.00000 0.00000 0.00000 2.84705 R25 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 R26 2.06343 0.00000 0.00000 0.00000 0.00000 2.06343 R27 2.06373 0.00000 0.00000 -0.00000 0.00000 2.06373 R28 2.06416 0.00000 0.00000 -0.00000 0.00000 2.06416 R29 2.58320 -0.00000 -0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 -0.00000 0.00000 -0.00000 0.00000 2.04057 R31 2.78605 -0.00000 -0.00000 -0.00000 -0.00000 2.78605 R32 2.71805 0.00000 0.00000 0.00000 0.00000 2.71805 R33 2.64731 -0.00000 0.00000 -0.00000 0.00000 2.64731 R34 2.64612 -0.00000 -0.00000 -0.00000 -0.00000 2.64612 R35 2.61895 -0.00000 -0.00000 -0.00000 -0.00000 2.61895 R36 2.04983 -0.00000 0.00000 -0.00000 0.00000 2.04983 R37 2.64540 0.00000 0.00000 0.00000 0.00000 2.64540 R38 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R39 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R40 2.62105 0.00000 0.00000 0.00000 0.00000 2.62105 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 0.00000 2.04810 R43 2.63477 0.00000 0.00000 -0.00000 0.00000 2.63477 R44 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R45 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R46 2.04525 0.00000 0.00000 -0.00000 0.00000 2.04525 R47 2.61831 -0.00000 -0.00000 0.00000 -0.00000 2.61831 R48 2.62919 -0.00000 -0.00000 0.00000 -0.00000 2.62919 R49 2.04712 -0.00000 -0.00000 0.00000 -0.00000 2.04712 R50 2.61670 -0.00000 -0.00000 -0.00000 -0.00000 2.61669 R51 2.04773 -0.00000 -0.00000 -0.00000 -0.00000 2.04773 A1 1.56221 -0.00000 -0.00000 -0.00000 -0.00000 1.56220 A2 1.87019 -0.00000 -0.00000 -0.00000 -0.00000 1.87019 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11009 0.00000 0.00000 0.00000 0.00000 2.11010 A5 2.25696 -0.00000 -0.00000 -0.00000 -0.00000 2.25696 A6 1.79034 -0.00000 -0.00000 -0.00000 -0.00000 1.79034 A7 1.78701 -0.00000 -0.00000 0.00000 -0.00000 1.78701 A8 1.95473 -0.00000 0.00000 0.00000 0.00000 1.95474 A9 2.00678 0.00000 0.00000 -0.00000 0.00000 2.00678 A10 2.12408 -0.00000 -0.00000 -0.00000 -0.00000 2.12408 A11 2.15231 -0.00000 0.00000 0.00000 0.00000 2.15231 A12 1.92665 -0.00000 -0.00000 -0.00000 -0.00000 1.92665 A13 2.14307 -0.00000 -0.00000 -0.00000 -0.00000 2.14307 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94488 -0.00000 0.00000 -0.00000 0.00000 1.94488 A16 1.90357 0.00000 -0.00000 0.00000 -0.00000 1.90357 A17 1.85871 0.00000 0.00000 -0.00000 0.00000 1.85871 A18 1.93203 0.00000 -0.00000 -0.00000 -0.00000 1.93203 A19 1.91832 -0.00000 -0.00000 0.00000 -0.00000 1.91832 A20 1.90455 -0.00000 0.00000 -0.00000 0.00000 1.90455 A21 1.91323 -0.00000 0.00000 -0.00000 0.00000 1.91323 A22 1.93146 0.00000 0.00000 0.00000 0.00000 1.93146 A23 1.86668 -0.00000 -0.00000 -0.00000 -0.00000 1.86668 A24 1.92012 0.00000 -0.00000 -0.00000 -0.00000 1.92012 A25 1.90626 0.00000 -0.00000 -0.00000 -0.00000 1.90626 A26 1.92525 -0.00000 -0.00000 0.00000 -0.00000 1.92525 A27 1.93770 -0.00000 0.00000 0.00000 0.00000 1.93770 A28 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A29 1.88702 0.00000 -0.00000 -0.00000 -0.00000 1.88702 A30 1.91087 0.00000 -0.00000 -0.00000 -0.00000 1.91087 A31 1.91011 0.00000 -0.00000 0.00000 -0.00000 1.91011 A32 1.88964 -0.00000 -0.00000 -0.00000 -0.00000 1.88964 A33 1.91705 -0.00000 -0.00000 -0.00000 -0.00000 1.91705 A34 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A35 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A36 1.90015 0.00000 0.00000 0.00000 0.00000 1.90015 A37 1.89871 0.00000 0.00000 0.00000 0.00000 1.89871 A38 1.89408 -0.00000 -0.00000 0.00000 -0.00000 1.89408 A39 1.98777 -0.00000 -0.00000 -0.00000 -0.00000 1.98777 A40 2.13580 -0.00000 -0.00000 -0.00000 -0.00000 2.13580 A41 2.15943 0.00000 0.00000 0.00000 0.00000 2.15943 A42 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A43 2.11004 -0.00000 -0.00000 -0.00000 -0.00000 2.11004 A44 2.24687 -0.00000 -0.00000 0.00000 -0.00000 2.24687 A45 1.99397 0.00000 -0.00000 -0.00000 -0.00000 1.99397 A46 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A47 2.20435 -0.00000 -0.00000 0.00000 -0.00000 2.20435 A48 2.11087 -0.00000 -0.00000 0.00000 -0.00000 2.11087 A49 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A50 2.08159 0.00000 0.00000 -0.00000 -0.00000 2.08159 A51 2.10532 0.00000 0.00000 0.00000 0.00000 2.10532 A52 2.09789 -0.00000 -0.00000 0.00000 -0.00000 2.09789 A53 2.07982 -0.00000 0.00000 -0.00000 0.00000 2.07982 A54 2.08665 -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 0.000107 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-5.415741D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963065 7.943621 6.660929 2 9 0 -2.017622 10.800390 2.891139 3 9 0 2.343915 9.541020 -0.062683 4 8 0 1.107462 8.410662 4.434438 5 7 0 1.136161 11.165365 5.059632 6 7 0 2.178864 10.894568 5.869984 7 7 0 2.712432 12.542364 4.419275 8 7 0 -0.481843 7.355703 6.489845 9 7 0 3.710808 4.230062 12.044755 10 6 0 3.096945 11.744495 5.450731 11 6 0 1.473358 12.143680 4.199514 12 6 0 -0.086389 10.390972 5.135929 13 6 0 -0.045357 9.171866 4.179309 14 6 0 -1.329330 8.305120 4.363565 15 6 0 -1.300554 7.076328 3.444779 16 6 0 -1.461622 7.858342 5.796295 17 6 0 -2.194854 7.254242 8.033327 18 6 0 -0.875565 7.013297 7.768699 19 6 0 2.937370 4.703010 11.324607 20 6 0 0.107869 6.426485 8.697198 21 6 0 -0.142410 6.376767 10.074658 22 6 0 0.779875 5.809651 10.939791 23 6 0 1.975708 5.289861 10.430404 24 6 0 2.242094 5.342162 9.058074 25 6 0 1.310303 5.908354 8.200774 26 6 0 0.057525 9.665801 2.741240 27 6 0 1.171725 9.358323 1.961512 28 6 0 1.260261 9.850196 0.668260 29 6 0 0.278752 10.647979 0.102637 30 6 0 -0.837667 10.960985 0.871643 31 6 0 -0.925918 10.468060 2.162618 32 1 0 4.074896 11.795138 5.907729 33 1 0 0.791967 12.527169 3.452292 34 1 0 0.984169 7.984358 5.301525 35 1 0 -2.195672 8.924088 4.116275 36 1 0 -2.751510 7.048830 8.935526 37 1 0 -1.056111 6.799177 10.478818 38 1 0 0.585219 5.774233 12.005613 39 1 0 3.171172 4.938503 8.671773 40 1 0 1.505891 5.946647 7.135449 41 1 0 1.964080 8.743455 2.368304 42 1 0 0.391088 11.011751 -0.911543 43 1 0 -1.638641 11.581020 0.486659 44 1 0 -0.933305 11.037685 4.900450 45 1 0 -0.173301 10.049977 6.169144 46 1 0 -0.411233 6.478190 3.653649 47 1 0 -2.187169 6.460183 3.608849 48 1 0 -1.280132 7.382872 2.396570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823516 0.000000 3 F 8.713362 5.416095 0.000000 4 O 4.663109 4.225958 4.799022 0.000000 5 N 5.454122 3.844726 5.507747 2.824903 0.000000 6 N 5.981063 5.147123 6.087353 3.062431 1.348047 7 N 7.640990 5.267170 5.406645 4.432507 2.188793 8 N 2.555657 5.212981 7.462984 2.804198 4.379152 9 N 9.344340 12.640127 13.291529 9.064864 10.174438 10 C 7.254995 5.796692 5.984988 4.013145 2.081592 11 C 6.586419 3.962728 5.069322 3.758257 1.345588 12 C 4.073134 2.989376 5.801237 2.416402 1.449184 13 C 4.022443 2.863792 4.882559 1.404818 2.478910 14 C 2.842121 2.977945 5.883183 2.440107 3.839812 15 C 3.722870 3.832668 5.626646 2.925477 5.026486 16 C 1.734704 4.171896 7.186177 2.959714 4.269374 17 C 1.717227 6.248894 9.559035 5.019423 5.935942 18 C 2.539747 6.279885 8.836570 4.123387 5.350304 19 C 8.189420 11.526204 12.386642 8.035526 9.179123 20 C 3.984813 7.573578 9.562204 4.807002 6.061869 21 C 4.697305 8.642210 10.906877 6.124621 7.050950 22 C 6.072239 9.874931 11.722788 7.013714 7.961587 23 C 6.755950 10.156433 11.327523 6.815046 8.004472 24 C 6.293454 9.271921 10.041363 5.664017 7.149847 25 C 4.977461 7.949801 9.085667 4.526365 6.126440 26 C 5.239641 2.369810 3.620101 2.354711 2.964302 27 C 6.417351 3.621561 2.346225 2.649067 3.586784 28 C 7.575196 4.072908 1.343195 4.034811 4.585762 29 C 7.799623 3.615565 2.348954 4.945386 5.057137 30 C 6.865686 2.344451 3.607177 4.793869 4.634331 31 C 5.545950 1.353885 4.062410 3.678136 3.623685 32 H 8.058188 6.870816 6.612349 4.736130 3.122827 33 H 6.738288 3.345212 4.866279 4.243792 2.134601 34 H 4.174960 4.769774 5.748637 0.974052 3.193809 35 H 2.832926 2.247926 6.200979 3.357905 4.124846 36 H 2.453405 7.151741 10.636828 6.083260 6.861662 37 H 4.418427 8.631748 11.410570 6.619098 7.296384 38 H 6.772165 10.728965 12.764226 8.034065 8.809909 39 H 7.120610 9.731445 9.907483 5.854040 7.480818 40 H 4.917788 7.347662 8.089184 3.677714 5.628564 41 H 6.583549 4.512016 2.586519 2.261295 3.714074 42 H 8.832106 4.506323 2.587884 5.988185 6.019440 43 H 7.287412 2.556273 4.508229 5.759966 5.365107 44 H 4.097858 2.295514 6.132933 3.359039 2.079503 45 H 3.530067 3.835356 6.740258 2.708674 2.046900 46 H 4.207502 4.673684 5.548232 2.578859 5.132331 47 H 3.481063 4.402414 6.595636 3.916703 5.940373 48 H 4.618600 3.530995 4.882545 3.303009 5.218968 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470699 6.433670 0.000000 9 N 9.213593 11.324270 7.629220 0.000000 10 C 1.319479 1.359539 5.757515 10.016222 0.000000 11 C 2.201929 1.320056 5.656249 11.365710 2.088283 12 C 2.433889 3.602149 3.346988 10.005369 3.473433 13 C 3.282262 4.361565 2.971118 10.019753 4.255467 14 C 4.613238 5.856038 2.478042 10.050362 5.709916 15 C 5.706744 6.850639 3.165559 10.352516 6.719645 16 C 4.741016 6.423315 1.301393 8.886040 6.000178 17 C 6.087810 8.068895 2.308038 7.753327 7.405087 18 C 5.291400 7.393439 1.381205 6.860457 6.598337 19 C 8.286352 10.449387 6.488662 1.157800 9.171173 20 C 5.678549 7.904958 2.466499 5.386240 6.910525 21 C 6.593794 8.840140 3.731543 4.830830 7.790162 22 C 7.315496 9.569813 4.876907 3.508051 8.409576 23 C 7.228515 9.448557 5.082840 2.596128 8.229011 24 C 6.402899 8.578029 4.250880 3.509154 7.398213 25 C 5.572191 7.763749 2.869475 4.832730 6.694429 26 C 3.974794 4.258984 4.436160 11.377572 4.571694 27 C 4.318626 4.307261 5.220208 11.593869 4.644883 28 C 5.384466 4.840111 6.568734 12.923457 5.462033 29 C 6.077296 5.305172 7.225926 13.985094 6.143832 30 C 5.838432 5.262096 6.684973 13.814210 6.087948 31 C 4.854496 4.757396 5.348725 12.572529 5.350177 32 H 2.099379 2.151779 6.388373 9.748130 1.080648 33 H 3.230186 2.150226 6.131343 12.296018 3.149486 34 H 3.196836 4.953855 1.989096 8.185381 4.315637 35 H 5.108312 6.105179 3.321275 10.944459 6.143880 36 H 6.963895 8.968283 3.350659 7.705474 8.270278 37 H 6.962659 9.159922 4.068342 5.637023 8.184479 38 H 8.148833 10.386779 5.836384 3.486446 9.215166 39 H 6.656530 8.724270 4.893688 3.488568 7.530083 40 H 5.151331 7.234420 2.520581 5.648859 6.243779 41 H 4.115238 4.381578 4.989538 10.819218 4.448705 42 H 7.014198 6.012406 8.301159 14.995917 6.952488 43 H 6.635115 5.943188 7.431670 14.705196 6.862544 44 H 3.262832 3.973284 4.035713 10.906540 4.128596 45 H 2.517044 4.195414 2.730779 9.136767 3.752602 46 H 5.578990 6.864231 2.969684 9.615403 6.578053 47 H 6.621083 7.852121 3.465578 10.532051 7.696645 48 H 6.030031 6.830246 4.170480 11.310932 6.892784 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337452 1.550170 0.000000 14 C 4.755683 2.547985 1.560059 0.000000 15 C 5.826000 3.914212 2.550751 1.534577 0.000000 16 C 5.433962 2.956614 2.519086 1.506595 2.483368 17 C 7.215297 4.762312 4.811557 3.914158 4.678269 18 C 6.676627 4.354649 4.269940 3.670102 4.345212 19 C 10.405473 8.932848 8.939945 8.923903 9.256583 20 C 7.401354 5.332685 5.288849 4.937124 5.476665 21 C 8.389595 6.364591 6.525116 6.143607 6.766533 22 C 9.275353 7.444711 7.595368 7.343218 7.880854 23 C 9.276377 7.635773 7.630914 7.538010 7.919868 24 C 8.393879 6.804082 6.610704 6.600954 6.860522 25 C 7.410531 5.606951 5.353551 5.237970 5.549796 26 C 3.204845 2.506216 1.524008 2.531158 3.007444 27 C 3.585785 3.567371 2.536667 3.624138 3.676921 28 C 4.216068 4.697442 3.806866 4.769541 4.686275 29 C 4.522013 5.053059 4.347782 5.121565 5.140118 30 C 4.220703 4.367318 3.843092 4.414620 4.682505 31 C 3.565553 3.090522 2.553928 3.112108 3.645290 32 H 3.131690 4.459109 5.181263 6.615915 7.564969 33 H 1.081526 2.858230 3.533797 4.812069 5.838696 34 H 4.330554 2.639186 1.931183 2.516930 3.080906 35 H 4.882057 2.764149 2.165461 1.093078 2.160175 36 H 8.138601 5.719241 5.869595 4.950120 5.679289 37 H 8.625055 6.510592 6.806988 6.303874 7.043739 38 H 10.114042 8.304089 8.555266 8.274768 8.862250 39 H 8.648598 7.269340 6.960578 7.081616 7.203339 40 H 6.857404 5.126935 4.641893 4.613482 4.772144 41 H 3.893028 3.818178 2.738816 3.875533 3.820464 42 H 5.345603 6.097972 5.430693 6.173528 6.109562 43 H 4.877132 5.043948 4.688095 5.085036 5.399724 44 H 2.739811 1.091309 2.188556 2.812826 4.236295 45 H 3.312782 1.091497 2.178737 2.764244 4.187535 46 H 5.995617 4.196729 2.768767 2.164384 1.091919 47 H 6.786051 4.711301 3.502286 2.170087 1.092080 48 H 5.787712 4.240021 2.811286 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737537 6.609163 5.702665 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715906 3.024817 2.502026 3.721409 1.400894 22 C 5.973022 4.402657 3.774264 2.455102 2.421011 23 C 6.315639 5.195994 4.264347 1.438329 2.790114 24 C 5.539663 4.938893 3.764966 2.455422 2.420930 25 C 4.155423 3.758402 2.487088 3.722705 1.400266 26 C 3.861099 6.236588 5.760363 10.324582 6.780055 27 C 4.887742 7.254513 6.588927 10.604574 7.422731 28 C 6.137823 8.539380 7.938890 11.952571 8.804184 29 C 6.574855 8.973964 8.562235 12.974726 9.576883 30 C 5.853880 8.177507 7.947016 12.754514 9.093682 31 C 4.505687 6.812052 6.585291 11.493600 7.752663 32 H 6.794396 8.027931 7.129956 8.996378 7.234699 33 H 5.689548 7.596758 7.198250 11.304582 8.074365 34 H 2.498513 4.254645 3.238597 7.131603 3.837378 35 H 2.120639 4.258131 4.328279 9.804370 5.703435 36 H 3.489110 1.079825 2.209507 6.601056 2.936011 37 H 4.817913 2.735735 2.724553 4.588809 2.160536 38 H 6.862121 5.069348 4.649797 2.672808 3.405717 39 H 6.185192 5.879158 4.636420 2.673509 3.405666 40 H 3.775453 4.026351 2.685159 4.598349 2.150295 41 H 4.926457 7.183800 6.342026 9.873594 6.990620 42 H 7.640132 10.040751 9.640469 14.000255 10.650483 43 H 6.487056 8.716798 8.629859 13.627473 9.850506 44 H 3.345128 5.071574 4.942255 9.817333 6.063209 45 H 2.569446 3.921478 3.503309 8.052647 4.427166 46 H 2.756640 4.792196 4.175593 8.556168 5.070457 47 H 2.695587 4.495176 4.396657 9.427698 5.582082 48 H 3.437607 5.711944 5.400003 10.231268 6.522204 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428474 1.398923 0.000000 25 C 2.416862 2.791649 2.407601 1.387000 0.000000 26 C 8.039698 9.088890 9.052708 7.960439 6.744952 27 C 8.742984 9.662096 9.429788 8.224137 7.130911 28 C 10.124846 11.048127 10.798516 9.574724 8.501729 29 C 10.856419 11.878739 11.758055 10.592745 9.439702 30 C 10.305043 11.424547 11.465017 10.395852 9.157457 31 C 8.941640 10.082125 10.177890 9.157425 7.889926 32 H 8.031669 8.485567 8.196328 7.411122 6.896032 33 H 9.086046 10.059216 10.122939 9.227783 8.162443 34 H 5.161039 6.046580 5.877828 4.761852 3.580755 35 H 6.797577 8.069322 8.395012 7.546212 6.170060 36 H 2.925183 4.245388 5.260724 5.278618 4.282391 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875633 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332250 9.136735 8.770683 7.509933 6.517893 42 H 11.935841 12.948633 12.801984 11.617388 10.484462 43 H 11.011479 12.183015 12.309356 11.289490 10.019131 44 H 7.008715 8.169514 8.490007 7.733561 6.498919 45 H 5.361572 6.453524 6.740569 6.028562 4.845786 46 H 6.427434 7.413066 7.282446 6.126868 4.895380 47 H 6.781938 7.935317 8.076683 7.110724 5.798501 48 H 7.826857 8.927781 8.917605 7.806805 6.524826 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540758 5.471664 6.257556 7.030347 7.084579 33 H 3.038490 3.522531 3.890542 3.874910 3.430508 34 H 3.200153 3.616441 5.002471 5.883955 5.639437 35 H 2.741853 4.021309 4.968898 5.020345 4.064575 36 H 7.287551 8.328409 9.606749 10.007811 9.164822 37 H 8.326333 9.168259 10.531919 11.147208 10.472162 38 H 10.062375 10.680527 12.066678 12.865775 12.364963 39 H 8.198376 8.280108 9.582928 10.695527 10.638754 40 H 5.936240 6.206515 7.557947 8.548031 8.358894 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166664 1.083613 44 H 2.743355 3.986072 4.912565 4.963866 4.030672 45 H 3.457080 4.471203 5.688122 6.112648 5.416165 46 H 3.348595 3.696518 4.803838 5.520227 5.293094 47 H 4.008414 4.732346 5.658977 5.992655 5.437892 48 H 2.668313 3.178567 3.940601 4.284060 3.914597 31 32 33 34 35 31 C 0.000000 32 H 6.387106 0.000000 33 H 2.975619 4.164453 0.000000 34 H 4.435081 4.943898 4.908537 0.000000 35 H 2.795157 7.125466 4.727478 3.521263 0.000000 36 H 7.803602 8.848436 8.522574 5.294948 5.201031 37 H 9.090480 8.495981 9.251883 5.689618 6.804101 38 H 11.009092 9.252747 10.899734 7.070263 8.938490 39 H 9.472657 7.447825 9.512699 5.041704 8.089527 40 H 7.147441 6.504762 7.574866 2.790652 5.628688 41 H 3.371744 5.127947 4.106747 3.184374 4.515702 42 H 3.388299 7.790161 4.636836 6.936791 6.027323 43 H 2.134360 7.878982 3.949434 6.557289 4.532514 44 H 2.796471 5.164342 2.700423 3.627722 2.583756 45 H 4.097984 4.600120 3.801251 2.521761 3.093846 46 H 4.290354 7.312740 6.170767 2.632714 3.062786 47 H 4.443581 8.541666 6.760774 3.904567 2.515627 48 H 3.114256 7.776417 5.645523 3.731971 2.484139 36 37 38 39 40 36 H 0.000000 37 H 2.306178 0.000000 38 H 4.709968 2.464869 0.000000 39 H 6.292949 4.959580 4.301173 0.000000 40 H 4.751899 4.297531 4.959421 2.479880 0.000000 41 H 8.260566 8.870298 10.178176 7.461129 5.545966 42 H 11.070024 12.230309 13.939950 11.681316 9.573513 43 H 9.652075 11.092726 13.090096 11.586777 9.265022 44 H 5.958076 7.007011 8.971799 8.262543 6.071537 45 H 4.827723 5.469948 7.274731 6.601197 4.537702 46 H 5.805235 6.863077 8.440603 6.354984 4.010092 47 H 5.388736 6.970702 8.869178 7.527318 5.132185 48 H 6.710774 8.106394 9.919727 8.072622 5.681694 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479966 5.961036 4.502695 0.000000 45 H 4.552118 7.167962 6.064812 1.778415 0.000000 46 H 3.525003 6.483662 6.129863 4.755635 4.375155 47 H 4.897463 6.913618 6.022617 4.918733 4.847411 48 H 3.518082 5.187037 4.626092 4.443801 4.750878 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361363 0.0722606 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9200180757 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000026 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2545. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2765 400. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2545. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2345 1313. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000135 -0.000003367 -0.000001545 2 9 -0.000001059 -0.000001410 -0.000000325 3 9 0.000001383 0.000003437 0.000001097 4 8 0.000000491 0.000001011 0.000000308 5 7 -0.000002289 0.000000795 0.000001121 6 7 -0.000002422 0.000001659 0.000001424 7 7 -0.000003127 0.000002523 0.000002148 8 7 0.000000581 -0.000001027 -0.000000860 9 7 0.000001207 0.000001203 0.000000144 10 6 -0.000002923 0.000002550 0.000002067 11 6 -0.000002887 0.000001324 0.000001535 12 6 -0.000001617 -0.000000291 0.000000372 13 6 -0.000000057 0.000000080 -0.000000035 14 6 0.000000643 -0.000001239 -0.000000691 15 6 0.000002172 -0.000000943 -0.000001113 16 6 0.000000466 -0.000001721 -0.000000976 17 6 0.000000051 -0.000003025 -0.000001392 18 6 0.000000391 -0.000001807 -0.000000808 19 6 0.000001104 0.000000710 -0.000000007 20 6 0.000000623 -0.000001151 -0.000000703 21 6 0.000000085 -0.000001775 -0.000000752 22 6 0.000000253 -0.000001170 -0.000000605 23 6 0.000000857 0.000000103 -0.000000231 24 6 0.000001435 0.000000704 -0.000000113 25 6 0.000001293 0.000000099 -0.000000362 26 6 0.000000153 0.000000495 0.000000170 27 6 0.000000572 0.000001822 0.000000651 28 6 0.000000750 0.000002197 0.000000854 29 6 0.000000307 0.000001486 0.000000535 30 6 -0.000000395 0.000000268 0.000000194 31 6 -0.000000311 -0.000000321 0.000000141 32 1 -0.000003203 0.000003322 0.000002487 33 1 -0.000002848 0.000000996 0.000001317 34 1 0.000000592 0.000000644 0.000000094 35 1 0.000000202 -0.000001957 -0.000000916 36 1 -0.000000079 -0.000003827 -0.000001688 37 1 -0.000000498 -0.000002702 -0.000001072 38 1 -0.000000177 -0.000001641 -0.000000707 39 1 0.000001965 0.000001671 0.000000139 40 1 0.000001674 0.000000590 -0.000000268 41 1 0.000001069 0.000002410 0.000000717 42 1 0.000000344 0.000001889 0.000000723 43 1 -0.000000776 -0.000000376 0.000000044 44 1 -0.000002039 -0.000001028 0.000000226 45 1 -0.000001684 -0.000000647 0.000000187 46 1 0.000002607 -0.000000157 -0.000000905 47 1 0.000002668 -0.000001792 -0.000001643 48 1 0.000002314 -0.000000618 -0.000000977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003827 RMS 0.000001443 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 0.000000039 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= -5.14D-11 DEPred=-5.42D-11 R= 9.49D-01 Trust test= 9.49D-01 RLast= 8.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04585 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-2.64336456D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.78816 0.21184 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000650 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 -0.00000 -0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 0.00000 -0.00000 0.00000 0.00000 3.24509 R3 2.55847 0.00000 -0.00000 0.00000 0.00000 2.55847 R4 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 -0.00000 0.00000 -0.00000 0.00000 2.65472 R6 1.84069 -0.00000 -0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 -0.00000 0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 -0.00000 -0.00000 0.00000 -0.00000 2.54279 R9 2.73856 -0.00000 0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 0.00000 -0.00000 0.00000 0.00000 2.49345 R11 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 -0.00000 0.00000 -0.00000 -0.00000 2.45928 R14 2.61010 0.00000 0.00000 0.00000 0.00000 2.61010 R15 2.18792 -0.00000 0.00000 -0.00000 -0.00000 2.18792 R16 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 R17 2.04379 0.00000 0.00000 0.00000 0.00000 2.04379 R18 2.92940 0.00000 -0.00000 0.00000 -0.00000 2.92940 R19 2.06227 -0.00000 0.00000 -0.00000 -0.00000 2.06227 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.94808 0.00000 0.00000 0.00000 0.00000 2.94809 R22 2.87996 -0.00000 -0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 0.00000 -0.00000 0.00000 -0.00000 2.89993 R24 2.84705 -0.00000 -0.00000 -0.00000 -0.00000 2.84705 R25 2.06562 -0.00000 -0.00000 -0.00000 -0.00000 2.06562 R26 2.06343 -0.00000 -0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 -0.00000 -0.00000 0.00000 -0.00000 2.06373 R28 2.06416 -0.00000 -0.00000 -0.00000 -0.00000 2.06416 R29 2.58320 0.00000 0.00000 -0.00000 0.00000 2.58320 R30 2.04057 0.00000 -0.00000 0.00000 0.00000 2.04057 R31 2.78605 0.00000 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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=-4.110088D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963062 7.943631 6.660932 2 9 0 -2.017624 10.800386 2.891137 3 9 0 2.343918 9.541022 -0.062681 4 8 0 1.107464 8.410666 4.434440 5 7 0 1.136157 11.165369 5.059632 6 7 0 2.178859 10.894575 5.869985 7 7 0 2.712426 12.542370 4.419274 8 7 0 -0.481843 7.355701 6.489844 9 7 0 3.710805 4.230049 12.044752 10 6 0 3.096940 11.744503 5.450732 11 6 0 1.473353 12.143683 4.199512 12 6 0 -0.086391 10.390974 5.135928 13 6 0 -0.045357 9.171867 4.179309 14 6 0 -1.329328 8.305119 4.363565 15 6 0 -1.300549 7.076325 3.444781 16 6 0 -1.461621 7.858342 5.796295 17 6 0 -2.194851 7.254252 8.033331 18 6 0 -0.875563 7.013300 7.768700 19 6 0 2.937368 4.703000 11.324605 20 6 0 0.107869 6.426485 8.697199 21 6 0 -0.142406 6.376772 10.074659 22 6 0 0.779878 5.809654 10.939791 23 6 0 1.975706 5.289855 10.430402 24 6 0 2.242088 5.342150 9.058071 25 6 0 1.310299 5.908344 8.200773 26 6 0 0.057526 9.665801 2.741240 27 6 0 1.171727 9.358324 1.961513 28 6 0 1.260263 9.850197 0.668261 29 6 0 0.278753 10.647977 0.102637 30 6 0 -0.837667 10.960981 0.871641 31 6 0 -0.925918 10.468058 2.162617 32 1 0 4.074890 11.795149 5.907731 33 1 0 0.791962 12.527169 3.452288 34 1 0 0.984170 7.984360 5.301526 35 1 0 -2.195671 8.924084 4.116273 36 1 0 -2.751506 7.048844 8.935531 37 1 0 -1.056103 6.799190 10.478820 38 1 0 0.585225 5.774240 12.005614 39 1 0 3.171163 4.938484 8.671769 40 1 0 1.505884 5.946634 7.135447 41 1 0 1.964083 8.743458 2.368307 42 1 0 0.391089 11.011749 -0.911543 43 1 0 -1.638643 11.581014 0.486657 44 1 0 -0.933309 11.037685 4.900448 45 1 0 -0.173304 10.049979 6.169144 46 1 0 -0.411227 6.478189 3.653653 47 1 0 -2.187163 6.460179 3.608850 48 1 0 -1.280125 7.382868 2.396571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823511 0.000000 3 F 8.713361 5.416095 0.000000 4 O 4.663107 4.225958 4.799022 0.000000 5 N 5.454113 3.844726 5.507746 2.824903 0.000000 6 N 5.981055 5.147123 6.087354 3.062431 1.348047 7 N 7.640981 5.267170 5.406644 4.432507 2.188793 8 N 2.555656 5.212982 7.462984 2.804199 4.379155 9 N 9.344340 12.640130 13.291529 9.064866 10.174447 10 C 7.254986 5.796692 5.984988 4.013145 2.081592 11 C 6.586410 3.962728 5.069321 3.758256 1.345588 12 C 4.073126 2.989375 5.801237 2.416402 1.449184 13 C 4.022439 2.863791 4.882559 1.404818 2.478910 14 C 2.842121 2.977945 5.883183 2.440107 3.839812 15 C 3.722875 3.832669 5.626647 2.925477 5.026486 16 C 1.734703 4.171895 7.186177 2.959714 4.269373 17 C 1.717227 6.248891 9.559035 5.019422 5.935937 18 C 2.539747 6.279885 8.836570 4.123387 5.350304 19 C 8.189420 11.526207 12.386642 8.035527 9.179131 20 C 3.984813 7.573579 9.562204 4.807003 6.061872 21 C 4.697305 8.642210 10.906876 6.124620 7.050949 22 C 6.072239 9.874931 11.722786 7.013713 7.961589 23 C 6.755950 10.156435 11.327523 6.815047 8.004479 24 C 6.293454 9.271924 10.041365 5.664020 7.149859 25 C 4.977460 7.949804 9.085669 4.526369 6.126451 26 C 5.239638 2.369810 3.620100 2.354711 2.964302 27 C 6.417350 3.621561 2.346225 2.649067 3.586783 28 C 7.575194 4.072907 1.343195 4.034811 4.585762 29 C 7.799621 3.615565 2.348954 4.945386 5.057137 30 C 6.865683 2.344451 3.607177 4.793869 4.634331 31 C 5.545947 1.353885 4.062410 3.678136 3.623684 32 H 8.058180 6.870816 6.612350 4.736130 3.122827 33 H 6.738280 3.345212 4.866276 4.243791 2.134601 34 H 4.174959 4.769774 5.748637 0.974052 3.193811 35 H 2.832925 2.247926 6.200978 3.357905 4.124847 36 H 2.453405 7.151738 10.636828 6.083258 6.861654 37 H 4.418428 8.631746 11.410566 6.619094 7.296378 38 H 6.772165 10.728964 12.764223 8.034062 8.809908 39 H 7.120610 9.731450 9.907487 5.854046 7.480834 40 H 4.917788 7.347666 8.089189 3.677721 5.628579 41 H 6.583549 4.512016 2.586519 2.261295 3.714073 42 H 8.832104 4.506323 2.587884 5.988185 6.019440 43 H 7.287408 2.556273 4.508229 5.759966 5.365107 44 H 4.097849 2.295514 6.132932 3.359039 2.079503 45 H 3.530057 3.835356 6.740258 2.708674 2.046900 46 H 4.207506 4.673685 5.548234 2.578859 5.132331 47 H 3.481071 4.402414 6.595636 3.916703 5.940373 48 H 4.618605 3.530996 4.882544 3.303008 5.218968 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470703 6.433673 0.000000 9 N 9.213604 11.324281 7.629220 0.000000 10 C 1.319479 1.359539 5.757519 10.016234 0.000000 11 C 2.201929 1.320056 5.656252 11.365719 2.088283 12 C 2.433889 3.602149 3.346991 10.005375 3.473433 13 C 3.282262 4.361564 2.971120 10.019755 4.255467 14 C 4.613238 5.856038 2.478042 10.050362 5.709916 15 C 5.706744 6.850639 3.165556 10.352510 6.719645 16 C 4.741016 6.423315 1.301393 8.886040 6.000178 17 C 6.087804 8.068889 2.308038 7.753327 7.405081 18 C 5.291400 7.393439 1.381205 6.860457 6.598337 19 C 8.286363 10.449398 6.488662 1.157800 9.171184 20 C 5.678553 7.904961 2.466499 5.386240 6.910529 21 C 6.593792 8.840138 3.731543 4.830830 7.790161 22 C 7.315497 9.569815 4.876907 3.508051 8.409577 23 C 7.228524 9.448566 5.082840 2.596128 8.229020 24 C 6.402914 8.578043 4.250880 3.509154 7.398229 25 C 5.572204 7.763761 2.869475 4.832730 6.694443 26 C 3.974794 4.258983 4.436160 11.377574 4.571694 27 C 4.318627 4.307260 5.220209 11.593870 4.644883 28 C 5.384466 4.840110 6.568734 12.923457 5.462033 29 C 6.077296 5.305172 7.225927 13.985096 6.143832 30 C 5.838432 5.262096 6.684973 13.814212 6.087948 31 C 4.854497 4.757396 5.348725 12.572531 5.350177 32 H 2.099379 2.151779 6.388377 9.748144 1.080648 33 H 3.230186 2.150226 6.131346 12.296026 3.149486 34 H 3.196839 4.953856 1.989097 8.185382 4.315638 35 H 5.108312 6.105180 3.321276 10.944459 6.143881 36 H 6.963887 8.968275 3.350659 7.705474 8.270270 37 H 6.962652 9.159914 4.068342 5.637024 8.184471 38 H 8.148831 10.386777 5.836383 3.486446 9.215164 39 H 6.656551 8.724290 4.893688 3.488568 7.530105 40 H 5.151350 7.234437 2.520581 5.648860 6.243798 41 H 4.115238 4.381577 4.989539 10.819219 4.448705 42 H 7.014199 6.012405 8.301159 14.995918 6.952488 43 H 6.635115 5.943188 7.431670 14.705198 6.862544 44 H 3.262832 3.973284 4.035716 10.906547 4.128596 45 H 2.517044 4.195414 2.730784 9.136775 3.752602 46 H 5.578990 6.864231 2.969679 9.615395 6.578053 47 H 6.621083 7.852121 3.465574 10.532044 7.696645 48 H 6.030031 6.830246 4.170477 11.310926 6.892783 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337451 1.550170 0.000000 14 C 4.755682 2.547985 1.560059 0.000000 15 C 5.826000 3.914212 2.550751 1.534577 0.000000 16 C 5.433961 2.956613 2.519086 1.506595 2.483368 17 C 7.215292 4.762307 4.811555 3.914158 4.678272 18 C 6.676627 4.354648 4.269939 3.670101 4.345211 19 C 10.405481 8.932854 8.939947 8.923902 9.256578 20 C 7.401357 5.332688 5.288849 4.937123 5.476662 21 C 8.389594 6.364590 6.525115 6.143606 6.766531 22 C 9.275354 7.444712 7.595367 7.343218 7.880851 23 C 9.276385 7.635779 7.630916 7.538009 7.919863 24 C 8.393891 6.804090 6.610708 6.600954 6.860515 25 C 7.410541 5.606958 5.353555 5.237970 5.549790 26 C 3.204844 2.506216 1.524008 2.531158 3.007445 27 C 3.585783 3.567371 2.536667 3.624138 3.676922 28 C 4.216067 4.697442 3.806866 4.769541 4.686276 29 C 4.522012 5.053059 4.347782 5.121565 5.140119 30 C 4.220702 4.367318 3.843092 4.414620 4.682506 31 C 3.565552 3.090522 2.553928 3.112108 3.645291 32 H 3.131690 4.459109 5.181263 6.615915 7.564969 33 H 1.081526 2.858230 3.533796 4.812069 5.838695 34 H 4.330554 2.639188 1.931183 2.516929 3.080904 35 H 4.882057 2.764149 2.165461 1.093078 2.160175 36 H 8.138593 5.719235 5.869592 4.950120 5.679293 37 H 8.625049 6.510587 6.806985 6.303873 7.043739 38 H 10.114040 8.304089 8.555265 8.274768 8.862248 39 H 8.648614 7.269351 6.960583 7.081615 7.203331 40 H 6.857419 5.126946 4.641899 4.613481 4.772136 41 H 3.893027 3.818178 2.738816 3.875533 3.820465 42 H 5.345602 6.097972 5.430693 6.173528 6.109563 43 H 4.877131 5.043948 4.688095 5.085035 5.399725 44 H 2.739811 1.091309 2.188556 2.812826 4.236296 45 H 3.312782 1.091497 2.178737 2.764244 4.187536 46 H 5.995617 4.196729 2.768767 2.164384 1.091919 47 H 6.786050 4.711301 3.502286 2.170087 1.092080 48 H 5.787712 4.240021 2.811285 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737537 6.609163 5.702665 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715906 3.024818 2.502026 3.721409 1.400894 22 C 5.973022 4.402657 3.774264 2.455102 2.421011 23 C 6.315638 5.195994 4.264347 1.438329 2.790114 24 C 5.539663 4.938893 3.764966 2.455422 2.420930 25 C 4.155423 3.758402 2.487088 3.722705 1.400266 26 C 3.861098 6.236586 5.760363 10.324584 6.780056 27 C 4.887742 7.254512 6.588927 10.604575 7.422731 28 C 6.137823 8.539379 7.938890 11.952571 8.804184 29 C 6.574855 8.973963 8.562234 12.974728 9.576884 30 C 5.853880 8.177505 7.947015 12.754515 9.093682 31 C 4.505686 6.812050 6.585291 11.493602 7.752663 32 H 6.794396 8.027925 7.129956 8.996390 7.234703 33 H 5.689547 7.596753 7.198250 11.304589 8.074368 34 H 2.498513 4.254644 3.238597 7.131604 3.837378 35 H 2.120639 4.258131 4.328279 9.804370 5.703436 36 H 3.489110 1.079825 2.209507 6.601056 2.936011 37 H 4.817913 2.735735 2.724553 4.588809 2.160536 38 H 6.862121 5.069349 4.649797 2.672808 3.405717 39 H 6.185192 5.879158 4.636419 2.673509 3.405666 40 H 3.775452 4.026351 2.685158 4.598349 2.150295 41 H 4.926457 7.183799 6.342026 9.873594 6.990620 42 H 7.640132 10.040749 9.640468 14.000256 10.650483 43 H 6.487055 8.716796 8.629859 13.627475 9.850507 44 H 3.345127 5.071568 4.942254 9.817339 6.063211 45 H 2.569445 3.921472 3.503309 8.052654 4.427170 46 H 2.756640 4.792198 4.175591 8.556160 5.070452 47 H 2.695587 4.495180 4.396657 9.427691 5.582079 48 H 3.437607 5.711946 5.400002 10.231262 6.522201 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428475 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039696 9.088889 9.052709 7.960442 6.744955 27 C 8.742982 9.662095 9.429788 8.224139 7.130914 28 C 10.124844 11.048126 10.798517 9.574726 8.501731 29 C 10.856417 11.878738 11.758056 10.592748 9.439704 30 C 10.305042 11.424547 11.465019 10.395855 9.157460 31 C 8.941639 10.082125 10.177892 9.157428 7.889929 32 H 8.031667 8.485569 8.196339 7.411140 6.896047 33 H 9.086045 10.059217 10.122946 9.227793 8.162452 34 H 5.161037 6.046579 5.877829 4.761855 3.580759 35 H 6.797577 8.069322 8.395012 7.546213 6.170061 36 H 2.925183 4.245389 5.260724 5.278618 4.282391 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332248 9.136733 8.770684 7.509936 6.517896 42 H 11.935839 12.948632 12.801985 11.617391 10.484464 43 H 11.011478 12.183015 12.309357 11.289493 10.019133 44 H 7.008715 8.169515 8.490012 7.733569 6.498927 45 H 5.361572 6.453525 6.740575 6.028571 4.845795 46 H 6.427430 7.413061 7.282439 6.126859 4.895372 47 H 6.781937 7.935314 8.076677 7.110715 5.798493 48 H 7.826855 8.927778 8.917600 7.806799 6.524820 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540758 5.471664 6.257556 7.030347 7.084579 33 H 3.038488 3.522529 3.890539 3.874908 3.430507 34 H 3.200153 3.616441 5.002471 5.883955 5.639437 35 H 2.741853 4.021309 4.968898 5.020345 4.064574 36 H 7.287549 8.328408 9.606748 10.007810 9.164820 37 H 8.326331 9.168256 10.531916 11.147206 10.472159 38 H 10.062373 10.680525 12.066676 12.865773 12.364961 39 H 8.198380 8.280113 9.582932 10.695531 10.638759 40 H 5.936245 6.206520 7.557951 8.548035 8.358898 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166665 1.083613 44 H 2.743355 3.986072 4.912564 4.963866 4.030672 45 H 3.457080 4.471203 5.688122 6.112648 5.416165 46 H 3.348596 3.696520 4.803840 5.520229 5.293096 47 H 4.008415 4.732347 5.658977 5.992656 5.437892 48 H 2.668313 3.178567 3.940601 4.284061 3.914598 31 32 33 34 35 31 C 0.000000 32 H 6.387107 0.000000 33 H 2.975618 4.164453 0.000000 34 H 4.435081 4.943899 4.908537 0.000000 35 H 2.795156 7.125466 4.727478 3.521263 0.000000 36 H 7.803599 8.848427 8.522568 5.294946 5.201031 37 H 9.090477 8.495972 9.251878 5.689615 6.804101 38 H 11.009090 9.252744 10.899733 7.070261 8.938490 39 H 9.472661 7.447850 9.512713 5.041709 8.089527 40 H 7.147445 6.504783 7.574878 2.790659 5.628688 41 H 3.371744 5.127948 4.106744 3.184374 4.515702 42 H 3.388299 7.790161 4.636833 6.936790 6.027322 43 H 2.134360 7.878982 3.949433 6.557289 4.532513 44 H 2.796471 5.164342 2.700424 3.627723 2.583756 45 H 4.097984 4.600120 3.801251 2.521763 3.093847 46 H 4.290355 7.312740 6.170767 2.632711 3.062786 47 H 4.443582 8.541666 6.760774 3.904566 2.515627 48 H 3.114257 7.776417 5.645522 3.731969 2.484139 36 37 38 39 40 36 H 0.000000 37 H 2.306179 0.000000 38 H 4.709969 2.464869 0.000000 39 H 6.292948 4.959580 4.301173 0.000000 40 H 4.751898 4.297531 4.959421 2.479880 0.000000 41 H 8.260565 8.870295 10.178173 7.461133 5.545972 42 H 11.070022 12.230307 13.939948 11.681320 9.573516 43 H 9.652073 11.092724 13.090096 11.586781 9.265026 44 H 5.958069 7.007007 8.971799 8.262553 6.071547 45 H 4.827716 5.469943 7.274730 6.601210 4.537715 46 H 5.805238 6.863076 8.440599 6.354974 4.010081 47 H 5.388742 6.970704 8.869177 7.527308 5.132174 48 H 6.710777 8.106394 9.919724 8.072614 5.681687 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479966 5.961036 4.502695 0.000000 45 H 4.552118 7.167962 6.064812 1.778415 0.000000 46 H 3.525004 6.483664 6.129865 4.755635 4.375155 47 H 4.897464 6.913619 6.022617 4.918733 4.847411 48 H 3.518081 5.187038 4.626094 4.443801 4.750878 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361364 0.0722606 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9200223719 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3072 1614. 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 2072 975. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 A.U. after 2 cycles NFock= 2 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 0.000000177 -0.000003489 -0.000001593 2 9 -0.000001046 -0.000001382 -0.000000323 3 9 0.000001377 0.000003421 0.000001075 4 8 0.000000465 0.000001004 0.000000318 5 7 -0.000002204 0.000000846 0.000001082 6 7 -0.000002411 0.000001588 0.000001371 7 7 -0.000003174 0.000002467 0.000002084 8 7 0.000000647 -0.000000852 -0.000000925 9 7 0.000001192 0.000001260 0.000000143 10 6 -0.000002914 0.000002551 0.000002133 11 6 -0.000002966 0.000001410 0.000001609 12 6 -0.000001616 -0.000000278 0.000000363 13 6 -0.000000068 0.000000056 -0.000000078 14 6 0.000000657 -0.000001191 -0.000000617 15 6 0.000002147 -0.000000933 -0.000001113 16 6 0.000000405 -0.000001696 -0.000001000 17 6 0.000000022 -0.000003050 -0.000001442 18 6 0.000000343 -0.000001876 -0.000000643 19 6 0.000001230 0.000000600 0.000000096 20 6 0.000000638 -0.000001151 -0.000000721 21 6 0.000000068 -0.000001832 -0.000000749 22 6 0.000000136 -0.000001154 -0.000000598 23 6 0.000000816 0.000000142 -0.000000296 24 6 0.000001473 0.000000764 -0.000000185 25 6 0.000001305 0.000000140 -0.000000352 26 6 0.000000177 0.000000494 0.000000121 27 6 0.000000495 0.000001819 0.000000686 28 6 0.000000779 0.000002166 0.000000884 29 6 0.000000325 0.000001495 0.000000503 30 6 -0.000000435 0.000000303 0.000000241 31 6 -0.000000266 -0.000000373 0.000000165 32 1 -0.000003178 0.000003300 0.000002478 33 1 -0.000002830 0.000001010 0.000001355 34 1 0.000000582 0.000000661 0.000000085 35 1 0.000000229 -0.000001966 -0.000000917 36 1 -0.000000088 -0.000003852 -0.000001694 37 1 -0.000000513 -0.000002749 -0.000001078 38 1 -0.000000184 -0.000001677 -0.000000696 39 1 0.000001998 0.000001705 0.000000150 40 1 0.000001694 0.000000612 -0.000000273 41 1 0.000001058 0.000002402 0.000000695 42 1 0.000000347 0.000001899 0.000000711 43 1 -0.000000769 -0.000000355 0.000000044 44 1 -0.000002040 -0.000001023 0.000000237 45 1 -0.000001681 -0.000000661 0.000000184 46 1 0.000002616 -0.000000164 -0.000000906 47 1 0.000002674 -0.000001792 -0.000001643 48 1 0.000002311 -0.000000618 -0.000000971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003852 RMS 0.000001447 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 0.000000075 Search for a local minimum. Step number 200 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 200 DE= 3.37D-11 DEPred=-4.11D-12 R=-8.19D+00 Trust test=-8.19D+00 RLast= 1.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04585 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-1.24397663D-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= 2.21330454D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004368 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 -0.00000 0.00000 0.00000 0.00000 3.27812 R2 3.24509 -0.00000 0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R4 2.53827 0.00000 0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 -0.00000 0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 -0.00000 0.00000 0.00000 0.00000 1.84069 R7 2.54744 -0.00000 0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 -0.00000 0.00000 0.00000 0.00000 2.54279 R9 2.73856 0.00000 0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R11 2.56916 0.00000 0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 0.00000 0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 -0.00000 0.00000 -0.00000 -0.00000 2.45928 R14 2.61010 0.00000 0.00000 0.00000 0.00000 2.61010 R15 2.18792 -0.00000 0.00000 -0.00000 -0.00000 2.18792 R16 2.04213 0.00000 0.00000 -0.00000 -0.00000 2.04213 R17 2.04379 -0.00000 0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 -0.00000 0.00000 0.00000 0.00000 2.92940 R19 2.06227 -0.00000 0.00000 -0.00000 -0.00000 2.06227 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.94809 0.00000 0.00000 -0.00000 -0.00000 2.94808 R22 2.87996 -0.00000 0.00000 0.00000 0.00000 2.87996 R23 2.89993 0.00000 0.00000 0.00000 0.00000 2.89993 R24 2.84705 -0.00000 0.00000 0.00000 0.00000 2.84705 R25 2.06562 -0.00000 0.00000 0.00000 0.00000 2.06562 R26 2.06343 -0.00000 0.00000 0.00000 0.00000 2.06343 R27 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R28 2.06416 -0.00000 0.00000 -0.00000 -0.00000 2.06416 R29 2.58320 0.00000 0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R31 2.78605 0.00000 0.00000 0.00000 0.00000 2.78605 R32 2.71805 0.00000 0.00000 0.00000 0.00000 2.71805 R33 2.64731 0.00000 0.00000 0.00000 0.00000 2.64731 R34 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R35 2.61895 -0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04983 0.00000 0.00000 -0.00000 -0.00000 2.04983 R37 2.64540 0.00000 0.00000 0.00000 0.00000 2.64540 R38 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 R39 2.64358 0.00000 0.00000 -0.00000 -0.00000 2.64358 R40 2.62105 0.00000 0.00000 0.00000 0.00000 2.62105 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63477 -0.00000 0.00000 -0.00000 -0.00000 2.63477 R44 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R45 2.62003 -0.00000 0.00000 0.00000 0.00000 2.62003 R46 2.04525 -0.00000 0.00000 -0.00000 -0.00000 2.04525 R47 2.61831 0.00000 0.00000 0.00000 0.00000 2.61831 R48 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61670 0.00000 0.00000 0.00000 0.00000 2.61670 R51 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 A1 1.56221 0.00000 0.00000 0.00000 0.00000 1.56221 A2 1.87019 0.00000 0.00000 -0.00000 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2.09188 A59 2.10104 0.00000 0.00000 -0.00000 -0.00000 2.10104 A60 2.08711 -0.00000 0.00000 0.00000 0.00000 2.08712 A61 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A62 2.10304 0.00000 0.00000 -0.00000 -0.00000 2.10304 A63 2.10460 -0.00000 0.00000 0.00000 0.00000 2.10460 A64 2.08331 0.00000 0.00000 0.00000 0.00000 2.08331 A65 2.09525 0.00000 0.00000 -0.00000 -0.00000 2.09525 A66 2.10619 0.00000 0.00000 -0.00000 -0.00000 2.10619 A67 2.12969 -0.00000 0.00000 0.00000 0.00000 2.12969 A68 2.04686 0.00000 0.00000 -0.00000 -0.00000 2.04686 A69 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A70 2.09456 0.00000 0.00000 -0.00000 -0.00000 2.09456 A71 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A72 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 A73 2.07361 -0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.14102 -0.00000 0.00000 -0.00000 -0.00000 2.14102 A75 2.06273 -0.00000 0.00000 -0.00000 -0.00000 2.06273 A76 2.09680 0.00000 0.00000 0.00000 0.00000 2.09680 A77 2.12366 0.00000 0.00000 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0.02546 D103 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D104 3.13583 0.00000 0.00000 -0.00000 -0.00000 3.13583 D105 -0.02050 0.00000 0.00000 -0.00000 -0.00000 -0.02050 D106 3.10838 0.00000 0.00000 -0.00000 -0.00000 3.10838 D107 -3.13041 0.00000 0.00000 -0.00000 -0.00000 -3.13041 D108 -0.00154 -0.00000 0.00000 -0.00000 -0.00000 -0.00154 D109 3.14065 0.00000 0.00000 0.00000 0.00000 3.14065 D110 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D111 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D112 -3.13437 -0.00000 0.00000 0.00000 0.00000 -3.13437 D113 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D114 -0.00006 -0.00000 0.00000 -0.00000 -0.00000 -0.00006 D115 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D116 3.13938 -0.00000 0.00000 -0.00000 -0.00000 3.13938 D117 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D118 3.14050 -0.00000 0.00000 0.00000 0.00000 3.14050 D119 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D120 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 D121 3.13044 -0.00000 0.00000 0.00000 0.00000 3.13044 D122 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D123 -0.01003 -0.00000 0.00000 -0.00000 -0.00000 -0.01003 D124 -3.13907 0.00000 0.00000 0.00000 0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000249 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-3.993905D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963085 7.943569 6.660913 2 9 0 -2.017610 10.800414 2.891155 3 9 0 2.343897 9.541003 -0.062693 4 8 0 1.107454 8.410642 4.434427 5 7 0 1.136185 11.165345 5.059631 6 7 0 2.178891 10.894538 5.869974 7 7 0 2.712459 12.542339 4.419270 8 7 0 -0.481847 7.355715 6.489848 9 7 0 3.710823 4.230123 12.044776 10 6 0 3.096975 11.744463 5.450719 11 6 0 1.473380 12.143665 4.199517 12 6 0 -0.086371 10.390962 5.135935 13 6 0 -0.045358 9.171859 4.179308 14 6 0 -1.329340 8.305129 4.363567 15 6 0 -1.300588 7.076344 3.444769 16 6 0 -1.461630 7.858337 5.796293 17 6 0 -2.194872 7.254192 8.033311 18 6 0 -0.875573 7.013283 7.768694 19 6 0 2.937383 4.703059 11.324622 20 6 0 0.107866 6.426487 8.697198 21 6 0 -0.142436 6.376730 10.074652 22 6 0 0.779854 5.809630 10.939790 23 6 0 1.975715 5.289894 10.430413 24 6 0 2.242123 5.342234 9.058089 25 6 0 1.310328 5.908409 8.200785 26 6 0 0.057523 9.665800 2.741241 27 6 0 1.171715 9.358312 1.961506 28 6 0 1.260251 9.850189 0.668256 29 6 0 0.278749 10.647987 0.102641 30 6 0 -0.837662 10.961002 0.871654 31 6 0 -0.925913 10.468073 2.162628 32 1 0 4.074930 11.795096 5.907710 33 1 0 0.791986 12.527161 3.452302 34 1 0 0.984163 7.984343 5.301517 35 1 0 -2.195675 8.924110 4.116289 36 1 0 -2.751533 7.048757 8.935501 37 1 0 -1.056159 6.799098 10.478805 38 1 0 0.585181 5.774182 12.005608 39 1 0 3.171223 4.938616 8.671796 40 1 0 1.505934 5.946731 7.135464 41 1 0 1.964064 8.743433 2.368292 42 1 0 0.391085 11.011762 -0.911537 43 1 0 -1.638631 11.581049 0.486677 44 1 0 -0.933283 11.037683 4.900467 45 1 0 -0.173276 10.049961 6.169149 46 1 0 -0.411269 6.478197 3.653623 47 1 0 -2.187206 6.460205 3.608845 48 1 0 -1.280177 7.382897 2.396562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823542 0.000000 3 F 8.713365 5.416095 0.000000 4 O 4.663119 4.225959 4.799020 0.000000 5 N 5.454169 3.844722 5.507745 2.824907 0.000000 6 N 5.981114 5.147120 6.087349 3.062436 1.348046 7 N 7.641037 5.267161 5.406648 4.432516 2.188793 8 N 2.555656 5.212976 7.462983 2.804194 4.379136 9 N 9.344341 12.640113 13.291528 9.064859 10.174395 10 C 7.255045 5.796686 5.984987 4.013154 2.081592 11 C 6.586463 3.962720 5.069327 3.758264 1.345588 12 C 4.073178 2.989377 5.801238 2.416402 1.449184 13 C 4.022461 2.863793 4.882559 1.404818 2.478911 14 C 2.842120 2.977946 5.883183 2.440106 3.839812 15 C 3.722842 3.832663 5.626643 2.925481 5.026487 16 C 1.734704 4.171901 7.186176 2.959715 4.269381 17 C 1.717227 6.248911 9.559038 5.019432 5.935978 18 C 2.539747 6.279889 8.836571 4.123390 5.350310 19 C 8.189420 11.526190 12.386641 8.035521 9.179083 20 C 3.984813 7.573574 9.562204 4.807002 6.061857 21 C 4.697304 8.642216 10.906889 6.124635 7.050967 22 C 6.072238 9.874930 11.722798 7.013724 7.961590 23 C 6.755951 10.156421 11.327522 6.815042 8.004439 24 C 6.293456 9.271901 10.041349 5.663996 7.149783 25 C 4.977463 7.949783 9.085652 4.526342 6.126381 26 C 5.239655 2.369810 3.620100 2.354710 2.964301 27 C 6.417358 3.621560 2.346225 2.649065 3.586783 28 C 7.575203 4.072908 1.343195 4.034809 4.585760 29 C 7.799634 3.615565 2.348954 4.945385 5.057134 30 C 6.865701 2.344451 3.607177 4.793868 4.634327 31 C 5.545968 1.353885 4.062409 3.678135 3.623681 32 H 8.058240 6.870811 6.612346 4.736139 3.122827 33 H 6.738327 3.345201 4.866288 4.243798 2.134601 34 H 4.174971 4.769774 5.748636 0.974052 3.193805 35 H 2.832929 2.247927 6.200981 3.357904 4.124841 36 H 2.453404 7.151762 10.636832 6.083270 6.861707 37 H 4.418425 8.631764 11.410592 6.619124 7.296433 38 H 6.772163 10.728969 12.764244 8.034082 8.809929 39 H 7.120613 9.731417 9.907458 5.854007 7.480726 40 H 4.917793 7.347636 8.089156 3.677668 5.628475 41 H 6.583553 4.512016 2.586519 2.261293 3.714074 42 H 8.832116 4.506323 2.587884 5.988184 6.019436 43 H 7.287430 2.556273 4.508229 5.759965 5.365102 44 H 4.097902 2.295517 6.132938 3.359040 2.079502 45 H 3.530121 3.835361 6.740256 2.708671 2.046900 46 H 4.207478 4.673676 5.548218 2.578860 5.132332 47 H 3.481016 4.402414 6.595635 3.916704 5.940374 48 H 4.618573 3.530984 4.882548 3.303019 5.218971 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470687 6.433658 0.000000 9 N 9.213545 11.324222 7.629222 0.000000 10 C 1.319479 1.359539 5.757505 10.016171 0.000000 11 C 2.201929 1.320056 5.656235 11.365666 2.088283 12 C 2.433889 3.602149 3.346970 10.005334 3.473433 13 C 3.282264 4.361567 2.971111 10.019742 4.255470 14 C 4.613240 5.856039 2.478044 10.050367 5.709919 15 C 5.706750 6.850642 3.165579 10.352552 6.719652 16 C 4.741027 6.423324 1.301392 8.886042 6.000189 17 C 6.087853 8.068934 2.308038 7.753327 7.405131 18 C 5.291411 7.393449 1.381205 6.860458 6.598349 19 C 8.286308 10.449344 6.488663 1.157800 9.171127 20 C 5.678541 7.904949 2.466499 5.386241 6.910518 21 C 6.593820 8.840164 3.731545 4.830829 7.790192 22 C 7.315505 9.569823 4.876909 3.508050 8.409588 23 C 7.228479 9.448523 5.082842 2.596128 8.228975 24 C 6.402824 8.577959 4.250880 3.509155 7.398137 25 C 5.572123 7.763688 2.869475 4.832731 6.694362 26 C 3.974792 4.258983 4.436155 11.377564 4.571693 27 C 4.318624 4.307264 5.220205 11.593865 4.644884 28 C 5.384462 4.840112 6.568732 12.923453 5.462030 29 C 6.077290 5.305167 7.225924 13.985088 6.143825 30 C 5.838426 5.262087 6.684969 13.814200 6.087940 31 C 4.854493 4.757390 5.348720 12.572518 5.350172 32 H 2.099379 2.151779 6.388365 9.748075 1.080648 33 H 3.230186 2.150226 6.131329 12.295977 3.149486 34 H 3.196834 4.953856 1.989092 8.185376 4.315638 35 H 5.108309 6.105174 3.321273 10.944457 6.143877 36 H 6.963948 8.968333 3.350659 7.705475 8.270333 37 H 6.962722 9.159982 4.068345 5.637022 8.184546 38 H 8.148863 10.386808 5.836386 3.486445 9.215201 39 H 6.656420 8.724165 4.893688 3.488570 7.529966 40 H 5.151225 7.234325 2.520581 5.648860 6.243674 41 H 4.115237 4.381586 4.989536 10.819217 4.448710 42 H 7.014192 6.012399 8.301157 14.995911 6.952481 43 H 6.635108 5.943177 7.431666 14.705184 6.862535 44 H 3.262831 3.973283 4.035693 10.906500 4.128595 45 H 2.517043 4.195413 2.730756 9.136725 3.752601 46 H 5.578997 6.864234 2.969713 9.615453 6.578061 47 H 6.621088 7.852124 3.465597 10.532091 7.696651 48 H 6.030038 6.830251 4.170499 11.310972 6.892792 11 12 13 14 15 11 C 0.000000 12 C 2.526196 0.000000 13 C 3.337454 1.550170 0.000000 14 C 4.755682 2.547984 1.560059 0.000000 15 C 5.826001 3.914212 2.550752 1.534578 0.000000 16 C 5.433969 2.956620 2.519089 1.506595 2.483367 17 C 7.215331 4.762341 4.811569 3.914158 4.678257 18 C 6.676633 4.354650 4.269942 3.670104 4.345221 19 C 10.405433 8.932815 8.939935 8.923907 9.256617 20 C 7.401344 5.332672 5.288845 4.937126 5.476684 21 C 8.389613 6.364600 6.525125 6.143611 6.766544 22 C 9.275357 7.444708 7.595372 7.343222 7.880871 23 C 9.276345 7.635744 7.630905 7.538014 7.919898 24 C 8.393816 6.804031 6.610681 6.600957 6.860561 25 C 7.410475 5.606902 5.353528 5.237972 5.549832 26 C 3.204845 2.506217 1.524008 2.531158 3.007441 27 C 3.585789 3.567372 2.536666 3.624137 3.676919 28 C 4.216071 4.697443 3.806866 4.769540 4.686271 29 C 4.522011 5.053060 4.347782 5.121565 5.140113 30 C 4.220697 4.367319 3.843092 4.414620 4.682499 31 C 3.565548 3.090523 2.553928 3.112108 3.645284 32 H 3.131690 4.459109 5.181266 6.615919 7.564978 33 H 1.081526 2.858229 3.533798 4.812066 5.838692 34 H 4.330553 2.639180 1.931181 2.516932 3.080919 35 H 4.882051 2.764144 2.165459 1.093078 2.160176 36 H 8.138644 5.719277 5.869610 4.950119 5.679272 37 H 8.625104 6.510625 6.807009 6.303879 7.043740 38 H 10.114063 8.304098 8.555277 8.274773 8.862263 39 H 8.648507 7.269271 6.960545 7.081618 7.203387 40 H 6.857319 5.126864 4.641855 4.613484 4.772192 41 H 3.893036 3.818178 2.738815 3.875532 3.820464 42 H 5.345600 6.097973 5.430694 6.173529 6.109557 43 H 4.877124 5.043949 4.688096 5.085036 5.399718 44 H 2.739810 1.091308 2.188557 2.812823 4.236293 45 H 3.312781 1.091497 2.178737 2.764245 4.187538 46 H 5.995617 4.196729 2.768764 2.164383 1.091919 47 H 6.786051 4.711301 3.502286 2.170088 1.092080 48 H 5.787714 4.240022 2.811289 2.173025 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430408 0.000000 18 C 2.224398 1.366971 0.000000 19 C 7.737539 6.609164 5.702665 0.000000 20 C 3.595659 2.535438 1.474314 4.228443 0.000000 21 C 4.715908 3.024816 2.502025 3.721409 1.400895 22 C 5.973023 4.402655 3.774264 2.455102 2.421012 23 C 6.315640 5.195995 4.264348 1.438329 2.790115 24 C 5.539664 4.938895 3.764967 2.455423 2.420930 25 C 4.155424 3.758405 2.487089 3.722705 1.400266 26 C 3.861100 6.236597 5.760365 10.324574 6.780053 27 C 4.887742 7.254519 6.588929 10.604570 7.422730 28 C 6.137823 8.539386 7.938892 11.952567 8.804183 29 C 6.574857 8.973972 8.562237 12.974720 9.576882 30 C 5.853883 8.177518 7.947018 12.754504 9.093679 31 C 4.505690 6.812064 6.585294 11.493589 7.752660 32 H 6.794408 8.027977 7.129971 8.996330 7.234695 33 H 5.689551 7.596786 7.198253 11.304544 8.074353 34 H 2.498516 4.254654 3.238601 7.131598 3.837377 35 H 2.120639 4.258132 4.328278 9.804367 5.703433 36 H 3.489111 1.079825 2.209507 6.601058 2.936013 37 H 4.817915 2.735730 2.724552 4.588809 2.160536 38 H 6.862122 5.069346 4.649797 2.672808 3.405717 39 H 6.185193 5.879161 4.636420 2.673509 3.405666 40 H 3.775454 4.026357 2.685161 4.598349 2.150296 41 H 4.926456 7.183803 6.342027 9.873592 6.990619 42 H 7.640133 10.040758 9.640471 14.000249 10.650482 43 H 6.487060 8.716810 8.629862 13.627462 9.850504 44 H 3.345130 5.071599 4.942252 9.817295 6.063191 45 H 2.569454 3.921515 3.503310 8.052606 4.427148 46 H 2.756643 4.792189 4.175609 8.556215 5.070486 47 H 2.695582 4.495150 4.396660 9.427735 5.582099 48 H 3.437606 5.711932 5.400011 10.231305 6.522223 21 22 23 24 25 21 C 0.000000 22 C 1.385887 0.000000 23 C 2.407144 1.399884 0.000000 24 C 2.791004 2.428474 1.398923 0.000000 25 C 2.416862 2.791649 2.407601 1.387000 0.000000 26 C 8.039707 9.088895 9.052701 7.960420 6.744934 27 C 8.742995 9.662105 9.429784 8.224120 7.130893 28 C 10.124857 11.048135 10.798513 9.574708 8.501713 29 C 10.856428 11.878745 11.758049 10.592729 9.439687 30 C 10.305051 11.424551 11.465010 10.395834 9.157441 31 C 8.941647 10.082128 10.177881 9.157406 7.889908 32 H 8.031704 8.485585 8.196292 7.411039 6.895963 33 H 9.086059 10.059216 10.122909 9.227726 8.162392 34 H 5.161052 6.046589 5.877823 4.761832 3.580732 35 H 6.797575 8.069319 8.395009 7.546210 6.170058 36 H 2.925180 4.245387 5.260726 5.278623 4.282396 37 H 1.084723 2.136000 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875633 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145665 1.083807 41 H 8.332263 9.136745 8.770682 7.509917 6.517875 42 H 11.935850 12.948640 12.801979 11.617373 10.484447 43 H 11.011485 12.183017 12.309347 11.289472 10.019115 44 H 7.008717 8.169503 8.489973 7.733509 6.498872 45 H 5.361580 6.453517 6.740532 6.028502 4.845728 46 H 6.427455 7.413095 7.282489 6.126921 4.895430 47 H 6.781940 7.935329 8.076716 7.110772 5.798546 48 H 7.826870 8.927801 8.917637 7.806846 6.524862 26 27 28 29 30 26 C 0.000000 27 C 1.394259 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791772 2.382544 1.391306 0.000000 31 C 1.394841 2.381609 2.719235 2.393141 1.384695 32 H 5.540757 5.471663 6.257552 7.030339 7.084570 33 H 3.038491 3.522538 3.890547 3.874911 3.430503 34 H 3.200152 3.616440 5.002471 5.883954 5.639436 35 H 2.741854 4.021310 4.968901 5.020348 4.064577 36 H 7.287563 8.328417 9.606756 10.007821 9.164835 37 H 8.326354 9.168281 10.531941 11.147228 10.472180 38 H 10.062386 10.680543 12.066694 12.865788 12.364972 39 H 8.198346 8.280080 9.582902 10.695501 10.638727 40 H 5.936208 6.206482 7.557918 8.548005 8.358868 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874755 3.381178 2.166665 1.083613 44 H 2.743359 3.986076 4.912570 4.963872 4.030678 45 H 3.457080 4.471201 5.688122 6.112649 5.416167 46 H 3.348585 3.696506 4.803824 5.520212 5.293081 47 H 4.008414 4.732345 5.658976 5.992655 5.437891 48 H 2.668313 3.178571 3.940602 4.284056 3.914589 31 32 33 34 35 31 C 0.000000 32 H 6.387101 0.000000 33 H 2.975614 4.164453 0.000000 34 H 4.435080 4.943900 4.908535 0.000000 35 H 2.795159 7.125463 4.727469 3.521263 0.000000 36 H 7.803616 8.848494 8.522611 5.294958 5.201032 37 H 9.090498 8.496056 9.251923 5.689642 6.804100 38 H 11.009100 9.252790 10.899749 7.070278 8.938487 39 H 9.472629 7.447696 9.512618 5.041673 8.089524 40 H 7.147413 6.504651 7.574791 2.790604 5.628686 41 H 3.371743 5.127951 4.106756 3.184373 4.515702 42 H 3.388299 7.790151 4.636836 6.936790 6.027326 43 H 2.134360 7.878972 3.949425 6.557288 4.532517 44 H 2.796476 5.164340 2.700422 3.627716 2.583748 45 H 4.097986 4.600119 3.801250 2.521751 3.093844 46 H 4.290342 7.312750 6.170763 2.632729 3.062786 47 H 4.443581 8.541673 6.760772 3.904576 2.515631 48 H 3.114248 7.776428 5.645520 3.731988 2.484137 36 37 38 39 40 36 H 0.000000 37 H 2.306168 0.000000 38 H 4.709964 2.464868 0.000000 39 H 6.292954 4.959580 4.301173 0.000000 40 H 4.751907 4.297531 4.959421 2.479879 0.000000 41 H 8.260570 8.870321 10.178194 7.461100 5.545931 42 H 11.070033 12.230329 13.939963 11.681291 9.573487 43 H 9.652090 11.092743 13.090104 11.586751 9.264999 44 H 5.958109 7.007036 8.971800 8.262476 6.071472 45 H 4.827768 5.469984 7.274737 6.601119 4.537621 46 H 5.805223 6.863088 8.440628 6.355047 4.010155 47 H 5.388703 6.970686 8.869182 7.527381 5.132249 48 H 6.710757 8.106396 9.919742 8.072672 5.681741 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529593 0.000000 44 H 4.479969 5.961042 4.502700 0.000000 45 H 4.552115 7.167962 6.064815 1.778414 0.000000 46 H 3.524993 6.483647 6.129850 4.755631 4.375159 47 H 4.897463 6.913618 6.022616 4.918730 4.847413 48 H 3.518090 5.187032 4.626082 4.443797 4.750881 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775862 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361357 0.0722609 0.0650451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9198336300 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000025 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2411. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2365 53. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1630 132. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 -0.000000171 -0.000003354 -0.000001545 2 9 -0.000000920 -0.000001496 -0.000000298 3 9 0.000001443 0.000003393 0.000001094 4 8 0.000000719 0.000000800 0.000000503 5 7 -0.000002384 0.000001227 0.000001023 6 7 -0.000002159 0.000001598 0.000001623 7 7 -0.000003387 0.000002712 0.000002325 8 7 0.000000881 -0.000001411 -0.000000389 9 7 0.000001309 0.000001179 0.000000153 10 6 -0.000002892 0.000002286 0.000001930 11 6 -0.000002698 0.000001130 0.000001288 12 6 -0.000001581 -0.000000605 0.000000244 13 6 -0.000000198 0.000000332 0.000000160 14 6 0.000000581 -0.000001361 -0.000000946 15 6 0.000002317 -0.000000886 -0.000001019 16 6 0.000000401 -0.000001529 -0.000000673 17 6 0.000000203 -0.000002944 -0.000001426 18 6 0.000000545 -0.000001678 -0.000001370 19 6 0.000000875 0.000000780 -0.000000051 20 6 0.000000525 -0.000001167 -0.000000620 21 6 0.000000004 -0.000001636 -0.000001009 22 6 0.000000418 -0.000001257 -0.000000535 23 6 0.000000953 0.000000087 -0.000000265 24 6 0.000001441 0.000000693 -0.000000108 25 6 0.000001226 0.000000047 -0.000000332 26 6 -0.000000167 0.000000596 0.000000374 27 6 0.000001010 0.000001704 0.000000372 28 6 0.000000565 0.000002358 0.000000790 29 6 0.000000154 0.000001501 0.000000668 30 6 -0.000000189 0.000000158 0.000000152 31 6 -0.000000704 -0.000000004 -0.000000059 32 1 -0.000003185 0.000003338 0.000002507 33 1 -0.000002840 0.000001021 0.000001365 34 1 0.000000595 0.000000646 0.000000122 35 1 0.000000067 -0.000001966 -0.000000971 36 1 -0.000000042 -0.000003848 -0.000001711 37 1 -0.000000476 -0.000002698 -0.000001076 38 1 -0.000000183 -0.000001633 -0.000000669 39 1 0.000001930 0.000001682 0.000000156 40 1 0.000001631 0.000000609 -0.000000227 41 1 0.000001123 0.000002353 0.000000761 42 1 0.000000343 0.000001862 0.000000789 43 1 -0.000000710 -0.000000429 0.000000093 44 1 -0.000002159 -0.000000954 0.000000077 45 1 -0.000001763 -0.000000712 0.000000292 46 1 0.000002596 -0.000000184 -0.000000917 47 1 0.000002620 -0.000001764 -0.000001618 48 1 0.000002333 -0.000000575 -0.000001032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003848 RMS 0.000001447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000472 RMS 0.000000092 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= 1.18D-11 DEPred=-3.99D-11 R=-2.96D-01 Trust test=-2.96D-01 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04585 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-1.28068707D-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= 2.21330450D-03 Quartic linear search produced a step of -0.61625. Iteration 1 RMS(Cart)= 0.00002726 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27812 0.00000 -0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 0.00000 0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 -0.00000 -0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 0.00000 0.00000 0.00000 0.00000 2.65472 R6 1.84069 0.00000 -0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 0.00000 0.00000 0.00000 0.00000 2.54744 R8 2.54279 -0.00000 -0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 -0.00000 -0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R12 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 0.00000 0.00000 0.00000 0.00000 2.45928 R14 2.61010 -0.00000 -0.00000 0.00000 -0.00000 2.61010 R15 2.18792 0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R17 2.04379 -0.00000 0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 -0.00000 -0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 0.00000 0.00000 -0.00000 0.00000 2.06227 R20 2.06263 0.00000 0.00000 -0.00000 0.00000 2.06263 R21 2.94808 -0.00000 0.00000 0.00000 0.00000 2.94808 R22 2.87996 0.00000 -0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 -0.00000 -0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 -0.00000 -0.00000 -0.00000 -0.00000 2.84705 R25 2.06562 0.00000 -0.00000 -0.00000 -0.00000 2.06562 R26 2.06343 -0.00000 -0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R28 2.06416 0.00000 0.00000 -0.00000 0.00000 2.06416 R29 2.58320 -0.00000 0.00000 0.00000 0.00000 2.58320 R30 2.04057 -0.00000 -0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 -0.00000 -0.00000 -0.00000 -0.00000 2.78605 R32 2.71805 -0.00000 -0.00000 0.00000 -0.00000 2.71805 R33 2.64731 -0.00000 -0.00000 0.00000 -0.00000 2.64731 R34 2.64612 -0.00000 -0.00000 0.00000 -0.00000 2.64612 R35 2.61895 0.00000 0.00000 -0.00000 0.00000 2.61895 R36 2.04983 -0.00000 0.00000 -0.00000 0.00000 2.04983 R37 2.64540 -0.00000 -0.00000 0.00000 -0.00000 2.64540 R38 2.04852 0.00000 0.00000 -0.00000 0.00000 2.04852 R39 2.64358 -0.00000 0.00000 -0.00000 0.00000 2.64358 R40 2.62105 -0.00000 -0.00000 0.00000 -0.00000 2.62105 R41 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63477 0.00000 0.00000 0.00000 0.00000 2.63477 R44 2.63587 0.00000 0.00000 -0.00000 0.00000 2.63587 R45 2.62003 -0.00000 -0.00000 -0.00000 -0.00000 2.62003 R46 2.04525 0.00000 0.00000 0.00000 0.00000 2.04525 R47 2.61831 -0.00000 -0.00000 0.00000 -0.00000 2.61831 R48 2.62919 -0.00000 -0.00000 -0.00000 -0.00000 2.62919 R49 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61670 -0.00000 -0.00000 0.00000 0.00000 2.61670 R51 2.04773 -0.00000 -0.00000 -0.00000 -0.00000 2.04773 A1 1.56221 -0.00000 -0.00000 -0.00000 -0.00000 1.56221 A2 1.87019 0.00000 0.00000 0.00000 0.00000 1.87019 A3 1.91396 -0.00000 -0.00000 0.00000 -0.00000 1.91396 A4 2.11010 -0.00000 -0.00000 -0.00000 -0.00000 2.11010 A5 2.25696 0.00000 0.00000 0.00000 0.00000 2.25696 A6 1.79034 -0.00000 -0.00000 0.00000 0.00000 1.79034 A7 1.78701 0.00000 -0.00000 0.00000 -0.00000 1.78701 A8 1.95474 -0.00000 -0.00000 -0.00000 -0.00000 1.95474 A9 2.00678 -0.00000 0.00000 -0.00000 -0.00000 2.00678 A10 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A11 2.15231 -0.00000 -0.00000 -0.00000 -0.00000 2.15231 A12 1.92665 -0.00000 0.00000 -0.00000 0.00000 1.92665 A13 2.14307 0.00000 0.00000 0.00000 0.00000 2.14307 A14 2.21343 -0.00000 -0.00000 -0.00000 -0.00000 2.21343 A15 1.94488 0.00000 -0.00000 -0.00000 -0.00000 1.94488 A16 1.90357 -0.00000 0.00000 0.00000 0.00000 1.90357 A17 1.85871 -0.00000 -0.00000 -0.00000 -0.00000 1.85871 A18 1.93203 -0.00000 -0.00000 0.00000 0.00000 1.93203 A19 1.91832 -0.00000 0.00000 -0.00000 0.00000 1.91832 A20 1.90455 0.00000 -0.00000 0.00000 -0.00000 1.90455 A21 1.91323 0.00000 -0.00000 -0.00000 -0.00000 1.91323 A22 1.93146 0.00000 -0.00000 -0.00000 -0.00000 1.93146 A23 1.86668 0.00000 0.00000 0.00000 0.00000 1.86668 A24 1.92012 -0.00000 0.00000 0.00000 0.00000 1.92012 A25 1.90626 -0.00000 -0.00000 0.00000 0.00000 1.90626 A26 1.92525 0.00000 0.00000 -0.00000 -0.00000 1.92525 A27 1.93770 0.00000 -0.00000 -0.00000 -0.00000 1.93770 A28 1.92767 -0.00000 -0.00000 -0.00000 -0.00000 1.92767 A29 1.88702 -0.00000 0.00000 0.00000 0.00000 1.88702 A30 1.91087 0.00000 0.00000 0.00000 0.00000 1.91087 A31 1.91011 -0.00000 0.00000 -0.00000 0.00000 1.91011 A32 1.88964 0.00000 0.00000 0.00000 0.00000 1.88964 A33 1.91705 0.00000 0.00000 0.00000 0.00000 1.91705 A34 1.92474 -0.00000 -0.00000 -0.00000 -0.00000 1.92474 A35 1.92856 -0.00000 -0.00000 -0.00000 -0.00000 1.92856 A36 1.90015 0.00000 0.00000 -0.00000 -0.00000 1.90015 A37 1.89871 -0.00000 -0.00000 0.00000 -0.00000 1.89871 A38 1.89408 0.00000 0.00000 -0.00000 0.00000 1.89408 A39 1.98776 0.00000 0.00000 0.00000 0.00000 1.98777 A40 2.13580 0.00000 0.00000 0.00000 0.00000 2.13580 A41 2.15944 -0.00000 -0.00000 -0.00000 -0.00000 2.15943 A42 1.92602 0.00000 -0.00000 0.00000 -0.00000 1.92602 A43 2.11003 -0.00000 0.00000 -0.00000 0.00000 2.11003 A44 2.24687 -0.00000 -0.00000 0.00000 -0.00000 2.24687 A45 1.99397 0.00000 0.00000 -0.00000 0.00000 1.99397 A46 2.08477 -0.00000 -0.00000 -0.00000 -0.00000 2.08477 A47 2.20436 -0.00000 -0.00000 0.00000 -0.00000 2.20435 A48 2.11087 0.00000 0.00000 -0.00000 0.00000 2.11087 A49 2.09072 -0.00000 -0.00000 0.00000 -0.00000 2.09072 A50 2.08159 0.00000 0.00000 -0.00000 0.00000 2.08159 A51 2.10532 -0.00000 -0.00000 0.00000 -0.00000 2.10532 A52 2.09789 0.00000 -0.00000 0.00000 0.00000 2.09789 A53 2.07982 0.00000 0.00000 -0.00000 0.00000 2.07982 A54 2.08665 -0.00000 -0.00000 -0.00000 -0.00000 2.08665 A55 2.10323 0.00000 -0.00000 -0.00000 -0.00000 2.10323 A56 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A57 2.09026 -0.00000 0.00000 -0.00000 0.00000 2.09026 A58 2.09188 -0.00000 -0.00000 -0.00000 -0.00000 2.09188 A59 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A60 2.08712 -0.00000 -0.00000 -0.00000 -0.00000 2.08712 A61 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A62 2.10304 0.00000 0.00000 -0.00000 0.00000 2.10304 A63 2.10460 0.00000 -0.00000 0.00000 0.00000 2.10460 A64 2.08331 -0.00000 -0.00000 0.00000 -0.00000 2.08331 A65 2.09525 0.00000 0.00000 -0.00000 0.00000 2.09525 A66 2.10619 0.00000 0.00000 0.00000 0.00000 2.10619 A67 2.12969 -0.00000 -0.00000 -0.00000 -0.00000 2.12969 A68 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 A69 2.08798 -0.00000 -0.00000 -0.00000 -0.00000 2.08798 A70 2.09456 0.00000 0.00000 0.00000 0.00000 2.09456 A71 2.10063 0.00000 0.00000 -0.00000 0.00000 2.10063 A72 2.06855 -0.00000 -0.00000 -0.00000 -0.00000 2.06855 A73 2.07361 0.00000 -0.00000 -0.00000 -0.00000 2.07361 A74 2.14102 0.00000 0.00000 0.00000 0.00000 2.14102 A75 2.06273 0.00000 0.00000 -0.00000 -0.00000 2.06273 A76 2.09680 -0.00000 -0.00000 0.00000 0.00000 2.09680 A77 2.12366 -0.00000 0.00000 -0.00000 -0.00000 2.12366 A78 2.07872 0.00000 0.00000 -0.00000 0.00000 2.07872 A79 2.12408 -0.00000 0.00000 -0.00000 -0.00000 2.12408 A80 2.08038 -0.00000 -0.00000 0.00000 0.00000 2.08038 A81 2.07886 -0.00000 -0.00000 -0.00000 -0.00000 2.07886 A82 2.05521 0.00000 0.00000 0.00000 0.00000 2.05521 A83 2.14905 -0.00000 -0.00000 0.00000 -0.00000 2.14905 A84 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A85 3.14239 -0.00000 -0.00000 -0.00000 -0.00000 3.14239 D1 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D2 3.12117 0.00000 0.00001 0.00000 0.00001 3.12117 D3 0.00725 -0.00000 -0.00000 -0.00000 -0.00000 0.00725 D4 -3.11191 -0.00000 0.00000 -0.00000 0.00000 -3.11191 D5 1.22207 -0.00000 0.00001 0.00000 0.00001 1.22208 D6 -0.89885 0.00000 0.00001 0.00000 0.00001 -0.89884 D7 -2.99644 -0.00000 0.00001 0.00000 0.00001 -2.99643 D8 0.00661 0.00000 0.00000 -0.00000 0.00000 0.00661 D9 3.08373 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 0.00408 D101 -3.11013 0.00000 0.00000 -0.00000 -0.00000 -3.11014 D102 0.02546 0.00000 0.00000 0.00000 0.00000 0.02546 D103 0.00023 -0.00000 -0.00000 0.00000 0.00000 0.00023 D104 3.13583 -0.00000 0.00000 0.00000 0.00000 3.13583 D105 -0.02050 -0.00000 0.00000 0.00000 0.00000 -0.02050 D106 3.10838 0.00000 0.00000 0.00000 0.00000 3.10838 D107 -3.13041 0.00000 0.00000 -0.00000 -0.00000 -3.13041 D108 -0.00154 0.00000 0.00000 -0.00000 0.00000 -0.00154 D109 3.14065 -0.00000 -0.00000 0.00000 0.00000 3.14065 D110 0.00121 -0.00000 -0.00000 0.00000 -0.00000 0.00121 D111 0.00507 0.00000 -0.00000 -0.00000 -0.00000 0.00507 D112 -3.13437 -0.00000 -0.00000 -0.00000 -0.00000 -3.13437 D113 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D114 -0.00006 0.00000 0.00000 -0.00000 -0.00000 -0.00006 D115 -0.00135 0.00000 0.00000 -0.00000 0.00000 -0.00135 D116 3.13938 0.00000 0.00000 0.00000 0.00000 3.13938 D117 0.00006 0.00000 -0.00000 -0.00000 -0.00000 0.00006 D118 3.14050 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.255472D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963068 7.943617 6.660926 2 9 0 -2.017620 10.800398 2.891144 3 9 0 2.343905 9.541015 -0.062689 4 8 0 1.107461 8.410659 4.434434 5 7 0 1.136167 11.165359 5.059634 6 7 0 2.178867 10.894558 5.869987 7 7 0 2.712444 12.542351 4.419277 8 7 0 -0.481844 7.355705 6.489844 9 7 0 3.710812 4.230078 12.044760 10 6 0 3.096953 11.744481 5.450734 11 6 0 1.473368 12.143673 4.199516 12 6 0 -0.086386 10.390970 5.135929 13 6 0 -0.045358 9.171865 4.179307 14 6 0 -1.329332 8.305121 4.363564 15 6 0 -1.300558 7.076329 3.444778 16 6 0 -1.461623 7.858342 5.796294 17 6 0 -2.194857 7.254238 8.033325 18 6 0 -0.875566 7.013296 7.768698 19 6 0 2.937373 4.703023 11.324611 20 6 0 0.107868 6.426487 8.697198 21 6 0 -0.142419 6.376753 10.074655 22 6 0 0.779867 5.809641 10.939789 23 6 0 1.975710 5.289870 10.430406 24 6 0 2.242103 5.342186 9.058078 25 6 0 1.310312 5.908374 8.200777 26 6 0 0.057523 9.665802 2.741239 27 6 0 1.171720 9.358320 1.961508 28 6 0 1.260254 9.850194 0.668257 29 6 0 0.278747 10.647982 0.102636 30 6 0 -0.837669 10.960990 0.871645 31 6 0 -0.925918 10.468065 2.162621 32 1 0 4.074904 11.795120 5.907734 33 1 0 0.791979 12.527163 3.452293 34 1 0 0.984167 7.984355 5.301521 35 1 0 -2.195673 8.924089 4.116275 36 1 0 -2.751514 7.048824 8.935522 37 1 0 -1.056128 6.799148 10.478813 38 1 0 0.585204 5.774211 12.005610 39 1 0 3.171189 4.938542 8.671780 40 1 0 1.505906 5.946679 7.135454 41 1 0 1.964074 8.743449 2.368297 42 1 0 0.391082 11.011755 -0.911543 43 1 0 -1.638642 11.581028 0.486664 44 1 0 -0.933300 11.037686 4.900453 45 1 0 -0.173298 10.049972 6.169144 46 1 0 -0.411238 6.478189 3.653649 47 1 0 -2.187174 6.460186 3.608846 48 1 0 -1.280134 7.382873 2.396568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823518 0.000000 3 F 8.713360 5.416095 0.000000 4 O 4.663110 4.225958 4.799022 0.000000 5 N 5.454125 3.844726 5.507751 2.824901 0.000000 6 N 5.981065 5.147123 6.087361 3.062430 1.348047 7 N 7.640993 5.267172 5.406650 4.432502 2.188793 8 N 2.555656 5.212980 7.462985 2.804199 4.379147 9 N 9.344341 12.640124 13.291532 9.064864 10.174424 10 C 7.254997 5.796693 5.984997 4.013142 2.081592 11 C 6.586424 3.962730 5.069325 3.758252 1.345587 12 C 4.073138 2.989374 5.801239 2.416401 1.449184 13 C 4.022444 2.863791 4.882559 1.404818 2.478910 14 C 2.842121 2.977947 5.883182 2.440106 3.839812 15 C 3.722867 3.832673 5.626644 2.925476 5.026485 16 C 1.734703 4.171897 7.186176 2.959715 4.269373 17 C 1.717227 6.248894 9.559035 5.019425 5.935943 18 C 2.539747 6.279885 8.836571 4.123389 5.350301 19 C 8.189420 11.526200 12.386645 8.035526 9.179110 20 C 3.984813 7.573576 9.562206 4.807004 6.061863 21 C 4.697304 8.642213 10.906884 6.124628 7.050955 22 C 6.072238 9.874932 11.722794 7.013720 7.961588 23 C 6.755951 10.156430 11.327526 6.815047 8.004461 24 C 6.293456 9.271914 10.041361 5.664012 7.149824 25 C 4.977462 7.949795 9.085664 4.526359 6.126418 26 C 5.239641 2.369810 3.620100 2.354711 2.964304 27 C 6.417351 3.621560 2.346225 2.649067 3.586787 28 C 7.575195 4.072907 1.343195 4.034811 4.585766 29 C 7.799623 3.615565 2.348954 4.945386 5.057141 30 C 6.865686 2.344451 3.607177 4.793869 4.634333 31 C 5.545951 1.353885 4.062410 3.678136 3.623686 32 H 8.058189 6.870818 6.612359 4.736127 3.122827 33 H 6.738294 3.345214 4.866278 4.243788 2.134601 34 H 4.174962 4.769774 5.748637 0.974052 3.193806 35 H 2.832926 2.247928 6.200977 3.357905 4.124848 36 H 2.453405 7.151742 10.636828 6.083262 6.861664 37 H 4.418426 8.631755 11.410580 6.619109 7.296400 38 H 6.772164 10.728968 12.764235 8.034073 8.809916 39 H 7.120612 9.731436 9.907477 5.854030 7.480786 40 H 4.917791 7.347652 8.089176 3.677699 5.628531 41 H 6.583549 4.512016 2.586519 2.261295 3.714077 42 H 8.832105 4.506323 2.587885 5.988186 6.019444 43 H 7.287412 2.556273 4.508229 5.759966 5.365110 44 H 4.097864 2.295512 6.132934 3.359039 2.079503 45 H 3.530070 3.835355 6.740260 2.708673 2.046900 46 H 4.207497 4.673689 5.548233 2.578859 5.132331 47 H 3.481059 4.402418 6.595632 3.916703 5.940373 48 H 4.618598 3.531001 4.882539 3.303006 5.218968 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470692 6.433664 0.000000 9 N 9.213575 11.324249 7.629220 0.000000 10 C 1.319479 1.359539 5.757508 10.016199 0.000000 11 C 2.201929 1.320056 5.656244 11.365693 2.088284 12 C 2.433889 3.602149 3.346985 10.005361 3.473433 13 C 3.282263 4.361563 2.971118 10.019752 4.255467 14 C 4.613237 5.856038 2.478042 10.050363 5.709915 15 C 5.706743 6.850638 3.165560 10.352520 6.719644 16 C 4.741014 6.423313 1.301393 8.886041 6.000176 17 C 6.087809 8.068896 2.308038 7.753328 7.405087 18 C 5.291395 7.393435 1.381205 6.860458 6.598331 19 C 8.286335 10.449368 6.488662 1.157800 9.171152 20 C 5.678540 7.904949 2.466499 5.386241 6.910515 21 C 6.593797 8.840144 3.731545 4.830830 7.790166 22 C 7.315495 9.569813 4.876909 3.508051 8.409574 23 C 7.228500 9.448541 5.082840 2.596128 8.228992 24 C 6.402871 8.577999 4.250879 3.509154 7.398181 25 C 5.572163 7.763722 2.869474 4.832730 6.694399 26 C 3.974797 4.258985 4.436159 11.377571 4.571696 27 C 4.318632 4.307263 5.220208 11.593871 4.644888 28 C 5.384473 4.840116 6.568734 12.923458 5.462040 29 C 6.077302 5.305178 7.225926 13.985095 6.143838 30 C 5.838436 5.262100 6.684972 13.814209 6.087953 31 C 4.854499 4.757399 5.348724 12.572527 5.350180 32 H 2.099379 2.151779 6.388365 9.748103 1.080648 33 H 3.230186 2.150226 6.131340 12.296003 3.149486 34 H 3.196833 4.953849 1.989096 8.185381 4.315631 35 H 5.108312 6.105182 3.321275 10.944459 6.143881 36 H 6.963895 8.968285 3.350659 7.705476 8.270278 37 H 6.962675 9.159939 4.068345 5.637023 8.184496 38 H 8.148839 10.386786 5.836385 3.486446 9.215173 39 H 6.656491 8.724227 4.893687 3.488569 7.530036 40 H 5.151290 7.234379 2.520579 5.648860 6.243735 41 H 4.115245 4.381579 4.989539 10.819221 4.448711 42 H 7.014205 6.012412 8.301159 14.995917 6.952496 43 H 6.635118 5.943193 7.431670 14.705193 6.862549 44 H 3.262831 3.973286 4.035711 10.906531 4.128596 45 H 2.517042 4.195413 2.730774 9.136758 3.752601 46 H 5.578989 6.864229 2.969684 9.615407 6.578051 47 H 6.621082 7.852120 3.465581 10.532059 7.696644 48 H 6.030030 6.830245 4.170481 11.310935 6.892782 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337451 1.550170 0.000000 14 C 4.755683 2.547985 1.560059 0.000000 15 C 5.826000 3.914212 2.550751 1.534577 0.000000 16 C 5.433961 2.956614 2.519087 1.506594 2.483367 17 C 7.215299 4.762314 4.811558 3.914158 4.678267 18 C 6.676625 4.354648 4.269940 3.670102 4.345213 19 C 10.405458 8.932840 8.939944 8.923903 9.256587 20 C 7.401348 5.332682 5.288848 4.937124 5.476666 21 C 8.389600 6.364597 6.525121 6.143608 6.766533 22 C 9.275354 7.444713 7.595371 7.343220 7.880854 23 C 9.276365 7.635767 7.630913 7.538010 7.919871 24 C 8.393855 6.804067 6.610698 6.600954 6.860527 25 C 7.410508 5.606936 5.353545 5.237969 5.549801 26 C 3.204845 2.506217 1.524008 2.531158 3.007445 27 C 3.585786 3.567373 2.536667 3.624136 3.676919 28 C 4.216071 4.697444 3.806866 4.769539 4.686274 29 C 4.522017 5.053060 4.347782 5.121564 5.140119 30 C 4.220706 4.367318 3.843092 4.414620 4.682507 31 C 3.565555 3.090522 2.553927 3.112109 3.645292 32 H 3.131690 4.459109 5.181262 6.615914 7.564967 33 H 1.081526 2.858230 3.533796 4.812070 5.838696 34 H 4.330549 2.639185 1.931182 2.516929 3.080905 35 H 4.882060 2.764150 2.165461 1.093078 2.160175 36 H 8.138603 5.719244 5.869596 4.950119 5.679287 37 H 8.625072 6.510606 6.806998 6.303877 7.043737 38 H 10.114049 8.304096 8.555272 8.274770 8.862249 39 H 8.648563 7.269319 6.960568 7.081614 7.203346 40 H 6.857370 5.126911 4.641880 4.613480 4.772153 41 H 3.893029 3.818180 2.738816 3.875531 3.820461 42 H 5.345606 6.097973 5.430693 6.173528 6.109563 43 H 4.877135 5.043947 4.688095 5.085036 5.399728 44 H 2.739812 1.091309 2.188557 2.812828 4.236298 45 H 3.312782 1.091497 2.178737 2.764243 4.187534 46 H 5.995616 4.196730 2.768768 2.164384 1.091919 47 H 6.786050 4.711301 3.502286 2.170087 1.092080 48 H 5.787712 4.240021 2.811284 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737538 6.609164 5.702665 0.000000 20 C 3.595658 2.535438 1.474314 4.228442 0.000000 21 C 4.715907 3.024816 2.502026 3.721409 1.400894 22 C 5.973022 4.402656 3.774264 2.455102 2.421011 23 C 6.315639 5.195995 4.264348 1.438329 2.790114 24 C 5.539663 4.938895 3.764967 2.455423 2.420930 25 C 4.155423 3.758404 2.487089 3.722705 1.400266 26 C 3.861098 6.236588 5.760364 10.324582 6.780055 27 C 4.887742 7.254513 6.588928 10.604576 7.422732 28 C 6.137822 8.539380 7.938891 11.952572 8.804185 29 C 6.574855 8.973964 8.562235 12.974727 9.576884 30 C 5.853880 8.177507 7.947016 12.754512 9.093681 31 C 4.505687 6.812052 6.585291 11.493598 7.752662 32 H 6.794393 8.027929 7.129950 8.996353 7.234688 33 H 5.689548 7.596762 7.198249 11.304569 8.074360 34 H 2.498514 4.254647 3.238600 7.131603 3.837379 35 H 2.120639 4.258131 4.328279 9.804370 5.703435 36 H 3.489110 1.079825 2.209507 6.601058 2.936012 37 H 4.817915 2.735731 2.724553 4.588809 2.160536 38 H 6.862122 5.069347 4.649797 2.672808 3.405717 39 H 6.185192 5.879160 4.636420 2.673509 3.405666 40 H 3.775452 4.026355 2.685160 4.598349 2.150296 41 H 4.926457 7.183801 6.342027 9.873596 6.990622 42 H 7.640131 10.040751 9.640469 14.000256 10.650484 43 H 6.487056 8.716798 8.629859 13.627471 9.850506 44 H 3.345128 5.071577 4.942254 9.817325 6.063206 45 H 2.569444 3.921479 3.503306 8.052638 4.427162 46 H 2.756639 4.792193 4.175592 8.556171 5.070457 47 H 2.695587 4.495174 4.396659 9.427705 5.582085 48 H 3.437607 5.711942 5.400003 10.231271 6.522205 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791004 2.428474 1.398923 0.000000 25 C 2.416862 2.791649 2.407601 1.387000 0.000000 26 C 8.039703 9.088894 9.052707 7.960434 6.744947 27 C 8.742990 9.662102 9.429789 8.224133 7.130906 28 C 10.124852 11.048132 10.798518 9.574720 8.501725 29 C 10.856424 11.878743 11.758055 10.592741 9.439698 30 C 10.305047 11.424550 11.465017 10.395847 9.157453 31 C 8.941644 10.082128 10.177889 9.157419 7.889921 32 H 8.031671 8.485565 8.196307 7.411085 6.895999 33 H 9.086051 10.059217 10.122929 9.227761 8.162423 34 H 5.161046 6.046585 5.877828 4.761846 3.580748 35 H 6.797578 8.069323 8.395012 7.546211 6.170059 36 H 2.925180 4.245387 5.260726 5.278622 4.282395 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145665 1.083807 41 H 8.332257 9.136742 8.770686 7.509930 6.517889 42 H 11.935846 12.948638 12.801985 11.617385 10.484458 43 H 11.011482 12.183018 12.309354 11.289485 10.019126 44 H 7.008720 8.169515 8.490000 7.733547 6.498906 45 H 5.361577 6.453525 6.740561 6.028545 4.845769 46 H 6.427432 7.413065 7.282448 6.126873 4.895386 47 H 6.781937 7.935318 8.076689 7.110735 5.798512 48 H 7.826857 8.927782 8.917607 7.806809 6.524829 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540761 5.471670 6.257564 7.030355 7.084584 33 H 3.038489 3.522529 3.890540 3.874911 3.430510 34 H 3.200153 3.616441 5.002471 5.883955 5.639436 35 H 2.741852 4.021307 4.968897 5.020344 4.064574 36 H 7.287552 8.328410 9.606749 10.007811 9.164822 37 H 8.326343 9.168269 10.531929 11.147217 10.472169 38 H 10.062381 10.680536 12.066687 12.865782 12.364968 39 H 8.198367 8.280101 9.582921 10.695520 10.638746 40 H 5.936230 6.206505 7.557938 8.548023 8.358886 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166665 1.083613 44 H 2.743356 3.986073 4.912565 4.963866 4.030672 45 H 3.457080 4.471204 5.688123 6.112649 5.416165 46 H 3.348598 3.696519 4.803839 5.520230 5.293099 47 H 4.008414 4.732343 5.658974 5.992654 5.437892 48 H 2.668312 3.178562 3.940597 4.284060 3.914599 31 32 33 34 35 31 C 0.000000 32 H 6.387110 0.000000 33 H 2.975620 4.164453 0.000000 34 H 4.435080 4.943892 4.908532 0.000000 35 H 2.795157 7.125466 4.727482 3.521263 0.000000 36 H 7.803602 8.848435 8.522578 5.294950 5.201030 37 H 9.090487 8.495998 9.251899 5.689629 6.804104 38 H 11.009096 9.252753 10.899741 7.070271 8.938491 39 H 9.472648 7.447772 9.512668 5.041695 8.089525 40 H 7.147431 6.504714 7.574836 2.790636 5.628686 41 H 3.371744 5.127954 4.106744 3.184374 4.515700 42 H 3.388299 7.790170 4.636836 6.936791 6.027321 43 H 2.134360 7.878987 3.949437 6.557289 4.532514 44 H 2.796471 5.164342 2.700426 3.627722 2.583759 45 H 4.097984 4.600119 3.801252 2.521760 3.093846 46 H 4.290358 7.312737 6.170767 2.632713 3.062786 47 H 4.443582 8.541664 6.760775 3.904567 2.515626 48 H 3.114259 7.776415 5.645523 3.731969 2.484139 36 37 38 39 40 36 H 0.000000 37 H 2.306170 0.000000 38 H 4.709965 2.464869 0.000000 39 H 6.292953 4.959580 4.301173 0.000000 40 H 4.751905 4.297531 4.959421 2.479879 0.000000 41 H 8.260567 8.870309 10.178186 7.461122 5.545956 42 H 11.070023 12.230318 13.939957 11.681309 9.573505 43 H 9.652075 11.092734 13.090101 11.586769 9.265014 44 H 5.958079 7.007024 8.971805 8.262523 6.071516 45 H 4.827725 5.469963 7.274737 6.601174 4.537676 46 H 5.805231 6.863073 8.440601 6.354993 4.010102 47 H 5.388734 6.970696 8.869177 7.527334 5.132202 48 H 6.710772 8.106392 9.919726 8.072627 5.681700 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479967 5.961037 4.502694 0.000000 45 H 4.552120 7.167962 6.064812 1.778414 0.000000 46 H 3.525002 6.483665 6.129868 4.755637 4.375154 47 H 4.897459 6.913617 6.022618 4.918735 4.847410 48 H 3.518075 5.187036 4.626097 4.443803 4.750877 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361363 0.0722607 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9201641130 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000030 0.000001 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. B after Tr= -0.000027 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1649. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 3580 3414. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1529. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 2787 2668. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000027 -0.000003400 -0.000001564 2 9 -0.000001000 -0.000001466 -0.000000323 3 9 0.000001317 0.000003444 0.000001155 4 8 0.000000541 0.000000948 0.000000291 5 7 -0.000002233 0.000000889 0.000001108 6 7 -0.000002310 0.000001494 0.000001418 7 7 -0.000003417 0.000002517 0.000002203 8 7 0.000000696 -0.000000979 -0.000000632 9 7 0.000001225 0.000001198 0.000000170 10 6 -0.000003005 0.000002531 0.000002007 11 6 -0.000002684 0.000001424 0.000001467 12 6 -0.000001510 -0.000000272 0.000000380 13 6 -0.000000102 -0.000000049 0.000000076 14 6 0.000000656 -0.000001207 -0.000000774 15 6 0.000002131 -0.000000896 -0.000001051 16 6 0.000000399 -0.000001825 -0.000000905 17 6 0.000000019 -0.000003073 -0.000001389 18 6 0.000000497 -0.000001742 -0.000001082 19 6 0.000000904 0.000000840 -0.000000180 20 6 0.000000575 -0.000001135 -0.000000656 21 6 0.000000040 -0.000001745 -0.000000778 22 6 0.000000421 -0.000001235 -0.000000642 23 6 0.000001013 0.000000019 -0.000000214 24 6 0.000001381 0.000000698 0.000000057 25 6 0.000001349 0.000000053 -0.000000357 26 6 0.000000003 0.000000608 0.000000243 27 6 0.000000777 0.000001725 0.000000542 28 6 0.000000813 0.000002233 0.000000669 29 6 0.000000201 0.000001511 0.000000619 30 6 -0.000000300 0.000000195 0.000000276 31 6 -0.000000508 -0.000000112 -0.000000054 32 1 -0.000003190 0.000003312 0.000002493 33 1 -0.000002856 0.000000999 0.000001343 34 1 0.000000591 0.000000658 0.000000132 35 1 0.000000210 -0.000001901 -0.000000941 36 1 -0.000000075 -0.000003867 -0.000001675 37 1 -0.000000506 -0.000002697 -0.000001081 38 1 -0.000000188 -0.000001637 -0.000000692 39 1 0.000001926 0.000001698 0.000000143 40 1 0.000001644 0.000000602 -0.000000276 41 1 0.000001097 0.000002369 0.000000764 42 1 0.000000364 0.000001878 0.000000748 43 1 -0.000000732 -0.000000395 0.000000080 44 1 -0.000002120 -0.000000992 0.000000162 45 1 -0.000001710 -0.000000664 0.000000287 46 1 0.000002642 -0.000000167 -0.000000913 47 1 0.000002668 -0.000001786 -0.000001626 48 1 0.000002319 -0.000000599 -0.000001028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003867 RMS 0.000001444 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 0.000000036 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= -1.77D-11 DEPred=-3.26D-11 R= 5.45D-01 Trust test= 5.45D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04585 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-1.96722557D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21330457D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001339 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 0.00000 0.00000 3.27811 R2 3.24509 0.00000 0.00000 0.00000 0.00000 3.24509 R3 2.55847 -0.00000 0.00000 0.00000 0.00000 2.55847 R4 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 0.00000 0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 0.00000 0.00000 0.00000 0.00000 1.84069 R7 2.54744 -0.00000 0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 0.00000 0.00000 0.00000 0.00000 2.54279 R9 2.73856 -0.00000 0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 -0.00000 0.00000 0.00000 0.00000 2.49345 R11 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 0.00000 0.00000 0.00000 0.00000 2.45928 R14 2.61010 -0.00000 0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 0.00000 0.00000 -0.00000 -0.00000 2.18792 R16 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R17 2.04379 0.00000 0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 0.00000 0.00000 0.00000 0.00000 2.92940 R19 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.94808 0.00000 0.00000 -0.00000 -0.00000 2.94808 R22 2.87996 0.00000 0.00000 0.00000 0.00000 2.87996 R23 2.89993 -0.00000 0.00000 0.00000 0.00000 2.89993 R24 2.84705 0.00000 0.00000 0.00000 0.00000 2.84705 R25 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 R26 2.06343 0.00000 0.00000 0.00000 0.00000 2.06343 R27 2.06373 -0.00000 0.00000 0.00000 0.00000 2.06373 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58320 0.00000 0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R31 2.78605 0.00000 0.00000 0.00000 0.00000 2.78605 R32 2.71805 -0.00000 0.00000 -0.00000 -0.00000 2.71805 R33 2.64731 0.00000 0.00000 -0.00000 -0.00000 2.64731 R34 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R35 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R37 2.64540 -0.00000 0.00000 -0.00000 -0.00000 2.64540 R38 2.04852 -0.00000 0.00000 0.00000 0.00000 2.04852 R39 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R40 2.62105 -0.00000 0.00000 -0.00000 -0.00000 2.62105 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63477 0.00000 0.00000 0.00000 0.00000 2.63477 R44 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R45 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R46 2.04525 0.00000 0.00000 0.00000 0.00000 2.04525 R47 2.61831 0.00000 0.00000 0.00000 0.00000 2.61831 R48 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61670 -0.00000 0.00000 -0.00000 -0.00000 2.61669 R51 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 A1 1.56221 -0.00000 0.00000 -0.00000 -0.00000 1.56220 A2 1.87019 0.00000 0.00000 -0.00000 -0.00000 1.87019 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11010 0.00000 0.00000 0.00000 0.00000 2.11010 A5 2.25696 -0.00000 0.00000 -0.00000 -0.00000 2.25696 A6 1.79034 -0.00000 0.00000 -0.00000 -0.00000 1.79034 A7 1.78701 0.00000 0.00000 -0.00000 -0.00000 1.78701 A8 1.95474 -0.00000 0.00000 -0.00000 -0.00000 1.95474 A9 2.00678 0.00000 0.00000 0.00000 0.00000 2.00678 A10 2.12408 -0.00000 0.00000 -0.00000 -0.00000 2.12408 A11 2.15231 -0.00000 0.00000 -0.00000 -0.00000 2.15231 A12 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A13 2.14307 -0.00000 0.00000 -0.00000 -0.00000 2.14307 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94488 0.00000 0.00000 0.00000 0.00000 1.94488 A16 1.90357 -0.00000 0.00000 -0.00000 -0.00000 1.90357 A17 1.85871 0.00000 0.00000 0.00000 0.00000 1.85871 A18 1.93203 0.00000 0.00000 -0.00000 -0.00000 1.93203 A19 1.91832 -0.00000 0.00000 0.00000 0.00000 1.91832 A20 1.90455 0.00000 0.00000 0.00000 0.00000 1.90455 A21 1.91323 -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 0.000075 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-8.627997D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963075 7.943589 6.660917 2 9 0 -2.017615 10.800401 2.891151 3 9 0 2.343908 9.541018 -0.062687 4 8 0 1.107461 8.410650 4.434432 5 7 0 1.136172 11.165356 5.059631 6 7 0 2.178883 10.894551 5.869968 7 7 0 2.712434 12.542363 4.419270 8 7 0 -0.481844 7.355707 6.489846 9 7 0 3.710812 4.230093 12.044770 10 6 0 3.096960 11.744483 5.450713 11 6 0 1.473359 12.143680 4.199518 12 6 0 -0.086378 10.390964 5.135934 13 6 0 -0.045355 9.171860 4.179309 14 6 0 -1.329333 8.305122 4.363565 15 6 0 -1.300567 7.076334 3.444772 16 6 0 -1.461625 7.858336 5.796292 17 6 0 -2.194865 7.254211 8.033316 18 6 0 -0.875569 7.013287 7.768695 19 6 0 2.937373 4.703035 11.324618 20 6 0 0.107866 6.426484 8.697198 21 6 0 -0.142417 6.376764 10.074657 22 6 0 0.779870 5.809657 10.939793 23 6 0 1.975709 5.289877 10.430410 24 6 0 2.242099 5.342180 9.058082 25 6 0 1.310307 5.908363 8.200779 26 6 0 0.057526 9.665802 2.741242 27 6 0 1.171722 9.358320 1.961510 28 6 0 1.260257 9.850197 0.668260 29 6 0 0.278752 10.647988 0.102643 30 6 0 -0.837663 10.960997 0.871652 31 6 0 -0.925914 10.468068 2.162626 32 1 0 4.074916 11.795122 5.907702 33 1 0 0.791959 12.527175 3.452308 34 1 0 0.984170 7.984349 5.301521 35 1 0 -2.195671 8.924095 4.116280 36 1 0 -2.751523 7.048784 8.935509 37 1 0 -1.056123 6.799168 10.478813 38 1 0 0.585211 5.774238 12.005615 39 1 0 3.171182 4.938529 8.671784 40 1 0 1.505898 5.946657 7.135454 41 1 0 1.964075 8.743446 2.368298 42 1 0 0.391087 11.011764 -0.911536 43 1 0 -1.638636 11.581038 0.486673 44 1 0 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6.248899 9.559038 5.019429 5.935963 18 C 2.539747 6.279884 8.836572 4.123390 5.350309 19 C 8.189419 11.526194 12.386645 8.035524 9.179106 20 C 3.984813 7.573573 9.562206 4.807003 6.061866 21 C 4.697304 8.642204 10.906880 6.124624 7.050949 22 C 6.072239 9.874922 11.722791 7.013715 7.961581 23 C 6.755950 10.156424 11.327526 6.815045 8.004458 24 C 6.293454 9.271914 10.041366 5.664014 7.149830 25 C 4.977461 7.949796 9.085669 4.526362 6.126427 26 C 5.239647 2.369810 3.620101 2.354710 2.964298 27 C 6.417355 3.621561 2.346225 2.649066 3.586780 28 C 7.575198 4.072908 1.343195 4.034810 4.585757 29 C 7.799627 3.615565 2.348954 4.945386 5.057131 30 C 6.865691 2.344451 3.607177 4.793869 4.634323 31 C 5.545957 1.353885 4.062410 3.678136 3.623678 32 H 8.058223 6.870806 6.612330 4.736134 3.122827 33 H 6.738302 3.345198 4.866299 4.243806 2.134601 34 H 4.174969 4.769774 5.748637 0.974052 3.193809 35 H 2.832928 2.247926 6.200978 3.357905 4.124844 36 H 2.453405 7.151749 10.636831 6.083267 6.861689 37 H 4.418427 8.631741 11.410572 6.619102 7.296389 38 H 6.772165 10.728955 12.764230 8.034067 8.809904 39 H 7.120610 9.731438 9.907486 5.854035 7.480795 40 H 4.917789 7.347658 8.089185 3.677708 5.628548 41 H 6.583552 4.512016 2.586519 2.261294 3.714073 42 H 8.832109 4.506323 2.587884 5.988185 6.019433 43 H 7.287418 2.556273 4.508229 5.759965 5.365099 44 H 4.097876 2.295515 6.132937 3.359040 2.079502 45 H 3.530098 3.835360 6.740256 2.708672 2.046901 46 H 4.207488 4.673682 5.548229 2.578859 5.132333 47 H 3.481040 4.402414 6.595635 3.916703 5.940374 48 H 4.618587 3.530992 4.882544 3.303011 5.218967 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470698 6.433670 0.000000 9 N 9.213575 11.324258 7.629220 0.000000 10 C 1.319479 1.359539 5.757516 10.016209 0.000000 11 C 2.201929 1.320056 5.656245 11.365695 2.088283 12 C 2.433889 3.602149 3.346977 10.005347 3.473434 13 C 3.282260 4.361568 2.971114 10.019747 4.255467 14 C 4.613239 5.856040 2.478043 10.050364 5.709918 15 C 5.706745 6.850642 3.165569 10.352533 6.719647 16 C 4.741027 6.423323 1.301393 8.886040 6.000189 17 C 6.087842 8.068919 2.308038 7.753326 7.405119 18 C 5.291413 7.393450 1.381205 6.860457 6.598352 19 C 8.286337 10.449378 6.488662 1.157800 9.171162 20 C 5.678553 7.904962 2.466499 5.386240 6.910533 21 C 6.593803 8.840146 3.731542 4.830830 7.790175 22 C 7.315498 9.569815 4.876907 3.508050 8.409582 23 C 7.228505 9.448551 5.082841 2.596128 8.229005 24 C 6.402881 8.578020 4.250881 3.509154 7.398201 25 C 5.572179 7.763745 2.869477 4.832730 6.694422 26 C 3.974784 4.258981 4.436157 11.377568 4.571685 27 C 4.318614 4.307262 5.220207 11.593869 4.644874 28 C 5.384451 4.840108 6.568733 12.923457 5.462019 29 C 6.077281 5.305162 7.225925 13.985092 6.143815 30 C 5.838419 5.262082 6.684970 13.814204 6.087932 31 C 4.854487 4.757386 5.348721 12.572522 5.350165 32 H 2.099379 2.151779 6.388377 9.748119 1.080648 33 H 3.230186 2.150226 6.131337 12.296002 3.149486 34 H 3.196834 4.953863 1.989096 8.185378 4.315640 35 H 5.108312 6.105175 3.321274 10.944457 6.143879 36 H 6.963934 8.968314 3.350659 7.705472 8.270317 37 H 6.962677 9.159933 4.068340 5.637023 8.184499 38 H 8.148838 10.386781 5.836383 3.486445 9.215175 39 H 6.656503 8.724255 4.893690 3.488568 7.530061 40 H 5.151312 7.234412 2.520585 5.648860 6.243766 41 H 4.115226 4.381586 4.989538 10.819221 4.448700 42 H 7.014183 6.012394 8.301157 14.995915 6.952470 43 H 6.635102 5.943171 7.431667 14.705188 6.862527 44 H 3.262833 3.973282 4.035698 10.906514 4.128596 45 H 2.517047 4.195413 2.730766 9.136740 3.752604 46 H 5.578992 6.864239 2.969697 9.615427 6.578058 47 H 6.621085 7.852124 3.465590 10.532074 7.696648 48 H 6.030028 6.830247 4.170489 11.310951 6.892782 11 12 13 14 15 11 C 0.000000 12 C 2.526196 0.000000 13 C 3.337456 1.550170 0.000000 14 C 4.755683 2.547985 1.560059 0.000000 15 C 5.826002 3.914212 2.550751 1.534577 0.000000 16 C 5.433967 2.956617 2.519088 1.506595 2.483367 17 C 7.215315 4.762326 4.811563 3.914158 4.678263 18 C 6.676632 4.354647 4.269940 3.670102 4.345216 19 C 10.405459 8.932828 8.939939 8.923904 9.256600 20 C 7.401353 5.332676 5.288846 4.937125 5.476675 21 C 8.389594 6.364583 6.525113 6.143606 6.766541 22 C 9.275347 7.444698 7.595364 7.343218 7.880864 23 C 9.276367 7.635756 7.630908 7.538011 7.919883 24 C 8.393867 6.804062 6.610698 6.600957 6.860540 25 C 7.410523 5.606934 5.353546 5.237973 5.549812 26 C 3.204845 2.506216 1.524008 2.531158 3.007444 27 C 3.585790 3.567371 2.536667 3.624137 3.676920 28 C 4.216071 4.697442 3.806866 4.769540 4.686274 29 C 4.522010 5.053059 4.347782 5.121564 5.140116 30 C 4.220694 4.367318 3.843092 4.414620 4.682503 31 C 3.565545 3.090522 2.553928 3.112108 3.645288 32 H 3.131690 4.459109 5.181262 6.615918 7.564972 33 H 1.081526 2.858229 3.533803 4.812068 5.838698 34 H 4.330560 2.639183 1.931182 2.516933 3.080914 35 H 4.882052 2.764148 2.165460 1.093078 2.160175 36 H 8.138624 5.719260 5.869603 4.950120 5.679280 37 H 8.625058 6.510588 6.806987 6.303872 7.043742 38 H 10.114037 8.304077 8.555263 8.274768 8.862259 39 H 8.648582 7.269318 6.960571 7.081620 7.203360 40 H 6.857395 5.126917 4.641887 4.613487 4.772164 41 H 3.893039 3.818178 2.738815 3.875532 3.820464 42 H 5.345598 6.097972 5.430693 6.173528 6.109560 43 H 4.877119 5.043948 4.688095 5.085035 5.399722 44 H 2.739808 1.091309 2.188556 2.812823 4.236293 45 H 3.312781 1.091497 2.178737 2.764247 4.187538 46 H 5.995623 4.196730 2.768766 2.164384 1.091919 47 H 6.786052 4.711301 3.502286 2.170087 1.092080 48 H 5.787713 4.240021 2.811286 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430408 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737538 6.609163 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715905 3.024818 2.502025 3.721408 1.400894 22 C 5.973021 4.402657 3.774264 2.455101 2.421011 23 C 6.315639 5.195994 4.264347 1.438328 2.790114 24 C 5.539664 4.938892 3.764966 2.455422 2.420930 25 C 4.155425 3.758401 2.487088 3.722705 1.400266 26 C 3.861099 6.236592 5.760363 10.324578 6.780054 27 C 4.887743 7.254516 6.588929 10.604574 7.422732 28 C 6.137823 8.539383 7.938891 11.952571 8.804184 29 C 6.574855 8.973967 8.562235 12.974724 9.576883 30 C 5.853881 8.177511 7.947015 12.754508 9.093679 31 C 4.505688 6.812056 6.585291 11.493593 7.752660 32 H 6.794408 8.027967 7.129975 8.996371 7.234711 33 H 5.689549 7.596769 7.198251 11.304567 8.074360 34 H 2.498518 4.254652 3.238602 7.131600 3.837379 35 H 2.120639 4.258132 4.328278 9.804368 5.703434 36 H 3.489111 1.079825 2.209507 6.601055 2.936011 37 H 4.817911 2.735736 2.724552 4.588809 2.160536 38 H 6.862120 5.069349 4.649797 2.672808 3.405717 39 H 6.185194 5.879157 4.636420 2.673509 3.405666 40 H 3.775455 4.026350 2.685159 4.598348 2.150296 41 H 4.926458 7.183803 6.342028 9.873596 6.990622 42 H 7.640132 10.040753 9.640469 14.000253 10.650483 43 H 6.487056 8.716802 8.629859 13.627466 9.850503 44 H 3.345125 5.071582 4.942247 9.817308 6.063194 45 H 2.569452 3.921498 3.503308 8.052620 4.427154 46 H 2.756641 4.792191 4.175600 8.556190 5.070470 47 H 2.695585 4.495164 4.396661 9.427719 5.582093 48 H 3.437607 5.711938 5.400007 10.231285 6.522213 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428474 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039696 9.088887 9.052704 7.960435 6.744950 27 C 8.742985 9.662097 9.429788 8.224136 7.130910 28 C 10.124847 11.048128 10.798517 9.574724 8.501729 29 C 10.856417 11.878737 11.758053 10.592744 9.439702 30 C 10.305040 11.424543 11.465013 10.395849 9.157455 31 C 8.941636 10.082120 10.177884 9.157420 7.889923 32 H 8.031688 8.485580 8.196327 7.411112 6.896028 33 H 9.086040 10.059206 10.122927 9.227771 8.162435 34 H 5.161042 6.046581 5.877826 4.761848 3.580751 35 H 6.797573 8.069318 8.395010 7.546213 6.170061 36 H 2.925184 4.245389 5.260723 5.278616 4.282389 37 H 1.084724 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408798 3.875633 39 H 3.875114 3.408974 2.155311 1.084138 2.150646 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332254 9.136738 8.770686 7.509934 6.517894 42 H 11.935840 12.948632 12.801983 11.617388 10.484462 43 H 11.011474 12.183009 12.309350 11.289486 10.019128 44 H 7.008700 8.169494 8.489984 7.733538 6.498900 45 H 5.361561 6.453507 6.740545 6.028535 4.845764 46 H 6.427446 7.413081 7.282466 6.126891 4.895402 47 H 6.781946 7.935329 8.076702 7.110746 5.798521 48 H 7.826864 8.927792 8.917620 7.806824 6.524842 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540748 5.471651 6.257538 7.030327 7.084560 33 H 3.038497 3.522547 3.890557 3.874917 3.430505 34 H 3.200153 3.616441 5.002471 5.883955 5.639437 35 H 2.741853 4.021309 4.968898 5.020345 4.064574 36 H 7.287557 8.328414 9.606753 10.007815 9.164827 37 H 8.326332 9.168260 10.531920 11.147207 10.472158 38 H 10.062372 10.680528 12.066679 12.865773 12.364957 39 H 8.198372 8.280107 9.582929 10.695526 10.638751 40 H 5.936238 6.206514 7.557947 8.548031 8.358893 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874755 3.381178 2.166664 1.083613 44 H 2.743358 3.986075 4.912569 4.963870 4.030676 45 H 3.457080 4.471201 5.688121 6.112648 5.416166 46 H 3.348593 3.696516 4.803835 5.520224 5.293092 47 H 4.008414 4.732345 5.658975 5.992654 5.437890 48 H 2.668312 3.178567 3.940600 4.284058 3.914594 31 32 33 34 35 31 C 0.000000 32 H 6.387093 0.000000 33 H 2.975615 4.164453 0.000000 34 H 4.435081 4.943901 4.908544 0.000000 35 H 2.795156 7.125465 4.727470 3.521265 0.000000 36 H 7.803608 8.848481 8.522589 5.294956 5.201032 37 H 9.090476 8.496009 9.251878 5.689622 6.804095 38 H 11.009086 9.252764 10.899723 7.070265 8.938485 39 H 9.472652 7.447802 9.512686 5.041698 8.089529 40 H 7.147439 6.504750 7.574859 2.790645 5.628691 41 H 3.371744 5.127938 4.106767 3.184374 4.515702 42 H 3.388299 7.790138 4.636842 6.936791 6.027322 43 H 2.134360 7.878963 3.949424 6.557289 4.532513 44 H 2.796474 5.164342 2.700418 3.627718 2.583752 45 H 4.097986 4.600122 3.801249 2.521754 3.093850 46 H 4.290352 7.312745 6.170774 2.632722 3.062786 47 H 4.443580 8.541670 6.760774 3.904574 2.515628 48 H 3.114254 7.776415 5.645525 3.731979 2.484138 36 37 38 39 40 36 H 0.000000 37 H 2.306183 0.000000 38 H 4.709970 2.464869 0.000000 39 H 6.292946 4.959580 4.301173 0.000000 40 H 4.751896 4.297531 4.959421 2.479880 0.000000 41 H 8.260569 8.870302 10.178180 7.461129 5.545965 42 H 11.070027 12.230308 13.939948 11.681316 9.573513 43 H 9.652081 11.092721 13.090089 11.586773 9.265021 44 H 5.958089 7.006999 8.971780 8.262519 6.071519 45 H 4.827748 5.469944 7.274716 6.601167 4.537678 46 H 5.805226 6.863084 8.440618 6.355011 4.010116 47 H 5.388720 6.970704 8.869189 7.527346 5.132209 48 H 6.710765 8.106396 9.919736 8.072644 5.681713 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479968 5.961041 4.502698 0.000000 45 H 4.552116 7.167962 6.064815 1.778415 0.000000 46 H 3.525001 6.483658 6.129860 4.755633 4.375157 47 H 4.897463 6.913617 6.022615 4.918730 4.847415 48 H 3.518083 5.187035 4.626089 4.443799 4.750881 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361361 0.0722607 0.0650451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9199151952 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000030 -0.000004 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2906. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2231 1236. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2906. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2419 619. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 -0.000000031 -0.000003438 -0.000001499 2 9 -0.000001036 -0.000001398 -0.000000293 3 9 0.000001376 0.000003440 0.000001114 4 8 0.000000526 0.000000954 0.000000401 5 7 -0.000002316 0.000000733 0.000001017 6 7 -0.000002369 0.000001751 0.000001540 7 7 -0.000003036 0.000002265 0.000001906 8 7 0.000000658 -0.000001304 -0.000000612 9 7 0.000001268 0.000001197 0.000000161 10 6 -0.000002965 0.000002649 0.000002260 11 6 -0.000002941 0.000001512 0.000001658 12 6 -0.000001562 -0.000000377 0.000000284 13 6 -0.000000084 0.000000125 0.000000030 14 6 0.000000660 -0.000001259 -0.000000842 15 6 0.000002185 -0.000000911 -0.000001100 16 6 0.000000555 -0.000001580 -0.000000899 17 6 0.000000241 -0.000002910 -0.000001327 18 6 0.000000398 -0.000001824 -0.000001021 19 6 0.000001167 0.000000617 0.000000128 20 6 0.000000554 -0.000001140 -0.000000703 21 6 0.000000050 -0.000001758 -0.000000911 22 6 0.000000026 -0.000001110 -0.000000528 23 6 0.000000912 0.000000090 -0.000000260 24 6 0.000001491 0.000000742 -0.000000313 25 6 0.000001172 0.000000192 -0.000000365 26 6 0.000000106 0.000000440 0.000000180 27 6 0.000000677 0.000001820 0.000000577 28 6 0.000000697 0.000002247 0.000000835 29 6 0.000000300 0.000001466 0.000000578 30 6 -0.000000332 0.000000253 0.000000122 31 6 -0.000000429 -0.000000290 0.000000113 32 1 -0.000003206 0.000003321 0.000002488 33 1 -0.000002843 0.000000999 0.000001300 34 1 0.000000509 0.000000677 0.000000064 35 1 0.000000183 -0.000001944 -0.000000941 36 1 -0.000000061 -0.000003776 -0.000001729 37 1 -0.000000464 -0.000002759 -0.000001068 38 1 -0.000000185 -0.000001678 -0.000000669 39 1 0.000002014 0.000001681 0.000000141 40 1 0.000001697 0.000000607 -0.000000216 41 1 0.000001056 0.000002418 0.000000725 42 1 0.000000339 0.000001883 0.000000739 43 1 -0.000000774 -0.000000384 0.000000049 44 1 -0.000002093 -0.000000987 0.000000181 45 1 -0.000001709 -0.000000694 0.000000203 46 1 0.000002638 -0.000000175 -0.000000889 47 1 0.000002662 -0.000001781 -0.000001631 48 1 0.000002318 -0.000000601 -0.000000976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003776 RMS 0.000001445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000072 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= 7.73D-12 DEPred=-8.63D-12 R=-8.96D-01 Trust test=-8.96D-01 RLast= 7.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04585 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-1.25349671D-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= 2.21330452D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003613 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 0.00000 0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 0.00000 0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 -0.00000 0.00000 0.00000 0.00000 2.65472 R6 1.84069 -0.00000 0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 0.00000 0.00000 0.00000 0.00000 2.54744 R8 2.54279 0.00000 0.00000 0.00000 0.00000 2.54279 R9 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 -0.00000 0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R12 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 0.00000 0.00000 0.00000 0.00000 2.45928 R14 2.61010 -0.00000 0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 R17 2.04379 0.00000 0.00000 0.00000 0.00000 2.04379 R18 2.92940 -0.00000 0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 R20 2.06263 -0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.94808 -0.00000 0.00000 0.00000 0.00000 2.94808 R22 2.87996 -0.00000 0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 -0.00000 0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 0.00000 0.00000 -0.00000 -0.00000 2.84705 R25 2.06562 0.00000 0.00000 -0.00000 -0.00000 2.06562 R26 2.06343 0.00000 0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R28 2.06416 -0.00000 0.00000 -0.00000 -0.00000 2.06416 R29 2.58320 -0.00000 0.00000 0.00000 0.00000 2.58320 R30 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 -0.00000 0.00000 -0.00000 -0.00000 2.78605 R32 2.71805 0.00000 0.00000 0.00000 0.00000 2.71805 R33 2.64731 -0.00000 0.00000 0.00000 0.00000 2.64731 R34 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R35 2.61895 0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R37 2.64540 0.00000 0.00000 0.00000 0.00000 2.64540 R38 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R39 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R40 2.62105 0.00000 0.00000 0.00000 0.00000 2.62105 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63477 -0.00000 0.00000 -0.00000 -0.00000 2.63477 R44 2.63587 -0.00000 0.00000 0.00000 0.00000 2.63587 R45 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R46 2.04525 -0.00000 0.00000 -0.00000 -0.00000 2.04525 R47 2.61831 -0.00000 0.00000 -0.00000 -0.00000 2.61831 R48 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61669 0.00000 0.00000 0.00000 0.00000 2.61670 R51 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 A1 1.56220 -0.00000 0.00000 0.00000 0.00000 1.56221 A2 1.87019 -0.00000 0.00000 0.00000 0.00000 1.87019 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11010 -0.00000 0.00000 -0.00000 -0.00000 2.11009 A5 2.25696 0.00000 0.00000 0.00000 0.00000 2.25696 A6 1.79034 0.00000 0.00000 0.00000 0.00000 1.79034 A7 1.78701 0.00000 0.00000 0.00000 0.00000 1.78701 A8 1.95474 0.00000 0.00000 0.00000 0.00000 1.95474 A9 2.00678 -0.00000 0.00000 -0.00000 -0.00000 2.00678 A10 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A11 2.15231 0.00000 0.00000 0.00000 0.00000 2.15231 A12 1.92665 -0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.14307 0.00000 0.00000 0.00000 0.00000 2.14307 A14 2.21343 -0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94488 0.00000 0.00000 -0.00000 -0.00000 1.94488 A16 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A17 1.85871 -0.00000 0.00000 -0.00000 -0.00000 1.85871 A18 1.93203 -0.00000 0.00000 0.00000 0.00000 1.93203 A19 1.91832 0.00000 0.00000 -0.00000 -0.00000 1.91832 A20 1.90455 0.00000 0.00000 -0.00000 -0.00000 1.90455 A21 1.91323 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.02546 D103 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D104 3.13583 -0.00000 0.00000 -0.00000 -0.00000 3.13583 D105 -0.02050 0.00000 0.00000 -0.00000 -0.00000 -0.02050 D106 3.10838 0.00000 0.00000 -0.00000 -0.00000 3.10838 D107 -3.13041 0.00000 0.00000 0.00000 0.00000 -3.13041 D108 -0.00154 0.00000 0.00000 -0.00000 -0.00000 -0.00154 D109 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14065 D110 0.00121 -0.00000 0.00000 -0.00000 -0.00000 0.00121 D111 0.00507 -0.00000 0.00000 -0.00000 -0.00000 0.00507 D112 -3.13437 -0.00000 0.00000 0.00000 0.00000 -3.13437 D113 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D114 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D115 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D116 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 D119 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D120 -0.00021 0.00000 0.00000 -0.00000 -0.00000 -0.00021 D121 3.13044 -0.00000 0.00000 -0.00000 -0.00000 3.13044 D122 0.00140 -0.00000 0.00000 0.00000 0.00000 0.00140 D123 -0.01003 -0.00000 0.00000 -0.00000 -0.00000 -0.01003 D124 -3.13907 -0.00000 0.00000 0.00000 0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-5.106685D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963056 7.943661 6.660944 2 9 0 -2.017631 10.800382 2.891125 3 9 0 2.343916 9.541011 -0.062682 4 8 0 1.107459 8.410678 4.434446 5 7 0 1.136152 11.165371 5.059638 6 7 0 2.178834 10.894582 5.870020 7 7 0 2.712451 12.542341 4.419287 8 7 0 -0.481845 7.355704 6.489843 9 7 0 3.710814 4.230037 12.044732 10 6 0 3.096933 11.744492 5.450770 11 6 0 1.473377 12.143666 4.199508 12 6 0 -0.086403 10.390986 5.135920 13 6 0 -0.045363 9.171874 4.179307 14 6 0 -1.329332 8.305122 4.363566 15 6 0 -1.300546 7.076324 3.444789 16 6 0 -1.461622 7.858353 5.796299 17 6 0 -2.194844 7.254284 8.033342 18 6 0 -0.875561 7.013313 7.768703 19 6 0 2.937374 4.702991 11.324590 20 6 0 0.107872 6.426491 8.697197 21 6 0 -0.142413 6.376745 10.074654 22 6 0 0.779871 5.809621 10.939782 23 6 0 1.975712 5.289850 10.430392 24 6 0 2.242104 5.342178 9.058064 25 6 0 1.310313 5.908377 8.200770 26 6 0 0.057521 9.665800 2.741235 27 6 0 1.171723 9.358321 1.961511 28 6 0 1.260259 9.850187 0.668257 29 6 0 0.278748 10.647963 0.102627 30 6 0 -0.837673 10.960969 0.871629 31 6 0 -0.925924 10.468052 2.162607 32 1 0 4.074874 11.795135 5.907789 33 1 0 0.792007 12.527146 3.452262 34 1 0 0.984161 7.984371 5.301531 35 1 0 -2.195677 8.924083 4.116270 36 1 0 -2.751495 7.048891 8.935548 37 1 0 -1.056120 6.799138 10.478818 38 1 0 0.585210 5.774181 12.005603 39 1 0 3.171187 4.938534 8.671761 40 1 0 1.505906 5.946691 7.135447 41 1 0 1.964080 8.743459 2.368309 42 1 0 0.391085 11.011731 -0.911554 43 1 0 -1.638649 11.580999 0.486641 44 1 0 -0.933313 11.037701 4.900426 45 1 0 -0.173332 10.049996 6.169136 46 1 0 -0.411223 6.478192 3.653667 47 1 0 -2.187158 6.460176 3.608859 48 1 0 -1.280121 7.382861 2.396577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823507 0.000000 3 F 8.713360 5.416095 0.000000 4 O 4.663100 4.225957 4.799025 0.000000 5 N 5.454091 3.844739 5.507758 2.824894 0.000000 6 N 5.981014 5.147136 6.087393 3.062433 1.348047 7 N 7.640960 5.267199 5.406648 4.432479 2.188793 8 N 2.555656 5.212986 7.462981 2.804196 4.379152 9 N 9.344342 12.640137 13.291514 9.064859 10.174443 10 C 7.254951 5.796714 5.985024 4.013133 2.081592 11 C 6.586400 3.962754 5.069311 3.758231 1.345587 12 C 4.073111 2.989373 5.801238 2.416401 1.449184 13 C 4.022433 2.863790 4.882560 1.404818 2.478910 14 C 2.842122 2.977946 5.883183 2.440106 3.839812 15 C 3.722885 3.832671 5.626646 2.925476 5.026484 16 C 1.734703 4.171896 7.186175 2.959710 4.269364 17 C 1.717227 6.248889 9.559031 5.019413 5.935913 18 C 2.539747 6.279888 8.836565 4.123381 5.350291 19 C 8.189421 11.526213 12.386630 8.035522 9.179128 20 C 3.984813 7.573584 9.562197 4.806997 6.061864 21 C 4.697305 8.642228 10.906879 6.124624 7.050962 22 C 6.072239 9.874948 11.722786 7.013716 7.961601 23 C 6.755951 10.156441 11.327513 6.815042 8.004474 24 C 6.293456 9.271919 10.041344 5.664005 7.149834 25 C 4.977462 7.949796 9.085649 4.526352 6.126421 26 C 5.239634 2.369810 3.620100 2.354711 2.964313 27 C 6.417347 3.621560 2.346225 2.649069 3.586793 28 C 7.575192 4.072907 1.343195 4.034813 4.585775 29 C 7.799620 3.615565 2.348954 4.945388 5.057154 30 C 6.865681 2.344451 3.607177 4.793870 4.634348 31 C 5.545943 1.353885 4.062410 3.678136 3.623700 32 H 8.058136 6.870838 6.612399 4.736121 3.122827 33 H 6.738284 3.345244 4.866236 4.243761 2.134601 34 H 4.174947 4.769772 5.748638 0.974051 3.193803 35 H 2.832925 2.247928 6.200979 3.357905 4.124852 36 H 2.453404 7.151734 10.636824 6.083248 6.861625 37 H 4.418427 8.631775 11.410580 6.619106 7.296407 38 H 6.772164 10.728988 12.764230 8.034070 8.809932 39 H 7.120612 9.731436 9.907455 5.854024 7.480796 40 H 4.917791 7.347646 8.089157 3.677689 5.628528 41 H 6.583545 4.512016 2.586519 2.261297 3.714078 42 H 8.832103 4.506323 2.587884 5.988187 6.019457 43 H 7.287407 2.556273 4.508229 5.759966 5.365126 44 H 4.097849 2.295508 6.132924 3.359039 2.079504 45 H 3.530026 3.835346 6.740263 2.708678 2.046899 46 H 4.207514 4.673687 5.548234 2.578859 5.132327 47 H 3.481088 4.402416 6.595634 3.916702 5.940372 48 H 4.618614 3.530998 4.882542 3.303007 5.218971 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470688 6.433657 0.000000 9 N 9.213588 11.324246 7.629219 0.000000 10 C 1.319479 1.359539 5.757499 10.016198 0.000000 11 C 2.201929 1.320056 5.656246 11.365703 2.088284 12 C 2.433888 3.602150 3.347002 10.005391 3.473433 13 C 3.282268 4.361557 2.971122 10.019757 4.255468 14 C 4.613234 5.856035 2.478041 10.050359 5.709912 15 C 5.706744 6.850631 3.165546 10.352493 6.719641 16 C 4.740995 6.423301 1.301393 8.886040 6.000157 17 C 6.087757 8.068860 2.308038 7.753330 7.405035 18 C 5.291368 7.393415 1.381205 6.860458 6.598301 19 C 8.286346 10.449365 6.488661 1.157800 9.171148 20 C 5.678526 7.904934 2.466498 5.386241 6.910493 21 C 6.593784 8.840137 3.731547 4.830831 7.790147 22 C 7.315491 9.569809 4.876910 3.508052 8.409561 23 C 7.228504 9.448534 5.082840 2.596128 8.228984 24 C 6.402876 8.577986 4.250875 3.509153 7.398171 25 C 5.572160 7.763704 2.869470 4.832730 6.694382 26 C 3.974817 4.258991 4.436161 11.377572 4.571714 27 C 4.318658 4.307260 5.220207 11.593862 4.644908 28 C 5.384503 4.840122 6.568732 12.923448 5.462068 29 C 6.077332 5.305198 7.225926 13.985090 6.143872 30 C 5.838461 5.262128 6.684975 13.814211 6.087985 31 C 4.854519 4.757421 5.348728 12.572532 5.350205 32 H 2.099379 2.151779 6.388351 9.748093 1.080648 33 H 3.230187 2.150226 6.131347 12.296016 3.149486 34 H 3.196835 4.953831 1.989091 8.185379 4.315622 35 H 5.108312 6.105189 3.321277 10.944461 6.143884 36 H 6.963831 8.968240 3.350659 7.705480 8.270215 37 H 6.962658 9.159936 4.068350 5.637024 8.184475 38 H 8.148836 10.386787 5.836388 3.486448 9.215162 39 H 6.656502 8.724211 4.893682 3.488567 7.530031 40 H 5.151287 7.234354 2.520571 5.648859 6.243717 41 H 4.115268 4.381561 4.989535 10.819207 4.448722 42 H 7.014236 6.012435 8.301158 14.995910 6.952533 43 H 6.635142 5.943228 7.431673 14.705199 6.862583 44 H 3.262829 3.973291 4.035737 10.906573 4.128597 45 H 2.517038 4.195414 2.730796 9.136802 3.752599 46 H 5.578989 6.864213 2.969665 9.615372 6.578043 47 H 6.621079 7.852114 3.465564 10.532026 7.696639 48 H 6.030038 6.830244 4.170469 11.310908 6.892788 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337444 1.550170 0.000000 14 C 4.755683 2.547985 1.560059 0.000000 15 C 5.825995 3.914211 2.550751 1.534577 0.000000 16 C 5.433955 2.956612 2.519084 1.506594 2.483368 17 C 7.215275 4.762297 4.811549 3.914158 4.678276 18 C 6.676616 4.354652 4.269939 3.670101 4.345206 19 C 10.405467 8.932870 8.939950 8.923900 9.256562 20 C 7.401346 5.332698 5.288851 4.937122 5.476652 21 C 8.389607 6.364618 6.525127 6.143610 6.766520 22 C 9.275364 7.444740 7.595379 7.343220 7.880837 23 C 9.276371 7.635793 7.630918 7.538008 7.919849 24 C 8.393852 6.804089 6.610699 6.600948 6.860502 25 C 7.410501 5.606952 5.353544 5.237963 5.549779 26 C 3.204845 2.506217 1.524008 2.531158 3.007444 27 C 3.585774 3.567373 2.536667 3.624137 3.676920 28 C 4.216064 4.697443 3.806866 4.769540 4.686275 29 C 4.522023 5.053059 4.347782 5.121565 5.140119 30 C 4.220723 4.367317 3.843091 4.414620 4.682507 31 C 3.565571 3.090521 2.553927 3.112108 3.645291 32 H 3.131690 4.459109 5.181265 6.615909 7.564965 33 H 1.081526 2.858232 3.533785 4.812072 5.838690 34 H 4.330534 2.639191 1.931183 2.516924 3.080897 35 H 4.882070 2.764150 2.165461 1.093078 2.160175 36 H 8.138573 5.719221 5.869585 4.950119 5.679299 37 H 8.625084 6.510628 6.807007 6.303883 7.043731 38 H 10.114065 8.304125 8.555282 8.274773 8.862234 39 H 8.648557 7.269340 6.960568 7.081605 7.203317 40 H 6.857354 5.126920 4.641875 4.613469 4.772128 41 H 3.893005 3.818180 2.738816 3.875532 3.820462 42 H 5.345614 6.097972 5.430693 6.173529 6.109564 43 H 4.877160 5.043946 4.688094 5.085036 5.399727 44 H 2.739819 1.091309 2.188556 2.812834 4.236301 45 H 3.312785 1.091497 2.178736 2.764236 4.187529 46 H 5.995604 4.196729 2.768768 2.164384 1.091919 47 H 6.786048 4.711300 3.502285 2.170086 1.092080 48 H 5.787710 4.240020 2.811284 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737537 6.609166 5.702665 0.000000 20 C 3.595658 2.535438 1.474314 4.228443 0.000000 21 C 4.715909 3.024814 2.502026 3.721409 1.400894 22 C 5.973024 4.402655 3.774264 2.455102 2.421012 23 C 6.315639 5.195997 4.264348 1.438329 2.790115 24 C 5.539660 4.938898 3.764967 2.455423 2.420930 25 C 4.155420 3.758407 2.487088 3.722705 1.400266 26 C 3.861097 6.236582 5.760362 10.324583 6.780055 27 C 4.887740 7.254508 6.588924 10.604568 7.422727 28 C 6.137821 8.539375 7.938887 11.952564 8.804179 29 C 6.574854 8.973960 8.562233 12.974723 9.576882 30 C 5.853880 8.177504 7.947016 12.754516 9.093683 31 C 4.505686 6.812047 6.585292 11.493604 7.752665 32 H 6.794370 8.027868 7.129911 8.996341 7.234656 33 H 5.689550 7.596752 7.198250 11.304581 8.074366 34 H 2.498505 4.254632 3.238589 7.131602 3.837372 35 H 2.120640 4.258132 4.328281 9.804372 5.703437 36 H 3.489110 1.079825 2.209507 6.601061 2.936013 37 H 4.817920 2.735727 2.724554 4.588808 2.160536 38 H 6.862124 5.069345 4.649797 2.672809 3.405717 39 H 6.185188 5.879164 4.636420 2.673509 3.405666 40 H 3.775446 4.026359 2.685159 4.598349 2.150295 41 H 4.926455 7.183794 6.342021 9.873584 6.990614 42 H 7.640131 10.040747 9.640467 14.000250 10.650481 43 H 6.487056 8.716795 8.629861 13.627477 9.850509 44 H 3.345138 5.071575 4.942272 9.817365 6.063234 45 H 2.569435 3.921452 3.503311 8.052681 4.427184 46 H 2.756639 4.792200 4.175583 8.556139 5.070437 47 H 2.695588 4.495189 4.396652 9.427674 5.582068 48 H 3.437607 5.711950 5.399997 10.231245 6.522191 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399884 0.000000 24 C 2.791004 2.428474 1.398923 0.000000 25 C 2.416862 2.791649 2.407601 1.387000 0.000000 26 C 8.039707 9.088899 9.052708 7.960430 6.744942 27 C 8.742988 9.662100 9.429782 8.224122 7.130896 28 C 10.124851 11.048130 10.798510 9.574708 8.501713 29 C 10.856427 11.878746 11.758052 10.592732 9.439689 30 C 10.305056 11.424559 11.465019 10.395843 9.157447 31 C 8.941653 10.082138 10.177894 9.157418 7.889918 32 H 8.031639 8.485539 8.196289 7.411068 6.895976 33 H 9.086069 10.059236 10.122939 9.227760 8.162418 34 H 5.161040 6.046581 5.877826 4.761843 3.580742 35 H 6.797585 8.069329 8.395014 7.546209 6.170056 36 H 2.925176 4.245385 5.260729 5.278628 4.282401 37 H 1.084723 2.136000 3.387078 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875633 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397181 3.875420 3.392465 2.145665 1.083807 41 H 8.332251 9.136734 8.770675 7.509916 6.517876 42 H 11.935849 12.948639 12.801980 11.617374 10.484448 43 H 11.011493 12.183029 12.309360 11.289483 10.019122 44 H 7.008757 8.169556 8.490038 7.733577 6.498931 45 H 5.361605 6.453560 6.740599 6.028581 4.845797 46 H 6.427413 7.413040 7.282418 6.126841 4.895358 47 H 6.781921 7.935296 8.076661 7.110705 5.798486 48 H 7.826846 8.927766 8.917585 7.806783 6.524807 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540782 5.471696 6.257602 7.030397 7.084622 33 H 3.038475 3.522496 3.890508 3.874896 3.430515 34 H 3.200153 3.616442 5.002472 5.883955 5.639436 35 H 2.741854 4.021309 4.968899 5.020346 4.064576 36 H 7.287544 8.328403 9.606744 10.007806 9.164816 37 H 8.326352 9.168272 10.531933 11.147226 10.472184 38 H 10.062389 10.680535 12.066687 12.865788 12.364980 39 H 8.198359 8.280086 9.582904 10.695505 10.638738 40 H 5.936219 6.206489 7.557921 8.548007 8.358873 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166664 1.083613 44 H 2.743350 3.986065 4.912555 4.963855 4.030662 45 H 3.457080 4.471207 5.688125 6.112648 5.416161 46 H 3.348596 3.696519 4.803840 5.520230 5.293098 47 H 4.008413 4.732344 5.658975 5.992655 5.437892 48 H 2.668311 3.178563 3.940599 4.284061 3.914599 31 32 33 34 35 31 C 0.000000 32 H 6.387137 0.000000 33 H 2.975629 4.164453 0.000000 34 H 4.435080 4.943883 4.908515 0.000000 35 H 2.795158 7.125468 4.727497 3.521259 0.000000 36 H 7.803595 8.848360 8.522565 5.294934 5.201030 37 H 9.090502 8.495963 9.251926 5.689624 6.804116 38 H 11.009110 9.252728 10.899768 7.070268 8.938500 39 H 9.472643 7.447762 9.512660 5.041692 8.089519 40 H 7.147422 6.504693 7.574819 2.790628 5.628677 41 H 3.371744 5.127973 4.106702 3.184376 4.515702 42 H 3.388299 7.790216 4.636822 6.936791 6.027323 43 H 2.134360 7.879026 3.949455 6.557288 4.532515 44 H 2.796463 5.164342 2.700436 3.627729 2.583766 45 H 4.097979 4.600116 3.801257 2.521772 3.093835 46 H 4.290356 7.312730 6.170752 2.632703 3.062786 47 H 4.443582 8.541658 6.760775 3.904558 2.515626 48 H 3.114257 7.776423 5.645517 3.731962 2.484140 36 37 38 39 40 36 H 0.000000 37 H 2.306156 0.000000 38 H 4.709960 2.464868 0.000000 39 H 6.292961 4.959580 4.301173 0.000000 40 H 4.751913 4.297531 4.959421 2.479879 0.000000 41 H 8.260559 8.870307 10.178179 7.461104 5.545939 42 H 11.070019 12.230327 13.939963 11.681293 9.573488 43 H 9.652070 11.092751 13.090117 11.586762 9.265003 44 H 5.958070 7.007064 8.971850 8.262550 6.071531 45 H 4.827690 5.469986 7.274773 6.601211 4.537698 46 H 5.805242 6.863060 8.440578 6.354957 4.010071 47 H 5.388754 6.970687 8.869156 7.527299 5.132175 48 H 6.710783 8.106388 9.919712 8.072596 5.681674 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479961 5.961025 4.502685 0.000000 45 H 4.552126 7.167961 6.064806 1.778415 0.000000 46 H 3.525002 6.483665 6.129867 4.755640 4.375153 47 H 4.897461 6.913619 6.022619 4.918740 4.847403 48 H 3.518077 5.187038 4.626096 4.443804 4.750872 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361363 0.0722607 0.0650453 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9205809246 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000070 0.000013 -0.000006 Rot= 1.000000 -0.000000 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2206. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2365 53. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 762. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2215 1140. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000116 -0.000003029 -0.000001466 2 9 -0.000001090 -0.000001480 -0.000000397 3 9 0.000001293 0.000003447 0.000001165 4 8 0.000000524 0.000001251 -0.000000097 5 7 -0.000002170 0.000000988 0.000001214 6 7 -0.000002445 0.000001364 0.000001374 7 7 -0.000003700 0.000002974 0.000002557 8 7 0.000000556 -0.000000806 -0.000000433 9 7 0.000001113 0.000001213 0.000000192 10 6 -0.000002953 0.000002297 0.000001740 11 6 -0.000002525 0.000001064 0.000001119 12 6 -0.000001596 -0.000000051 0.000000578 13 6 0.000000148 -0.000000249 0.000000056 14 6 0.000000675 -0.000001182 -0.000000722 15 6 0.000002063 -0.000000976 -0.000001151 16 6 0.000000286 -0.000002162 -0.000001065 17 6 0.000000013 -0.000003478 -0.000001601 18 6 0.000000510 -0.000001574 -0.000000858 19 6 0.000001178 0.000000761 -0.000000169 20 6 0.000000614 -0.000001098 -0.000000641 21 6 0.000000110 -0.000001785 -0.000000777 22 6 0.000000339 -0.000001170 -0.000000686 23 6 0.000000839 0.000000086 -0.000000209 24 6 0.000001371 0.000000701 -0.000000030 25 6 0.000001333 0.000000046 -0.000000299 26 6 0.000000108 0.000000652 0.000000299 27 6 0.000000707 0.000001728 0.000000587 28 6 0.000000874 0.000002205 0.000000651 29 6 0.000000222 0.000001495 0.000000616 30 6 -0.000000347 0.000000221 0.000000291 31 6 -0.000000392 -0.000000025 -0.000000087 32 1 -0.000003183 0.000003315 0.000002507 33 1 -0.000002846 0.000000937 0.000001374 34 1 0.000000615 0.000000545 0.000000265 35 1 0.000000191 -0.000001883 -0.000000891 36 1 -0.000000097 -0.000003897 -0.000001687 37 1 -0.000000515 -0.000002679 -0.000001067 38 1 -0.000000169 -0.000001636 -0.000000692 39 1 0.000001932 0.000001676 0.000000158 40 1 0.000001669 0.000000579 -0.000000284 41 1 0.000001099 0.000002353 0.000000777 42 1 0.000000361 0.000001872 0.000000740 43 1 -0.000000736 -0.000000402 0.000000075 44 1 -0.000002058 -0.000001060 0.000000255 45 1 -0.000001659 -0.000000588 0.000000271 46 1 0.000002643 -0.000000140 -0.000000883 47 1 0.000002673 -0.000001805 -0.000001650 48 1 0.000002304 -0.000000615 -0.000001017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003897 RMS 0.000001450 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 0.000000099 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= 2.50D-11 DEPred=-5.11D-11 R=-4.90D-01 Trust test=-4.90D-01 RLast= 1.78D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04586 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-1.82792150D-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: 0.51772 0.48228 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001702 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 -0.00000 0.00000 -0.00000 0.00000 3.27811 R2 3.24509 0.00000 0.00000 0.00000 0.00000 3.24509 R3 2.55847 -0.00000 0.00000 0.00000 0.00000 2.55847 R4 2.53827 -0.00000 -0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 -0.00000 -0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 0.00000 0.00000 0.00000 0.00000 1.84069 R7 2.54744 -0.00000 -0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 -0.00000 -0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 -0.00000 -0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 0.00000 0.00000 -0.00000 0.00000 2.49345 R11 2.56916 0.00000 -0.00000 0.00000 0.00000 2.56916 R12 2.49454 -0.00000 -0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 0.00000 -0.00000 0.00000 -0.00000 2.45928 R14 2.61010 0.00000 0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 -0.00000 -0.00000 -0.00000 -0.00000 2.18792 R16 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R17 2.04379 -0.00000 -0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 0.00000 0.00000 -0.00000 0.00000 2.92940 R19 2.06227 -0.00000 -0.00000 -0.00000 -0.00000 2.06227 R20 2.06263 0.00000 -0.00000 0.00000 -0.00000 2.06263 R21 2.94808 0.00000 -0.00000 0.00000 0.00000 2.94809 R22 2.87996 0.00000 0.00000 0.00000 0.00000 2.87996 R23 2.89993 0.00000 0.00000 0.00000 0.00000 2.89993 R24 2.84705 0.00000 0.00000 0.00000 0.00000 2.84705 R25 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 R26 2.06343 -0.00000 0.00000 -0.00000 0.00000 2.06343 R27 2.06373 0.00000 0.00000 -0.00000 0.00000 2.06373 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58320 -0.00000 -0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 0.00000 0.00000 -0.00000 0.00000 2.04057 R31 2.78605 0.00000 0.00000 -0.00000 -0.00000 2.78605 R32 2.71805 -0.00000 -0.00000 0.00000 -0.00000 2.71805 R33 2.64731 -0.00000 -0.00000 -0.00000 -0.00000 2.64731 R34 2.64612 0.00000 0.00000 -0.00000 0.00000 2.64612 R35 2.61895 -0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R37 2.64540 -0.00000 -0.00000 0.00000 -0.00000 2.64540 R38 2.04852 -0.00000 -0.00000 0.00000 -0.00000 2.04852 R39 2.64358 -0.00000 -0.00000 0.00000 -0.00000 2.64358 R40 2.62105 -0.00000 -0.00000 -0.00000 -0.00000 2.62105 R41 2.04872 -0.00000 -0.00000 0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 -0.00000 0.00000 2.04810 R43 2.63477 0.00000 0.00000 0.00000 0.00000 2.63477 R44 2.63587 0.00000 -0.00000 0.00000 0.00000 2.63587 R45 2.62003 0.00000 0.00000 -0.00000 0.00000 2.62003 R46 2.04525 0.00000 0.00000 0.00000 0.00000 2.04525 R47 2.61831 0.00000 0.00000 0.00000 0.00000 2.61831 R48 2.62919 0.00000 0.00000 -0.00000 -0.00000 2.62919 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61670 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0.00000 1.85871 A18 1.93203 0.00000 -0.00000 -0.00000 -0.00000 1.93203 A19 1.91832 0.00000 0.00000 0.00000 0.00000 1.91832 A20 1.90455 -0.00000 0.00000 -0.00000 -0.00000 1.90455 A21 1.91323 0.00000 0.00000 0.00000 0.00000 1.91323 A22 1.93146 0.00000 0.00000 0.00000 0.00000 1.93146 A23 1.86668 -0.00000 -0.00000 -0.00000 -0.00000 1.86668 A24 1.92012 -0.00000 0.00000 -0.00000 -0.00000 1.92012 A25 1.90626 0.00000 -0.00000 -0.00000 -0.00000 1.90626 A26 1.92525 0.00000 -0.00000 0.00000 -0.00000 1.92525 A27 1.93770 -0.00000 0.00000 0.00000 0.00000 1.93770 A28 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A29 1.88702 -0.00000 -0.00000 -0.00000 -0.00000 1.88702 A30 1.91087 0.00000 -0.00000 0.00000 -0.00000 1.91087 A31 1.91011 0.00000 -0.00000 -0.00000 -0.00000 1.91011 A32 1.88964 -0.00000 -0.00000 -0.00000 -0.00000 1.88964 A33 1.91705 -0.00000 -0.00000 -0.00000 -0.00000 1.91705 A34 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A35 1.92856 0.00000 0.00000 -0.00000 0.00000 1.92856 A36 1.90015 0.00000 0.00000 0.00000 0.00000 1.90015 A37 1.89871 0.00000 -0.00000 0.00000 -0.00000 1.89871 A38 1.89408 -0.00000 -0.00000 0.00000 -0.00000 1.89408 A39 1.98777 -0.00000 -0.00000 -0.00000 -0.00000 1.98777 A40 2.13580 -0.00000 -0.00000 0.00000 -0.00000 2.13580 A41 2.15943 0.00000 0.00000 -0.00000 0.00000 2.15943 A42 1.92602 0.00000 -0.00000 -0.00000 -0.00000 1.92602 A43 2.11003 0.00000 0.00000 0.00000 0.00000 2.11003 A44 2.24687 -0.00000 -0.00000 -0.00000 -0.00000 2.24687 A45 1.99397 -0.00000 0.00000 0.00000 0.00000 1.99397 A46 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A47 2.20436 -0.00000 -0.00000 -0.00000 -0.00000 2.20435 A48 2.11087 -0.00000 -0.00000 0.00000 -0.00000 2.11087 A49 2.09072 0.00000 0.00000 -0.00000 -0.00000 2.09072 A50 2.08159 -0.00000 0.00000 0.00000 0.00000 2.08159 A51 2.10532 -0.00000 -0.00000 -0.00000 -0.00000 2.10532 A52 2.09790 -0.00000 -0.00000 -0.00000 -0.00000 2.09789 A53 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A54 2.08665 0.00000 -0.00000 -0.00000 -0.00000 2.08665 A55 2.10323 -0.00000 0.00000 0.00000 0.00000 2.10323 A56 2.09327 -0.00000 -0.00000 -0.00000 -0.00000 2.09327 A57 2.09026 -0.00000 -0.00000 0.00000 -0.00000 2.09026 A58 2.09188 -0.00000 -0.00000 -0.00000 -0.00000 2.09188 A59 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A60 2.08712 0.00000 -0.00000 -0.00000 -0.00000 2.08712 A61 2.09303 -0.00000 -0.00000 -0.00000 -0.00000 2.09303 A62 2.10304 -0.00000 0.00000 0.00000 0.00000 2.10304 A63 2.10460 -0.00000 -0.00000 -0.00000 -0.00000 2.10460 A64 2.08331 0.00000 -0.00000 -0.00000 -0.00000 2.08331 A65 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 A66 2.10619 -0.00000 -0.00000 -0.00000 -0.00000 2.10619 A67 2.12969 0.00000 0.00000 0.00000 0.00000 2.12969 A68 2.04686 -0.00000 -0.00000 -0.00000 -0.00000 2.04686 A69 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A70 2.09456 -0.00000 -0.00000 -0.00000 -0.00000 2.09456 A71 2.10063 0.00000 -0.00000 0.00000 0.00000 2.10063 A72 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 A73 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-4.073704D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963063 7.943633 6.660934 2 9 0 -2.017624 10.800388 2.891136 3 9 0 2.343915 9.541016 -0.062682 4 8 0 1.107462 8.410666 4.434440 5 7 0 1.136160 11.165367 5.059632 6 7 0 2.178857 10.894574 5.869992 7 7 0 2.712437 12.542359 4.419274 8 7 0 -0.481844 7.355704 6.489845 9 7 0 3.710810 4.230054 12.044749 10 6 0 3.096943 11.744497 5.450739 11 6 0 1.473364 12.143675 4.199508 12 6 0 -0.086391 10.390976 5.135927 13 6 0 -0.045358 9.171868 4.179309 14 6 0 -1.329331 8.305122 4.363566 15 6 0 -1.300554 7.076328 3.444782 16 6 0 -1.461622 7.858345 5.796297 17 6 0 -2.194853 7.254252 8.033332 18 6 0 -0.875564 7.013301 7.768701 19 6 0 2.937371 4.703004 11.324602 20 6 0 0.107869 6.426486 8.697199 21 6 0 -0.142413 6.376756 10.074657 22 6 0 0.779872 5.809638 10.939788 23 6 0 1.975709 5.289858 10.430400 24 6 0 2.242098 5.342170 9.058072 25 6 0 1.310307 5.908364 8.200774 26 6 0 0.057524 9.665801 2.741239 27 6 0 1.171725 9.358322 1.961512 28 6 0 1.260261 9.850192 0.668260 29 6 0 0.278751 10.647974 0.102635 30 6 0 -0.837668 10.960980 0.871639 31 6 0 -0.925919 10.468058 2.162616 32 1 0 4.074891 11.795141 5.907743 33 1 0 0.791978 12.527159 3.452279 34 1 0 0.984167 7.984362 5.301527 35 1 0 -2.195673 8.924088 4.116275 36 1 0 -2.751507 7.048844 8.935532 37 1 0 -1.056117 6.799159 10.478818 38 1 0 0.585213 5.774211 12.005610 39 1 0 3.171179 4.938519 8.671770 40 1 0 1.505898 5.946666 7.135450 41 1 0 1.964080 8.743455 2.368306 42 1 0 0.391088 11.011744 -0.911546 43 1 0 -1.638643 11.581014 0.486655 44 1 0 -0.933306 11.037690 4.900444 45 1 0 -0.173307 10.049983 6.169143 46 1 0 -0.411232 6.478192 3.653653 47 1 0 -2.187168 6.460183 3.608852 48 1 0 -1.280131 7.382871 2.396572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823514 0.000000 3 F 8.713361 5.416095 0.000000 4 O 4.663107 4.225958 4.799022 0.000000 5 N 5.454115 3.844729 5.507748 2.824901 0.000000 6 N 5.981052 5.147127 6.087363 3.062433 1.348047 7 N 7.640983 5.267176 5.406644 4.432500 2.188793 8 N 2.555656 5.212982 7.462983 2.804198 4.379153 9 N 9.344341 12.640130 13.291524 9.064863 10.174441 10 C 7.254985 5.796697 5.984997 4.013143 2.081592 11 C 6.586415 3.962733 5.069316 3.758249 1.345587 12 C 4.073129 2.989375 5.801238 2.416402 1.449184 13 C 4.022440 2.863791 4.882559 1.404818 2.478910 14 C 2.842121 2.977945 5.883183 2.440107 3.839812 15 C 3.722874 3.832667 5.626646 2.925478 5.026485 16 C 1.734703 4.171896 7.186176 2.959714 4.269373 17 C 1.717227 6.248894 9.559034 5.019422 5.935938 18 C 2.539747 6.279887 8.836569 4.123386 5.350303 19 C 8.189420 11.526207 12.386638 8.035525 9.179126 20 C 3.984813 7.573580 9.562202 4.807002 6.061870 21 C 4.697305 8.642217 10.906879 6.124624 7.050959 22 C 6.072239 9.874937 11.722788 7.013716 7.961596 23 C 6.755950 10.156435 11.327520 6.815045 8.004474 24 C 6.293455 9.271919 10.041355 5.664012 7.149842 25 C 4.977461 7.949798 9.085660 4.526360 6.126434 26 C 5.239640 2.369810 3.620101 2.354711 2.964304 27 C 6.417350 3.621561 2.346225 2.649067 3.586785 28 C 7.575195 4.072907 1.343195 4.034811 4.585764 29 C 7.799623 3.615565 2.348954 4.945386 5.057140 30 C 6.865685 2.344451 3.607177 4.793869 4.634334 31 C 5.545949 1.353885 4.062410 3.678136 3.623687 32 H 8.058176 6.870822 6.612362 4.736130 3.122827 33 H 6.738287 3.345218 4.866263 4.243782 2.134601 34 H 4.174958 4.769774 5.748637 0.974052 3.193808 35 H 2.832926 2.247926 6.200979 3.357905 4.124847 36 H 2.453405 7.151741 10.636827 6.083258 6.861656 37 H 4.418427 8.631758 11.410575 6.619103 7.296398 38 H 6.772165 10.728973 12.764228 8.034068 8.809922 39 H 7.120611 9.731440 9.907472 5.854033 7.480808 40 H 4.917790 7.347655 8.089173 3.677703 5.628549 41 H 6.583548 4.512016 2.586519 2.261295 3.714074 42 H 8.832106 4.506323 2.587884 5.988185 6.019443 43 H 7.287411 2.556273 4.508229 5.759966 5.365111 44 H 4.097856 2.295513 6.132930 3.359039 2.079503 45 H 3.530058 3.835355 6.740259 2.708675 2.046900 46 H 4.207505 4.673683 5.548232 2.578860 5.132330 47 H 3.481069 4.402413 6.595635 3.916703 5.940373 48 H 4.618603 3.530994 4.882544 3.303009 5.218968 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470699 6.433668 0.000000 9 N 9.213594 11.324267 7.629219 0.000000 10 C 1.319479 1.359539 5.757513 10.016219 0.000000 11 C 2.201929 1.320056 5.656249 11.365710 2.088284 12 C 2.433888 3.602149 3.346992 10.005375 3.473433 13 C 3.282264 4.361562 2.971119 10.019754 4.255468 14 C 4.613238 5.856037 2.478042 10.050361 5.709916 15 C 5.706745 6.850637 3.165556 10.352510 6.719645 16 C 4.741013 6.423313 1.301393 8.886040 6.000175 17 C 6.087800 8.068889 2.308038 7.753328 7.405078 18 C 5.291395 7.393436 1.381205 6.860458 6.598331 19 C 8.286353 10.449384 6.488661 1.157800 9.171170 20 C 5.678547 7.904955 2.466499 5.386241 6.910521 21 C 6.593798 8.840146 3.731544 4.830830 7.790166 22 C 7.315501 9.569819 4.876908 3.508051 8.409579 23 C 7.228515 9.448554 5.082840 2.596128 8.229007 24 C 6.402893 8.578017 4.250878 3.509154 7.398202 25 C 5.572182 7.763736 2.869473 4.832730 6.694416 26 C 3.974799 4.258984 4.436160 11.377572 4.571698 27 C 4.318634 4.307259 5.220208 11.593867 4.644889 28 C 5.384475 4.840112 6.568733 12.923454 5.462041 29 C 6.077304 5.305177 7.225926 13.985093 6.143841 30 C 5.838438 5.262102 6.684973 13.814210 6.087956 31 C 4.854502 4.757401 5.348726 12.572530 5.350183 32 H 2.099379 2.151779 6.388371 9.748125 1.080648 33 H 3.230186 2.150226 6.131344 12.296018 3.149486 34 H 3.196838 4.953849 1.989096 8.185380 4.315634 35 H 5.108312 6.105181 3.321276 10.944459 6.143881 36 H 6.963883 8.968276 3.350659 7.705475 8.270266 37 H 6.962668 9.159935 4.068345 5.637023 8.184488 38 H 8.148842 10.386790 5.836385 3.486446 9.215174 39 H 6.656520 8.724251 4.893686 3.488568 7.530066 40 H 5.151315 7.234398 2.520577 5.648859 6.243758 41 H 4.115246 4.381573 4.989537 10.819214 4.448710 42 H 7.014207 6.012411 8.301158 14.995914 6.952498 43 H 6.635121 5.943196 7.431670 14.705196 6.862552 44 H 3.262831 3.973286 4.035719 10.906549 4.128596 45 H 2.517042 4.195413 2.730785 9.136777 3.752601 46 H 5.578992 6.864227 2.969680 9.615396 6.578052 47 H 6.621084 7.852119 3.465575 10.532045 7.696645 48 H 6.030034 6.830245 4.170478 11.310927 6.892785 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337449 1.550170 0.000000 14 C 4.755681 2.547985 1.560059 0.000000 15 C 5.825997 3.914212 2.550751 1.534577 0.000000 16 C 5.433961 2.956615 2.519086 1.506595 2.483368 17 C 7.215294 4.762311 4.811556 3.914158 4.678270 18 C 6.676626 4.354651 4.269940 3.670102 4.345211 19 C 10.405473 8.932854 8.939946 8.923902 9.256578 20 C 7.401354 5.332690 5.288849 4.937123 5.476662 21 C 8.389604 6.364602 6.525120 6.143608 6.766530 22 C 9.275361 7.444721 7.595372 7.343219 7.880849 23 C 9.276378 7.635779 7.630915 7.538009 7.919863 24 C 8.393870 6.804082 6.610701 6.600952 6.860518 25 C 7.410521 5.606949 5.353548 5.237968 5.549792 26 C 3.204842 2.506216 1.524008 2.531158 3.007444 27 C 3.585778 3.567372 2.536667 3.624138 3.676921 28 C 4.216064 4.697442 3.806866 4.769541 4.686275 29 C 4.522012 5.053059 4.347782 5.121565 5.140118 30 C 4.220705 4.367318 3.843092 4.414620 4.682505 31 C 3.565555 3.090522 2.553928 3.112108 3.645289 32 H 3.131690 4.459108 5.181264 6.615915 7.564970 33 H 1.081526 2.858230 3.533792 4.812068 5.838690 34 H 4.330548 2.639188 1.931183 2.516929 3.080905 35 H 4.882059 2.764149 2.165461 1.093078 2.160175 36 H 8.138597 5.719238 5.869593 4.950120 5.679291 37 H 8.625071 6.510607 6.806996 6.303877 7.043737 38 H 10.114055 8.304103 8.555272 8.274770 8.862246 39 H 8.648583 7.269336 6.960572 7.081612 7.203335 40 H 6.857385 5.126926 4.641884 4.613477 4.772142 41 H 3.893019 3.818178 2.738816 3.875533 3.820464 42 H 5.345602 6.097972 5.430693 6.173528 6.109562 43 H 4.877136 5.043947 4.688095 5.085035 5.399724 44 H 2.739813 1.091309 2.188556 2.812828 4.236296 45 H 3.312783 1.091497 2.178737 2.764243 4.187535 46 H 5.995612 4.196730 2.768767 2.164384 1.091919 47 H 6.786048 4.711301 3.502286 2.170087 1.092080 48 H 5.787709 4.240021 2.811285 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737537 6.609164 5.702665 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715907 3.024816 2.502026 3.721409 1.400894 22 C 5.973023 4.402656 3.774264 2.455102 2.421011 23 C 6.315639 5.195995 4.264347 1.438329 2.790114 24 C 5.539662 4.938895 3.764966 2.455422 2.420930 25 C 4.155422 3.758404 2.487088 3.722705 1.400266 26 C 3.861099 6.236587 5.760363 10.324582 6.780055 27 C 4.887742 7.254512 6.588927 10.604572 7.422730 28 C 6.137823 8.539379 7.938889 11.952568 8.804182 29 C 6.574855 8.973963 8.562235 12.974725 9.576883 30 C 5.853880 8.177507 7.947016 12.754514 9.093682 31 C 4.505687 6.812051 6.585292 11.493600 7.752664 32 H 6.794392 8.027919 7.129948 8.996373 7.234693 33 H 5.689548 7.596759 7.198251 11.304583 8.074367 34 H 2.498513 4.254643 3.238596 7.131602 3.837377 35 H 2.120639 4.258131 4.328280 9.804370 5.703436 36 H 3.489110 1.079825 2.209507 6.601058 2.936012 37 H 4.817916 2.735732 2.724553 4.588809 2.160536 38 H 6.862122 5.069347 4.649797 2.672808 3.405717 39 H 6.185191 5.879160 4.636420 2.673509 3.405666 40 H 3.775450 4.026354 2.685159 4.598349 2.150295 41 H 4.926457 7.183798 6.342024 9.873590 6.990618 42 H 7.640132 10.040750 9.640468 14.000253 10.650482 43 H 6.487056 8.716798 8.629860 13.627473 9.850507 44 H 3.345131 5.071576 4.942260 9.817341 6.063216 45 H 2.569445 3.921474 3.503311 8.052656 4.427173 46 H 2.756640 4.792197 4.175591 8.556161 5.070452 47 H 2.695587 4.495178 4.396656 9.427692 5.582079 48 H 3.437607 5.711945 5.400002 10.231263 6.522201 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791004 2.428474 1.398923 0.000000 25 C 2.416862 2.791649 2.407601 1.387000 0.000000 26 C 8.039702 9.088893 9.052707 7.960435 6.744948 27 C 8.742986 9.662098 9.429786 8.224131 7.130905 28 C 10.124848 11.048128 10.798514 9.574717 8.501723 29 C 10.856422 11.878742 11.758053 10.592740 9.439697 30 C 10.305048 11.424551 11.465018 10.395848 9.157453 31 C 8.941645 10.082130 10.177891 9.157421 7.889922 32 H 8.031670 8.485568 8.196323 7.411109 6.896018 33 H 9.086057 10.059226 10.122941 9.227775 8.162434 34 H 5.161041 6.046581 5.877827 4.761848 3.580750 35 H 6.797579 8.069324 8.395012 7.546211 6.170058 36 H 2.925180 4.245387 5.260726 5.278621 4.282394 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875633 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332252 9.136735 8.770680 7.509927 6.517887 42 H 11.935844 12.948636 12.801982 11.617383 10.484457 43 H 11.011484 12.183020 12.309357 11.289487 10.019127 44 H 7.008729 8.169527 8.490015 7.733563 6.498920 45 H 5.361585 6.453536 6.740577 6.028565 4.845787 46 H 6.427428 7.413059 7.282439 6.126862 4.895376 47 H 6.781933 7.935311 8.076678 7.110720 5.798498 48 H 7.826854 8.927777 8.917600 7.806800 6.524822 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540764 5.471672 6.257568 7.030359 7.084589 33 H 3.038481 3.522517 3.890527 3.874901 3.430505 34 H 3.200153 3.616441 5.002471 5.883955 5.639437 35 H 2.741854 4.021309 4.968899 5.020345 4.064575 36 H 7.287550 8.328408 9.606748 10.007810 9.164821 37 H 8.326341 9.168265 10.531925 11.147216 10.472170 38 H 10.062380 10.680531 12.066682 12.865780 12.364969 39 H 8.198368 8.280099 9.582919 10.695518 10.638747 40 H 5.936231 6.206504 7.557936 8.548021 8.358885 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166664 1.083613 44 H 2.743354 3.986070 4.912562 4.963863 4.030670 45 H 3.457080 4.471204 5.688123 6.112648 5.416164 46 H 3.348595 3.696518 4.803837 5.520226 5.293094 47 H 4.008414 4.732346 5.658976 5.992655 5.437891 48 H 2.668312 3.178566 3.940600 4.284059 3.914596 31 32 33 34 35 31 C 0.000000 32 H 6.387114 0.000000 33 H 2.975617 4.164453 0.000000 34 H 4.435081 4.943896 4.908529 0.000000 35 H 2.795157 7.125466 4.727480 3.521263 0.000000 36 H 7.803601 8.848421 8.522575 5.294945 5.201031 37 H 9.090489 8.495987 9.251902 5.689622 6.804106 38 H 11.009099 9.252753 10.899749 7.070266 8.938493 39 H 9.472650 7.447806 9.512683 5.041698 8.089524 40 H 7.147433 6.504740 7.574847 2.790641 5.628684 41 H 3.371744 5.127955 4.106731 3.184374 4.515702 42 H 3.388299 7.790174 4.636827 6.936790 6.027323 43 H 2.134360 7.878992 3.949435 6.557289 4.532514 44 H 2.796469 5.164341 2.700427 3.627724 2.583757 45 H 4.097983 4.600118 3.801253 2.521764 3.093844 46 H 4.290353 7.312740 6.170760 2.632713 3.062786 47 H 4.443581 8.541666 6.760771 3.904566 2.515627 48 H 3.114255 7.776420 5.645517 3.731970 2.484139 36 37 38 39 40 36 H 0.000000 37 H 2.306171 0.000000 38 H 4.709965 2.464869 0.000000 39 H 6.292953 4.959580 4.301173 0.000000 40 H 4.751904 4.297531 4.959421 2.479880 0.000000 41 H 8.260564 8.870303 10.178178 7.461119 5.545955 42 H 11.070023 12.230317 13.939955 11.681306 9.573503 43 H 9.652075 11.092736 13.090104 11.586770 9.265014 44 H 5.958076 7.007030 8.971816 8.262541 6.071531 45 H 4.827718 5.469964 7.274746 6.601197 4.537696 46 H 5.805236 6.863072 8.440597 6.354979 4.010089 47 H 5.388740 6.970696 8.869171 7.527316 5.132185 48 H 6.710776 8.106392 9.919723 8.072616 5.681690 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479964 5.961033 4.502693 0.000000 45 H 4.552120 7.167962 6.064811 1.778415 0.000000 46 H 3.525003 6.483661 6.129862 4.755636 4.375156 47 H 4.897463 6.913618 6.022616 4.918734 4.847411 48 H 3.518081 5.187036 4.626091 4.443801 4.750878 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361363 0.0722606 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9201463355 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000031 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2385. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 3492 3324. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2385. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2082 342. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000032 -0.000003410 -0.000001531 2 9 -0.000001055 -0.000001392 -0.000000323 3 9 0.000001373 0.000003446 0.000001123 4 8 0.000000485 0.000001052 0.000000302 5 7 -0.000002210 0.000000688 0.000001124 6 7 -0.000002468 0.000001748 0.000001490 7 7 -0.000003034 0.000002368 0.000002032 8 7 0.000000538 -0.000001065 -0.000000827 9 7 0.000001238 0.000001179 0.000000157 10 6 -0.000002994 0.000002636 0.000002112 11 6 -0.000002896 0.000001441 0.000001612 12 6 -0.000001593 -0.000000285 0.000000357 13 6 -0.000000088 -0.000000028 -0.000000002 14 6 0.000000660 -0.000001227 -0.000000734 15 6 0.000002153 -0.000000927 -0.000001107 16 6 0.000000653 -0.000001712 -0.000000897 17 6 0.000000060 -0.000002947 -0.000001340 18 6 0.000000417 -0.000001809 -0.000000983 19 6 0.000000882 0.000000848 -0.000000194 20 6 0.000000608 -0.000001148 -0.000000710 21 6 0.000000076 -0.000001800 -0.000000704 22 6 0.000000359 -0.000001242 -0.000000656 23 6 0.000000978 0.000000028 -0.000000153 24 6 0.000001432 0.000000712 0.000000056 25 6 0.000001342 0.000000112 -0.000000369 26 6 0.000000112 0.000000480 0.000000184 27 6 0.000000624 0.000001817 0.000000622 28 6 0.000000748 0.000002215 0.000000801 29 6 0.000000309 0.000001480 0.000000558 30 6 -0.000000380 0.000000254 0.000000191 31 6 -0.000000362 -0.000000307 0.000000079 32 1 -0.000003209 0.000003322 0.000002486 33 1 -0.000002855 0.000000989 0.000001281 34 1 0.000000546 0.000000641 0.000000103 35 1 0.000000208 -0.000001937 -0.000000919 36 1 -0.000000090 -0.000003807 -0.000001684 37 1 -0.000000515 -0.000002723 -0.000001077 38 1 -0.000000205 -0.000001655 -0.000000729 39 1 0.000001944 0.000001705 0.000000132 40 1 0.000001680 0.000000609 -0.000000264 41 1 0.000001077 0.000002410 0.000000729 42 1 0.000000344 0.000001885 0.000000731 43 1 -0.000000772 -0.000000386 0.000000049 44 1 -0.000002079 -0.000001020 0.000000224 45 1 -0.000001678 -0.000000661 0.000000187 46 1 0.000002626 -0.000000162 -0.000000895 47 1 0.000002670 -0.000001797 -0.000001642 48 1 0.000002312 -0.000000618 -0.000000984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003807 RMS 0.000001444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000279 RMS 0.000000058 Search for a local minimum. Step number 205 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 205 DE= -5.91D-12 DEPred=-4.07D-11 R= 1.45D-01 Trust test= 1.45D-01 RLast= 8.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04585 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-7.59823031D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21330454D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002494 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 0.00000 0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 0.00000 0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 -0.00000 0.00000 0.00000 0.00000 2.65472 R6 1.84069 -0.00000 0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 -0.00000 0.00000 0.00000 0.00000 2.54744 R8 2.54279 0.00000 0.00000 0.00000 0.00000 2.54279 R9 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 0.00000 0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 -0.00000 0.00000 -0.00000 -0.00000 2.45928 R14 2.61010 0.00000 0.00000 0.00000 0.00000 2.61010 R15 2.18792 0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 R17 2.04379 0.00000 0.00000 0.00000 0.00000 2.04379 R18 2.92940 0.00000 0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 -0.00000 0.00000 0.00000 0.00000 2.06227 R20 2.06263 -0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.94809 -0.00000 0.00000 0.00000 0.00000 2.94809 R22 2.87996 -0.00000 0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 0.00000 0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 -0.00000 0.00000 -0.00000 -0.00000 2.84705 R25 2.06562 -0.00000 0.00000 -0.00000 -0.00000 2.06562 R26 2.06343 -0.00000 0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 0.00000 0.00000 -0.00000 -0.00000 2.06373 R28 2.06416 -0.00000 0.00000 -0.00000 -0.00000 2.06416 R29 2.58320 0.00000 0.00000 0.00000 0.00000 2.58320 R30 2.04057 0.00000 0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 0.00000 0.00000 0.00000 0.00000 2.78605 R32 2.71805 -0.00000 0.00000 -0.00000 -0.00000 2.71805 R33 2.64731 0.00000 0.00000 0.00000 0.00000 2.64731 R34 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R35 2.61895 -0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04983 0.00000 0.00000 -0.00000 -0.00000 2.04983 R37 2.64540 -0.00000 0.00000 -0.00000 -0.00000 2.64540 R38 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 R39 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R40 2.62105 -0.00000 0.00000 0.00000 0.00000 2.62105 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63477 -0.00000 0.00000 -0.00000 -0.00000 2.63477 R44 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R45 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R46 2.04525 -0.00000 0.00000 -0.00000 -0.00000 2.04525 R47 2.61831 0.00000 0.00000 0.00000 0.00000 2.61831 R48 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61669 0.00000 0.00000 0.00000 0.00000 2.61670 R51 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 A1 1.56220 0.00000 0.00000 0.00000 0.00000 1.56221 A2 1.87019 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.476998D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963052 7.943679 6.660953 2 9 0 -2.017635 10.800374 2.891116 3 9 0 2.343923 9.541010 -0.062676 4 8 0 1.107460 8.410686 4.434451 5 7 0 1.136147 11.165380 5.059635 6 7 0 2.178823 10.894600 5.870026 7 7 0 2.712448 12.542345 4.419280 8 7 0 -0.481845 7.355704 6.489845 9 7 0 3.710811 4.230012 12.044722 10 6 0 3.096924 11.744507 5.450774 11 6 0 1.473377 12.143666 4.199497 12 6 0 -0.086408 10.390993 5.135917 13 6 0 -0.045364 9.171878 4.179309 14 6 0 -1.329331 8.305124 4.363569 15 6 0 -1.300542 7.076324 3.444795 16 6 0 -1.461621 7.858359 5.796303 17 6 0 -2.194840 7.254299 8.033350 18 6 0 -0.875559 7.013318 7.768707 19 6 0 2.937372 4.702972 11.324582 20 6 0 0.107873 6.426491 8.697199 21 6 0 -0.142411 6.376740 10.074656 22 6 0 0.779873 5.809610 10.939781 23 6 0 1.975711 5.289838 10.430388 24 6 0 2.242102 5.342170 9.058060 25 6 0 1.310312 5.908375 8.200769 26 6 0 0.057521 9.665799 2.741235 27 6 0 1.171726 9.358322 1.961515 28 6 0 1.260264 9.850184 0.668259 29 6 0 0.278751 10.647955 0.102625 30 6 0 -0.837673 10.960959 0.871623 31 6 0 -0.925926 10.468046 2.162603 32 1 0 4.074862 11.795156 5.907799 33 1 0 0.792011 12.527137 3.452242 34 1 0 0.984161 7.984378 5.301536 35 1 0 -2.195677 8.924082 4.116271 36 1 0 -2.751490 7.048911 8.935557 37 1 0 -1.056116 6.799135 10.478822 38 1 0 0.585212 5.774167 12.005601 39 1 0 3.171184 4.938525 8.671754 40 1 0 1.505905 5.946693 7.135446 41 1 0 1.964084 8.743464 2.368316 42 1 0 0.391089 11.011720 -0.911558 43 1 0 -1.638651 11.580985 0.486631 44 1 0 -0.933319 11.037706 4.900418 45 1 0 -0.173338 10.050008 6.169134 46 1 0 -0.411217 6.478195 3.653673 47 1 0 -2.187153 6.460174 3.608867 48 1 0 -1.280119 7.382858 2.396582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823504 0.000000 3 F 8.713360 5.416095 0.000000 4 O 4.663097 4.225957 4.799024 0.000000 5 N 5.454081 3.844742 5.507756 2.824892 0.000000 6 N 5.981001 5.147140 6.087398 3.062437 1.348047 7 N 7.640951 5.267204 5.406640 4.432474 2.188793 8 N 2.555656 5.212989 7.462980 2.804197 4.379158 9 N 9.344342 12.640144 13.291507 9.064860 10.174461 10 C 7.254938 5.796719 5.985026 4.013133 2.081592 11 C 6.586392 3.962758 5.069298 3.758223 1.345588 12 C 4.073102 2.989374 5.801237 2.416401 1.449184 13 C 4.022429 2.863790 4.882560 1.404818 2.478909 14 C 2.842122 2.977944 5.883184 2.440106 3.839811 15 C 3.722891 3.832667 5.626648 2.925478 5.026484 16 C 1.734703 4.171896 7.186175 2.959710 4.269364 17 C 1.717227 6.248890 9.559030 5.019411 5.935908 18 C 2.539747 6.279891 8.836564 4.123380 5.350294 19 C 8.189421 11.526221 12.386624 8.035522 9.179145 20 C 3.984813 7.573588 9.562194 4.806997 6.061872 21 C 4.697305 8.642236 10.906877 6.124624 7.050973 22 C 6.072240 9.874957 11.722784 7.013716 7.961615 23 C 6.755952 10.156448 11.327508 6.815042 8.004489 24 C 6.293456 9.271923 10.041338 5.664005 7.149847 25 C 4.977463 7.949799 9.085643 4.526351 6.126431 26 C 5.239632 2.369810 3.620100 2.354711 2.964313 27 C 6.417346 3.621560 2.346225 2.649068 3.586791 28 C 7.575192 4.072907 1.343195 4.034812 4.585774 29 C 7.799620 3.615565 2.348954 4.945387 5.057154 30 C 6.865680 2.344451 3.607177 4.793869 4.634350 31 C 5.545941 1.353885 4.062410 3.678136 3.623701 32 H 8.058123 6.870843 6.612405 4.736123 3.122827 33 H 6.738279 3.345248 4.866214 4.243750 2.134601 34 H 4.174944 4.769773 5.748637 0.974051 3.193805 35 H 2.832925 2.247927 6.200981 3.357905 4.124851 36 H 2.453404 7.151733 10.636823 6.083246 6.861619 37 H 4.418428 8.631785 11.410580 6.619107 7.296417 38 H 6.772165 10.728999 12.764227 8.034070 8.809947 39 H 7.120612 9.731439 9.907447 5.854024 7.480809 40 H 4.917791 7.347645 8.089150 3.677688 5.628535 41 H 6.583545 4.512016 2.586519 2.261297 3.714075 42 H 8.832104 4.506323 2.587884 5.988186 6.019457 43 H 7.287406 2.556273 4.508229 5.759966 5.365128 44 H 4.097841 2.295509 6.132921 3.359039 2.079504 45 H 3.530015 3.835346 6.740263 2.708680 2.046899 46 H 4.207521 4.673683 5.548233 2.578860 5.132326 47 H 3.481098 4.402413 6.595637 3.916703 5.940371 48 H 4.618619 3.530993 4.882546 3.303010 5.218971 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470695 6.433661 0.000000 9 N 9.213609 11.324265 7.629218 0.000000 10 C 1.319478 1.359539 5.757503 10.016219 0.000000 11 C 2.201929 1.320056 5.656250 11.365720 2.088284 12 C 2.433888 3.602150 3.347009 10.005406 3.473433 13 C 3.282271 4.361555 2.971125 10.019761 4.255469 14 C 4.613236 5.856033 2.478040 10.050357 5.709913 15 C 5.706747 6.850628 3.165542 10.352483 6.719643 16 C 4.740994 6.423299 1.301393 8.886039 6.000156 17 C 6.087749 8.068854 2.308038 7.753330 7.405027 18 C 5.291369 7.393416 1.381205 6.860458 6.598301 19 C 8.286364 10.449381 6.488660 1.157800 9.171167 20 C 5.678533 7.904940 2.466498 5.386241 6.910499 21 C 6.593792 8.840146 3.731548 4.830830 7.790154 22 C 7.315503 9.569822 4.876911 3.508052 8.409573 23 C 7.228520 9.448548 5.082840 2.596128 8.228999 24 C 6.402893 8.577997 4.250875 3.509152 7.398186 25 C 5.572173 7.763711 2.869468 4.832729 6.694392 26 C 3.974821 4.258989 4.436162 11.377573 4.571717 27 C 4.318664 4.307254 5.220206 11.593860 4.644910 28 C 5.384509 4.840117 6.568732 12.923445 5.462071 29 C 6.077337 5.305197 7.225926 13.985089 6.143877 30 C 5.838466 5.262130 6.684976 13.814213 6.087990 31 C 4.854524 4.757423 5.348729 12.572536 5.350209 32 H 2.099379 2.151779 6.388355 9.748115 1.080648 33 H 3.230187 2.150226 6.131350 12.296031 3.149486 34 H 3.196841 4.953829 1.989091 8.185380 4.315624 35 H 5.108312 6.105189 3.321277 10.944461 6.143884 36 H 6.963820 8.968233 3.350659 7.705480 8.270204 37 H 6.962662 9.159945 4.068352 5.637023 8.184480 38 H 8.148848 10.386802 5.836389 3.486448 9.215174 39 H 6.656522 8.724223 4.893680 3.488566 7.530048 40 H 5.151300 7.234358 2.520568 5.648858 6.243725 41 H 4.115273 4.381552 4.989534 10.819202 4.448722 42 H 7.014242 6.012433 8.301158 14.995909 6.952537 43 H 6.635147 5.943232 7.431674 14.705203 6.862589 44 H 3.262828 3.973292 4.035746 10.906590 4.128597 45 H 2.517035 4.195414 2.730806 9.136821 3.752597 46 H 5.578993 6.864209 2.969661 9.615359 6.578044 47 H 6.621082 7.852112 3.465557 10.532011 7.696640 48 H 6.030043 6.830242 4.170465 11.310898 6.892791 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337440 1.550170 0.000000 14 C 4.755680 2.547985 1.560060 0.000000 15 C 5.825990 3.914211 2.550751 1.534577 0.000000 16 C 5.433954 2.956612 2.519084 1.506594 2.483368 17 C 7.215272 4.762295 4.811548 3.914158 4.678278 18 C 6.676618 4.354656 4.269940 3.670101 4.345204 19 C 10.405482 8.932884 8.939953 8.923899 9.256553 20 C 7.401353 5.332706 5.288853 4.937122 5.476647 21 C 8.389619 6.364630 6.525131 6.143611 6.766516 22 C 9.275378 7.444753 7.595383 7.343221 7.880831 23 C 9.276384 7.635807 7.630922 7.538007 7.919841 24 C 8.393862 6.804100 6.610702 6.600945 6.860493 25 C 7.410508 5.606961 5.353546 5.237960 5.549771 26 C 3.204839 2.506216 1.524008 2.531158 3.007444 27 C 3.585763 3.567372 2.536667 3.624138 3.676921 28 C 4.216054 4.697442 3.806866 4.769541 4.686276 29 C 4.522017 5.053058 4.347782 5.121565 5.140119 30 C 4.220722 4.367317 3.843091 4.414620 4.682505 31 C 3.565570 3.090521 2.553927 3.112108 3.645289 32 H 3.131690 4.459108 5.181267 6.615911 7.564968 33 H 1.081526 2.858232 3.533778 4.812068 5.838681 34 H 4.330531 2.639194 1.931184 2.516924 3.080896 35 H 4.882069 2.764149 2.165461 1.093078 2.160175 36 H 8.138569 5.719217 5.869583 4.950120 5.679302 37 H 8.625096 6.510639 6.807011 6.303885 7.043729 38 H 10.114081 8.304139 8.555286 8.274774 8.862228 39 H 8.648566 7.269351 6.960569 7.081602 7.203307 40 H 6.857356 5.126927 4.641874 4.613465 4.772119 41 H 3.892992 3.818178 2.738816 3.875534 3.820465 42 H 5.345608 6.097971 5.430693 6.173529 6.109563 43 H 4.877161 5.043946 4.688094 5.085036 5.399724 44 H 2.739821 1.091309 2.188556 2.812835 4.236301 45 H 3.312785 1.091497 2.178737 2.764237 4.187530 46 H 5.995597 4.196730 2.768767 2.164384 1.091919 47 H 6.786045 4.711300 3.502285 2.170086 1.092080 48 H 5.787705 4.240021 2.811285 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737537 6.609166 5.702665 0.000000 20 C 3.595658 2.535438 1.474314 4.228442 0.000000 21 C 4.715911 3.024814 2.502026 3.721408 1.400894 22 C 5.973025 4.402656 3.774264 2.455102 2.421012 23 C 6.315638 5.195997 4.264348 1.438328 2.790115 24 C 5.539659 4.938898 3.764967 2.455422 2.420930 25 C 4.155419 3.758408 2.487088 3.722705 1.400266 26 C 3.861097 6.236581 5.760362 10.324584 6.780056 27 C 4.887740 7.254507 6.588923 10.604566 7.422726 28 C 6.137822 8.539375 7.938886 11.952561 8.804178 29 C 6.574855 8.973960 8.562233 12.974722 9.576882 30 C 5.853880 8.177504 7.947017 12.754518 9.093685 31 C 4.505687 6.812047 6.585293 11.493607 7.752667 32 H 6.794369 8.027858 7.129910 8.996360 7.234661 33 H 5.689549 7.596752 7.198253 11.304595 8.074373 34 H 2.498504 4.254629 3.238587 7.131602 3.837372 35 H 2.120639 4.258132 4.328281 9.804372 5.703438 36 H 3.489110 1.079825 2.209508 6.601062 2.936014 37 H 4.817922 2.735726 2.724554 4.588808 2.160536 38 H 6.862126 5.069345 4.649798 2.672808 3.405717 39 H 6.185186 5.879165 4.636420 2.673509 3.405666 40 H 3.775444 4.026360 2.685159 4.598348 2.150295 41 H 4.926455 7.183792 6.342019 9.873579 6.990611 42 H 7.640132 10.040748 9.640467 14.000249 10.650481 43 H 6.487056 8.716796 8.629862 13.627481 9.850512 44 H 3.345140 5.071575 4.942278 9.817382 6.063244 45 H 2.569436 3.921448 3.503317 8.052699 4.427196 46 H 2.756639 4.792204 4.175581 8.556127 5.070432 47 H 2.695588 4.495192 4.396649 9.427660 5.582061 48 H 3.437607 5.711952 5.399996 10.231236 6.522187 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791004 2.428474 1.398923 0.000000 25 C 2.416862 2.791649 2.407601 1.387000 0.000000 26 C 8.039710 9.088901 9.052710 7.960430 6.744941 27 C 8.742988 9.662099 9.429781 8.224119 7.130893 28 C 10.124851 11.048129 10.798508 9.574704 8.501710 29 C 10.856429 11.878748 11.758052 10.592730 9.439686 30 C 10.305060 11.424563 11.465022 10.395843 9.157447 31 C 8.941659 10.082143 10.177897 9.157419 7.889918 32 H 8.031644 8.485549 8.196304 7.411085 6.895986 33 H 9.086082 10.059251 10.122952 9.227768 8.162423 34 H 5.161040 6.046582 5.877826 4.761843 3.580742 35 H 6.797588 8.069331 8.395015 7.546208 6.170054 36 H 2.925175 4.245385 5.260730 5.278629 4.282403 37 H 1.084723 2.136000 3.387078 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408798 3.875633 39 H 3.875114 3.408974 2.155311 1.084138 2.150646 40 H 3.397181 3.875420 3.392465 2.145665 1.083807 41 H 8.332249 9.136731 8.770671 7.509912 6.517872 42 H 11.935851 12.948641 12.801979 11.617371 10.484445 43 H 11.011499 12.183036 12.309364 11.289484 10.019122 44 H 7.008771 8.169572 8.490053 7.733590 6.498941 45 H 5.361618 6.453576 6.740617 6.028597 4.845811 46 H 6.427407 7.413033 7.282408 6.126830 4.895348 47 H 6.781914 7.935286 8.076649 7.110692 5.798475 48 H 7.826843 8.927760 8.917577 7.806775 6.524800 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540786 5.471702 6.257608 7.030404 7.084628 33 H 3.038463 3.522476 3.890488 3.874880 3.430507 34 H 3.200153 3.616441 5.002471 5.883955 5.639436 35 H 2.741855 4.021311 4.968901 5.020347 4.064577 36 H 7.287542 8.328402 9.606743 10.007806 9.164816 37 H 8.326356 9.168274 10.531935 11.147231 10.472190 38 H 10.062392 10.680536 12.066687 12.865791 12.364987 39 H 8.198358 8.280082 9.582899 10.695501 10.638736 40 H 5.936216 6.206485 7.557916 8.548002 8.358870 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166665 1.083613 44 H 2.743349 3.986063 4.912554 4.963854 4.030661 45 H 3.457080 4.471207 5.688125 6.112648 5.416161 46 H 3.348594 3.696518 4.803838 5.520227 5.293094 47 H 4.008414 4.732346 5.658977 5.992656 5.437892 48 H 2.668312 3.178567 3.940602 4.284061 3.914597 31 32 33 34 35 31 C 0.000000 32 H 6.387143 0.000000 33 H 2.975623 4.164453 0.000000 34 H 4.435080 4.943887 4.908509 0.000000 35 H 2.795158 7.125468 4.727496 3.521259 0.000000 36 H 7.803594 8.848347 8.522564 5.294931 5.201030 37 H 9.090509 8.495964 9.251940 5.689624 6.804120 38 H 11.009117 9.252738 10.899785 7.070268 8.938503 39 H 9.472643 7.447783 9.512665 5.041693 8.089517 40 H 7.147419 6.504704 7.574818 2.790628 5.628674 41 H 3.371744 5.127977 4.106681 3.184374 4.515704 42 H 3.388299 7.790224 4.636807 6.936790 6.027325 43 H 2.134360 7.879033 3.949452 6.557288 4.532516 44 H 2.796462 5.164341 2.700440 3.627732 2.583765 45 H 4.097980 4.600113 3.801259 2.521777 3.093834 46 H 4.290353 7.312733 6.170740 2.632702 3.062786 47 H 4.443581 8.541660 6.760768 3.904556 2.515626 48 H 3.114254 7.776428 5.645506 3.731962 2.484139 36 37 38 39 40 36 H 0.000000 37 H 2.306154 0.000000 38 H 4.709959 2.464868 0.000000 39 H 6.292963 4.959580 4.301173 0.000000 40 H 4.751915 4.297531 4.959421 2.479879 0.000000 41 H 8.260557 8.870306 10.178177 7.461098 5.545934 42 H 11.070019 12.230332 13.939966 11.681288 9.573483 43 H 9.652070 11.092760 13.090125 11.586761 9.264999 44 H 5.958069 7.007079 8.971868 8.262562 6.071538 45 H 4.827685 5.469998 7.274790 6.601227 4.537710 46 H 5.805247 6.863057 8.440570 6.354944 4.010061 47 H 5.388759 6.970683 8.869147 7.527285 5.132163 48 H 6.710786 8.106387 9.919707 8.072586 5.681666 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529593 0.000000 44 H 4.479959 5.961023 4.502684 0.000000 45 H 4.552126 7.167961 6.064806 1.778414 0.000000 46 H 3.525003 6.483662 6.129863 4.755640 4.375155 47 H 4.897464 6.913620 6.022617 4.918741 4.847404 48 H 3.518082 5.187038 4.626092 4.443802 4.750873 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361363 0.0722606 0.0650453 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9205344039 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000046 0.000008 -0.000004 Rot= 1.000000 -0.000000 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1113. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2908 2773. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2938. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3122 1512. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 A.U. after 4 cycles NFock= 4 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 0.000000028 -0.000003141 -0.000001481 2 9 -0.000001053 -0.000001463 -0.000000389 3 9 0.000001310 0.000003432 0.000001152 4 8 0.000000581 0.000001205 -0.000000020 5 7 -0.000002094 0.000001023 0.000001098 6 7 -0.000002384 0.000001338 0.000001403 7 7 -0.000003665 0.000002812 0.000002425 8 7 0.000000669 -0.000000918 -0.000000345 9 7 0.000001140 0.000001222 0.000000210 10 6 -0.000002938 0.000002388 0.000001861 11 6 -0.000002636 0.000001222 0.000001245 12 6 -0.000001670 -0.000000130 0.000000493 13 6 0.000000104 -0.000000238 0.000000073 14 6 0.000000678 -0.000001181 -0.000000753 15 6 0.000002089 -0.000000963 -0.000001139 16 6 0.000000310 -0.000001982 -0.000001038 17 6 0.000000142 -0.000003393 -0.000001623 18 6 0.000000459 -0.000001647 -0.000000798 19 6 0.000001273 0.000000661 -0.000000052 20 6 0.000000585 -0.000001098 -0.000000685 21 6 0.000000069 -0.000001737 -0.000000859 22 6 0.000000196 -0.000001113 -0.000000631 23 6 0.000000853 0.000000099 -0.000000232 24 6 0.000001407 0.000000710 -0.000000182 25 6 0.000001254 0.000000079 -0.000000311 26 6 0.000000046 0.000000621 0.000000284 27 6 0.000000761 0.000001717 0.000000556 28 6 0.000000823 0.000002242 0.000000682 29 6 0.000000223 0.000001493 0.000000625 30 6 -0.000000319 0.000000218 0.000000280 31 6 -0.000000465 -0.000000008 -0.000000102 32 1 -0.000003171 0.000003304 0.000002497 33 1 -0.000002831 0.000000945 0.000001401 34 1 0.000000555 0.000000565 0.000000241 35 1 0.000000181 -0.000001878 -0.000000900 36 1 -0.000000084 -0.000003874 -0.000001722 37 1 -0.000000488 -0.000002694 -0.000001069 38 1 -0.000000177 -0.000001631 -0.000000656 39 1 0.000001957 0.000001665 0.000000145 40 1 0.000001677 0.000000572 -0.000000264 41 1 0.000001099 0.000002347 0.000000768 42 1 0.000000353 0.000001871 0.000000750 43 1 -0.000000725 -0.000000405 0.000000074 44 1 -0.000002086 -0.000001044 0.000000247 45 1 -0.000001655 -0.000000648 0.000000280 46 1 0.000002653 -0.000000154 -0.000000877 47 1 0.000002663 -0.000001801 -0.000001643 48 1 0.000002302 -0.000000607 -0.000001018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003874 RMS 0.000001447 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 0.000000091 Search for a local minimum. Step number 206 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 206 DE= 1.23D-11 DEPred=-2.48D-11 R=-4.96D-01 Trust test=-4.96D-01 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04586 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-1.53178113D-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= 2.21330461D-03 Quartic linear search produced a step of -0.61679. Iteration 1 RMS(Cart)= 0.00001554 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 -0.00000 0.00000 0.00000 0.00000 3.27811 R2 3.24509 -0.00000 0.00000 0.00000 0.00000 3.24509 R3 2.55847 -0.00000 0.00000 0.00000 0.00000 2.55847 R4 2.53827 -0.00000 -0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 -0.00000 -0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 0.00000 0.00000 0.00000 0.00000 1.84069 R7 2.54744 -0.00000 -0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 -0.00000 -0.00000 0.00000 -0.00000 2.54279 R9 2.73856 -0.00000 -0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R11 2.56916 0.00000 0.00000 -0.00000 0.00000 2.56916 R12 2.49454 -0.00000 -0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 0.00000 0.00000 -0.00000 0.00000 2.45928 R14 2.61010 -0.00000 -0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 -0.00000 -0.00000 0.00000 -0.00000 2.18792 R16 2.04213 0.00000 0.00000 -0.00000 0.00000 2.04213 R17 2.04379 -0.00000 -0.00000 0.00000 -0.00000 2.04379 R18 2.92940 0.00000 0.00000 0.00000 0.00000 2.92940 R19 2.06227 -0.00000 -0.00000 -0.00000 -0.00000 2.06227 R20 2.06263 0.00000 -0.00000 -0.00000 -0.00000 2.06263 R21 2.94809 0.00000 -0.00000 -0.00000 -0.00000 2.94809 R22 2.87996 0.00000 0.00000 0.00000 0.00000 2.87996 R23 2.89993 0.00000 0.00000 0.00000 0.00000 2.89993 R24 2.84705 0.00000 0.00000 0.00000 0.00000 2.84705 R25 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 R26 2.06343 0.00000 0.00000 0.00000 0.00000 2.06343 R27 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R28 2.06416 0.00000 0.00000 -0.00000 0.00000 2.06416 R29 2.58320 -0.00000 -0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 -0.00000 0.00000 0.00000 0.00000 2.04057 R31 2.78605 -0.00000 -0.00000 0.00000 -0.00000 2.78605 R32 2.71805 0.00000 0.00000 -0.00000 0.00000 2.71805 R33 2.64731 -0.00000 -0.00000 0.00000 -0.00000 2.64731 R34 2.64612 -0.00000 -0.00000 0.00000 -0.00000 2.64612 R35 2.61895 -0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R37 2.64540 0.00000 0.00000 -0.00000 -0.00000 2.64540 R38 2.04852 0.00000 0.00000 -0.00000 0.00000 2.04852 R39 2.64358 0.00000 0.00000 -0.00000 0.00000 2.64358 R40 2.62105 -0.00000 -0.00000 -0.00000 -0.00000 2.62105 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63477 0.00000 0.00000 -0.00000 0.00000 2.63477 R44 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R45 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R46 2.04525 0.00000 0.00000 0.00000 0.00000 2.04525 R47 2.61831 -0.00000 -0.00000 -0.00000 -0.00000 2.61831 R48 2.62919 -0.00000 -0.00000 0.00000 -0.00000 2.62919 R49 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61670 -0.00000 -0.00000 -0.00000 -0.00000 2.61669 R51 2.04773 -0.00000 -0.00000 0.00000 -0.00000 2.04773 A1 1.56221 -0.00000 -0.00000 0.00000 -0.00000 1.56221 A2 1.87019 0.00000 -0.00000 0.00000 -0.00000 1.87019 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11009 0.00000 0.00000 0.00000 0.00000 2.11009 A5 2.25696 -0.00000 -0.00000 -0.00000 -0.00000 2.25696 A6 1.79034 -0.00000 -0.00000 -0.00000 -0.00000 1.79034 A7 1.78701 -0.00000 -0.00000 -0.00000 -0.00000 1.78701 A8 1.95474 0.00000 -0.00000 0.00000 -0.00000 1.95474 A9 2.00678 0.00000 0.00000 0.00000 0.00000 2.00678 A10 2.12408 -0.00000 -0.00000 -0.00000 -0.00000 2.12408 A11 2.15231 -0.00000 -0.00000 -0.00000 -0.00000 2.15231 A12 1.92665 -0.00000 -0.00000 -0.00000 -0.00000 1.92665 A13 2.14307 -0.00000 -0.00000 -0.00000 -0.00000 2.14307 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94488 -0.00000 0.00000 -0.00000 0.00000 1.94488 A16 1.90357 -0.00000 -0.00000 0.00000 -0.00000 1.90357 A17 1.85871 0.00000 0.00000 0.00000 0.00000 1.85871 A18 1.93203 0.00000 -0.00000 -0.00000 -0.00000 1.93203 A19 1.91832 -0.00000 0.00000 0.00000 0.00000 1.91832 A20 1.90455 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -3.12782 D28 0.01246 0.00000 0.00000 0.00000 0.00000 0.01247 D29 3.14082 0.00000 0.00000 -0.00000 -0.00000 3.14082 D30 0.94174 0.00000 0.00001 0.00000 0.00001 0.94175 D31 3.06947 0.00000 0.00001 0.00000 0.00001 3.06948 D32 -1.09819 0.00000 0.00001 0.00000 0.00001 -1.09818 D33 3.06345 -0.00000 0.00001 0.00000 0.00001 3.06346 D34 -1.09201 0.00000 0.00001 0.00000 0.00001 -1.09200 D35 1.02352 0.00000 0.00001 0.00000 0.00001 1.02353 D36 -1.11455 0.00000 0.00001 0.00000 0.00001 -1.11454 D37 1.01318 0.00000 0.00001 0.00000 0.00001 1.01319 D38 3.12871 0.00000 0.00001 0.00000 0.00001 3.12872 D39 -1.00647 0.00000 0.00000 -0.00000 -0.00000 -1.00647 D40 1.11664 0.00000 0.00000 -0.00000 0.00000 1.11664 D41 -3.10193 0.00000 0.00000 -0.00000 0.00000 -3.10193 D42 -3.12332 0.00000 -0.00000 -0.00000 -0.00000 -3.12332 D43 -1.00021 0.00000 0.00000 -0.00000 -0.00000 -1.00022 D44 1.06441 0.00000 0.00000 -0.00000 -0.00000 1.06441 D45 1.05574 -0.00000 0.00000 -0.00000 -0.00000 1.05574 D46 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0.00000 -0.00000 0.00000 -0.00000 0.00408 D101 -3.11013 -0.00000 -0.00000 0.00000 -0.00000 -3.11013 D102 0.02546 0.00000 -0.00000 -0.00000 -0.00000 0.02546 D103 0.00023 0.00000 -0.00000 -0.00000 -0.00000 0.00023 D104 3.13583 0.00000 0.00000 -0.00000 0.00000 3.13583 D105 -0.02050 -0.00000 0.00000 -0.00000 0.00000 -0.02050 D106 3.10838 -0.00000 0.00000 -0.00000 0.00000 3.10838 D107 -3.13041 -0.00000 -0.00000 0.00000 -0.00000 -3.13041 D108 -0.00154 -0.00000 0.00000 0.00000 0.00000 -0.00154 D109 3.14065 0.00000 0.00000 -0.00000 0.00000 3.14065 D110 0.00121 0.00000 0.00000 -0.00000 -0.00000 0.00121 D111 0.00507 0.00000 -0.00000 0.00000 0.00000 0.00507 D112 -3.13437 -0.00000 -0.00000 0.00000 -0.00000 -3.13437 D113 -3.14079 -0.00000 -0.00000 0.00000 -0.00000 -3.14079 D114 -0.00006 -0.00000 -0.00000 0.00000 -0.00000 -0.00006 D115 -0.00135 -0.00000 0.00000 0.00000 0.00000 -0.00135 D116 3.13938 0.00000 0.00000 0.00000 0.00000 3.13938 D117 0.00006 0.00000 -0.00000 0.00000 -0.00000 0.00006 D118 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D119 -3.14066 -0.00000 -0.00000 0.00000 -0.00000 -3.14066 D120 -0.00021 0.00000 -0.00000 0.00000 0.00000 -0.00021 D121 3.13044 0.00000 0.00000 -0.00000 0.00000 3.13044 D122 0.00140 0.00000 0.00000 -0.00000 -0.00000 0.00140 D123 -0.01003 0.00000 0.00000 -0.00000 0.00000 -0.01003 D124 -3.13907 -0.00000 -0.00000 -0.00000 -0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.593681D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963058 7.943652 6.660943 2 9 0 -2.017628 10.800381 2.891127 3 9 0 2.343921 9.541013 -0.062677 4 8 0 1.107462 8.410675 4.434446 5 7 0 1.136154 11.165376 5.059630 6 7 0 2.178845 10.894591 5.870001 7 7 0 2.712436 12.542361 4.419270 8 7 0 -0.481844 7.355706 6.489848 9 7 0 3.710807 4.230028 12.044738 10 6 0 3.096934 11.744510 5.450746 11 6 0 1.473365 12.143675 4.199499 12 6 0 -0.086397 10.390985 5.135923 13 6 0 -0.045359 9.171873 4.179310 14 6 0 -1.329330 8.305124 4.363569 15 6 0 -1.300550 7.076328 3.444789 16 6 0 -1.461621 7.858352 5.796301 17 6 0 -2.194847 7.254269 8.033340 18 6 0 -0.875562 7.013308 7.768705 19 6 0 2.937369 4.702984 11.324594 20 6 0 0.107871 6.426487 8.697200 21 6 0 -0.142411 6.376750 10.074658 22 6 0 0.779872 5.809625 10.939786 23 6 0 1.975708 5.289845 10.430396 24 6 0 2.242097 5.342165 9.058067 25 6 0 1.310308 5.908365 8.200773 26 6 0 0.057524 9.665800 2.741239 27 6 0 1.171727 9.358322 1.961515 28 6 0 1.260264 9.850188 0.668261 29 6 0 0.278753 10.647964 0.102631 30 6 0 -0.837668 10.960969 0.871632 31 6 0 -0.925920 10.468052 2.162611 32 1 0 4.074878 11.795159 5.907757 33 1 0 0.791985 12.527151 3.452260 34 1 0 0.984166 7.984370 5.301533 35 1 0 -2.195673 8.924088 4.116276 36 1 0 -2.751501 7.048867 8.935542 37 1 0 -1.056115 6.799151 10.478821 38 1 0 0.585213 5.774192 12.005608 39 1 0 3.171178 4.938514 8.671764 40 1 0 1.505899 5.946672 7.135449 41 1 0 1.964084 8.743460 2.368313 42 1 0 0.391091 11.011732 -0.911550 43 1 0 -1.638645 11.580999 0.486644 44 1 0 -0.933312 11.037696 4.900435 45 1 0 -0.173316 10.049996 6.169140 46 1 0 -0.411226 6.478194 3.653662 47 1 0 -2.187162 6.460180 3.608861 48 1 0 -1.280128 7.382867 2.396578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823511 0.000000 3 F 8.713362 5.416095 0.000000 4 O 4.663104 4.225958 4.799023 0.000000 5 N 5.454104 3.844733 5.507748 2.824899 0.000000 6 N 5.981037 5.147131 6.087372 3.062437 1.348047 7 N 7.640973 5.267184 5.406639 4.432494 2.188793 8 N 2.555656 5.212985 7.462982 2.804198 4.379158 9 N 9.344341 12.640138 13.291517 9.064863 10.174459 10 C 7.254971 5.796703 5.985003 4.013143 2.081592 11 C 6.586407 3.962740 5.069306 3.758241 1.345588 12 C 4.073120 2.989376 5.801237 2.416401 1.449184 13 C 4.022437 2.863791 4.882559 1.404818 2.478909 14 C 2.842122 2.977944 5.883184 2.440107 3.839812 15 C 3.722880 3.832665 5.626648 2.925479 5.026485 16 C 1.734703 4.171897 7.186176 2.959712 4.269371 17 C 1.717227 6.248894 9.559033 5.019418 5.935931 18 C 2.539747 6.279889 8.836567 4.123384 5.350304 19 C 8.189420 11.526214 12.386632 8.035525 9.179142 20 C 3.984813 7.573585 9.562199 4.807000 6.061877 21 C 4.697305 8.642226 10.906878 6.124624 7.050970 22 C 6.072239 9.874947 11.722786 7.013716 7.961610 23 C 6.755951 10.156442 11.327515 6.815045 8.004489 24 C 6.293455 9.271923 10.041349 5.664011 7.149853 25 C 4.977462 7.949800 9.085654 4.526358 6.126441 26 C 5.239637 2.369810 3.620100 2.354711 2.964305 27 C 6.417349 3.621561 2.346225 2.649067 3.586785 28 C 7.575195 4.072907 1.343195 4.034811 4.585765 29 C 7.799622 3.615565 2.348954 4.945386 5.057142 30 C 6.865684 2.344451 3.607177 4.793869 4.634337 31 C 5.545947 1.353885 4.062410 3.678136 3.623691 32 H 8.058160 6.870828 6.612373 4.736131 3.122827 33 H 6.738283 3.345225 4.866242 4.243771 2.134601 34 H 4.174953 4.769774 5.748636 0.974052 3.193809 35 H 2.832925 2.247925 6.200981 3.357905 4.124847 36 H 2.453405 7.151740 10.636826 6.083254 6.861647 37 H 4.418428 8.631770 11.410576 6.619104 7.296409 38 H 6.772165 10.728985 12.764227 8.034069 8.809938 39 H 7.120611 9.731442 9.907463 5.854032 7.480818 40 H 4.917790 7.347653 8.089165 3.677700 5.628552 41 H 6.583547 4.512016 2.586519 2.261295 3.714072 42 H 8.832106 4.506323 2.587884 5.988185 6.019445 43 H 7.287410 2.556273 4.508229 5.759966 5.365115 44 H 4.097849 2.295513 6.132928 3.359039 2.079503 45 H 3.530045 3.835354 6.740259 2.708676 2.046899 46 H 4.207512 4.673680 5.548232 2.578860 5.132329 47 H 3.481078 4.402412 6.595638 3.916704 5.940372 48 H 4.618608 3.530990 4.882547 3.303012 5.218969 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470703 6.433670 0.000000 9 N 9.213614 11.324283 7.629219 0.000000 10 C 1.319479 1.359539 5.757515 10.016237 0.000000 11 C 2.201929 1.320056 5.656252 11.365726 2.088284 12 C 2.433888 3.602149 3.347000 10.005392 3.473433 13 C 3.282268 4.361560 2.971122 10.019758 4.255469 14 C 4.613239 5.856036 2.478041 10.050360 5.709916 15 C 5.706749 6.850634 3.165551 10.352499 6.719646 16 C 4.741010 6.423310 1.301393 8.886040 6.000171 17 C 6.087788 8.068882 2.308038 7.753328 7.405066 18 C 5.291393 7.393434 1.381205 6.860457 6.598327 19 C 8.286371 10.449398 6.488661 1.157800 9.171185 20 C 5.678551 7.904958 2.466499 5.386240 6.910523 21 C 6.593805 8.840154 3.731546 4.830830 7.790171 22 C 7.315512 9.569831 4.876909 3.508051 8.409589 23 C 7.228530 9.448565 5.082840 2.596128 8.229019 24 C 6.402906 8.578023 4.250877 3.509153 7.398212 25 C 5.572191 7.763738 2.869472 4.832729 6.694421 26 C 3.974806 4.258984 4.436161 11.377574 4.571703 27 C 4.318643 4.307255 5.220207 11.593865 4.644894 28 C 5.384484 4.840110 6.568733 12.923451 5.462048 29 C 6.077313 5.305179 7.225926 13.985092 6.143849 30 C 5.838446 5.262107 6.684974 13.814213 6.087964 31 C 4.854508 4.757406 5.348727 12.572534 5.350190 32 H 2.099379 2.151779 6.388372 9.748143 1.080648 33 H 3.230186 2.150226 6.131347 12.296033 3.149486 34 H 3.196843 4.953846 1.989094 8.185381 4.315635 35 H 5.108312 6.105182 3.321276 10.944460 6.143881 36 H 6.963867 8.968266 3.350659 7.705476 8.270251 37 H 6.962673 9.159945 4.068347 5.637023 8.184493 38 H 8.148854 10.386805 5.836386 3.486446 9.215186 39 H 6.656535 8.724256 4.893684 3.488567 7.530077 40 H 5.151322 7.234395 2.520574 5.648859 6.243760 41 H 4.115253 4.381564 4.989536 10.819210 4.448712 42 H 7.014216 6.012413 8.301158 14.995913 6.952507 43 H 6.635128 5.943204 7.431672 14.705201 6.862561 44 H 3.262830 3.973288 4.035729 10.906568 4.128596 45 H 2.517039 4.195413 2.730795 9.136798 3.752599 46 H 5.578996 6.864222 2.969674 9.615381 6.578052 47 H 6.621085 7.852117 3.465568 10.532029 7.696645 48 H 6.030039 6.830244 4.170474 11.310916 6.892789 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337445 1.550170 0.000000 14 C 4.755680 2.547985 1.560059 0.000000 15 C 5.825993 3.914212 2.550751 1.534577 0.000000 16 C 5.433959 2.956614 2.519086 1.506594 2.483368 17 C 7.215290 4.762307 4.811554 3.914158 4.678272 18 C 6.676627 4.354655 4.269940 3.670101 4.345208 19 C 10.405487 8.932870 8.939950 8.923901 9.256568 20 C 7.401360 5.332699 5.288852 4.937123 5.476656 21 C 8.389616 6.364615 6.525125 6.143609 6.766525 22 C 9.275375 7.444736 7.595377 7.343220 7.880842 23 C 9.276390 7.635794 7.630919 7.538008 7.919854 24 C 8.393878 6.804093 6.610703 6.600950 6.860508 25 C 7.410525 5.606957 5.353548 5.237965 5.549783 26 C 3.204838 2.506216 1.524008 2.531158 3.007444 27 C 3.585770 3.567371 2.536667 3.624139 3.676922 28 C 4.216056 4.697442 3.806866 4.769541 4.686276 29 C 4.522010 5.053059 4.347782 5.121565 5.140118 30 C 4.220706 4.367318 3.843092 4.414620 4.682503 31 C 3.565557 3.090522 2.553928 3.112108 3.645288 32 H 3.131690 4.459108 5.181266 6.615915 7.564973 33 H 1.081526 2.858230 3.533785 4.812065 5.838684 34 H 4.330544 2.639191 1.931183 2.516928 3.080903 35 H 4.882060 2.764148 2.165461 1.093078 2.160175 36 H 8.138591 5.719233 5.869591 4.950120 5.679294 37 H 8.625085 6.510620 6.807002 6.303880 7.043734 38 H 10.114073 8.304120 8.555278 8.274772 8.862239 39 H 8.648588 7.269347 6.960573 7.081609 7.203323 40 H 6.857383 5.126931 4.641882 4.613473 4.772132 41 H 3.893008 3.818177 2.738816 3.875534 3.820466 42 H 5.345599 6.097971 5.430693 6.173529 6.109562 43 H 4.877141 5.043947 4.688095 5.085035 5.399722 44 H 2.739816 1.091309 2.188556 2.812829 4.236297 45 H 3.312784 1.091497 2.178737 2.764242 4.187535 46 H 5.995606 4.196730 2.768766 2.164384 1.091919 47 H 6.786046 4.711301 3.502286 2.170087 1.092080 48 H 5.787706 4.240021 2.811286 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737537 6.609164 5.702665 0.000000 20 C 3.595658 2.535438 1.474314 4.228442 0.000000 21 C 4.715909 3.024816 2.502026 3.721408 1.400894 22 C 5.973023 4.402656 3.774264 2.455102 2.421011 23 C 6.315639 5.195996 4.264348 1.438328 2.790114 24 C 5.539661 4.938896 3.764966 2.455422 2.420930 25 C 4.155421 3.758405 2.487088 3.722705 1.400266 26 C 3.861098 6.236585 5.760363 10.324584 6.780056 27 C 4.887742 7.254511 6.588925 10.604570 7.422729 28 C 6.137823 8.539378 7.938888 11.952565 8.804181 29 C 6.574855 8.973963 8.562235 12.974725 9.576883 30 C 5.853881 8.177507 7.947017 12.754517 9.093684 31 C 4.505687 6.812051 6.585293 11.493605 7.752666 32 H 6.794387 8.027904 7.129943 8.996388 7.234693 33 H 5.689548 7.596758 7.198255 11.304596 8.074373 34 H 2.498510 4.254638 3.238593 7.131603 3.837375 35 H 2.120639 4.258132 4.328280 9.804371 5.703437 36 H 3.489110 1.079825 2.209507 6.601059 2.936013 37 H 4.817918 2.735731 2.724554 4.588808 2.160536 38 H 6.862123 5.069347 4.649797 2.672808 3.405717 39 H 6.185189 5.879161 4.636420 2.673509 3.405666 40 H 3.775448 4.026356 2.685159 4.598348 2.150295 41 H 4.926456 7.183796 6.342022 9.873586 6.990615 42 H 7.640132 10.040750 9.640468 14.000252 10.650482 43 H 6.487057 8.716799 8.629862 13.627478 9.850510 44 H 3.345133 5.071576 4.942267 9.817360 6.063228 45 H 2.569444 3.921469 3.503317 8.052676 4.427185 46 H 2.756641 4.792200 4.175588 8.556148 5.070445 47 H 2.695587 4.495181 4.396652 9.427677 5.582070 48 H 3.437607 5.711947 5.400000 10.231252 6.522196 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791004 2.428474 1.398923 0.000000 25 C 2.416862 2.791649 2.407601 1.387000 0.000000 26 C 8.039706 9.088897 9.052710 7.960434 6.744946 27 C 8.742987 9.662099 9.429784 8.224127 7.130901 28 C 10.124849 11.048129 10.798512 9.574713 8.501718 29 C 10.856425 11.878745 11.758054 10.592737 9.439693 30 C 10.305054 11.424557 11.465021 10.395847 9.157452 31 C 8.941652 10.082137 10.177895 9.157422 7.889922 32 H 8.031672 8.485576 8.196334 7.411118 6.896022 33 H 9.086071 10.059242 10.122953 9.227780 8.162436 34 H 5.161041 6.046582 5.877828 4.761848 3.580748 35 H 6.797583 8.069327 8.395013 7.546210 6.170057 36 H 2.925179 4.245387 5.260727 5.278624 4.282397 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408798 3.875633 39 H 3.875114 3.408974 2.155311 1.084138 2.150646 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332250 9.136733 8.770677 7.509921 6.517881 42 H 11.935847 12.948638 12.801982 11.617379 10.484453 43 H 11.011491 12.183028 12.309361 11.289487 10.019126 44 H 7.008746 8.169546 8.490032 7.733576 6.498930 45 H 5.361600 6.453555 6.740596 6.028581 4.845800 46 H 6.427421 7.413050 7.282428 6.126850 4.895365 47 H 6.781924 7.935299 8.076664 7.110707 5.798487 48 H 7.826850 8.927771 8.917592 7.806791 6.524814 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540771 5.471681 6.257578 7.030371 7.084599 33 H 3.038472 3.522499 3.890509 3.874889 3.430500 34 H 3.200153 3.616440 5.002471 5.883955 5.639436 35 H 2.741854 4.021311 4.968901 5.020347 4.064576 36 H 7.287548 8.328407 9.606747 10.007810 9.164821 37 H 8.326347 9.168268 10.531929 11.147222 10.472179 38 H 10.062386 10.680533 12.066684 12.865785 12.364977 39 H 8.198366 8.280093 9.582912 10.695512 10.638744 40 H 5.936226 6.206498 7.557929 8.548015 8.358880 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166665 1.083613 44 H 2.743353 3.986068 4.912560 4.963861 4.030668 45 H 3.457080 4.471204 5.688123 6.112648 5.416164 46 H 3.348593 3.696517 4.803836 5.520224 5.293091 47 H 4.008414 4.732347 5.658978 5.992656 5.437891 48 H 2.668312 3.178569 3.940603 4.284060 3.914594 31 32 33 34 35 31 C 0.000000 32 H 6.387122 0.000000 33 H 2.975615 4.164453 0.000000 34 H 4.435080 4.943898 4.908523 0.000000 35 H 2.795158 7.125467 4.727482 3.521261 0.000000 36 H 7.803600 8.848402 8.522574 5.294941 5.201031 37 H 9.090497 8.495988 9.251919 5.689623 6.804111 38 H 11.009107 9.252761 10.899769 7.070267 8.938497 39 H 9.472649 7.447818 9.512686 5.041698 8.089522 40 H 7.147429 6.504743 7.574843 2.790639 5.628680 41 H 3.371744 5.127961 4.106711 3.184373 4.515704 42 H 3.388299 7.790186 4.636815 6.936790 6.027325 43 H 2.134360 7.879003 3.949436 6.557289 4.532515 44 H 2.796468 5.164341 2.700432 3.627727 2.583757 45 H 4.097983 4.600116 3.801255 2.521769 3.093841 46 H 4.290351 7.312742 6.170750 2.632710 3.062786 47 H 4.443580 8.541667 6.760767 3.904563 2.515627 48 H 3.114253 7.776426 5.645509 3.731969 2.484139 36 37 38 39 40 36 H 0.000000 37 H 2.306166 0.000000 38 H 4.709964 2.464868 0.000000 39 H 6.292956 4.959580 4.301173 0.000000 40 H 4.751907 4.297531 4.959421 2.479880 0.000000 41 H 8.260562 8.870303 10.178177 7.461112 5.545948 42 H 11.070023 12.230323 13.939960 11.681300 9.573496 43 H 9.652075 11.092746 13.090114 11.586768 9.265009 44 H 5.958075 7.007049 8.971837 8.262553 6.071536 45 H 4.827711 5.469979 7.274766 6.601213 4.537706 46 H 5.805240 6.863067 8.440587 6.354965 4.010078 47 H 5.388744 6.970690 8.869160 7.527301 5.132174 48 H 6.710778 8.106390 9.919717 8.072605 5.681681 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529593 0.000000 44 H 4.479962 5.961031 4.502691 0.000000 45 H 4.552120 7.167961 6.064811 1.778414 0.000000 46 H 3.525003 6.483659 6.129859 4.755636 4.375157 47 H 4.897465 6.913619 6.022615 4.918735 4.847410 48 H 3.518086 5.187036 4.626089 4.443800 4.750877 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361363 0.0722606 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9200794128 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000057 0.000009 -0.000005 Rot= 1.000000 -0.000000 -0.000001 0.000001 Ang= -0.00 deg. B after Tr= 0.000029 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2555. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 2365 53. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2555. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2824 1732. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 -0.000000026 -0.000003422 -0.000001559 2 9 -0.000001004 -0.000001411 -0.000000324 3 9 0.000001348 0.000003424 0.000001124 4 8 0.000000565 0.000001046 0.000000239 5 7 -0.000002209 0.000000840 0.000001093 6 7 -0.000002277 0.000001463 0.000001373 7 7 -0.000003276 0.000002474 0.000002182 8 7 0.000000626 -0.000000964 -0.000000616 9 7 0.000001187 0.000001257 0.000000169 10 6 -0.000002982 0.000002593 0.000002044 11 6 -0.000002808 0.000001539 0.000001566 12 6 -0.000001676 -0.000000302 0.000000341 13 6 -0.000000091 -0.000000061 0.000000045 14 6 0.000000659 -0.000001182 -0.000000727 15 6 0.000002162 -0.000000926 -0.000001086 16 6 0.000000576 -0.000001749 -0.000000934 17 6 0.000000133 -0.000003104 -0.000001434 18 6 0.000000460 -0.000001798 -0.000000926 19 6 0.000001306 0.000000551 0.000000142 20 6 0.000000585 -0.000001145 -0.000000699 21 6 0.000000045 -0.000001738 -0.000000880 22 6 0.000000101 -0.000001069 -0.000000539 23 6 0.000000842 0.000000139 -0.000000319 24 6 0.000001445 0.000000711 -0.000000295 25 6 0.000001207 0.000000123 -0.000000341 26 6 0.000000029 0.000000518 0.000000233 27 6 0.000000714 0.000001747 0.000000568 28 6 0.000000755 0.000002246 0.000000739 29 6 0.000000269 0.000001491 0.000000609 30 6 -0.000000317 0.000000245 0.000000229 31 6 -0.000000477 -0.000000168 -0.000000013 32 1 -0.000003189 0.000003288 0.000002468 33 1 -0.000002874 0.000001015 0.000001366 34 1 0.000000529 0.000000620 0.000000134 35 1 0.000000193 -0.000001927 -0.000000926 36 1 -0.000000100 -0.000003839 -0.000001706 37 1 -0.000000468 -0.000002710 -0.000001062 38 1 -0.000000164 -0.000001626 -0.000000646 39 1 0.000001982 0.000001651 0.000000146 40 1 0.000001676 0.000000559 -0.000000242 41 1 0.000001082 0.000002362 0.000000740 42 1 0.000000351 0.000001886 0.000000747 43 1 -0.000000735 -0.000000381 0.000000067 44 1 -0.000002083 -0.000001002 0.000000219 45 1 -0.000001676 -0.000000702 0.000000225 46 1 0.000002633 -0.000000170 -0.000000892 47 1 0.000002662 -0.000001793 -0.000001639 48 1 0.000002309 -0.000000601 -0.000001002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003839 RMS 0.000001443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000274 RMS 0.000000068 Search for a local minimum. Step number 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= -4.14D-11 DEPred=-3.59D-11 R= 1.15D+00 Trust test= 1.15D+00 RLast= 7.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04585 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-9.72001542D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21330455D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002626 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 0.00000 0.00000 3.27811 R2 3.24509 -0.00000 0.00000 0.00000 0.00000 3.24509 R3 2.55847 -0.00000 0.00000 0.00000 0.00000 2.55847 R4 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 -0.00000 0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 0.00000 0.00000 0.00000 0.00000 1.84069 R7 2.54744 0.00000 0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 0.00000 0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R11 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 0.00000 0.00000 0.00000 0.00000 2.45928 R14 2.61010 0.00000 0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 -0.00000 0.00000 -0.00000 -0.00000 2.18792 R16 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 R17 2.04379 0.00000 0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 0.00000 0.00000 0.00000 0.00000 2.92940 R19 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 R20 2.06263 0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.94809 -0.00000 0.00000 -0.00000 -0.00000 2.94808 R22 2.87996 0.00000 0.00000 0.00000 0.00000 2.87996 R23 2.89993 0.00000 0.00000 0.00000 0.00000 2.89993 R24 2.84705 0.00000 0.00000 0.00000 0.00000 2.84705 R25 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 R26 2.06343 0.00000 0.00000 0.00000 0.00000 2.06343 R27 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58320 -0.00000 0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R31 2.78605 -0.00000 0.00000 -0.00000 -0.00000 2.78605 R32 2.71805 0.00000 0.00000 0.00000 0.00000 2.71805 R33 2.64731 -0.00000 0.00000 -0.00000 -0.00000 2.64731 R34 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R35 2.61895 -0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04983 -0.00000 0.00000 0.00000 0.00000 2.04983 R37 2.64540 0.00000 0.00000 0.00000 0.00000 2.64540 R38 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R39 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R40 2.62105 0.00000 0.00000 -0.00000 -0.00000 2.62105 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63477 0.00000 0.00000 0.00000 0.00000 2.63477 R44 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R45 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R46 2.04525 0.00000 0.00000 0.00000 0.00000 2.04525 R47 2.61831 -0.00000 0.00000 -0.00000 -0.00000 2.61831 R48 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61669 -0.00000 0.00000 -0.00000 -0.00000 2.61669 R51 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 A1 1.56221 -0.00000 0.00000 -0.00000 -0.00000 1.56220 A2 1.87019 -0.00000 0.00000 -0.00000 -0.00000 1.87019 A3 1.91396 -0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11009 0.00000 0.00000 0.00000 0.00000 2.11010 A5 2.25696 -0.00000 0.00000 -0.00000 -0.00000 2.25696 A6 1.79034 -0.00000 0.00000 -0.00000 -0.00000 1.79034 A7 1.78701 0.00000 0.00000 -0.00000 -0.00000 1.78701 A8 1.95474 -0.00000 0.00000 -0.00000 -0.00000 1.95474 A9 2.00678 0.00000 0.00000 0.00000 0.00000 2.00678 A10 2.12408 -0.00000 0.00000 -0.00000 -0.00000 2.12408 A11 2.15231 -0.00000 0.00000 -0.00000 -0.00000 2.15231 A12 1.92665 -0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.14307 -0.00000 0.00000 -0.00000 -0.00000 2.14307 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94488 0.00000 0.00000 0.00000 0.00000 1.94488 A16 1.90357 -0.00000 0.00000 -0.00000 -0.00000 1.90357 A17 1.85871 0.00000 0.00000 0.00000 0.00000 1.85871 A18 1.93203 0.00000 0.00000 -0.00000 -0.00000 1.93203 A19 1.91832 -0.00000 0.00000 -0.00000 -0.00000 1.91832 A20 1.90455 0.00000 0.00000 0.00000 0.00000 1.90455 A21 1.91323 -0.00000 0.00000 0.00000 0.00000 1.91323 A22 1.93146 0.00000 0.00000 0.00000 0.00000 1.93146 A23 1.86668 -0.00000 0.00000 -0.00000 -0.00000 1.86668 A24 1.92012 -0.00000 0.00000 -0.00000 -0.00000 1.92012 A25 1.90626 0.00000 0.00000 -0.00000 -0.00000 1.90626 A26 1.92525 0.00000 0.00000 -0.00000 -0.00000 1.92525 A27 1.93770 -0.00000 0.00000 0.00000 0.00000 1.93770 A28 1.92767 -0.00000 0.00000 0.00000 0.00000 1.92767 A29 1.88702 0.00000 0.00000 -0.00000 -0.00000 1.88702 A30 1.91087 0.00000 0.00000 -0.00000 -0.00000 1.91087 A31 1.91011 -0.00000 0.00000 -0.00000 -0.00000 1.91011 A32 1.88964 -0.00000 0.00000 -0.00000 -0.00000 1.88964 A33 1.91705 -0.00000 0.00000 -0.00000 -0.00000 1.91705 A34 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A35 1.92856 -0.00000 0.00000 0.00000 0.00000 1.92856 A36 1.90015 -0.00000 0.00000 0.00000 0.00000 1.90015 A37 1.89871 0.00000 0.00000 -0.00000 -0.00000 1.89871 A38 1.89408 -0.00000 0.00000 -0.00000 -0.00000 1.89408 A39 1.98777 0.00000 0.00000 0.00000 0.00000 1.98777 A40 2.13580 -0.00000 0.00000 -0.00000 -0.00000 2.13580 A41 2.15943 0.00000 0.00000 0.00000 0.00000 2.15943 A42 1.92602 0.00000 0.00000 -0.00000 -0.00000 1.92602 A43 2.11003 -0.00000 0.00000 0.00000 0.00000 2.11004 A44 2.24687 0.00000 0.00000 -0.00000 -0.00000 2.24687 A45 1.99397 0.00000 0.00000 0.00000 0.00000 1.99397 A46 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A47 2.20436 -0.00000 0.00000 -0.00000 -0.00000 2.20435 A48 2.11087 -0.00000 0.00000 -0.00000 -0.00000 2.11087 A49 2.09072 0.00000 0.00000 -0.00000 -0.00000 2.09072 A50 2.08159 0.00000 0.00000 0.00000 0.00000 2.08159 A51 2.10532 0.00000 0.00000 -0.00000 -0.00000 2.10532 A52 2.09789 -0.00000 0.00000 -0.00000 -0.00000 2.09789 A53 2.07982 -0.00000 0.00000 0.00000 0.00000 2.07982 A54 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A55 2.10323 0.00000 0.00000 0.00000 0.00000 2.10323 A56 2.09327 0.00000 0.00000 -0.00000 -0.00000 2.09327 A57 2.09026 -0.00000 0.00000 -0.00000 -0.00000 2.09026 A58 2.09188 0.00000 0.00000 -0.00000 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3.13044 -0.00000 0.00000 -0.00000 -0.00000 3.13044 D122 0.00140 0.00000 0.00000 -0.00000 -0.00000 0.00140 D123 -0.01003 -0.00000 0.00000 -0.00000 -0.00000 -0.01003 D124 -3.13907 0.00000 0.00000 -0.00000 -0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.860738D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963066 7.943611 6.660925 2 9 0 -2.017618 10.800393 2.891145 3 9 0 2.343916 9.541024 -0.062682 4 8 0 1.107465 8.410656 4.434435 5 7 0 1.136164 11.165365 5.059626 6 7 0 2.178878 10.894568 5.869964 7 7 0 2.712417 12.542382 4.419263 8 7 0 -0.481842 7.355703 6.489847 9 7 0 3.710801 4.230063 12.044766 10 6 0 3.096948 11.744506 5.450707 11 6 0 1.473345 12.143689 4.199512 12 6 0 -0.086381 10.390966 5.135933 13 6 0 -0.045353 9.171862 4.179309 14 6 0 -1.329328 8.305119 4.363566 15 6 0 -1.300556 7.076328 3.444778 16 6 0 -1.461620 7.858338 5.796295 17 6 0 -2.194857 7.254230 8.033324 18 6 0 -0.875565 7.013292 7.768699 19 6 0 2.937365 4.703010 11.324615 20 6 0 0.107867 6.426482 8.697200 21 6 0 -0.142409 6.376774 10.074660 22 6 0 0.779875 5.809660 10.939795 23 6 0 1.975704 5.289861 10.430409 24 6 0 2.242088 5.342152 9.058078 25 6 0 1.310298 5.908342 8.200777 26 6 0 0.057528 9.665801 2.741242 27 6 0 1.171727 9.358323 1.961512 28 6 0 1.260263 9.850200 0.668262 29 6 0 0.278755 10.647986 0.102641 30 6 0 -0.837663 10.960991 0.871649 31 6 0 -0.925914 10.468063 2.162623 32 1 0 4.074904 11.795152 5.907695 33 1 0 0.791942 12.527178 3.452300 34 1 0 0.984174 7.984352 5.301522 35 1 0 -2.195668 8.924089 4.116277 36 1 0 -2.751514 7.048812 8.935520 37 1 0 -1.056107 6.799193 10.478819 38 1 0 0.585221 5.774249 12.005619 39 1 0 3.171163 4.938486 8.671779 40 1 0 1.505884 5.946628 7.135451 41 1 0 1.964081 8.743453 2.368302 42 1 0 0.391091 11.011761 -0.911537 43 1 0 -1.638637 11.581028 0.486668 44 1 0 -0.933302 11.037675 4.900463 45 1 0 -0.173283 10.049968 6.169148 46 1 0 -0.411235 6.478188 3.653645 47 1 0 -2.187171 6.460184 3.608847 48 1 0 -1.280135 7.382873 2.396568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823517 0.000000 3 F 8.713363 5.416095 0.000000 4 O 4.663113 4.225959 4.799021 0.000000 5 N 5.454131 3.844718 5.507739 2.824909 0.000000 6 N 5.981083 5.147116 6.087332 3.062432 1.348047 7 N 7.640999 5.267153 5.406642 4.432523 2.188793 8 N 2.555657 5.212979 7.462987 2.804201 4.379155 9 N 9.344340 12.640126 13.291539 9.064869 10.174446 10 C 7.255013 5.796679 5.984969 4.013154 2.081591 11 C 6.586422 3.962712 5.069325 3.758270 1.345588 12 C 4.073140 2.989377 5.801236 2.416402 1.449184 13 C 4.022445 2.863793 4.882559 1.404818 2.478910 14 C 2.842121 2.977945 5.883184 2.440107 3.839812 15 C 3.722865 3.832669 5.626649 2.925478 5.026487 16 C 1.734704 4.171896 7.186178 2.959716 4.269379 17 C 1.717227 6.248895 9.559038 5.019428 5.935955 18 C 2.539747 6.279884 8.836573 4.123391 5.350312 19 C 8.189419 11.526202 12.386650 8.035531 9.179130 20 C 3.984812 7.573576 9.562209 4.807007 6.061877 21 C 4.697304 8.642204 10.906879 6.124623 7.050951 22 C 6.072239 9.874925 11.722791 7.013716 7.961589 23 C 6.755949 10.156431 11.327530 6.815050 8.004479 24 C 6.293454 9.271923 10.041373 5.664024 7.149860 25 C 4.977460 7.949804 9.085676 4.526373 6.126454 26 C 5.239642 2.369810 3.620101 2.354710 2.964296 27 C 6.417352 3.621561 2.346225 2.649066 3.586778 28 C 7.575196 4.072907 1.343195 4.034810 4.585754 29 C 7.799624 3.615565 2.348954 4.945386 5.057127 30 C 6.865686 2.344451 3.607177 4.793869 4.634320 31 C 5.545951 1.353885 4.062410 3.678136 3.623675 32 H 8.058210 6.870803 6.612323 4.736138 3.122826 33 H 6.738283 3.345192 4.866297 4.243807 2.134601 34 H 4.174966 4.769775 5.748636 0.974052 3.193816 35 H 2.832926 2.247926 6.200979 3.357905 4.124843 36 H 2.453406 7.151743 10.636831 6.083265 6.861677 37 H 4.418427 8.631738 11.410567 6.619096 7.296380 38 H 6.772165 10.728957 12.764227 8.034065 8.809908 39 H 7.120610 9.731450 9.907498 5.854050 7.480835 40 H 4.917788 7.347669 8.089197 3.677725 5.628584 41 H 6.583551 4.512016 2.586519 2.261293 3.714071 42 H 8.832106 4.506323 2.587884 5.988185 6.019429 43 H 7.287412 2.556273 4.508229 5.759966 5.365095 44 H 4.097854 2.295517 6.132938 3.359040 2.079502 45 H 3.530082 3.835363 6.740254 2.708670 2.046900 46 H 4.207498 4.673684 5.548235 2.578859 5.132334 47 H 3.481056 4.402415 6.595639 3.916703 5.940374 48 H 4.618596 3.530995 4.882548 3.303009 5.218967 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470710 6.433681 0.000000 9 N 9.213610 11.324297 7.629221 0.000000 10 C 1.319479 1.359539 5.757529 10.016251 0.000000 11 C 2.201929 1.320056 5.656253 11.365725 2.088283 12 C 2.433889 3.602149 3.346983 10.005364 3.473434 13 C 3.282261 4.361569 2.971117 10.019754 4.255468 14 C 4.613241 5.856040 2.478043 10.050364 5.709920 15 C 5.706746 6.850644 3.165563 10.352523 6.719649 16 C 4.741028 6.423323 1.301393 8.886041 6.000190 17 C 6.087836 8.068911 2.308038 7.753326 7.405113 18 C 5.291420 7.393455 1.381204 6.860457 6.598358 19 C 8.286369 10.449413 6.488662 1.157800 9.171201 20 C 5.678569 7.904977 2.466499 5.386240 6.910550 21 C 6.593808 8.840151 3.731542 4.830830 7.790181 22 C 7.315510 9.569828 4.876907 3.508050 8.409597 23 C 7.228533 9.448581 5.082840 2.596128 8.229038 24 C 6.402921 8.578061 4.250881 3.509154 7.398247 25 C 5.572214 7.763779 2.869478 4.832730 6.694461 26 C 3.974783 4.258980 4.436160 11.377575 4.571684 27 C 4.318611 4.307261 5.220210 11.593876 4.644871 28 C 5.384447 4.840104 6.568736 12.923464 5.462013 29 C 6.077276 5.305155 7.225927 13.985100 6.143808 30 C 5.838415 5.262075 6.684973 13.814213 6.087926 31 C 4.854484 4.757381 5.348724 12.572530 5.350161 32 H 2.099379 2.151779 6.388391 9.748168 1.080648 33 H 3.230186 2.150226 6.131343 12.296029 3.149486 34 H 3.196843 4.953871 1.989099 8.185385 4.315650 35 H 5.108313 6.105174 3.321275 10.944459 6.143879 36 H 6.963924 8.968302 3.350659 7.705471 8.270307 37 H 6.962670 9.159924 4.068339 5.637023 8.184491 38 H 8.148844 10.386788 5.836382 3.486445 9.215183 39 H 6.656554 8.724309 4.893691 3.488569 7.530121 40 H 5.151358 7.234457 2.520585 5.648860 6.243816 41 H 4.115224 4.381587 4.989541 10.819227 4.448699 42 H 7.014177 6.012386 8.301160 14.995923 6.952462 43 H 6.635098 5.943163 7.431669 14.705197 6.862520 44 H 3.262833 3.973282 4.035701 10.906528 4.128595 45 H 2.517046 4.195413 2.730773 9.136755 3.752603 46 H 5.578994 6.864242 2.969689 9.615413 6.578061 47 H 6.621087 7.852125 3.465582 10.532058 7.696650 48 H 6.030029 6.830248 4.170484 11.310940 6.892783 11 12 13 14 15 11 C 0.000000 12 C 2.526196 0.000000 13 C 3.337456 1.550170 0.000000 14 C 4.755682 2.547985 1.560059 0.000000 15 C 5.826002 3.914212 2.550752 1.534577 0.000000 16 C 5.433965 2.956614 2.519087 1.506595 2.483368 17 C 7.215305 4.762316 4.811559 3.914158 4.678267 18 C 6.676634 4.354647 4.269940 3.670102 4.345214 19 C 10.405487 8.932842 8.939946 8.923904 9.256589 20 C 7.401364 5.332681 5.288849 4.937124 5.476669 21 C 8.389597 6.364582 6.525112 6.143605 6.766537 22 C 9.275357 7.444702 7.595365 7.343218 7.880858 23 C 9.276390 7.635768 7.630914 7.538011 7.919873 24 C 8.393899 6.804081 6.610707 6.600957 6.860527 25 C 7.410551 5.606951 5.353555 5.237973 5.549800 26 C 3.204843 2.506216 1.524008 2.531158 3.007446 27 C 3.585789 3.567371 2.536667 3.624138 3.676923 28 C 4.216067 4.697442 3.806866 4.769541 4.686278 29 C 4.522004 5.053059 4.347782 5.121565 5.140121 30 C 4.220688 4.367319 3.843092 4.414621 4.682507 31 C 3.565541 3.090522 2.553928 3.112109 3.645291 32 H 3.131690 4.459109 5.181263 6.615920 7.564974 33 H 1.081526 2.858229 3.533802 4.812066 5.838697 34 H 4.330566 2.639185 1.931183 2.516931 3.080909 35 H 4.882050 2.764148 2.165460 1.093078 2.160175 36 H 8.138610 5.719247 5.869598 4.950120 5.679286 37 H 8.625048 6.510579 6.806982 6.303870 7.043741 38 H 10.114041 8.304078 8.555262 8.274767 8.862255 39 H 8.648625 7.269343 6.960584 7.081620 7.203345 40 H 6.857432 5.126941 4.641901 4.613486 4.772149 41 H 3.893040 3.818177 2.738815 3.875533 3.820466 42 H 5.345592 6.097972 5.430694 6.173529 6.109565 43 H 4.877113 5.043948 4.688096 5.085036 5.399726 44 H 2.739808 1.091309 2.188556 2.812821 4.236292 45 H 3.312781 1.091497 2.178737 2.764248 4.187539 46 H 5.995625 4.196729 2.768767 2.164384 1.091919 47 H 6.786051 4.711301 3.502286 2.170087 1.092080 48 H 5.787713 4.240022 2.811286 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737538 6.609162 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715905 3.024818 2.502025 3.721409 1.400894 22 C 5.973021 4.402657 3.774263 2.455102 2.421011 23 C 6.315639 5.195993 4.264347 1.438329 2.790114 24 C 5.539664 4.938891 3.764966 2.455423 2.420930 25 C 4.155425 3.758400 2.487088 3.722705 1.400266 26 C 3.861099 6.236589 5.760364 10.324585 6.780056 27 C 4.887743 7.254515 6.588930 10.604580 7.422734 28 C 6.137824 8.539382 7.938892 11.952577 8.804187 29 C 6.574856 8.973965 8.562236 12.974731 9.576886 30 C 5.853881 8.177508 7.947016 12.754515 9.093682 31 C 4.505687 6.812053 6.585291 11.493601 7.752663 32 H 6.794411 8.027962 7.129984 8.996415 7.234731 33 H 5.689545 7.596758 7.198251 11.304591 8.074368 34 H 2.498517 4.254651 3.238602 7.131606 3.837382 35 H 2.120639 4.258131 4.328278 9.804369 5.703435 36 H 3.489110 1.079825 2.209506 6.601054 2.936010 37 H 4.817910 2.735737 2.724552 4.588809 2.160535 38 H 6.862120 5.069349 4.649797 2.672808 3.405717 39 H 6.185194 5.879156 4.636420 2.673509 3.405666 40 H 3.775455 4.026349 2.685158 4.598349 2.150295 41 H 4.926459 7.183803 6.342029 9.873601 6.990625 42 H 7.640133 10.040752 9.640470 14.000260 10.650485 43 H 6.487056 8.716799 8.629859 13.627473 9.850506 44 H 3.345119 5.071567 4.942244 9.817320 6.063197 45 H 2.569451 3.921488 3.503308 8.052635 4.427160 46 H 2.756641 4.792195 4.175596 8.556177 5.070462 47 H 2.695586 4.495171 4.396658 9.427704 5.582085 48 H 3.437607 5.711941 5.400005 10.231275 6.522208 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428475 1.398923 0.000000 25 C 2.416863 2.791650 2.407601 1.387000 0.000000 26 C 8.039695 9.088888 9.052710 7.960444 6.744958 27 C 8.742983 9.662097 9.429792 8.224145 7.130919 28 C 10.124846 11.048128 10.798522 9.574732 8.501737 29 C 10.856417 11.878738 11.758058 10.592753 9.439709 30 C 10.305040 11.424544 11.465019 10.395857 9.157463 31 C 8.941636 10.082122 10.177890 9.157429 7.889931 32 H 8.031696 8.485597 8.196365 7.411163 6.896071 33 H 9.086040 10.059213 10.122947 9.227799 8.162458 34 H 5.161041 6.046581 5.877831 4.761857 3.580762 35 H 6.797573 8.069319 8.395011 7.546214 6.170062 36 H 2.925185 4.245389 5.260722 5.278614 4.282387 37 H 1.084724 2.136002 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332252 9.136738 8.770690 7.509943 6.517902 42 H 11.935839 12.948633 12.801988 11.617396 10.484470 43 H 11.011474 12.183011 12.309356 11.289495 10.019135 44 H 7.008697 8.169496 8.489994 7.733554 6.498914 45 H 5.361560 6.453510 6.740557 6.028554 4.845782 46 H 6.427440 7.413073 7.282454 6.126875 4.895387 47 H 6.781943 7.935323 8.076689 7.110728 5.798504 48 H 7.826861 8.927786 8.917611 7.806812 6.524832 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540747 5.471648 6.257532 7.030319 7.084554 33 H 3.038494 3.522546 3.890553 3.874912 3.430498 34 H 3.200153 3.616440 5.002471 5.883955 5.639437 35 H 2.741852 4.021309 4.968898 5.020345 4.064574 36 H 7.287553 8.328412 9.606752 10.007813 9.164823 37 H 8.326327 9.168255 10.531915 11.147202 10.472153 38 H 10.062371 10.680527 12.066678 12.865772 12.364957 39 H 8.198384 8.280120 9.582941 10.695538 10.638763 40 H 5.936250 6.206527 7.557959 8.548043 8.358904 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874755 3.381178 2.166664 1.083613 44 H 2.743359 3.986076 4.912570 4.963872 4.030679 45 H 3.457080 4.471200 5.688120 6.112648 5.416167 46 H 3.348596 3.696520 4.803840 5.520229 5.293096 47 H 4.008416 4.732348 5.658979 5.992658 5.437894 48 H 2.668314 3.178569 3.940604 4.284063 3.914599 31 32 33 34 35 31 C 0.000000 32 H 6.387089 0.000000 33 H 2.975609 4.164453 0.000000 34 H 4.435081 4.943911 4.908548 0.000000 35 H 2.795156 7.125465 4.727466 3.521264 0.000000 36 H 7.803603 8.848472 8.522575 5.294954 5.201031 37 H 9.090471 8.496002 9.251868 5.689617 6.804095 38 H 11.009086 9.252774 10.899726 7.070263 8.938486 39 H 9.472664 7.447870 9.512723 5.041711 8.089530 40 H 7.147450 6.504804 7.574890 2.790663 5.628692 41 H 3.371744 5.127937 4.106767 3.184373 4.515702 42 H 3.388299 7.790129 4.636836 6.936790 6.027323 43 H 2.134360 7.878956 3.949417 6.557289 4.532513 44 H 2.796476 5.164341 2.700419 3.627719 2.583750 45 H 4.097987 4.600121 3.801249 2.521756 3.093853 46 H 4.290355 7.312749 6.170774 2.632716 3.062786 47 H 4.443583 8.541673 6.760772 3.904570 2.515628 48 H 3.114257 7.776416 5.645524 3.731973 2.484139 36 37 38 39 40 36 H 0.000000 37 H 2.306185 0.000000 38 H 4.709970 2.464870 0.000000 39 H 6.292944 4.959580 4.301173 0.000000 40 H 4.751894 4.297531 4.959422 2.479880 0.000000 41 H 8.260569 8.870297 10.178177 7.461142 5.545979 42 H 11.070026 12.230303 13.939947 11.681328 9.573524 43 H 9.652077 11.092717 13.090090 11.586785 9.265031 44 H 5.958071 7.006987 8.971778 8.262540 6.071538 45 H 4.827735 5.469934 7.274715 6.601192 4.537703 46 H 5.805232 6.863082 8.440611 6.354992 4.010097 47 H 5.388730 6.970706 8.869185 7.527323 5.132187 48 H 6.710770 8.106395 9.919731 8.072630 5.681700 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479969 5.961043 4.502701 0.000000 45 H 4.552114 7.167961 6.064816 1.778415 0.000000 46 H 3.525005 6.483664 6.129864 4.755632 4.375156 47 H 4.897465 6.913621 6.022619 4.918728 4.847416 48 H 3.518084 5.187040 4.626094 4.443800 4.750881 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361364 0.0722606 0.0650451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9196240077 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000048 -0.000006 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2942. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3228 384. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2270 201. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000015 -0.000003571 -0.000001523 2 9 -0.000001023 -0.000001405 -0.000000256 3 9 0.000001360 0.000003433 0.000001124 4 8 0.000000514 0.000000846 0.000000505 5 7 -0.000002414 0.000000778 0.000000984 6 7 -0.000002293 0.000001695 0.000001492 7 7 -0.000003055 0.000002159 0.000001885 8 7 0.000000706 -0.000001146 -0.000000876 9 7 0.000001301 0.000001180 0.000000146 10 6 -0.000002901 0.000002706 0.000002280 11 6 -0.000002975 0.000001613 0.000001711 12 6 -0.000001537 -0.000000332 0.000000244 13 6 -0.000000145 0.000000156 0.000000004 14 6 0.000000631 -0.000001195 -0.000000781 15 6 0.000002204 -0.000000906 -0.000001073 16 6 0.000000562 -0.000001602 -0.000000924 17 6 0.000000128 -0.000002840 -0.000001299 18 6 0.000000344 -0.000001885 -0.000000910 19 6 0.000000871 0.000000798 -0.000000044 20 6 0.000000578 -0.000001143 -0.000000773 21 6 0.000000071 -0.000001797 -0.000000760 22 6 0.000000249 -0.000001187 -0.000000568 23 6 0.000001010 0.000000043 -0.000000272 24 6 0.000001445 0.000000709 -0.000000046 25 6 0.000001275 0.000000147 -0.000000350 26 6 0.000000073 0.000000458 0.000000165 27 6 0.000000619 0.000001812 0.000000637 28 6 0.000000747 0.000002237 0.000000753 29 6 0.000000272 0.000001472 0.000000601 30 6 -0.000000348 0.000000243 0.000000183 31 6 -0.000000375 -0.000000333 0.000000096 32 1 -0.000003201 0.000003304 0.000002494 33 1 -0.000002844 0.000001027 0.000001334 34 1 0.000000552 0.000000713 0.000000009 35 1 0.000000192 -0.000001963 -0.000000958 36 1 -0.000000090 -0.000003794 -0.000001721 37 1 -0.000000478 -0.000002739 -0.000001061 38 1 -0.000000187 -0.000001648 -0.000000713 39 1 0.000001967 0.000001690 0.000000135 40 1 0.000001687 0.000000594 -0.000000256 41 1 0.000001071 0.000002407 0.000000721 42 1 0.000000349 0.000001888 0.000000732 43 1 -0.000000765 -0.000000379 0.000000053 44 1 -0.000002052 -0.000000965 0.000000174 45 1 -0.000001729 -0.000000741 0.000000198 46 1 0.000002628 -0.000000178 -0.000000896 47 1 0.000002665 -0.000001771 -0.000001623 48 1 0.000002324 -0.000000586 -0.000000975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003794 RMS 0.000001445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000239 RMS 0.000000061 Search for a local minimum. Step number 208 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 208 DE= -2.14D-11 DEPred=-2.86D-11 R= 7.47D-01 Trust test= 7.47D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04585 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-6.71362132D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21330450D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002062 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 -0.00000 0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 0.00000 0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 0.00000 0.00000 0.00000 0.00000 2.65472 R6 1.84069 -0.00000 0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 0.00000 0.00000 0.00000 0.00000 2.54744 R8 2.54279 0.00000 0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 -0.00000 0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 -0.00000 0.00000 0.00000 0.00000 2.56916 R12 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 -0.00000 0.00000 0.00000 0.00000 2.45928 R14 2.61010 0.00000 0.00000 0.00000 0.00000 2.61010 R15 2.18792 0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 R17 2.04379 0.00000 0.00000 0.00000 0.00000 2.04379 R18 2.92940 -0.00000 0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 R20 2.06263 -0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.94808 -0.00000 0.00000 0.00000 0.00000 2.94808 R22 2.87996 -0.00000 0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 -0.00000 0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 -0.00000 0.00000 -0.00000 -0.00000 2.84705 R25 2.06562 -0.00000 0.00000 -0.00000 -0.00000 2.06562 R26 2.06343 0.00000 0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R28 2.06416 -0.00000 0.00000 -0.00000 -0.00000 2.06416 R29 2.58320 0.00000 0.00000 0.00000 0.00000 2.58320 R30 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 0.00000 0.00000 0.00000 0.00000 2.78605 R32 2.71805 -0.00000 0.00000 -0.00000 -0.00000 2.71805 R33 2.64731 0.00000 0.00000 0.00000 0.00000 2.64731 R34 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R35 2.61895 -0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R37 2.64540 -0.00000 0.00000 0.00000 0.00000 2.64540 R38 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 R39 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R40 2.62105 0.00000 0.00000 0.00000 0.00000 2.62105 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63477 -0.00000 0.00000 -0.00000 -0.00000 2.63477 R44 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R45 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R46 2.04525 -0.00000 0.00000 -0.00000 -0.00000 2.04525 R47 2.61831 -0.00000 0.00000 -0.00000 -0.00000 2.61831 R48 2.62919 -0.00000 0.00000 0.00000 0.00000 2.62919 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61669 0.00000 0.00000 0.00000 0.00000 2.61670 R51 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 A1 1.56220 0.00000 0.00000 0.00000 0.00000 1.56221 A2 1.87019 -0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.887337D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963058 7.943645 6.660938 2 9 0 -2.017627 10.800383 2.891131 3 9 0 2.343919 9.541020 -0.062680 4 8 0 1.107463 8.410672 4.434443 5 7 0 1.136153 11.165372 5.059633 6 7 0 2.178848 10.894581 5.869998 7 7 0 2.712433 12.542363 4.419277 8 7 0 -0.481842 7.355702 6.489844 9 7 0 3.710805 4.230036 12.044743 10 6 0 3.096935 11.744503 5.450745 11 6 0 1.473359 12.143680 4.199510 12 6 0 -0.086397 10.390979 5.135924 13 6 0 -0.045359 9.171870 4.179308 14 6 0 -1.329329 8.305120 4.363566 15 6 0 -1.300545 7.076324 3.444785 16 6 0 -1.461620 7.858348 5.796297 17 6 0 -2.194847 7.254268 8.033337 18 6 0 -0.875561 7.013306 7.768702 19 6 0 2.937368 4.702990 11.324598 20 6 0 0.107871 6.426487 8.697199 21 6 0 -0.142407 6.376765 10.074658 22 6 0 0.779877 5.809642 10.939788 23 6 0 1.975707 5.289849 10.430398 24 6 0 2.242092 5.342154 9.058068 25 6 0 1.310303 5.908352 8.200772 26 6 0 0.057524 9.665801 2.741238 27 6 0 1.171727 9.358324 1.961513 28 6 0 1.260262 9.850194 0.668260 29 6 0 0.278751 10.647971 0.102632 30 6 0 -0.837670 10.960974 0.871635 31 6 0 -0.925921 10.468054 2.162612 32 1 0 4.074882 11.795148 5.907752 33 1 0 0.791976 12.527163 3.452278 34 1 0 0.984167 7.984366 5.301529 35 1 0 -2.195672 8.924082 4.116271 36 1 0 -2.751500 7.048867 8.935539 37 1 0 -1.056105 6.799177 10.478821 38 1 0 0.585222 5.774221 12.005611 39 1 0 3.171168 4.938493 8.671765 40 1 0 1.505890 5.946649 7.135447 41 1 0 1.964083 8.743461 2.368308 42 1 0 0.391088 11.011741 -0.911548 43 1 0 -1.638646 11.581005 0.486649 44 1 0 -0.933312 11.037691 4.900439 45 1 0 -0.173315 10.049986 6.169140 46 1 0 -0.411222 6.478190 3.653660 47 1 0 -2.187158 6.460176 3.608855 48 1 0 -1.280121 7.382863 2.396575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823509 0.000000 3 F 8.713361 5.416095 0.000000 4 O 4.663103 4.225958 4.799024 0.000000 5 N 5.454103 3.844731 5.507750 2.824900 0.000000 6 N 5.981037 5.147128 6.087368 3.062432 1.348047 7 N 7.640971 5.267181 5.406644 4.432496 2.188793 8 N 2.555656 5.212984 7.462983 2.804198 4.379155 9 N 9.344341 12.640135 13.291525 9.064865 10.174453 10 C 7.254971 5.796700 5.985001 4.013141 2.081592 11 C 6.586404 3.962738 5.069318 3.758247 1.345588 12 C 4.073118 2.989374 5.801237 2.416401 1.449184 13 C 4.022436 2.863791 4.882559 1.404818 2.478910 14 C 2.842122 2.977945 5.883184 2.440106 3.839812 15 C 3.722879 3.832670 5.626648 2.925476 5.026485 16 C 1.734703 4.171895 7.186176 2.959712 4.269369 17 C 1.717227 6.248889 9.559033 5.019418 5.935926 18 C 2.539747 6.279886 8.836568 4.123384 5.350299 19 C 8.189420 11.526211 12.386639 8.035527 9.179136 20 C 3.984813 7.573581 9.562202 4.807001 6.061871 21 C 4.697305 8.642217 10.906876 6.124620 7.050954 22 C 6.072239 9.874938 11.722786 7.013714 7.961595 23 C 6.755950 10.156439 11.327521 6.815046 8.004482 24 C 6.293455 9.271924 10.041359 5.664017 7.149857 25 C 4.977461 7.949803 9.085663 4.526365 6.126446 26 C 5.239636 2.369810 3.620100 2.354711 2.964307 27 C 6.417348 3.621561 2.346225 2.649068 3.586787 28 C 7.575193 4.072907 1.343195 4.034812 4.585767 29 C 7.799620 3.615565 2.348954 4.945387 5.057144 30 C 6.865681 2.344451 3.607177 4.793869 4.634338 31 C 5.545944 1.353885 4.062410 3.678136 3.623691 32 H 8.058161 6.870825 6.612366 4.736126 3.122827 33 H 6.738280 3.345225 4.866263 4.243781 2.134601 34 H 4.174953 4.769773 5.748638 0.974051 3.193809 35 H 2.832925 2.247926 6.200979 3.357905 4.124849 36 H 2.453405 7.151735 10.636826 6.083254 6.861641 37 H 4.418428 8.631756 11.410570 6.619097 7.296386 38 H 6.772165 10.728974 12.764225 8.034064 8.809918 39 H 7.120610 9.731448 9.907478 5.854042 7.480829 40 H 4.917789 7.347661 8.089180 3.677713 5.628568 41 H 6.583547 4.512016 2.586519 2.261296 3.714075 42 H 8.832104 4.506323 2.587884 5.988186 6.019446 43 H 7.287407 2.556273 4.508229 5.759966 5.365114 44 H 4.097846 2.295512 6.132929 3.359039 2.079503 45 H 3.530043 3.835352 6.740259 2.708674 2.046900 46 H 4.207510 4.673686 5.548235 2.578858 5.132329 47 H 3.481079 4.402416 6.595637 3.916702 5.940372 48 H 4.618609 3.530997 4.882545 3.303008 5.218969 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470699 6.433668 0.000000 9 N 9.213606 11.324277 7.629219 0.000000 10 C 1.319479 1.359539 5.757512 10.016230 0.000000 11 C 2.201929 1.320056 5.656251 11.365721 2.088284 12 C 2.433889 3.602150 3.346996 10.005386 3.473434 13 C 3.282265 4.361562 2.971121 10.019759 4.255468 14 C 4.613237 5.856037 2.478041 10.050361 5.709915 15 C 5.706744 6.850636 3.165551 10.352500 6.719643 16 C 4.741008 6.423309 1.301393 8.886040 6.000169 17 C 6.087785 8.068876 2.308038 7.753328 7.405062 18 C 5.291388 7.393430 1.381205 6.860458 6.598324 19 C 8.286364 10.449393 6.488661 1.157800 9.171179 20 C 5.678545 7.904953 2.466499 5.386241 6.910518 21 C 6.593789 8.840138 3.731544 4.830830 7.790155 22 C 7.315497 9.569815 4.876909 3.508051 8.409573 23 C 7.228523 9.448560 5.082840 2.596128 8.229013 24 C 6.402909 8.578030 4.250878 3.509153 7.398217 25 C 5.572195 7.763747 2.869474 4.832730 6.694427 26 C 3.974803 4.258987 4.436161 11.377575 4.571701 27 C 4.318638 4.307260 5.220208 11.593869 4.644892 28 C 5.384480 4.840114 6.568734 12.923456 5.462046 29 C 6.077309 5.305181 7.225926 13.985095 6.143847 30 C 5.838443 5.262108 6.684974 13.814214 6.087962 31 C 4.854505 4.757406 5.348726 12.572534 5.350188 32 H 2.099379 2.151779 6.388368 9.748135 1.080648 33 H 3.230186 2.150226 6.131348 12.296029 3.149486 34 H 3.196838 4.953848 1.989094 8.185383 4.315633 35 H 5.108312 6.105183 3.321276 10.944460 6.143882 36 H 6.963863 8.968260 3.350659 7.705475 8.270247 37 H 6.962651 9.159920 4.068345 5.637024 8.184469 38 H 8.148833 10.386781 5.836385 3.486447 9.215164 39 H 6.656545 8.724272 4.893686 3.488567 7.530090 40 H 5.151337 7.234415 2.520578 5.648859 6.243778 41 H 4.115249 4.381570 4.989538 10.819216 4.448711 42 H 7.014212 6.012416 8.301159 14.995917 6.952505 43 H 6.635125 5.943203 7.431671 14.705201 6.862559 44 H 3.262831 3.973287 4.035725 10.906561 4.128597 45 H 2.517041 4.195414 2.730789 9.136790 3.752601 46 H 5.578989 6.864224 2.969672 9.615382 6.578049 47 H 6.621081 7.852118 3.465569 10.532032 7.696643 48 H 6.030033 6.830245 4.170473 11.310916 6.892785 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337449 1.550170 0.000000 14 C 4.755683 2.547985 1.560059 0.000000 15 C 5.825999 3.914211 2.550751 1.534577 0.000000 16 C 5.433959 2.956612 2.519085 1.506594 2.483368 17 C 7.215283 4.762302 4.811552 3.914158 4.678273 18 C 6.676623 4.354650 4.269939 3.670101 4.345208 19 C 10.405483 8.932864 8.939951 8.923901 9.256569 20 C 7.401355 5.332693 5.288851 4.937123 5.476657 21 C 8.389599 6.364601 6.525119 6.143608 6.766526 22 C 9.275360 7.444724 7.595372 7.343219 7.880844 23 C 9.276385 7.635788 7.630919 7.538009 7.919855 24 C 8.393884 6.804095 6.610707 6.600952 6.860507 25 C 7.410533 5.606961 5.353554 5.237967 5.549783 26 C 3.204846 2.506216 1.524008 2.531158 3.007445 27 C 3.585781 3.567372 2.536667 3.624138 3.676922 28 C 4.216067 4.697442 3.806866 4.769541 4.686276 29 C 4.522018 5.053059 4.347782 5.121565 5.140120 30 C 4.220711 4.367318 3.843092 4.414620 4.682507 31 C 3.565561 3.090522 2.553927 3.112108 3.645291 32 H 3.131690 4.459109 5.181263 6.615913 7.564967 33 H 1.081526 2.858231 3.533793 4.812071 5.838694 34 H 4.330548 2.639189 1.931183 2.516926 3.080900 35 H 4.882062 2.764149 2.165461 1.093078 2.160175 36 H 8.138583 5.719228 5.869589 4.950120 5.679296 37 H 8.625059 6.510601 6.806992 6.303877 7.043736 38 H 10.114050 8.304103 8.555271 8.274769 8.862241 39 H 8.648603 7.269354 6.960581 7.081612 7.203322 40 H 6.857403 5.126943 4.641894 4.613477 4.772130 41 H 3.893020 3.818178 2.738816 3.875533 3.820464 42 H 5.345607 6.097972 5.430693 6.173529 6.109564 43 H 4.877143 5.043947 4.688095 5.085036 5.399726 44 H 2.739814 1.091309 2.188556 2.812829 4.236298 45 H 3.312783 1.091497 2.178736 2.764241 4.187532 46 H 5.995613 4.196729 2.768767 2.164384 1.091919 47 H 6.786050 4.711300 3.502285 2.170087 1.092080 48 H 5.787712 4.240021 2.811285 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737537 6.609164 5.702665 0.000000 20 C 3.595658 2.535438 1.474314 4.228442 0.000000 21 C 4.715907 3.024817 2.502026 3.721409 1.400894 22 C 5.973023 4.402656 3.774264 2.455102 2.421011 23 C 6.315639 5.195995 4.264348 1.438328 2.790114 24 C 5.539662 4.938894 3.764966 2.455422 2.420930 25 C 4.155422 3.758404 2.487088 3.722705 1.400266 26 C 3.861097 6.236584 5.760362 10.324586 6.780056 27 C 4.887741 7.254510 6.588926 10.604574 7.422730 28 C 6.137822 8.539377 7.938888 11.952570 8.804183 29 C 6.574854 8.973961 8.562234 12.974728 9.576883 30 C 5.853879 8.177504 7.947015 12.754518 9.093683 31 C 4.505686 6.812048 6.585291 11.493605 7.752664 32 H 6.794385 8.027901 7.129939 8.996381 7.234688 33 H 5.689548 7.596751 7.198251 11.304592 8.074369 34 H 2.498509 4.254638 3.238593 7.131605 3.837376 35 H 2.120639 4.258131 4.328280 9.804371 5.703437 36 H 3.489110 1.079825 2.209507 6.601057 2.936012 37 H 4.817915 2.735732 2.724553 4.588809 2.160536 38 H 6.862122 5.069347 4.649797 2.672808 3.405717 39 H 6.185191 5.879160 4.636420 2.673509 3.405666 40 H 3.775450 4.026354 2.685159 4.598349 2.150295 41 H 4.926457 7.183797 6.342024 9.873592 6.990618 42 H 7.640131 10.040748 9.640468 14.000256 10.650483 43 H 6.487055 8.716795 8.629859 13.627478 9.850508 44 H 3.345130 5.071568 4.942261 9.817353 6.063221 45 H 2.569440 3.921462 3.503309 8.052668 4.427177 46 H 2.756640 4.792200 4.175587 8.556148 5.070445 47 H 2.695587 4.495184 4.396654 9.427680 5.582072 48 H 3.437607 5.711948 5.399999 10.231253 6.522196 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791004 2.428474 1.398923 0.000000 25 C 2.416862 2.791649 2.407601 1.387000 0.000000 26 C 8.039700 9.088893 9.052710 7.960440 6.744952 27 C 8.742984 9.662097 9.429788 8.224135 7.130909 28 C 10.124846 11.048127 10.798516 9.574721 8.501726 29 C 10.856421 11.878741 11.758056 10.592744 9.439700 30 C 10.305047 11.424552 11.465021 10.395853 9.157457 31 C 8.941645 10.082131 10.177894 9.157427 7.889927 32 H 8.031657 8.485560 8.196327 7.411123 6.896028 33 H 9.086054 10.059226 10.122949 9.227788 8.162445 34 H 5.161038 6.046580 5.877829 4.761853 3.580755 35 H 6.797580 8.069325 8.395014 7.546212 6.170059 36 H 2.925181 4.245387 5.260726 5.278621 4.282394 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875633 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332249 9.136734 8.770682 7.509931 6.517891 42 H 11.935843 12.948635 12.801984 11.617387 10.484460 43 H 11.011484 12.183021 12.309360 11.289492 10.019131 44 H 7.008731 8.169532 8.490025 7.733577 6.498932 45 H 5.361584 6.453540 6.740588 6.028580 4.845801 46 H 6.427422 7.413051 7.282428 6.126849 4.895363 47 H 6.781930 7.935305 8.076667 7.110706 5.798486 48 H 7.826851 8.927772 8.917592 7.806790 6.524813 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540767 5.471675 6.257572 7.030365 7.084595 33 H 3.038485 3.522518 3.890529 3.874905 3.430512 34 H 3.200153 3.616441 5.002472 5.883955 5.639436 35 H 2.741853 4.021309 4.968898 5.020345 4.064574 36 H 7.287546 8.328406 9.606746 10.007808 9.164817 37 H 8.326337 9.168261 10.531921 11.147212 10.472167 38 H 10.062379 10.680529 12.066680 12.865779 12.364969 39 H 8.198376 8.280106 9.582925 10.695525 10.638754 40 H 5.936238 6.206512 7.557943 8.548028 8.358891 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166665 1.083613 44 H 2.743354 3.986069 4.912561 4.963862 4.030669 45 H 3.457080 4.471204 5.688123 6.112648 5.416163 46 H 3.348596 3.696520 4.803840 5.520230 5.293097 47 H 4.008414 4.732346 5.658977 5.992657 5.437893 48 H 2.668312 3.178566 3.940602 4.284062 3.914599 31 32 33 34 35 31 C 0.000000 32 H 6.387118 0.000000 33 H 2.975624 4.164453 0.000000 34 H 4.435080 4.943894 4.908530 0.000000 35 H 2.795157 7.125467 4.727486 3.521261 0.000000 36 H 7.803596 8.848399 8.522564 5.294941 5.201030 37 H 9.090486 8.495965 9.251893 5.689616 6.804107 38 H 11.009098 9.252739 10.899747 7.070263 8.938494 39 H 9.472658 7.447831 9.512703 5.041707 8.089525 40 H 7.147439 6.504760 7.574864 2.790652 5.628685 41 H 3.371744 5.127956 4.106730 3.184375 4.515702 42 H 3.388299 7.790181 4.636830 6.936791 6.027323 43 H 2.134360 7.878999 3.949443 6.557288 4.532514 44 H 2.796469 5.164342 2.700429 3.627726 2.583760 45 H 4.097982 4.600118 3.801253 2.521766 3.093842 46 H 4.290355 7.312735 6.170762 2.632706 3.062786 47 H 4.443582 8.541662 6.760775 3.904561 2.515627 48 H 3.114257 7.776419 5.645522 3.731965 2.484139 36 37 38 39 40 36 H 0.000000 37 H 2.306171 0.000000 38 H 4.709966 2.464869 0.000000 39 H 6.292952 4.959580 4.301173 0.000000 40 H 4.751903 4.297531 4.959421 2.479880 0.000000 41 H 8.260563 8.870298 10.178175 7.461126 5.545963 42 H 11.070021 12.230313 13.939953 11.681313 9.573508 43 H 9.652071 11.092734 13.090104 11.586777 9.265020 44 H 5.958067 7.007027 8.971819 8.262559 6.071546 45 H 4.827704 5.469957 7.274747 6.601217 4.537715 46 H 5.805240 6.863069 8.440589 6.354963 4.010073 47 H 5.388747 6.970698 8.869167 7.527299 5.132169 48 H 6.710780 8.106391 9.919718 8.072604 5.681679 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479964 5.961032 4.502692 0.000000 45 H 4.552121 7.167961 6.064810 1.778415 0.000000 46 H 3.525004 6.483665 6.129866 4.755637 4.375153 47 H 4.897463 6.913620 6.022618 4.918735 4.847407 48 H 3.518080 5.187039 4.626095 4.443802 4.750875 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361364 0.0722606 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9201454013 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000035 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1263. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1278 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1263. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2436 2203. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000053 -0.000003131 -0.000001499 2 9 -0.000001037 -0.000001477 -0.000000358 3 9 0.000001269 0.000003439 0.000001171 4 8 0.000000572 0.000001131 0.000000034 5 7 -0.000002247 0.000001051 0.000001131 6 7 -0.000002208 0.000001284 0.000001432 7 7 -0.000003766 0.000002812 0.000002450 8 7 0.000000661 -0.000000925 -0.000000383 9 7 0.000001207 0.000001212 0.000000257 10 6 -0.000002987 0.000002339 0.000001837 11 6 -0.000002473 0.000001310 0.000001168 12 6 -0.000001640 -0.000000212 0.000000498 13 6 0.000000065 -0.000000138 0.000000104 14 6 0.000000657 -0.000001200 -0.000000730 15 6 0.000002119 -0.000000954 -0.000001127 16 6 0.000000266 -0.000001980 -0.000001035 17 6 0.000000148 -0.000003413 -0.000001596 18 6 0.000000498 -0.000001639 -0.000000818 19 6 0.000001013 0.000000788 -0.000000250 20 6 0.000000569 -0.000001095 -0.000000697 21 6 0.000000085 -0.000001749 -0.000000858 22 6 0.000000297 -0.000001169 -0.000000645 23 6 0.000000991 0.000000036 -0.000000199 24 6 0.000001389 0.000000706 -0.000000042 25 6 0.000001261 0.000000057 -0.000000289 26 6 0.000000072 0.000000610 0.000000318 27 6 0.000000806 0.000001693 0.000000497 28 6 0.000000847 0.000002235 0.000000638 29 6 0.000000215 0.000001489 0.000000650 30 6 -0.000000291 0.000000221 0.000000255 31 6 -0.000000539 0.000000037 -0.000000106 32 1 -0.000003183 0.000003296 0.000002495 33 1 -0.000002853 0.000000960 0.000001415 34 1 0.000000575 0.000000586 0.000000223 35 1 0.000000178 -0.000001897 -0.000000922 36 1 -0.000000097 -0.000003886 -0.000001704 37 1 -0.000000497 -0.000002693 -0.000001065 38 1 -0.000000178 -0.000001624 -0.000000678 39 1 0.000001930 0.000001688 0.000000146 40 1 0.000001673 0.000000581 -0.000000271 41 1 0.000001087 0.000002344 0.000000774 42 1 0.000000358 0.000001873 0.000000754 43 1 -0.000000720 -0.000000397 0.000000084 44 1 -0.000002078 -0.000001019 0.000000200 45 1 -0.000001680 -0.000000637 0.000000298 46 1 0.000002639 -0.000000155 -0.000000887 47 1 0.000002664 -0.000001787 -0.000001641 48 1 0.000002310 -0.000000602 -0.000001029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003886 RMS 0.000001448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000348 RMS 0.000000095 Search for a local minimum. Step number 209 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 209 DE= 3.68D-11 DEPred=-1.89D-11 R=-1.95D+00 Trust test=-1.95D+00 RLast= 9.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04585 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-1.97264811D-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= 2.21330459D-03 Quartic linear search produced a step of -0.82357. 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 3.27811 -0.00000 0.00000 0.00000 0.00000 3.27811 R2 3.24509 -0.00000 0.00000 -0.00000 0.00000 3.24509 R3 2.55847 -0.00000 0.00000 0.00000 0.00000 2.55847 R4 2.53827 -0.00000 -0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 -0.00000 -0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 0.00000 0.00000 -0.00000 0.00000 1.84069 R7 2.54744 0.00000 -0.00000 0.00000 -0.00000 2.54744 R8 2.54279 -0.00000 0.00000 0.00000 0.00000 2.54279 R9 2.73856 -0.00000 -0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 -0.00000 0.00000 0.00000 0.00000 2.49345 R11 2.56916 0.00000 -0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 -0.00000 -0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 0.00000 -0.00000 -0.00000 -0.00000 2.45928 R14 2.61010 -0.00000 -0.00000 0.00000 -0.00000 2.61010 R15 2.18792 0.00000 -0.00000 0.00000 -0.00000 2.18792 R16 2.04213 0.00000 0.00000 -0.00000 -0.00000 2.04213 R17 2.04379 -0.00000 -0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 0.00000 0.00000 0.00000 0.00000 2.92940 R19 2.06227 -0.00000 -0.00000 0.00000 0.00000 2.06227 R20 2.06263 0.00000 -0.00000 0.00000 -0.00000 2.06263 R21 2.94808 0.00000 -0.00000 -0.00000 -0.00000 2.94808 R22 2.87996 0.00000 0.00000 -0.00000 0.00000 2.87996 R23 2.89993 0.00000 0.00000 0.00000 0.00000 2.89993 R24 2.84705 0.00000 0.00000 0.00000 0.00000 2.84705 R25 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 R26 2.06343 0.00000 0.00000 0.00000 0.00000 2.06343 R27 2.06373 -0.00000 0.00000 -0.00000 0.00000 2.06373 R28 2.06416 0.00000 0.00000 -0.00000 0.00000 2.06416 R29 2.58320 -0.00000 -0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 0.00000 0.00000 -0.00000 0.00000 2.04057 R31 2.78605 -0.00000 -0.00000 -0.00000 -0.00000 2.78605 R32 2.71805 -0.00000 0.00000 -0.00000 -0.00000 2.71805 R33 2.64731 -0.00000 -0.00000 0.00000 -0.00000 2.64731 R34 2.64612 -0.00000 -0.00000 0.00000 -0.00000 2.64612 R35 2.61895 -0.00000 0.00000 -0.00000 0.00000 2.61895 R36 2.04983 0.00000 0.00000 -0.00000 0.00000 2.04983 R37 2.64540 -0.00000 -0.00000 -0.00000 -0.00000 2.64540 R38 2.04852 0.00000 0.00000 -0.00000 0.00000 2.04852 R39 2.64358 -0.00000 0.00000 -0.00000 0.00000 2.64358 R40 2.62105 -0.00000 -0.00000 -0.00000 -0.00000 2.62105 R41 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63477 0.00000 0.00000 -0.00000 0.00000 2.63477 R44 2.63587 0.00000 0.00000 -0.00000 0.00000 2.63587 R45 2.62003 0.00000 -0.00000 0.00000 0.00000 2.62003 R46 2.04525 0.00000 0.00000 -0.00000 0.00000 2.04525 R47 2.61831 -0.00000 0.00000 -0.00000 -0.00000 2.61831 R48 2.62919 -0.00000 -0.00000 0.00000 -0.00000 2.62919 R49 2.04712 -0.00000 -0.00000 0.00000 -0.00000 2.04712 R50 2.61670 -0.00000 -0.00000 -0.00000 -0.00000 2.61669 R51 2.04773 -0.00000 -0.00000 0.00000 -0.00000 2.04773 A1 1.56221 -0.00000 -0.00000 0.00000 -0.00000 1.56221 A2 1.87019 0.00000 -0.00000 -0.00000 -0.00000 1.87019 A3 1.91396 0.00000 0.00000 -0.00000 0.00000 1.91396 A4 2.11010 0.00000 0.00000 0.00000 0.00000 2.11010 A5 2.25696 -0.00000 -0.00000 0.00000 -0.00000 2.25696 A6 1.79034 -0.00000 -0.00000 0.00000 -0.00000 1.79034 A7 1.78701 0.00000 -0.00000 0.00000 -0.00000 1.78701 A8 1.95474 0.00000 0.00000 0.00000 0.00000 1.95474 A9 2.00678 0.00000 0.00000 -0.00000 0.00000 2.00678 A10 2.12408 -0.00000 -0.00000 -0.00000 -0.00000 2.12408 A11 2.15231 -0.00000 -0.00000 0.00000 -0.00000 2.15231 A12 1.92665 -0.00000 -0.00000 -0.00000 -0.00000 1.92665 A13 2.14307 -0.00000 -0.00000 0.00000 -0.00000 2.14307 A14 2.21343 0.00000 0.00000 -0.00000 0.00000 2.21343 A15 1.94488 -0.00000 0.00000 0.00000 0.00000 1.94488 A16 1.90357 -0.00000 -0.00000 -0.00000 -0.00000 1.90357 A17 1.85871 0.00000 0.00000 0.00000 0.00000 1.85871 A18 1.93203 0.00000 -0.00000 -0.00000 -0.00000 1.93203 A19 1.91832 -0.00000 0.00000 -0.00000 0.00000 1.91832 A20 1.90455 -0.00000 -0.00000 0.00000 0.00000 1.90455 A21 1.91323 -0.00000 0.00000 0.00000 0.00000 1.91323 A22 1.93146 0.00000 0.00000 -0.00000 0.00000 1.93146 A23 1.86668 -0.00000 -0.00000 0.00000 -0.00000 1.86668 A24 1.92012 -0.00000 -0.00000 -0.00000 -0.00000 1.92012 A25 1.90626 0.00000 -0.00000 -0.00000 -0.00000 1.90626 A26 1.92525 0.00000 0.00000 -0.00000 -0.00000 1.92525 A27 1.93770 -0.00000 0.00000 0.00000 0.00000 1.93770 A28 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A29 1.88702 0.00000 -0.00000 -0.00000 -0.00000 1.88702 A30 1.91087 0.00000 -0.00000 -0.00000 -0.00000 1.91087 A31 1.91011 0.00000 -0.00000 0.00000 -0.00000 1.91011 A32 1.88964 -0.00000 -0.00000 0.00000 -0.00000 1.88964 A33 1.91705 -0.00000 -0.00000 -0.00000 -0.00000 1.91705 A34 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A35 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A36 1.90015 0.00000 0.00000 0.00000 0.00000 1.90015 A37 1.89871 0.00000 -0.00000 0.00000 -0.00000 1.89871 A38 1.89408 -0.00000 -0.00000 0.00000 -0.00000 1.89408 A39 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0.00000 0.00001 -3.12782 D28 0.01247 0.00000 0.00000 -0.00000 0.00000 0.01247 D29 3.14082 0.00000 0.00000 -0.00000 -0.00000 3.14082 D30 0.94175 0.00000 0.00001 0.00000 0.00001 0.94177 D31 3.06948 0.00000 0.00001 0.00000 0.00002 3.06949 D32 -1.09818 0.00000 0.00001 0.00000 0.00001 -1.09817 D33 3.06346 -0.00000 0.00001 0.00000 0.00001 3.06348 D34 -1.09200 0.00000 0.00001 0.00000 0.00001 -1.09199 D35 1.02353 0.00000 0.00001 0.00000 0.00001 1.02354 D36 -1.11454 0.00000 0.00001 0.00000 0.00001 -1.11452 D37 1.01319 0.00000 0.00001 0.00000 0.00001 1.01320 D38 3.12872 0.00000 0.00001 0.00000 0.00001 3.12873 D39 -1.00647 0.00000 0.00000 -0.00000 -0.00000 -1.00647 D40 1.11664 0.00000 0.00000 -0.00000 -0.00000 1.11664 D41 -3.10193 0.00000 0.00000 -0.00000 -0.00000 -3.10193 D42 -3.12332 0.00000 -0.00000 -0.00000 -0.00000 -3.12332 D43 -1.00021 0.00000 0.00000 -0.00000 -0.00000 -1.00022 D44 1.06441 0.00000 -0.00000 -0.00000 -0.00000 1.06440 D45 1.05575 -0.00000 0.00000 -0.00000 -0.00000 1.05574 D46 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-0.00000 -0.00000 0.00000 -0.00000 0.00408 D101 -3.11013 -0.00000 -0.00000 -0.00000 -0.00000 -3.11013 D102 0.02546 0.00000 -0.00000 -0.00000 -0.00000 0.02546 D103 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D104 3.13583 0.00000 0.00000 -0.00000 -0.00000 3.13583 D105 -0.02050 -0.00000 -0.00000 0.00000 0.00000 -0.02050 D106 3.10838 -0.00000 0.00000 0.00000 0.00000 3.10838 D107 -3.13041 -0.00000 -0.00000 0.00000 -0.00000 -3.13041 D108 -0.00154 -0.00000 -0.00000 0.00000 0.00000 -0.00154 D109 3.14065 0.00000 0.00000 0.00000 0.00000 3.14065 D110 0.00121 0.00000 -0.00000 0.00000 0.00000 0.00121 D111 0.00507 0.00000 0.00000 0.00000 0.00000 0.00507 D112 -3.13437 -0.00000 -0.00000 0.00000 -0.00000 -3.13437 D113 -3.14079 -0.00000 -0.00000 0.00000 -0.00000 -3.14079 D114 -0.00006 -0.00000 0.00000 -0.00000 0.00000 -0.00006 D115 -0.00135 -0.00000 -0.00000 0.00000 0.00000 -0.00135 D116 3.13938 -0.00000 0.00000 -0.00000 0.00000 3.13938 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 3.14050 0.00000 0.00000 -0.00000 0.00000 3.14050 D119 -3.14066 -0.00000 -0.00000 0.00000 -0.00000 -3.14066 D120 -0.00021 0.00000 0.00000 -0.00000 -0.00000 -0.00021 D121 3.13044 0.00000 0.00000 -0.00000 0.00000 3.13044 D122 0.00140 0.00000 0.00000 -0.00000 -0.00000 0.00140 D123 -0.01003 0.00000 0.00000 -0.00000 0.00000 -0.01003 D124 -3.13907 0.00000 -0.00000 0.00000 -0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-4.360240D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963070 7.943603 6.660924 2 9 0 -2.017618 10.800392 2.891142 3 9 0 2.343919 9.541019 -0.062679 4 8 0 1.107463 8.410657 4.434439 5 7 0 1.136164 11.165367 5.059627 6 7 0 2.178875 10.894570 5.869969 7 7 0 2.712423 12.542377 4.419264 8 7 0 -0.481842 7.355707 6.489848 9 7 0 3.710805 4.230062 12.044760 10 6 0 3.096949 11.744505 5.450713 11 6 0 1.473349 12.143689 4.199512 12 6 0 -0.086383 10.390970 5.135932 13 6 0 -0.045355 9.171864 4.179311 14 6 0 -1.329330 8.305123 4.363567 15 6 0 -1.300561 7.076332 3.444778 16 6 0 -1.461622 7.858340 5.796296 17 6 0 -2.194859 7.254225 8.033323 18 6 0 -0.875566 7.013292 7.768699 19 6 0 2.937368 4.703010 11.324611 20 6 0 0.107868 6.426483 8.697200 21 6 0 -0.142409 6.376772 10.074659 22 6 0 0.779876 5.809657 10.939793 23 6 0 1.975706 5.289861 10.430407 24 6 0 2.242090 5.342156 9.058076 25 6 0 1.310300 5.908347 8.200776 26 6 0 0.057528 9.665801 2.741242 27 6 0 1.171728 9.358322 1.961514 28 6 0 1.260265 9.850196 0.668263 29 6 0 0.278756 10.647980 0.102640 30 6 0 -0.837662 10.960986 0.871646 31 6 0 -0.925914 10.468061 2.162621 32 1 0 4.074903 11.795149 5.907703 33 1 0 0.791949 12.527178 3.452298 34 1 0 0.984170 7.984356 5.301528 35 1 0 -2.195670 8.924094 4.116280 36 1 0 -2.751516 7.048803 8.935518 37 1 0 -1.056108 6.799187 10.478819 38 1 0 0.585222 5.774243 12.005617 39 1 0 3.171167 4.938493 8.671776 40 1 0 1.505887 5.946635 7.135450 41 1 0 1.964083 8.743453 2.368307 42 1 0 0.391093 11.011753 -0.911539 43 1 0 -1.638636 11.581022 0.486663 44 1 0 -0.933302 11.037680 4.900458 45 1 0 -0.173288 10.049974 6.169147 46 1 0 -0.411239 6.478193 3.653643 47 1 0 -2.187175 6.460189 3.608850 48 1 0 -1.280142 7.382879 2.396569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823524 0.000000 3 F 8.713364 5.416095 0.000000 4 O 4.663112 4.225958 4.799022 0.000000 5 N 5.454139 3.844720 5.507740 2.824909 0.000000 6 N 5.981088 5.147118 6.087336 3.062433 1.348047 7 N 7.641006 5.267158 5.406641 4.432521 2.188793 8 N 2.555657 5.212978 7.462984 2.804196 4.379153 9 N 9.344340 12.640126 13.291529 9.064864 10.174444 10 C 7.255018 5.796683 5.984972 4.013154 2.081592 11 C 6.586432 3.962717 5.069325 3.758270 1.345588 12 C 4.073148 2.989377 5.801236 2.416402 1.449184 13 C 4.022448 2.863792 4.882559 1.404818 2.478911 14 C 2.842121 2.977943 5.883184 2.440107 3.839812 15 C 3.722861 3.832663 5.626648 2.925479 5.026487 16 C 1.734704 4.171896 7.186177 2.959714 4.269379 17 C 1.717227 6.248899 9.559037 5.019425 5.935959 18 C 2.539747 6.279886 8.836570 4.123387 5.350313 19 C 8.189419 11.526203 12.386642 8.035526 9.179129 20 C 3.984812 7.573577 9.562204 4.807002 6.061876 21 C 4.697305 8.642207 10.906875 6.124619 7.050953 22 C 6.072239 9.874927 11.722786 7.013712 7.961591 23 C 6.755949 10.156431 11.327523 6.815045 8.004478 24 C 6.293453 9.271921 10.041365 5.664018 7.149857 25 C 4.977460 7.949802 9.085668 4.526367 6.126451 26 C 5.239645 2.369810 3.620100 2.354710 2.964298 27 C 6.417354 3.621561 2.346225 2.649066 3.586779 28 C 7.575199 4.072907 1.343195 4.034811 4.585756 29 C 7.799627 3.615565 2.348954 4.945386 5.057129 30 C 6.865690 2.344451 3.607177 4.793869 4.634323 31 C 5.545955 1.353885 4.062410 3.678136 3.623678 32 H 8.058214 6.870807 6.612328 4.736137 3.122827 33 H 6.738295 3.345198 4.866294 4.243807 2.134601 34 H 4.174964 4.769774 5.748637 0.974052 3.193814 35 H 2.832927 2.247924 6.200981 3.357905 4.124842 36 H 2.453406 7.151749 10.636830 6.083262 6.861682 37 H 4.418429 8.631742 11.410566 6.619094 7.296384 38 H 6.772166 10.728960 12.764223 8.034062 8.809910 39 H 7.120609 9.731447 9.907487 5.854043 7.480830 40 H 4.917787 7.347665 8.089188 3.677718 5.628578 41 H 6.583552 4.512016 2.586519 2.261294 3.714071 42 H 8.832109 4.506323 2.587884 5.988185 6.019432 43 H 7.287417 2.556273 4.508229 5.759966 5.365099 44 H 4.097867 2.295516 6.132936 3.359040 2.079502 45 H 3.530088 3.835361 6.740255 2.708671 2.046900 46 H 4.207494 4.673678 5.548230 2.578859 5.132334 47 H 3.481047 4.402411 6.595639 3.916703 5.940374 48 H 4.618591 3.530987 4.882550 3.303014 5.218968 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470706 6.433676 0.000000 9 N 9.213606 11.324290 7.629220 0.000000 10 C 1.319479 1.359539 5.757524 10.016243 0.000000 11 C 2.201929 1.320056 5.656251 11.365722 2.088283 12 C 2.433889 3.602149 3.346983 10.005366 3.473434 13 C 3.282261 4.361568 2.971116 10.019752 4.255468 14 C 4.613240 5.856039 2.478043 10.050364 5.709919 15 C 5.706747 6.850643 3.165565 10.352523 6.719650 16 C 4.741027 6.423322 1.301393 8.886040 6.000189 17 C 6.087837 8.068915 2.308038 7.753326 7.405114 18 C 5.291418 7.393454 1.381205 6.860457 6.598356 19 C 8.286365 10.449406 6.488662 1.157800 9.171194 20 C 5.678565 7.904973 2.466499 5.386240 6.910545 21 C 6.593806 8.840150 3.731542 4.830830 7.790178 22 C 7.315508 9.569826 4.876907 3.508051 8.409593 23 C 7.228529 9.448575 5.082840 2.596128 8.229031 24 C 6.402916 8.578052 4.250881 3.509153 7.398238 25 C 5.572209 7.763771 2.869478 4.832730 6.694453 26 C 3.974785 4.258981 4.436158 11.377571 4.571686 27 C 4.318614 4.307260 5.220207 11.593869 4.644873 28 C 5.384450 4.840105 6.568733 12.923457 5.462017 29 C 6.077281 5.305160 7.225925 13.985094 6.143814 30 C 5.838419 5.262081 6.684971 13.814209 6.087932 31 C 4.854487 4.757386 5.348723 12.572528 5.350166 32 H 2.099379 2.151779 6.388385 9.748158 1.080648 33 H 3.230186 2.150226 6.131343 12.296026 3.149486 34 H 3.196841 4.953867 1.989094 8.185380 4.315646 35 H 5.108311 6.105174 3.321275 10.944459 6.143878 36 H 6.963926 8.968307 3.350659 7.705471 8.270310 37 H 6.962670 9.159927 4.068339 5.637024 8.184491 38 H 8.148843 10.386788 5.836382 3.486446 9.215181 39 H 6.656547 8.724297 4.893691 3.488568 7.530109 40 H 5.151351 7.234446 2.520585 5.648859 6.243805 41 H 4.115226 4.381583 4.989538 10.819218 4.448699 42 H 7.014182 6.012391 8.301157 14.995916 6.952469 43 H 6.635103 5.943170 7.431668 14.705194 6.862527 44 H 3.262833 3.973282 4.035704 10.906533 4.128596 45 H 2.517046 4.195413 2.730774 9.136760 3.752603 46 H 5.578994 6.864239 2.969693 9.615414 6.578060 47 H 6.621087 7.852124 3.465583 10.532057 7.696650 48 H 6.030032 6.830249 4.170486 11.310941 6.892786 11 12 13 14 15 11 C 0.000000 12 C 2.526196 0.000000 13 C 3.337456 1.550170 0.000000 14 C 4.755682 2.547984 1.560059 0.000000 15 C 5.826002 3.914211 2.550752 1.534577 0.000000 16 C 5.433966 2.956616 2.519087 1.506595 2.483367 17 C 7.215311 4.762323 4.811561 3.914158 4.678265 18 C 6.676636 4.354650 4.269940 3.670102 4.345214 19 C 10.405484 8.932845 8.939944 8.923904 9.256590 20 C 7.401363 5.332684 5.288848 4.937124 5.476669 21 C 8.389599 6.364586 6.525113 6.143606 6.766537 22 C 9.275358 7.444706 7.595365 7.343218 7.880859 23 C 9.276388 7.635770 7.630913 7.538011 7.919874 24 C 8.393894 6.804082 6.610705 6.600957 6.860529 25 C 7.410546 5.606952 5.353553 5.237972 5.549802 26 C 3.204845 2.506216 1.524008 2.531158 3.007443 27 C 3.585789 3.567370 2.536667 3.624138 3.676923 28 C 4.216069 4.697441 3.806866 4.769541 4.686276 29 C 4.522008 5.053059 4.347782 5.121564 5.140116 30 C 4.220693 4.367319 3.843092 4.414619 4.682501 31 C 3.565545 3.090522 2.553928 3.112107 3.645286 32 H 3.131690 4.459109 5.181263 6.615919 7.564975 33 H 1.081526 2.858229 3.533802 4.812067 5.838697 34 H 4.330564 2.639185 1.931182 2.516931 3.080912 35 H 4.882051 2.764146 2.165460 1.093078 2.160176 36 H 8.138618 5.719255 5.869600 4.950120 5.679283 37 H 8.625053 6.510585 6.806983 6.303871 7.043741 38 H 10.114043 8.304083 8.555262 8.274767 8.862255 39 H 8.648617 7.269342 6.960580 7.081619 7.203347 40 H 6.857424 5.126940 4.641897 4.613486 4.772150 41 H 3.893037 3.818176 2.738815 3.875534 3.820468 42 H 5.345596 6.097972 5.430693 6.173528 6.109560 43 H 4.877119 5.043948 4.688095 5.085034 5.399719 44 H 2.739808 1.091309 2.188556 2.812821 4.236291 45 H 3.312781 1.091497 2.178737 2.764247 4.187538 46 H 5.995623 4.196729 2.768765 2.164384 1.091919 47 H 6.786052 4.711300 3.502286 2.170087 1.092080 48 H 5.787714 4.240021 2.811287 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430408 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737538 6.609162 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715905 3.024819 2.502026 3.721409 1.400894 22 C 5.973021 4.402657 3.774264 2.455102 2.421011 23 C 6.315639 5.195994 4.264347 1.438328 2.790114 24 C 5.539664 4.938891 3.764966 2.455422 2.420930 25 C 4.155424 3.758400 2.487088 3.722705 1.400266 26 C 3.861099 6.236591 5.760363 10.324582 6.780055 27 C 4.887743 7.254515 6.588928 10.604574 7.422731 28 C 6.137823 8.539382 7.938890 11.952570 8.804183 29 C 6.574855 8.973966 8.562235 12.974726 9.576883 30 C 5.853880 8.177510 7.947016 12.754513 9.093681 31 C 4.505687 6.812055 6.585292 11.493599 7.752662 32 H 6.794409 8.027961 7.129979 8.996406 7.234724 33 H 5.689548 7.596766 7.198254 11.304589 8.074370 34 H 2.498514 4.254647 3.238598 7.131602 3.837377 35 H 2.120639 4.258132 4.328279 9.804369 5.703435 36 H 3.489111 1.079825 2.209506 6.601054 2.936010 37 H 4.817911 2.735738 2.724552 4.588809 2.160536 38 H 6.862120 5.069350 4.649797 2.672808 3.405717 39 H 6.185194 5.879156 4.636419 2.673509 3.405666 40 H 3.775455 4.026349 2.685158 4.598349 2.150295 41 H 4.926458 7.183801 6.342026 9.873594 6.990620 42 H 7.640132 10.040753 9.640469 14.000254 10.650482 43 H 6.487056 8.716802 8.629860 13.627471 9.850505 44 H 3.345123 5.071578 4.942250 9.817325 6.063202 45 H 2.569451 3.921493 3.503312 8.052640 4.427164 46 H 2.756642 4.792194 4.175597 8.556178 5.070464 47 H 2.695585 4.495166 4.396656 9.427703 5.582084 48 H 3.437607 5.711939 5.400005 10.231276 6.522209 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428474 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039695 9.088887 9.052707 7.960440 6.744954 27 C 8.742981 9.662094 9.429787 8.224138 7.130913 28 C 10.124843 11.048125 10.798516 9.574725 8.501731 29 C 10.856416 11.878736 11.758054 10.592746 9.439704 30 C 10.305040 11.424544 11.465016 10.395853 9.157459 31 C 8.941637 10.082122 10.177889 9.157426 7.889928 32 H 8.031691 8.485591 8.196356 7.411152 6.896061 33 H 9.086044 10.059216 10.122946 9.227795 8.162455 34 H 5.161036 6.046577 5.877827 4.761853 3.580757 35 H 6.797574 8.069320 8.395011 7.546213 6.170062 36 H 2.925186 4.245390 5.260723 5.278615 4.282387 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332248 9.136733 8.770683 7.509935 6.517895 42 H 11.935838 12.948631 12.801983 11.617390 10.484464 43 H 11.011475 12.183012 12.309355 11.289491 10.019132 44 H 7.008705 8.169503 8.489999 7.733557 6.498917 45 H 5.361566 6.453516 6.740562 6.028558 4.845784 46 H 6.427442 7.413075 7.282456 6.126878 4.895390 47 H 6.781941 7.935321 8.076688 7.110728 5.798504 48 H 7.826861 8.927787 8.917613 7.806814 6.524833 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540749 5.471650 6.257537 7.030326 7.084561 33 H 3.038496 3.522544 3.890553 3.874914 3.430504 34 H 3.200153 3.616441 5.002472 5.883955 5.639437 35 H 2.741853 4.021310 4.968900 5.020346 4.064575 36 H 7.287555 8.328412 9.606752 10.007815 9.164827 37 H 8.326329 9.168255 10.531915 11.147204 10.472156 38 H 10.062371 10.680524 12.066675 12.865771 12.364958 39 H 8.198378 8.280112 9.582932 10.695530 10.638757 40 H 5.936244 6.206519 7.557951 8.548035 8.358898 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874755 3.381178 2.166665 1.083613 44 H 2.743358 3.986075 4.912568 4.963871 4.030677 45 H 3.457080 4.471200 5.688120 6.112648 5.416166 46 H 3.348591 3.696515 4.803834 5.520221 5.293088 47 H 4.008414 4.732348 5.658979 5.992656 5.437890 48 H 2.668313 3.178571 3.940604 4.284059 3.914592 31 32 33 34 35 31 C 0.000000 32 H 6.387094 0.000000 33 H 2.975615 4.164453 0.000000 34 H 4.435080 4.943908 4.908547 0.000000 35 H 2.795156 7.125464 4.727468 3.521264 0.000000 36 H 7.803607 8.848473 8.522584 5.294950 5.201032 37 H 9.090474 8.496000 9.251875 5.689614 6.804096 38 H 11.009087 9.252769 10.899731 7.070259 8.938486 39 H 9.472659 7.447857 9.512716 5.041707 8.089529 40 H 7.147445 6.504792 7.574884 2.790657 5.628691 41 H 3.371744 5.127937 4.106764 3.184374 4.515704 42 H 3.388299 7.790137 4.636839 6.936791 6.027324 43 H 2.134360 7.878963 3.949424 6.557289 4.532513 44 H 2.796475 5.164342 2.700420 3.627719 2.583748 45 H 4.097987 4.600122 3.801249 2.521755 3.093848 46 H 4.290347 7.312748 6.170772 2.632720 3.062786 47 H 4.443579 8.541672 6.760773 3.904571 2.515629 48 H 3.114251 7.776420 5.645524 3.731979 2.484138 36 37 38 39 40 36 H 0.000000 37 H 2.306186 0.000000 38 H 4.709971 2.464870 0.000000 39 H 6.292944 4.959580 4.301173 0.000000 40 H 4.751894 4.297531 4.959422 2.479880 0.000000 41 H 8.260568 8.870294 10.178173 7.461132 5.545971 42 H 11.070027 12.230305 13.939946 11.681319 9.573516 43 H 9.652081 11.092721 13.090092 11.586780 9.265026 44 H 5.958083 7.006998 8.971787 8.262541 6.071538 45 H 4.827742 5.469941 7.274722 6.601194 4.537704 46 H 5.805230 6.863083 8.440612 6.354995 4.010100 47 H 5.388724 6.970703 8.869182 7.527324 5.132188 48 H 6.710767 8.106395 9.919732 8.072632 5.681703 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529593 0.000000 44 H 4.479968 5.961041 4.502700 0.000000 45 H 4.552114 7.167961 6.064815 1.778415 0.000000 46 H 3.525003 6.483656 6.129856 4.755631 4.375157 47 H 4.897467 6.913619 6.022614 4.918728 4.847414 48 H 3.518090 5.187035 4.626085 4.443797 4.750881 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361361 0.0722606 0.0650451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9196299654 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.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= 0.000039 -0.000008 0.000003 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2022 1023. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2767 371. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 A.U. after 2 cycles NFock= 2 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 0.000000020 -0.000003271 -0.000001471 2 9 -0.000001051 -0.000001415 -0.000000305 3 9 0.000001367 0.000003425 0.000001105 4 8 0.000000585 0.000001062 0.000000286 5 7 -0.000002338 0.000001030 0.000001002 6 7 -0.000002294 0.000001555 0.000001573 7 7 -0.000003382 0.000002491 0.000002093 8 7 0.000000667 -0.000001251 -0.000000603 9 7 0.000001289 0.000001248 0.000000242 10 6 -0.000002936 0.000002498 0.000002126 11 6 -0.000002711 0.000001325 0.000001425 12 6 -0.000001609 -0.000000387 0.000000333 13 6 -0.000000018 0.000000130 -0.000000013 14 6 0.000000633 -0.000001233 -0.000000771 15 6 0.000002210 -0.000000936 -0.000001100 16 6 0.000000411 -0.000001756 -0.000000944 17 6 0.000000203 -0.000003052 -0.000001442 18 6 0.000000388 -0.000001762 -0.000000928 19 6 0.000000869 0.000000763 -0.000000246 20 6 0.000000570 -0.000001126 -0.000000735 21 6 0.000000065 -0.000001829 -0.000000801 22 6 0.000000326 -0.000001203 -0.000000614 23 6 0.000000992 0.000000060 -0.000000152 24 6 0.000001449 0.000000706 -0.000000015 25 6 0.000001272 0.000000145 -0.000000343 26 6 0.000000079 0.000000480 0.000000239 27 6 0.000000675 0.000001769 0.000000558 28 6 0.000000710 0.000002239 0.000000812 29 6 0.000000298 0.000001477 0.000000590 30 6 -0.000000331 0.000000273 0.000000164 31 6 -0.000000411 -0.000000201 0.000000063 32 1 -0.000003185 0.000003310 0.000002500 33 1 -0.000002822 0.000000981 0.000001382 34 1 0.000000544 0.000000609 0.000000099 35 1 0.000000150 -0.000001980 -0.000000934 36 1 -0.000000079 -0.000003799 -0.000001705 37 1 -0.000000511 -0.000002726 -0.000001069 38 1 -0.000000195 -0.000001635 -0.000000718 39 1 0.000001953 0.000001706 0.000000129 40 1 0.000001681 0.000000594 -0.000000252 41 1 0.000001060 0.000002379 0.000000724 42 1 0.000000345 0.000001888 0.000000748 43 1 -0.000000749 -0.000000373 0.000000063 44 1 -0.000002056 -0.000000961 0.000000185 45 1 -0.000001732 -0.000000703 0.000000238 46 1 0.000002623 -0.000000169 -0.000000887 47 1 0.000002661 -0.000001775 -0.000001638 48 1 0.000002317 -0.000000598 -0.000000991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003799 RMS 0.000001443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000227 RMS 0.000000045 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= -2.73D-11 DEPred=-4.36D-11 R= 6.26D-01 Trust test= 6.26D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04585 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-4.23227485D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.61902 0.38098 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 3.27811 0.00000 -0.00000 0.00000 -0.00000 3.27811 R2 3.24509 0.00000 -0.00000 0.00000 -0.00000 3.24509 R3 2.55847 0.00000 -0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 0.00000 0.00000 0.00000 0.00000 2.65472 R6 1.84069 0.00000 -0.00000 0.00000 0.00000 1.84069 R7 2.54744 0.00000 0.00000 0.00000 0.00000 2.54744 R8 2.54279 -0.00000 -0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 -0.00000 -0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R12 2.49454 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 0.00000 0.00000 0.00000 0.00000 2.45928 R14 2.61010 -0.00000 0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R17 2.04379 -0.00000 0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 -0.00000 -0.00000 0.00000 -0.00000 2.92940 R19 2.06227 0.00000 -0.00000 -0.00000 -0.00000 2.06227 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.94808 0.00000 0.00000 0.00000 0.00000 2.94809 R22 2.87996 -0.00000 -0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 -0.00000 -0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 0.00000 -0.00000 0.00000 0.00000 2.84705 R25 2.06562 0.00000 -0.00000 0.00000 0.00000 2.06562 R26 2.06343 -0.00000 -0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 -0.00000 -0.00000 0.00000 -0.00000 2.06373 R28 2.06416 -0.00000 -0.00000 0.00000 0.00000 2.06416 R29 2.58320 -0.00000 0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 -0.00000 -0.00000 0.00000 -0.00000 2.04057 R31 2.78605 -0.00000 0.00000 -0.00000 -0.00000 2.78605 R32 2.71805 -0.00000 0.00000 -0.00000 -0.00000 2.71805 R33 2.64731 -0.00000 0.00000 -0.00000 0.00000 2.64731 R34 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R35 2.61895 -0.00000 -0.00000 -0.00000 -0.00000 2.61895 R36 2.04983 0.00000 -0.00000 0.00000 0.00000 2.04983 R37 2.64540 -0.00000 0.00000 -0.00000 -0.00000 2.64540 R38 2.04852 -0.00000 -0.00000 -0.00000 -0.00000 2.04852 R39 2.64358 -0.00000 -0.00000 -0.00000 -0.00000 2.64358 R40 2.62105 0.00000 0.00000 -0.00000 0.00000 2.62105 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 -0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63477 -0.00000 -0.00000 0.00000 0.00000 2.63477 R44 2.63587 0.00000 -0.00000 0.00000 0.00000 2.63587 R45 2.62003 -0.00000 -0.00000 -0.00000 -0.00000 2.62003 R46 2.04525 -0.00000 -0.00000 0.00000 0.00000 2.04525 R47 2.61831 -0.00000 0.00000 -0.00000 -0.00000 2.61831 R48 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61669 0.00000 0.00000 0.00000 0.00000 2.61669 R51 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 A1 1.56221 -0.00000 0.00000 -0.00000 -0.00000 1.56220 A2 1.87019 0.00000 0.00000 -0.00000 0.00000 1.87019 A3 1.91396 0.00000 -0.00000 0.00000 0.00000 1.91396 A4 2.11010 -0.00000 -0.00000 -0.00000 -0.00000 2.11010 A5 2.25696 0.00000 0.00000 -0.00000 0.00000 2.25696 A6 1.79034 -0.00000 0.00000 -0.00000 -0.00000 1.79034 A7 1.78701 0.00000 0.00000 0.00000 0.00000 1.78701 A8 1.95474 0.00000 -0.00000 0.00000 -0.00000 1.95474 A9 2.00678 -0.00000 -0.00000 0.00000 -0.00000 2.00678 A10 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A11 2.15231 0.00000 0.00000 -0.00000 -0.00000 2.15231 A12 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A13 2.14307 -0.00000 0.00000 -0.00000 -0.00000 2.14307 A14 2.21343 0.00000 -0.00000 0.00000 0.00000 2.21343 A15 1.94488 0.00000 -0.00000 -0.00000 -0.00000 1.94488 A16 1.90357 0.00000 0.00000 -0.00000 -0.00000 1.90357 A17 1.85871 -0.00000 -0.00000 0.00000 -0.00000 1.85871 A18 1.93203 -0.00000 0.00000 0.00000 0.00000 1.93203 A19 1.91832 0.00000 -0.00000 0.00000 0.00000 1.91832 A20 1.90455 0.00000 -0.00000 0.00000 0.00000 1.90455 A21 1.91323 0.00000 -0.00000 -0.00000 -0.00000 1.91323 A22 1.93146 -0.00000 -0.00000 0.00000 -0.00000 1.93146 A23 1.86668 0.00000 0.00000 -0.00000 -0.00000 1.86668 A24 1.92012 -0.00000 0.00000 0.00000 0.00000 1.92012 A25 1.90626 -0.00000 0.00000 -0.00000 0.00000 1.90626 A26 1.92525 0.00000 0.00000 0.00000 0.00000 1.92525 A27 1.93770 0.00000 -0.00000 -0.00000 -0.00000 1.93770 A28 1.92767 -0.00000 -0.00000 -0.00000 -0.00000 1.92767 A29 1.88702 0.00000 0.00000 -0.00000 0.00000 1.88702 A30 1.91087 0.00000 0.00000 0.00000 0.00000 1.91087 A31 1.91011 -0.00000 0.00000 -0.00000 -0.00000 1.91011 A32 1.88964 0.00000 0.00000 -0.00000 -0.00000 1.88964 A33 1.91705 -0.00000 0.00000 0.00000 0.00000 1.91705 A34 1.92474 -0.00000 -0.00000 -0.00000 -0.00000 1.92474 A35 1.92856 -0.00000 -0.00000 -0.00000 -0.00000 1.92856 A36 1.90015 0.00000 -0.00000 0.00000 -0.00000 1.90015 A37 1.89871 0.00000 0.00000 0.00000 0.00000 1.89871 A38 1.89408 0.00000 0.00000 -0.00000 -0.00000 1.89408 A39 1.98777 -0.00000 0.00000 0.00000 0.00000 1.98777 A40 2.13580 0.00000 0.00000 -0.00000 0.00000 2.13580 A41 2.15944 -0.00000 -0.00000 0.00000 -0.00000 2.15943 A42 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A43 2.11004 -0.00000 -0.00000 0.00000 -0.00000 2.11004 A44 2.24687 -0.00000 0.00000 -0.00000 0.00000 2.24687 A45 1.99397 -0.00000 -0.00000 -0.00000 -0.00000 1.99397 A46 2.08477 -0.00000 -0.00000 0.00000 -0.00000 2.08477 A47 2.20435 0.00000 0.00000 0.00000 0.00000 2.20435 A48 2.11087 0.00000 0.00000 -0.00000 -0.00000 2.11087 A49 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A50 2.08159 -0.00000 -0.00000 -0.00000 -0.00000 2.08159 A51 2.10532 -0.00000 0.00000 -0.00000 0.00000 2.10532 A52 2.09789 -0.00000 0.00000 -0.00000 0.00000 2.09789 A53 2.07982 0.00000 -0.00000 0.00000 -0.00000 2.07982 A54 2.08665 0.00000 0.00000 0.00000 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-0.00000 -0.00135 D116 3.13938 -0.00000 -0.00000 0.00000 -0.00000 3.13938 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 3.14050 -0.00000 -0.00000 0.00000 0.00000 3.14050 D119 -3.14066 0.00000 0.00000 -0.00000 -0.00000 -3.14066 D120 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 D121 3.13044 -0.00000 -0.00000 0.00000 0.00000 3.13044 D122 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D123 -0.01003 -0.00000 -0.00000 0.00000 0.00000 -0.01003 D124 -3.13907 0.00000 0.00000 0.00000 0.00000 -3.13907 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 0.000009 0.000004 NO Predicted change in Energy=-1.086822D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963066 7.943617 6.660925 2 9 0 -2.017619 10.800394 2.891146 3 9 0 2.343912 9.541025 -0.062685 4 8 0 1.107463 8.410654 4.434433 5 7 0 1.136164 11.165358 5.059633 6 7 0 2.178870 10.894559 5.869979 7 7 0 2.712428 12.542365 4.419276 8 7 0 -0.481845 7.355697 6.489842 9 7 0 3.710810 4.230082 12.044764 10 6 0 3.096948 11.744491 5.450726 11 6 0 1.473354 12.143679 4.199518 12 6 0 -0.086385 10.390963 5.135932 13 6 0 -0.045356 9.171860 4.179307 14 6 0 -1.329330 8.305116 4.363562 15 6 0 -1.300556 7.076325 3.444774 16 6 0 -1.461623 7.858335 5.796291 17 6 0 -2.194857 7.254237 8.033324 18 6 0 -0.875567 7.013292 7.768696 19 6 0 2.937372 4.703024 11.324612 20 6 0 0.107867 6.426483 8.697197 21 6 0 -0.142409 6.376774 10.074657 22 6 0 0.779877 5.809663 10.939792 23 6 0 1.975708 5.289869 10.430406 24 6 0 2.242091 5.342160 9.058076 25 6 0 1.310300 5.908347 8.200774 26 6 0 0.057526 9.665801 2.741240 27 6 0 1.171724 9.358323 1.961510 28 6 0 1.260260 9.850201 0.668261 29 6 0 0.278753 10.647990 0.102642 30 6 0 -0.837664 10.960995 0.871650 31 6 0 -0.925915 10.468065 2.162623 32 1 0 4.074900 11.795134 5.907721 33 1 0 0.791959 12.527169 3.452301 34 1 0 0.984170 7.984349 5.301519 35 1 0 -2.195671 8.924085 4.116273 36 1 0 -2.751512 7.048826 8.935522 37 1 0 -1.056108 6.799189 10.478816 38 1 0 0.585223 5.774253 12.005615 39 1 0 3.171168 4.938498 8.671776 40 1 0 1.505886 5.946634 7.135449 41 1 0 1.964077 8.743450 2.368299 42 1 0 0.391089 11.011766 -0.911536 43 1 0 -1.638638 11.581034 0.486670 44 1 0 -0.933303 11.037676 4.900459 45 1 0 -0.173293 10.049964 6.169147 46 1 0 -0.411236 6.478186 3.653643 47 1 0 -2.187172 6.460182 3.608841 48 1 0 -1.280133 7.382872 2.396565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823514 0.000000 3 F 8.713361 5.416095 0.000000 4 O 4.663111 4.225959 4.799022 0.000000 5 N 5.454121 3.844720 5.507745 2.824906 0.000000 6 N 5.981067 5.147119 6.087347 3.062432 1.348047 7 N 7.640989 5.267161 5.406646 4.432514 2.188793 8 N 2.555657 5.212979 7.462986 2.804200 4.379151 9 N 9.344340 12.640120 13.291533 9.064863 10.174425 10 C 7.254998 5.796685 5.984983 4.013150 2.081592 11 C 6.586416 3.962719 5.069324 3.758262 1.345587 12 C 4.073132 2.989375 5.801238 2.416402 1.449184 13 C 4.022442 2.863792 4.882559 1.404818 2.478910 14 C 2.842121 2.977946 5.883183 2.440107 3.839812 15 C 3.722871 3.832672 5.626647 2.925477 5.026486 16 C 1.734704 4.171895 7.186177 2.959716 4.269375 17 C 1.717227 6.248891 9.559036 5.019425 5.935942 18 C 2.539747 6.279882 8.836572 4.123389 5.350302 19 C 8.189419 11.526197 12.386645 8.035525 9.179111 20 C 3.984813 7.573574 9.562207 4.807004 6.061865 21 C 4.697304 8.642202 10.906878 6.124621 7.050940 22 C 6.072239 9.874922 11.722788 7.013713 7.961576 23 C 6.755950 10.156426 11.327527 6.815046 8.004463 24 C 6.293455 9.271918 10.041370 5.664019 7.149843 25 C 4.977461 7.949800 9.085674 4.526369 6.126440 26 C 5.239640 2.369810 3.620101 2.354710 2.964300 27 C 6.417351 3.621561 2.346225 2.649066 3.586782 28 C 7.575195 4.072908 1.343195 4.034810 4.585759 29 C 7.799622 3.615565 2.348954 4.945386 5.057132 30 C 6.865684 2.344451 3.607177 4.793869 4.634324 31 C 5.545948 1.353885 4.062410 3.678136 3.623679 32 H 8.058193 6.870809 6.612342 4.736134 3.122827 33 H 6.738281 3.345201 4.866286 4.243798 2.134601 34 H 4.174963 4.769774 5.748637 0.974052 3.193812 35 H 2.832926 2.247927 6.200977 3.357905 4.124846 36 H 2.453405 7.151737 10.636829 6.083262 6.861660 37 H 4.418427 8.631737 11.410567 6.619096 7.296372 38 H 6.772165 10.728953 12.764225 8.034062 8.809894 39 H 7.120611 9.731445 9.907493 5.854044 7.480816 40 H 4.917789 7.347665 8.089194 3.677720 5.628569 41 H 6.583549 4.512016 2.586519 2.261294 3.714075 42 H 8.832105 4.506323 2.587884 5.988185 6.019434 43 H 7.287410 2.556273 4.508229 5.759966 5.365100 44 H 4.097851 2.295513 6.132935 3.359040 2.079502 45 H 3.530068 3.835358 6.740257 2.708672 2.046900 46 H 4.207502 4.673688 5.548236 2.578859 5.132332 47 H 3.481064 4.402417 6.595637 3.916703 5.940373 48 H 4.618601 3.531000 4.882544 3.303007 5.218968 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470702 6.433673 0.000000 9 N 9.213581 11.324261 7.629219 0.000000 10 C 1.319479 1.359539 5.757520 10.016212 0.000000 11 C 2.201929 1.320056 5.656249 11.365699 2.088283 12 C 2.433889 3.602149 3.346984 10.005354 3.473434 13 C 3.282262 4.361566 2.971118 10.019749 4.255468 14 C 4.613239 5.856039 2.478042 10.050362 5.709918 15 C 5.706745 6.850641 3.165561 10.352523 6.719647 16 C 4.741021 6.423317 1.301393 8.886040 6.000183 17 C 6.087815 8.068896 2.308038 7.753326 7.405092 18 C 5.291403 7.393441 1.381205 6.860457 6.598341 19 C 8.286342 10.449380 6.488661 1.157800 9.171165 20 C 5.678549 7.904958 2.466499 5.386240 6.910527 21 C 6.593788 8.840133 3.731542 4.830829 7.790158 22 C 7.315487 9.569805 4.876907 3.508050 8.409569 23 C 7.228508 9.448553 5.082840 2.596128 8.229006 24 C 6.402897 8.578032 4.250880 3.509154 7.398216 25 C 5.572193 7.763755 2.869476 4.832730 6.694435 26 C 3.974790 4.258982 4.436160 11.377569 4.571690 27 C 4.318622 4.307263 5.220210 11.593870 4.644881 28 C 5.384459 4.840109 6.568736 12.923458 5.462026 29 C 6.077287 5.305164 7.225927 13.985093 6.143822 30 C 5.838423 5.262085 6.684973 13.814206 6.087937 31 C 4.854490 4.757388 5.348724 12.572524 5.350169 32 H 2.099379 2.151779 6.388380 9.748122 1.080648 33 H 3.230186 2.150226 6.131342 12.296006 3.149486 34 H 3.196839 4.953861 1.989098 8.185379 4.315642 35 H 5.108313 6.105178 3.321275 10.944457 6.143880 36 H 6.963899 8.968283 3.350659 7.705473 8.270282 37 H 6.962652 9.159911 4.068341 5.637022 8.184472 38 H 8.148821 10.386765 5.836382 3.486444 9.215155 39 H 6.656530 8.724276 4.893689 3.488569 7.530087 40 H 5.151339 7.234432 2.520583 5.648860 6.243791 41 H 4.115236 4.381585 4.989540 10.819221 4.448708 42 H 7.014189 6.012396 8.301160 14.995916 6.952477 43 H 6.635106 5.943174 7.431670 14.705190 6.862531 44 H 3.262832 3.973283 4.035706 10.906522 4.128596 45 H 2.517044 4.195413 2.730774 9.136748 3.752602 46 H 5.578992 6.864236 2.969686 9.615412 6.578057 47 H 6.621085 7.852123 3.465581 10.532062 7.696648 48 H 6.030030 6.830247 4.170482 11.310939 6.892783 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337453 1.550170 0.000000 14 C 4.755682 2.547985 1.560059 0.000000 15 C 5.826001 3.914212 2.550752 1.534577 0.000000 16 C 5.433962 2.956613 2.519087 1.506595 2.483368 17 C 7.215295 4.762308 4.811556 3.914158 4.678271 18 C 6.676625 4.354643 4.269939 3.670102 4.345215 19 C 10.405463 8.932834 8.939941 8.923902 9.256589 20 C 7.401351 5.332677 5.288847 4.937124 5.476669 21 C 8.389585 6.364579 6.525111 6.143606 6.766538 22 C 9.275341 7.444697 7.595362 7.343217 7.880859 23 C 9.276370 7.635761 7.630910 7.538010 7.919874 24 C 8.393878 6.804074 6.610703 6.600956 6.860528 25 C 7.410533 5.606946 5.353552 5.237972 5.549800 26 C 3.204843 2.506216 1.524008 2.531158 3.007446 27 C 3.585787 3.567372 2.536667 3.624137 3.676922 28 C 4.216068 4.697442 3.806866 4.769541 4.686277 29 C 4.522007 5.053058 4.347782 5.121565 5.140122 30 C 4.220693 4.367317 3.843092 4.414621 4.682509 31 C 3.565545 3.090521 2.553928 3.112109 3.645293 32 H 3.131690 4.459109 5.181264 6.615918 7.564972 33 H 1.081526 2.858229 3.533798 4.812068 5.838696 34 H 4.330558 2.639186 1.931183 2.516930 3.080906 35 H 4.882055 2.764149 2.165461 1.093078 2.160175 36 H 8.138597 5.719237 5.869594 4.950120 5.679291 37 H 8.625041 6.510577 6.806982 6.303872 7.043743 38 H 10.114026 8.304073 8.555259 8.274767 8.862255 39 H 8.648600 7.269334 6.960579 7.081618 7.203345 40 H 6.857413 5.126935 4.641897 4.613485 4.772149 41 H 3.893035 3.818179 2.738815 3.875532 3.820463 42 H 5.345596 6.097971 5.430693 6.173529 6.109566 43 H 4.877120 5.043946 4.688095 5.085037 5.399729 44 H 2.739810 1.091309 2.188556 2.812824 4.236295 45 H 3.312782 1.091497 2.178737 2.764246 4.187536 46 H 5.995621 4.196729 2.768767 2.164384 1.091919 47 H 6.786051 4.711301 3.502286 2.170087 1.092080 48 H 5.787712 4.240021 2.811285 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737537 6.609163 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228441 0.000000 21 C 4.715905 3.024818 2.502025 3.721408 1.400894 22 C 5.973021 4.402657 3.774264 2.455101 2.421011 23 C 6.315638 5.195994 4.264347 1.438328 2.790114 24 C 5.539664 4.938893 3.764966 2.455422 2.420930 25 C 4.155424 3.758402 2.487088 3.722704 1.400266 26 C 3.861099 6.236587 5.760362 10.324579 6.780054 27 C 4.887743 7.254513 6.588928 10.604575 7.422733 28 C 6.137823 8.539380 7.938891 11.952572 8.804185 29 C 6.574856 8.973963 8.562235 12.974725 9.576884 30 C 5.853880 8.177506 7.947015 12.754510 9.093680 31 C 4.505687 6.812050 6.585290 11.493595 7.752661 32 H 6.794402 8.027938 7.129963 8.996372 7.234704 33 H 5.689546 7.596752 7.198246 11.304571 8.074360 34 H 2.498516 4.254648 3.238600 7.131601 3.837380 35 H 2.120639 4.258131 4.328279 9.804368 5.703435 36 H 3.489110 1.079825 2.209506 6.601056 2.936011 37 H 4.817911 2.735736 2.724553 4.588809 2.160536 38 H 6.862120 5.069349 4.649797 2.672808 3.405716 39 H 6.185193 5.879157 4.636419 2.673509 3.405666 40 H 3.775454 4.026351 2.685159 4.598348 2.150295 41 H 4.926458 7.183801 6.342028 9.873596 6.990623 42 H 7.640132 10.040750 9.640469 14.000254 10.650483 43 H 6.487056 8.716796 8.629858 13.627468 9.850504 44 H 3.345122 5.071565 4.942245 9.817316 6.063197 45 H 2.569446 3.921475 3.503302 8.052629 4.427156 46 H 2.756641 4.792198 4.175596 8.556175 5.070462 47 H 2.695587 4.495178 4.396661 9.427708 5.582088 48 H 3.437607 5.711945 5.400005 10.231273 6.522208 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428474 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039694 9.088886 9.052706 7.960440 6.744955 27 C 8.742982 9.662095 9.429789 8.224141 7.130916 28 C 10.124844 11.048125 10.798518 9.574728 8.501734 29 C 10.856415 11.878736 11.758054 10.592749 9.439706 30 C 10.305038 11.424542 11.465015 10.395853 9.157460 31 C 8.941634 10.082119 10.177886 9.157425 7.889928 32 H 8.031668 8.485563 8.196327 7.411127 6.896041 33 H 9.086033 10.059202 10.122931 9.227781 8.162444 34 H 5.161039 6.046579 5.877827 4.761853 3.580758 35 H 6.797574 8.069319 8.395011 7.546213 6.170061 36 H 2.925184 4.245389 5.260724 5.278617 4.282390 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408798 3.875633 39 H 3.875114 3.408974 2.155312 1.084138 2.150646 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332251 9.136736 8.770686 7.509939 6.517899 42 H 11.935838 12.948630 12.801984 11.617392 10.484467 43 H 11.011472 12.183008 12.309352 11.289491 10.019133 44 H 7.008698 8.169495 8.489991 7.733551 6.498912 45 H 5.361557 6.453506 6.740552 6.028550 4.845777 46 H 6.427439 7.413072 7.282453 6.126875 4.895386 47 H 6.781946 7.935326 8.076692 7.110731 5.798507 48 H 7.826861 8.927786 8.917610 7.806811 6.524831 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540754 5.471660 6.257548 7.030336 7.084567 33 H 3.038490 3.522537 3.890545 3.874908 3.430500 34 H 3.200153 3.616441 5.002471 5.883955 5.639437 35 H 2.741852 4.021308 4.968897 5.020344 4.064574 36 H 7.287550 8.328410 9.606749 10.007810 9.164820 37 H 8.326327 9.168255 10.531915 11.147202 10.472153 38 H 10.062369 10.680524 12.066675 12.865769 12.364954 39 H 8.198379 8.280114 9.582936 10.695533 10.638758 40 H 5.936246 6.206523 7.557956 8.548039 8.358901 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166664 1.083613 44 H 2.743357 3.986074 4.912567 4.963868 4.030674 45 H 3.457080 4.471202 5.688121 6.112648 5.416165 46 H 3.348598 3.696521 4.803842 5.520232 5.293100 47 H 4.008415 4.732346 5.658978 5.992658 5.437895 48 H 2.668314 3.178566 3.940602 4.284064 3.914602 31 32 33 34 35 31 C 0.000000 32 H 6.387098 0.000000 33 H 2.975612 4.164453 0.000000 34 H 4.435081 4.943904 4.908540 0.000000 35 H 2.795157 7.125466 4.727473 3.521264 0.000000 36 H 7.803599 8.848443 8.522567 5.294951 5.201031 37 H 9.090471 8.495977 9.251866 5.689617 6.804097 38 H 11.009083 9.252739 10.899716 7.070261 8.938486 39 H 9.472659 7.447831 9.512701 5.041706 8.089528 40 H 7.147446 6.504776 7.574874 2.790657 5.628691 41 H 3.371744 5.127949 4.106756 3.184374 4.515700 42 H 3.388299 7.790147 4.636832 6.936790 6.027322 43 H 2.134360 7.878969 3.949422 6.557289 4.532514 44 H 2.796472 5.164341 2.700422 3.627721 2.583754 45 H 4.097985 4.600120 3.801250 2.521758 3.093850 46 H 4.290358 7.312744 6.170771 2.632713 3.062786 47 H 4.443584 8.541669 6.760773 3.904568 2.515627 48 H 3.114260 7.776417 5.645524 3.731970 2.484139 36 37 38 39 40 36 H 0.000000 37 H 2.306181 0.000000 38 H 4.709969 2.464869 0.000000 39 H 6.292948 4.959580 4.301173 0.000000 40 H 4.751898 4.297531 4.959421 2.479880 0.000000 41 H 8.260567 8.870297 10.178175 7.461136 5.545975 42 H 11.070023 12.230303 13.939944 11.681323 9.573521 43 H 9.652073 11.092717 13.090087 11.586780 9.265028 44 H 5.958066 7.006991 8.971778 8.262535 6.071535 45 H 4.827720 5.469932 7.274711 6.601186 4.537698 46 H 5.805237 6.863082 8.440610 6.354991 4.010097 47 H 5.388739 6.970709 8.869188 7.527326 5.132189 48 H 6.710775 8.106396 9.919731 8.072628 5.681699 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479968 5.961038 4.502696 0.000000 45 H 4.552118 7.167961 6.064813 1.778415 0.000000 46 H 3.525003 6.483667 6.129869 4.755634 4.375155 47 H 4.897462 6.913622 6.022621 4.918731 4.847413 48 H 3.518078 5.187041 4.626099 4.443801 4.750879 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775862 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361364 0.0722607 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9202412386 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000007 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2557. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2848 876. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2200 1154. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000072 -0.000003555 -0.000001597 2 9 -0.000000990 -0.000001413 -0.000000316 3 9 0.000001342 0.000003439 0.000001135 4 8 0.000000489 0.000000955 0.000000398 5 7 -0.000002268 0.000000672 0.000001170 6 7 -0.000002397 0.000001698 0.000001397 7 7 -0.000003070 0.000002382 0.000002045 8 7 0.000000615 -0.000000964 -0.000000892 9 7 0.000001188 0.000001177 0.000000075 10 6 -0.000002994 0.000002609 0.000002099 11 6 -0.000002868 0.000001505 0.000001697 12 6 -0.000001495 -0.000000277 0.000000307 13 6 -0.000000196 -0.000000000 0.000000039 14 6 0.000000683 -0.000001231 -0.000000697 15 6 0.000002153 -0.000000895 -0.000001069 16 6 0.000000576 -0.000001619 -0.000000878 17 6 0.000000026 -0.000002884 -0.000001307 18 6 0.000000436 -0.000001871 -0.000000962 19 6 0.000001209 0.000000682 0.000000210 20 6 0.000000615 -0.000001141 -0.000000700 21 6 0.000000045 -0.000001757 -0.000000793 22 6 0.000000148 -0.000001118 -0.000000582 23 6 0.000000916 0.000000063 -0.000000344 24 6 0.000001410 0.000000748 -0.000000194 25 6 0.000001317 0.000000120 -0.000000354 26 6 0.000000036 0.000000527 0.000000145 27 6 0.000000662 0.000001792 0.000000634 28 6 0.000000810 0.000002213 0.000000725 29 6 0.000000256 0.000001499 0.000000566 30 6 -0.000000374 0.000000223 0.000000272 31 6 -0.000000441 -0.000000292 0.000000024 32 1 -0.000003193 0.000003307 0.000002476 33 1 -0.000002868 0.000001037 0.000001294 34 1 0.000000559 0.000000670 0.000000096 35 1 0.000000219 -0.000001953 -0.000000940 36 1 -0.000000105 -0.000003855 -0.000001686 37 1 -0.000000490 -0.000002732 -0.000001071 38 1 -0.000000183 -0.000001664 -0.000000666 39 1 0.000001968 0.000001667 0.000000145 40 1 0.000001664 0.000000585 -0.000000262 41 1 0.000001083 0.000002408 0.000000739 42 1 0.000000358 0.000001883 0.000000723 43 1 -0.000000758 -0.000000389 0.000000057 44 1 -0.000002105 -0.000001002 0.000000196 45 1 -0.000001691 -0.000000672 0.000000193 46 1 0.000002630 -0.000000174 -0.000000907 47 1 0.000002673 -0.000001789 -0.000001640 48 1 0.000002328 -0.000000612 -0.000000996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003855 RMS 0.000001444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000045 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= 3.55D-11 DEPred=-1.09D-11 R=-3.26D+00 Trust test=-3.26D+00 RLast= 4.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04585 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-3.65425818D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21330451D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000995 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 -0.00000 0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 -0.00000 0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 -0.00000 0.00000 0.00000 0.00000 2.65472 R6 1.84069 -0.00000 0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 -0.00000 0.00000 0.00000 0.00000 2.54744 R8 2.54279 0.00000 0.00000 0.00000 0.00000 2.54279 R9 2.73856 0.00000 0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 -0.00000 0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 -0.00000 0.00000 -0.00000 -0.00000 2.45928 R14 2.61010 0.00000 0.00000 0.00000 0.00000 2.61010 R15 2.18792 -0.00000 0.00000 -0.00000 -0.00000 2.18792 R16 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 R17 2.04379 0.00000 0.00000 0.00000 0.00000 2.04379 R18 2.92940 0.00000 0.00000 0.00000 0.00000 2.92940 R19 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.94809 -0.00000 0.00000 -0.00000 -0.00000 2.94808 R22 2.87996 0.00000 0.00000 0.00000 0.00000 2.87996 R23 2.89993 -0.00000 0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 -0.00000 0.00000 -0.00000 -0.00000 2.84705 R25 2.06562 -0.00000 0.00000 -0.00000 -0.00000 2.06562 R26 2.06343 0.00000 0.00000 0.00000 0.00000 2.06343 R27 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R28 2.06416 -0.00000 0.00000 -0.00000 -0.00000 2.06416 R29 2.58320 0.00000 0.00000 0.00000 0.00000 2.58320 R30 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R31 2.78605 0.00000 0.00000 0.00000 0.00000 2.78605 R32 2.71805 0.00000 0.00000 0.00000 0.00000 2.71805 R33 2.64731 0.00000 0.00000 0.00000 0.00000 2.64731 R34 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R35 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R37 2.64540 0.00000 0.00000 0.00000 0.00000 2.64540 R38 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R39 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R40 2.62105 -0.00000 0.00000 -0.00000 -0.00000 2.62105 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63477 -0.00000 0.00000 -0.00000 -0.00000 2.63477 R44 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R45 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R46 2.04525 -0.00000 0.00000 -0.00000 -0.00000 2.04525 R47 2.61831 0.00000 0.00000 0.00000 0.00000 2.61831 R48 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61669 -0.00000 0.00000 -0.00000 -0.00000 2.61669 R51 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 A1 1.56220 0.00000 0.00000 0.00000 0.00000 1.56221 A2 1.87019 -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=-4.999892D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963064 7.943623 6.660929 2 9 0 -2.017623 10.800388 2.891137 3 9 0 2.343917 9.541021 -0.062682 4 8 0 1.107463 8.410665 4.434440 5 7 0 1.136159 11.165368 5.059633 6 7 0 2.178861 10.894571 5.869986 7 7 0 2.712430 12.542367 4.419277 8 7 0 -0.481842 7.355705 6.489845 9 7 0 3.710806 4.230052 12.044753 10 6 0 3.096943 11.744498 5.450733 11 6 0 1.473356 12.143684 4.199516 12 6 0 -0.086391 10.390974 5.135928 13 6 0 -0.045357 9.171867 4.179308 14 6 0 -1.329329 8.305120 4.363565 15 6 0 -1.300551 7.076327 3.444781 16 6 0 -1.461621 7.858343 5.796295 17 6 0 -2.194853 7.254246 8.033329 18 6 0 -0.875563 7.013299 7.768699 19 6 0 2.937368 4.703003 11.324606 20 6 0 0.107870 6.426486 8.697199 21 6 0 -0.142407 6.376771 10.074658 22 6 0 0.779878 5.809654 10.939791 23 6 0 1.975707 5.289858 10.430403 24 6 0 2.242091 5.342155 9.058072 25 6 0 1.310301 5.908349 8.200773 26 6 0 0.057525 9.665801 2.741239 27 6 0 1.171726 9.358324 1.961512 28 6 0 1.260262 9.850196 0.668260 29 6 0 0.278752 10.647977 0.102635 30 6 0 -0.837668 10.960981 0.871640 31 6 0 -0.925919 10.468058 2.162616 32 1 0 4.074893 11.795141 5.907732 33 1 0 0.791966 12.527173 3.452293 34 1 0 0.984169 7.984362 5.301527 35 1 0 -2.195671 8.924086 4.116274 36 1 0 -2.751508 7.048834 8.935527 37 1 0 -1.056105 6.799186 10.478819 38 1 0 0.585223 5.774238 12.005614 39 1 0 3.171166 4.938491 8.671770 40 1 0 1.505887 5.946639 7.135448 41 1 0 1.964082 8.743458 2.368305 42 1 0 0.391088 11.011748 -0.911545 43 1 0 -1.638643 11.581015 0.486656 44 1 0 -0.933307 11.037686 4.900448 45 1 0 -0.173304 10.049979 6.169143 46 1 0 -0.411229 6.478191 3.653651 47 1 0 -2.187165 6.460181 3.608851 48 1 0 -1.280129 7.382870 2.396571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823516 0.000000 3 F 8.713362 5.416095 0.000000 4 O 4.663108 4.225958 4.799023 0.000000 5 N 5.454120 3.844727 5.507748 2.824903 0.000000 6 N 5.981060 5.147125 6.087355 3.062429 1.348047 7 N 7.640988 5.267173 5.406648 4.432506 2.188793 8 N 2.555656 5.212981 7.462984 2.804197 4.379151 9 N 9.344340 12.640130 13.291529 9.064865 10.174444 10 C 7.254992 5.796694 5.984990 4.013144 2.081592 11 C 6.586418 3.962731 5.069325 3.758257 1.345588 12 C 4.073133 2.989376 5.801237 2.416401 1.449184 13 C 4.022442 2.863791 4.882559 1.404818 2.478910 14 C 2.842121 2.977945 5.883184 2.440106 3.839812 15 C 3.722870 3.832668 5.626647 2.925477 5.026486 16 C 1.734703 4.171896 7.186177 2.959713 4.269373 17 C 1.717227 6.248894 9.559035 5.019422 5.935940 18 C 2.539747 6.279885 8.836570 4.123386 5.350303 19 C 8.189419 11.526207 12.386643 8.035527 9.179128 20 C 3.984812 7.573579 9.562204 4.807002 6.061870 21 C 4.697305 8.642211 10.906876 6.124620 7.050948 22 C 6.072239 9.874931 11.722787 7.013713 7.961587 23 C 6.755950 10.156435 11.327524 6.815047 8.004476 24 C 6.293454 9.271924 10.041364 5.664019 7.149854 25 C 4.977460 7.949803 9.085668 4.526367 6.126446 26 C 5.239640 2.369810 3.620101 2.354711 2.964304 27 C 6.417351 3.621561 2.346225 2.649067 3.586785 28 C 7.575195 4.072907 1.343195 4.034811 4.585764 29 C 7.799623 3.615565 2.348954 4.945387 5.057140 30 C 6.865685 2.344451 3.607177 4.793869 4.634333 31 C 5.545949 1.353885 4.062410 3.678136 3.623687 32 H 8.058185 6.870818 6.612351 4.736128 3.122827 33 H 6.738288 3.345216 4.866283 4.243794 2.134601 34 H 4.174959 4.769774 5.748638 0.974052 3.193809 35 H 2.832926 2.247926 6.200979 3.357905 4.124847 36 H 2.453405 7.151741 10.636828 6.083258 6.861659 37 H 4.418428 8.631747 11.410567 6.619095 7.296379 38 H 6.772165 10.728965 12.764224 8.034063 8.809907 39 H 7.120609 9.731449 9.907486 5.854045 7.480828 40 H 4.917788 7.347665 8.089187 3.677718 5.628573 41 H 6.583549 4.512016 2.586519 2.261295 3.714074 42 H 8.832106 4.506323 2.587884 5.988186 6.019442 43 H 7.287411 2.556273 4.508229 5.759966 5.365110 44 H 4.097858 2.295514 6.132932 3.359039 2.079503 45 H 3.530064 3.835356 6.740258 2.708673 2.046900 46 H 4.207502 4.673684 5.548233 2.578858 5.132331 47 H 3.481064 4.402415 6.595637 3.916702 5.940373 48 H 4.618600 3.530995 4.882545 3.303009 5.218969 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470698 6.433669 0.000000 9 N 9.213599 11.324276 7.629220 0.000000 10 C 1.319479 1.359539 5.757513 10.016228 0.000000 11 C 2.201929 1.320056 5.656249 11.365716 2.088283 12 C 2.433889 3.602149 3.346989 10.005375 3.473434 13 C 3.282262 4.361565 2.971118 10.019756 4.255467 14 C 4.613237 5.856038 2.478042 10.050362 5.709916 15 C 5.706743 6.850640 3.165558 10.352511 6.719645 16 C 4.741014 6.423314 1.301393 8.886040 6.000176 17 C 6.087806 8.068892 2.308038 7.753326 7.405083 18 C 5.291397 7.393438 1.381205 6.860457 6.598334 19 C 8.286357 10.449392 6.488662 1.157800 9.171177 20 C 5.678549 7.904957 2.466499 5.386240 6.910524 21 C 6.593790 8.840136 3.731543 4.830830 7.790158 22 C 7.315494 9.569811 4.876907 3.508051 8.409573 23 C 7.228519 9.448560 5.082840 2.596128 8.229013 24 C 6.402907 8.578036 4.250880 3.509153 7.398220 25 C 5.572197 7.763755 2.869476 4.832730 6.694434 26 C 3.974795 4.258986 4.436159 11.377574 4.571695 27 C 4.318627 4.307263 5.220208 11.593871 4.644885 28 C 5.384468 4.840115 6.568734 12.923458 5.462035 29 C 6.077298 5.305177 7.225926 13.985096 6.143835 30 C 5.838434 5.262101 6.684972 13.814212 6.087951 31 C 4.854498 4.757400 5.348725 12.572531 5.350180 32 H 2.099379 2.151779 6.388371 9.748135 1.080648 33 H 3.230186 2.150226 6.131345 12.296024 3.149486 34 H 3.196835 4.953854 1.989095 8.185382 4.315635 35 H 5.108311 6.105181 3.321275 10.944460 6.143880 36 H 6.963891 8.968280 3.350659 7.705473 8.270274 37 H 6.962652 9.159915 4.068342 5.637024 8.184471 38 H 8.148829 10.386775 5.836383 3.486446 9.215161 39 H 6.656542 8.724281 4.893689 3.488568 7.530095 40 H 5.151341 7.234429 2.520582 5.648859 6.243788 41 H 4.115238 4.381578 4.989538 10.819219 4.448705 42 H 7.014201 6.012411 8.301158 14.995918 6.952492 43 H 6.635117 5.943193 7.431670 14.705198 6.862548 44 H 3.262832 3.973285 4.035715 10.906546 4.128597 45 H 2.517044 4.195413 2.730780 9.136774 3.752602 46 H 5.578988 6.864231 2.969682 9.615398 6.578052 47 H 6.621082 7.852122 3.465576 10.532045 7.696644 48 H 6.030030 6.830248 4.170479 11.310928 6.892784 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337453 1.550170 0.000000 14 C 4.755684 2.547985 1.560059 0.000000 15 C 5.826002 3.914211 2.550751 1.534577 0.000000 16 C 5.433962 2.956613 2.519086 1.506594 2.483368 17 C 7.215295 4.762311 4.811556 3.914158 4.678269 18 C 6.676627 4.354649 4.269940 3.670101 4.345211 19 C 10.405478 8.932853 8.939948 8.923903 9.256580 20 C 7.401355 5.332687 5.288849 4.937123 5.476663 21 C 8.389593 6.364591 6.525115 6.143606 6.766532 22 C 9.275352 7.444712 7.595368 7.343218 7.880852 23 C 9.276381 7.635778 7.630916 7.538010 7.919865 24 C 8.393886 6.804088 6.610707 6.600955 6.860518 25 C 7.410537 5.606956 5.353554 5.237970 5.549792 26 C 3.204848 2.506217 1.524008 2.531158 3.007444 27 C 3.585788 3.567372 2.536667 3.624138 3.676921 28 C 4.216072 4.697443 3.806866 4.769541 4.686275 29 C 4.522018 5.053060 4.347782 5.121564 5.140118 30 C 4.220708 4.367319 3.843092 4.414620 4.682505 31 C 3.565558 3.090522 2.553928 3.112108 3.645289 32 H 3.131690 4.459109 5.181262 6.615914 7.564968 33 H 1.081526 2.858230 3.533799 4.812072 5.838699 34 H 4.330554 2.639186 1.931183 2.516929 3.080905 35 H 4.882059 2.764149 2.165460 1.093078 2.160176 36 H 8.138598 5.719240 5.869594 4.950120 5.679290 37 H 8.625050 6.510589 6.806986 6.303873 7.043739 38 H 10.114039 8.304090 8.555266 8.274768 8.862248 39 H 8.648608 7.269349 6.960583 7.081616 7.203334 40 H 6.857414 5.126943 4.641898 4.613482 4.772139 41 H 3.893030 3.818178 2.738816 3.875533 3.820465 42 H 5.345607 6.097972 5.430693 6.173528 6.109563 43 H 4.877137 5.043948 4.688095 5.085035 5.399724 44 H 2.739811 1.091309 2.188556 2.812826 4.236296 45 H 3.312782 1.091497 2.178736 2.764243 4.187534 46 H 5.995618 4.196729 2.768766 2.164384 1.091919 47 H 6.786052 4.711300 3.502285 2.170087 1.092080 48 H 5.787715 4.240021 2.811286 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737538 6.609163 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715906 3.024818 2.502026 3.721409 1.400894 22 C 5.973022 4.402657 3.774264 2.455102 2.421011 23 C 6.315639 5.195994 4.264347 1.438328 2.790114 24 C 5.539663 4.938893 3.764966 2.455422 2.420930 25 C 4.155424 3.758402 2.487088 3.722705 1.400266 26 C 3.861098 6.236587 5.760363 10.324584 6.780055 27 C 4.887742 7.254513 6.588927 10.604576 7.422731 28 C 6.137823 8.539380 7.938890 11.952572 8.804184 29 C 6.574855 8.973964 8.562235 12.974728 9.576884 30 C 5.853880 8.177507 7.947015 12.754516 9.093682 31 C 4.505687 6.812051 6.585291 11.493602 7.752663 32 H 6.794393 8.027926 7.129953 8.996382 7.234697 33 H 5.689549 7.596757 7.198251 11.304587 8.074367 34 H 2.498512 4.254643 3.238596 7.131604 3.837377 35 H 2.120639 4.258131 4.328279 9.804370 5.703436 36 H 3.489110 1.079825 2.209507 6.601056 2.936011 37 H 4.817913 2.735735 2.724553 4.588809 2.160536 38 H 6.862121 5.069349 4.649797 2.672808 3.405717 39 H 6.185193 5.879157 4.636419 2.673509 3.405666 40 H 3.775453 4.026351 2.685159 4.598349 2.150295 41 H 4.926457 7.183800 6.342025 9.873595 6.990620 42 H 7.640132 10.040750 9.640469 14.000256 10.650483 43 H 6.487056 8.716798 8.629859 13.627475 9.850507 44 H 3.345128 5.071574 4.942256 9.817339 6.063211 45 H 2.569444 3.921475 3.503309 8.052653 4.427169 46 H 2.756640 4.792197 4.175592 8.556163 5.070454 47 H 2.695587 4.495176 4.396656 9.427693 5.582079 48 H 3.437607 5.711944 5.400002 10.231265 6.522202 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428474 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039697 9.088890 9.052709 7.960441 6.744955 27 C 8.742982 9.662096 9.429789 8.224139 7.130913 28 C 10.124845 11.048126 10.798517 9.574726 8.501730 29 C 10.856418 11.878739 11.758056 10.592747 9.439704 30 C 10.305043 11.424547 11.465019 10.395854 9.157459 31 C 8.941640 10.082126 10.177892 9.157427 7.889928 32 H 8.031663 8.485564 8.196330 7.411129 6.896037 33 H 9.086045 10.059216 10.122943 9.227790 8.162449 34 H 5.161037 6.046578 5.877829 4.761854 3.580757 35 H 6.797577 8.069322 8.395012 7.546213 6.170061 36 H 2.925184 4.245389 5.260724 5.278617 4.282390 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875633 39 H 3.875114 3.408974 2.155312 1.084138 2.150646 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332249 9.136734 8.770684 7.509935 6.517895 42 H 11.935840 12.948633 12.801985 11.617390 10.484464 43 H 11.011478 12.183016 12.309358 11.289493 10.019133 44 H 7.008716 8.169516 8.490012 7.733568 6.498925 45 H 5.361572 6.453525 6.740574 6.028569 4.845793 46 H 6.427432 7.413063 7.282442 6.126863 4.895376 47 H 6.781936 7.935314 8.076678 7.110717 5.798495 48 H 7.826856 8.927779 8.917602 7.806802 6.524823 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540759 5.471665 6.257558 7.030351 7.084582 33 H 3.038494 3.522535 3.890546 3.874916 3.430515 34 H 3.200153 3.616441 5.002472 5.883955 5.639437 35 H 2.741853 4.021309 4.968898 5.020345 4.064574 36 H 7.287551 8.328409 9.606749 10.007811 9.164822 37 H 8.326332 9.168257 10.531917 11.147207 10.472160 38 H 10.062374 10.680526 12.066677 12.865774 12.364962 39 H 8.198379 8.280112 9.582932 10.695530 10.638758 40 H 5.936244 6.206518 7.557950 8.548034 8.358897 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874755 3.381178 2.166665 1.083613 44 H 2.743356 3.986072 4.912565 4.963866 4.030673 45 H 3.457080 4.471203 5.688123 6.112649 5.416165 46 H 3.348595 3.696518 4.803838 5.520226 5.293094 47 H 4.008414 4.732347 5.658977 5.992656 5.437892 48 H 2.668313 3.178567 3.940602 4.284060 3.914597 31 32 33 34 35 31 C 0.000000 32 H 6.387109 0.000000 33 H 2.975625 4.164453 0.000000 34 H 4.435081 4.943895 4.908537 0.000000 35 H 2.795156 7.125465 4.727481 3.521262 0.000000 36 H 7.803601 8.848431 8.522573 5.294946 5.201031 37 H 9.090478 8.495972 9.251879 5.689614 6.804101 38 H 11.009091 9.252741 10.899732 7.070261 8.938490 39 H 9.472661 7.447837 9.512709 5.041709 8.089528 40 H 7.147444 6.504771 7.574875 2.790658 5.628689 41 H 3.371744 5.127947 4.106749 3.184375 4.515702 42 H 3.388299 7.790164 4.636841 6.936791 6.027323 43 H 2.134360 7.878986 3.949440 6.557289 4.532513 44 H 2.796471 5.164342 2.700424 3.627722 2.583756 45 H 4.097984 4.600120 3.801251 2.521760 3.093845 46 H 4.290353 7.312737 6.170770 2.632713 3.062786 47 H 4.443581 8.541664 6.760778 3.904566 2.515627 48 H 3.114255 7.776417 5.645527 3.731971 2.484139 36 37 38 39 40 36 H 0.000000 37 H 2.306180 0.000000 38 H 4.709969 2.464869 0.000000 39 H 6.292948 4.959580 4.301173 0.000000 40 H 4.751898 4.297531 4.959421 2.479880 0.000000 41 H 8.260565 8.870296 10.178174 7.461132 5.545970 42 H 11.070024 12.230308 13.939949 11.681319 9.573515 43 H 9.652075 11.092725 13.090096 11.586781 9.265025 44 H 5.958075 7.007010 8.971800 8.262552 6.071545 45 H 4.827721 5.469945 7.274731 6.601207 4.537711 46 H 5.805235 6.863076 8.440601 6.354978 4.010086 47 H 5.388736 6.970702 8.869176 7.527311 5.132177 48 H 6.710774 8.106393 9.919725 8.072617 5.681690 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479966 5.961036 4.502695 0.000000 45 H 4.552118 7.167962 6.064812 1.778415 0.000000 46 H 3.525003 6.483662 6.129863 4.755635 4.375154 47 H 4.897464 6.913619 6.022617 4.918733 4.847410 48 H 3.518082 5.187037 4.626092 4.443801 4.750877 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361363 0.0722606 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9198911160 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000011 0.000003 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2382. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 2922 2748. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2382. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1611 1394. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000010 -0.000003192 -0.000001447 2 9 -0.000001058 -0.000001448 -0.000000330 3 9 0.000001347 0.000003433 0.000001116 4 8 0.000000559 0.000001043 0.000000150 5 7 -0.000002277 0.000000971 0.000001092 6 7 -0.000002337 0.000001480 0.000001402 7 7 -0.000003398 0.000002626 0.000002267 8 7 0.000000707 -0.000001136 -0.000000452 9 7 0.000001226 0.000001268 0.000000222 10 6 -0.000002919 0.000002461 0.000002023 11 6 -0.000002768 0.000001270 0.000001341 12 6 -0.000001612 -0.000000256 0.000000433 13 6 0.000000054 0.000000053 0.000000015 14 6 0.000000656 -0.000001181 -0.000000820 15 6 0.000002172 -0.000000952 -0.000001118 16 6 0.000000325 -0.000001896 -0.000001009 17 6 0.000000192 -0.000003259 -0.000001520 18 6 0.000000404 -0.000001673 -0.000000872 19 6 0.000001125 0.000000636 -0.000000088 20 6 0.000000553 -0.000001137 -0.000000691 21 6 0.000000079 -0.000001750 -0.000000868 22 6 0.000000184 -0.000001165 -0.000000591 23 6 0.000000881 0.000000115 -0.000000220 24 6 0.000001461 0.000000702 -0.000000152 25 6 0.000001184 0.000000107 -0.000000350 26 6 0.000000142 0.000000529 0.000000260 27 6 0.000000657 0.000001757 0.000000573 28 6 0.000000754 0.000002220 0.000000808 29 6 0.000000271 0.000001484 0.000000595 30 6 -0.000000325 0.000000254 0.000000187 31 6 -0.000000397 -0.000000140 0.000000077 32 1 -0.000003199 0.000003319 0.000002498 33 1 -0.000002851 0.000000975 0.000001363 34 1 0.000000570 0.000000616 0.000000133 35 1 0.000000149 -0.000001924 -0.000000928 36 1 -0.000000054 -0.000003818 -0.000001739 37 1 -0.000000476 -0.000002714 -0.000001070 38 1 -0.000000168 -0.000001639 -0.000000678 39 1 0.000001988 0.000001691 0.000000146 40 1 0.000001691 0.000000606 -0.000000246 41 1 0.000001071 0.000002367 0.000000738 42 1 0.000000348 0.000001886 0.000000744 43 1 -0.000000749 -0.000000373 0.000000062 44 1 -0.000002046 -0.000001013 0.000000198 45 1 -0.000001713 -0.000000660 0.000000258 46 1 0.000002628 -0.000000159 -0.000000886 47 1 0.000002646 -0.000001788 -0.000001632 48 1 0.000002311 -0.000000597 -0.000000993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003818 RMS 0.000001444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000047 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= -8.14D-11 DEPred=-5.00D-12 R= 1.63D+01 Trust test= 1.63D+01 RLast= 2.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04585 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-4.60087145D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21330456D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001260 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 0.00000 0.00000 3.27811 R2 3.24509 0.00000 0.00000 0.00000 0.00000 3.24509 R3 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R4 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 0.00000 0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 0.00000 0.00000 0.00000 0.00000 1.84069 R7 2.54744 -0.00000 0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 -0.00000 0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 -0.00000 0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 -0.00000 0.00000 0.00000 0.00000 2.49345 R11 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R12 2.49454 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 0.00000 0.00000 0.00000 0.00000 2.45928 R14 2.61010 -0.00000 0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 R17 2.04379 -0.00000 0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 -0.00000 0.00000 0.00000 0.00000 2.92940 R19 2.06227 -0.00000 0.00000 -0.00000 -0.00000 2.06227 R20 2.06263 0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.94808 0.00000 0.00000 0.00000 0.00000 2.94809 R22 2.87996 -0.00000 0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 0.00000 0.00000 0.00000 0.00000 2.89993 R24 2.84705 0.00000 0.00000 0.00000 0.00000 2.84705 R25 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 R26 2.06343 -0.00000 0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R28 2.06416 -0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58320 -0.00000 0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 -0.00000 0.00000 -0.00000 -0.00000 2.78605 R32 2.71805 0.00000 0.00000 0.00000 0.00000 2.71805 R33 2.64731 -0.00000 0.00000 -0.00000 -0.00000 2.64731 R34 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R35 2.61895 -0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04983 -0.00000 0.00000 0.00000 0.00000 2.04983 R37 2.64540 0.00000 0.00000 -0.00000 -0.00000 2.64540 R38 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R39 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R40 2.62105 0.00000 0.00000 0.00000 0.00000 2.62105 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63477 -0.00000 0.00000 -0.00000 -0.00000 2.63477 R44 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R45 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R46 2.04525 0.00000 0.00000 0.00000 0.00000 2.04525 R47 2.61831 -0.00000 0.00000 0.00000 0.00000 2.61831 R48 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61669 0.00000 0.00000 0.00000 0.00000 2.61669 R51 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 A1 1.56221 -0.00000 0.00000 -0.00000 -0.00000 1.56220 A2 1.87019 0.00000 0.00000 -0.00000 -0.00000 1.87019 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11010 0.00000 0.00000 0.00000 0.00000 2.11010 A5 2.25696 -0.00000 0.00000 -0.00000 -0.00000 2.25696 A6 1.79034 -0.00000 0.00000 -0.00000 -0.00000 1.79034 A7 1.78701 0.00000 0.00000 -0.00000 -0.00000 1.78701 A8 1.95474 0.00000 0.00000 -0.00000 -0.00000 1.95474 A9 2.00678 -0.00000 0.00000 0.00000 0.00000 2.00678 A10 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A11 2.15231 0.00000 0.00000 -0.00000 -0.00000 2.15231 A12 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A13 2.14307 -0.00000 0.00000 -0.00000 -0.00000 2.14307 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94488 -0.00000 0.00000 -0.00000 -0.00000 1.94488 A16 1.90357 -0.00000 0.00000 -0.00000 -0.00000 1.90357 A17 1.85871 0.00000 0.00000 0.00000 0.00000 1.85871 A18 1.93203 0.00000 0.00000 -0.00000 -0.00000 1.93203 A19 1.91832 0.00000 0.00000 0.00000 0.00000 1.91832 A20 1.90455 -0.00000 0.00000 0.00000 0.00000 1.90455 A21 1.91323 0.00000 0.00000 0.00000 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0.00000 0.00023 D104 3.13583 0.00000 0.00000 0.00000 0.00000 3.13583 D105 -0.02050 -0.00000 0.00000 -0.00000 -0.00000 -0.02050 D106 3.10838 -0.00000 0.00000 -0.00000 -0.00000 3.10838 D107 -3.13041 -0.00000 0.00000 -0.00000 -0.00000 -3.13041 D108 -0.00154 -0.00000 0.00000 -0.00000 -0.00000 -0.00154 D109 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D110 0.00121 0.00000 0.00000 -0.00000 -0.00000 0.00121 D111 0.00507 -0.00000 0.00000 -0.00000 -0.00000 0.00507 D112 -3.13437 0.00000 0.00000 -0.00000 -0.00000 -3.13437 D113 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D114 -0.00006 -0.00000 0.00000 0.00000 0.00000 -0.00006 D115 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D116 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D119 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D120 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 D121 3.13044 0.00000 0.00000 0.00000 0.00000 3.13044 D122 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D123 -0.01003 0.00000 0.00000 0.00000 0.00000 -0.01003 D124 -3.13907 0.00000 0.00000 -0.00000 -0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-7.277466D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963068 7.943613 6.660923 2 9 0 -2.017617 10.800395 2.891149 3 9 0 2.343913 9.541026 -0.062684 4 8 0 1.107463 8.410652 4.434432 5 7 0 1.136165 11.165357 5.059632 6 7 0 2.178874 10.894557 5.869974 7 7 0 2.712424 12.542369 4.419275 8 7 0 -0.481845 7.355696 6.489842 9 7 0 3.710811 4.230086 12.044766 10 6 0 3.096949 11.744492 5.450720 11 6 0 1.473351 12.143681 4.199519 12 6 0 -0.086383 10.390961 5.135933 13 6 0 -0.045355 9.171859 4.179308 14 6 0 -1.329330 8.305115 4.363562 15 6 0 -1.300557 7.076326 3.444772 16 6 0 -1.461623 7.858333 5.796291 17 6 0 -2.194858 7.254232 8.033322 18 6 0 -0.875567 7.013290 7.768695 19 6 0 2.937372 4.703027 11.324614 20 6 0 0.107866 6.426482 8.697197 21 6 0 -0.142409 6.376777 10.074657 22 6 0 0.779877 5.809668 10.939793 23 6 0 1.975708 5.289870 10.430407 24 6 0 2.242089 5.342158 9.058076 25 6 0 1.310298 5.908343 8.200774 26 6 0 0.057527 9.665801 2.741241 27 6 0 1.171725 9.358323 1.961510 28 6 0 1.260260 9.850202 0.668262 29 6 0 0.278754 10.647992 0.102644 30 6 0 -0.837663 10.960997 0.871652 31 6 0 -0.925914 10.468066 2.162625 32 1 0 4.074903 11.795135 5.907712 33 1 0 0.791952 12.527172 3.452306 34 1 0 0.984171 7.984346 5.301518 35 1 0 -2.195670 8.924085 4.116274 36 1 0 -2.751514 7.048819 8.935519 37 1 0 -1.056107 6.799195 10.478816 38 1 0 0.585225 5.774260 12.005617 39 1 0 3.171166 4.938493 8.671777 40 1 0 1.505883 5.946627 7.135448 41 1 0 1.964078 8.743450 2.368299 42 1 0 0.391090 11.011769 -0.911534 43 1 0 -1.638636 11.581037 0.486673 44 1 0 -0.933302 11.037673 4.900462 45 1 0 -0.173289 10.049961 6.169148 46 1 0 -0.411237 6.478185 3.653641 47 1 0 -2.187174 6.460183 3.608839 48 1 0 -1.280134 7.382873 2.396564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823514 0.000000 3 F 8.713362 5.416095 0.000000 4 O 4.663112 4.225958 4.799021 0.000000 5 N 5.454125 3.844718 5.507743 2.824907 0.000000 6 N 5.981074 5.147116 6.087340 3.062432 1.348047 7 N 7.640992 5.267156 5.406645 4.432518 2.188793 8 N 2.555657 5.212978 7.462987 2.804201 4.379152 9 N 9.344340 12.640117 13.291533 9.064863 10.174423 10 C 7.255004 5.796681 5.984978 4.013152 2.081592 11 C 6.586417 3.962715 5.069326 3.758266 1.345587 12 C 4.073134 2.989375 5.801237 2.416402 1.449184 13 C 4.022443 2.863792 4.882559 1.404818 2.478910 14 C 2.842121 2.977946 5.883183 2.440107 3.839813 15 C 3.722869 3.832671 5.626647 2.925477 5.026486 16 C 1.734704 4.171895 7.186177 2.959716 4.269376 17 C 1.717227 6.248890 9.559037 5.019426 5.935945 18 C 2.539747 6.279881 8.836572 4.123390 5.350304 19 C 8.189420 11.526195 12.386646 8.035525 9.179110 20 C 3.984812 7.573572 9.562207 4.807004 6.061866 21 C 4.697304 8.642199 10.906877 6.124620 7.050938 22 C 6.072239 9.874919 11.722788 7.013712 7.961573 23 C 6.755950 10.156424 11.327527 6.815046 8.004462 24 C 6.293455 9.271918 10.041371 5.664020 7.149845 25 C 4.977461 7.949800 9.085675 4.526370 6.126442 26 C 5.239640 2.369810 3.620100 2.354710 2.964298 27 C 6.417351 3.621561 2.346225 2.649066 3.586781 28 C 7.575195 4.072908 1.343195 4.034810 4.585757 29 C 7.799622 3.615565 2.348954 4.945386 5.057129 30 C 6.865684 2.344451 3.607177 4.793869 4.634321 31 C 5.545949 1.353885 4.062410 3.678136 3.623676 32 H 8.058200 6.870806 6.612335 4.736136 3.122827 33 H 6.738280 3.345196 4.866293 4.243803 2.134601 34 H 4.174965 4.769774 5.748636 0.974052 3.193813 35 H 2.832926 2.247926 6.200977 3.357905 4.124845 36 H 2.453405 7.151738 10.636830 6.083263 6.861664 37 H 4.418427 8.631732 11.410565 6.619094 7.296368 38 H 6.772165 10.728949 12.764223 8.034061 8.809890 39 H 7.120610 9.731445 9.907495 5.854045 7.480819 40 H 4.917789 7.347667 8.089197 3.677723 5.628574 41 H 6.583550 4.512016 2.586519 2.261294 3.714075 42 H 8.832105 4.506323 2.587884 5.988185 6.019431 43 H 7.287410 2.556273 4.508229 5.759965 5.365097 44 H 4.097851 2.295514 6.132937 3.359040 2.079502 45 H 3.530073 3.835359 6.740256 2.708672 2.046900 46 H 4.207501 4.673687 5.548236 2.578859 5.132333 47 H 3.481062 4.402417 6.595637 3.916703 5.940374 48 H 4.618599 3.530999 4.882544 3.303007 5.218967 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470705 6.433675 0.000000 9 N 9.213581 11.324263 7.629219 0.000000 10 C 1.319479 1.359539 5.757523 10.016215 0.000000 11 C 2.201929 1.320056 5.656250 11.365699 2.088283 12 C 2.433889 3.602149 3.346982 10.005350 3.473434 13 C 3.282261 4.361567 2.971117 10.019747 4.255468 14 C 4.613240 5.856040 2.478043 10.050363 5.709919 15 C 5.706745 6.850643 3.165562 10.352526 6.719648 16 C 4.741024 6.423320 1.301393 8.886040 6.000186 17 C 6.087822 8.068900 2.308038 7.753327 7.405099 18 C 5.291408 7.393444 1.381205 6.860457 6.598346 19 C 8.286342 10.449383 6.488661 1.157800 9.171168 20 C 5.678553 7.904962 2.466499 5.386240 6.910532 21 C 6.593789 8.840133 3.731542 4.830829 7.790160 22 C 7.315488 9.569805 4.876906 3.508050 8.409571 23 C 7.228510 9.448556 5.082840 2.596128 8.229010 24 C 6.402901 8.578038 4.250881 3.509154 7.398222 25 C 5.572198 7.763762 2.869477 4.832730 6.694442 26 C 3.974786 4.258981 4.436159 11.377568 4.571687 27 C 4.318617 4.307263 5.220210 11.593870 4.644877 28 C 5.384453 4.840107 6.568735 12.923458 5.462021 29 C 6.077281 5.305160 7.225927 13.985093 6.143815 30 C 5.838418 5.262080 6.684972 13.814205 6.087931 31 C 4.854486 4.757384 5.348724 12.572523 5.350165 32 H 2.099379 2.151779 6.388384 9.748126 1.080648 33 H 3.230186 2.150226 6.131342 12.296006 3.149486 34 H 3.196840 4.953866 1.989099 8.185379 4.315645 35 H 5.108313 6.105176 3.321275 10.944457 6.143880 36 H 6.963907 8.968288 3.350659 7.705473 8.270290 37 H 6.962652 9.159908 4.068340 5.637023 8.184472 38 H 8.148821 10.386764 5.836382 3.486445 9.215156 39 H 6.656533 8.724284 4.893689 3.488569 7.530095 40 H 5.151345 7.234442 2.520584 5.648860 6.243800 41 H 4.115231 4.381588 4.989540 10.819221 4.448705 42 H 7.014183 6.012391 8.301160 14.995916 6.952470 43 H 6.635101 5.943168 7.431669 14.705189 6.862525 44 H 3.262832 3.973282 4.035703 10.906516 4.128595 45 H 2.517045 4.195413 2.730772 9.136742 3.752603 46 H 5.578992 6.864240 2.969688 9.615415 6.578059 47 H 6.621086 7.852124 3.465583 10.532066 7.696649 48 H 6.030028 6.830247 4.170483 11.310942 6.892782 11 12 13 14 15 11 C 0.000000 12 C 2.526196 0.000000 13 C 3.337454 1.550170 0.000000 14 C 4.755682 2.547985 1.560059 0.000000 15 C 5.826002 3.914212 2.550752 1.534577 0.000000 16 C 5.433963 2.956613 2.519087 1.506595 2.483368 17 C 7.215297 4.762310 4.811557 3.914158 4.678270 18 C 6.676627 4.354642 4.269938 3.670102 4.345216 19 C 10.405463 8.932830 8.939940 8.923903 9.256592 20 C 7.401352 5.332675 5.288846 4.937124 5.476670 21 C 8.389583 6.364574 6.525109 6.143605 6.766539 22 C 9.275339 7.444692 7.595360 7.343217 7.880861 23 C 9.276371 7.635758 7.630909 7.538010 7.919876 24 C 8.393882 6.804073 6.610703 6.600956 6.860530 25 C 7.410538 5.606945 5.353552 5.237973 5.549802 26 C 3.204843 2.506216 1.524008 2.531158 3.007446 27 C 3.585789 3.567371 2.536667 3.624137 3.676922 28 C 4.216068 4.697442 3.806866 4.769541 4.686277 29 C 4.522006 5.053058 4.347782 5.121565 5.140121 30 C 4.220690 4.367317 3.843092 4.414621 4.682509 31 C 3.565543 3.090521 2.553928 3.112109 3.645293 32 H 3.131690 4.459109 5.181263 6.615919 7.564973 33 H 1.081526 2.858229 3.533800 4.812067 5.838697 34 H 4.330562 2.639185 1.931183 2.516931 3.080907 35 H 4.882053 2.764150 2.165461 1.093078 2.160175 36 H 8.138600 5.719239 5.869595 4.950120 5.679290 37 H 8.625037 6.510572 6.806978 6.303870 7.043744 38 H 10.114022 8.304067 8.555257 8.274766 8.862257 39 H 8.648606 7.269334 6.960579 7.081619 7.203347 40 H 6.857420 5.126936 4.641899 4.613487 4.772150 41 H 3.893039 3.818178 2.738815 3.875532 3.820463 42 H 5.345594 6.097971 5.430693 6.173529 6.109566 43 H 4.877116 5.043946 4.688095 5.085037 5.399729 44 H 2.739808 1.091309 2.188556 2.812823 4.236294 45 H 3.312781 1.091497 2.178737 2.764247 4.187537 46 H 5.995623 4.196729 2.768768 2.164384 1.091919 47 H 6.786051 4.711301 3.502286 2.170087 1.092080 48 H 5.787713 4.240022 2.811285 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737537 6.609163 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715905 3.024818 2.502025 3.721408 1.400894 22 C 5.973021 4.402657 3.774263 2.455102 2.421011 23 C 6.315638 5.195994 4.264347 1.438328 2.790114 24 C 5.539664 4.938892 3.764966 2.455422 2.420930 25 C 4.155425 3.758401 2.487088 3.722705 1.400266 26 C 3.861099 6.236587 5.760362 10.324579 6.780054 27 C 4.887743 7.254514 6.588928 10.604574 7.422733 28 C 6.137823 8.539380 7.938891 11.952572 8.804185 29 C 6.574855 8.973963 8.562235 12.974725 9.576884 30 C 5.853880 8.177506 7.947014 12.754509 9.093680 31 C 4.505687 6.812050 6.585289 11.493594 7.752660 32 H 6.794406 8.027946 7.129969 8.996377 7.234711 33 H 5.689545 7.596752 7.198246 11.304571 8.074360 34 H 2.498517 4.254649 3.238601 7.131601 3.837380 35 H 2.120639 4.258131 4.328279 9.804368 5.703434 36 H 3.489110 1.079825 2.209506 6.601056 2.936011 37 H 4.817911 2.735737 2.724552 4.588809 2.160536 38 H 6.862119 5.069350 4.649797 2.672808 3.405717 39 H 6.185194 5.879157 4.636419 2.673509 3.405666 40 H 3.775455 4.026350 2.685159 4.598349 2.150295 41 H 4.926458 7.183801 6.342028 9.873596 6.990623 42 H 7.640132 10.040750 9.640469 14.000254 10.650483 43 H 6.487056 8.716796 8.629857 13.627466 9.850503 44 H 3.345121 5.071564 4.942242 9.817310 6.063193 45 H 2.569448 3.921478 3.503301 8.052624 4.427153 46 H 2.756641 4.792197 4.175597 8.556179 5.070463 47 H 2.695587 4.495177 4.396662 9.427711 5.582090 48 H 3.437607 5.711945 5.400006 10.231276 6.522209 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428474 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039692 9.088884 9.052705 7.960440 6.744956 27 C 8.742981 9.662094 9.429788 8.224142 7.130917 28 C 10.124843 11.048124 10.798518 9.574730 8.501736 29 C 10.856413 11.878734 11.758054 10.592749 9.439708 30 C 10.305036 11.424539 11.465014 10.395854 9.157461 31 C 8.941632 10.082117 10.177885 9.157425 7.889928 32 H 8.031672 8.485568 8.196333 7.411135 6.896050 33 H 9.086030 10.059199 10.122931 9.227784 8.162447 34 H 5.161038 6.046578 5.877827 4.761853 3.580759 35 H 6.797573 8.069318 8.395010 7.546213 6.170062 36 H 2.925185 4.245390 5.260724 5.278616 4.282389 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332250 9.136735 8.770687 7.509940 6.517901 42 H 11.935836 12.948628 12.801983 11.617393 10.484468 43 H 11.011469 12.183006 12.309351 11.289491 10.019133 44 H 7.008692 8.169488 8.489986 7.733548 6.498910 45 H 5.361552 6.453500 6.740548 6.028547 4.845775 46 H 6.427441 7.413075 7.282456 6.126877 4.895388 47 H 6.781948 7.935329 8.076695 7.110734 5.798509 48 H 7.826862 8.927787 8.917612 7.806813 6.524832 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540750 5.471655 6.257541 7.030328 7.084560 33 H 3.038493 3.522543 3.890550 3.874910 3.430499 34 H 3.200153 3.616440 5.002471 5.883954 5.639436 35 H 2.741852 4.021307 4.968897 5.020344 4.064574 36 H 7.287550 8.328410 9.606750 10.007810 9.164820 37 H 8.326324 9.168253 10.531913 11.147199 10.472150 38 H 10.062366 10.680522 12.066673 12.865767 12.364951 39 H 8.198380 8.280116 9.582938 10.695535 10.638759 40 H 5.936249 6.206526 7.557959 8.548042 8.358903 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166664 1.083613 44 H 2.743357 3.986075 4.912568 4.963869 4.030675 45 H 3.457080 4.471201 5.688121 6.112648 5.416165 46 H 3.348598 3.696521 4.803842 5.520232 5.293100 47 H 4.008415 4.732346 5.658978 5.992658 5.437895 48 H 2.668314 3.178566 3.940602 4.284064 3.914602 31 32 33 34 35 31 C 0.000000 32 H 6.387094 0.000000 33 H 2.975611 4.164453 0.000000 34 H 4.435080 4.943907 4.908544 0.000000 35 H 2.795156 7.125466 4.727470 3.521265 0.000000 36 H 7.803599 8.848453 8.522567 5.294952 5.201031 37 H 9.090467 8.495980 9.251859 5.689616 6.804095 38 H 11.009080 9.252742 10.899710 7.070260 8.938485 39 H 9.472660 7.447841 9.512706 5.041707 8.089529 40 H 7.147448 6.504787 7.574881 2.790660 5.628692 41 H 3.371744 5.127945 4.106763 3.184373 4.515700 42 H 3.388299 7.790139 4.636835 6.936790 6.027322 43 H 2.134360 7.878962 3.949419 6.557289 4.532513 44 H 2.796473 5.164341 2.700420 3.627720 2.583753 45 H 4.097985 4.600121 3.801249 2.521757 3.093852 46 H 4.290358 7.312746 6.170774 2.632714 3.062786 47 H 4.443584 8.541671 6.760773 3.904569 2.515627 48 H 3.114260 7.776416 5.645525 3.731971 2.484139 36 37 38 39 40 36 H 0.000000 37 H 2.306184 0.000000 38 H 4.709971 2.464869 0.000000 39 H 6.292946 4.959580 4.301173 0.000000 40 H 4.751896 4.297531 4.959421 2.479880 0.000000 41 H 8.260567 8.870295 10.178174 7.461138 5.545978 42 H 11.070023 12.230300 13.939942 11.681325 9.573524 43 H 9.652073 11.092713 13.090083 11.586781 9.265030 44 H 5.958065 7.006983 8.971770 8.262533 6.071535 45 H 4.827724 5.469926 7.274705 6.601184 4.537698 46 H 5.805235 6.863084 8.440613 6.354994 4.010098 47 H 5.388738 6.970712 8.869191 7.527329 5.132190 48 H 6.710775 8.106397 9.919733 8.072630 5.681700 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479969 5.961039 4.502697 0.000000 45 H 4.552116 7.167961 6.064813 1.778415 0.000000 46 H 3.525004 6.483667 6.129869 4.755633 4.375155 47 H 4.897462 6.913621 6.022621 4.918730 4.847414 48 H 3.518078 5.187041 4.626098 4.443801 4.750880 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361363 0.0722607 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9202240982 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000017 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 946. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2365 53. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 946. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3228 384. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000086 -0.000003586 -0.000001648 2 9 -0.000001012 -0.000001393 -0.000000306 3 9 0.000001359 0.000003444 0.000001139 4 8 0.000000478 0.000000950 0.000000499 5 7 -0.000002242 0.000000708 0.000001073 6 7 -0.000002389 0.000001752 0.000001561 7 7 -0.000003090 0.000002254 0.000001921 8 7 0.000000534 -0.000000966 -0.000000998 9 7 0.000001219 0.000001115 0.000000082 10 6 -0.000002989 0.000002647 0.000002176 11 6 -0.000002891 0.000001575 0.000001680 12 6 -0.000001521 -0.000000352 0.000000284 13 6 -0.000000201 -0.000000002 0.000000032 14 6 0.000000639 -0.000001259 -0.000000646 15 6 0.000002165 -0.000000893 -0.000001071 16 6 0.000000655 -0.000001569 -0.000000833 17 6 -0.000000003 -0.000002794 -0.000001257 18 6 0.000000484 -0.000001915 -0.000001006 19 6 0.000001000 0.000000832 0.000000043 20 6 0.000000641 -0.000001133 -0.000000717 21 6 0.000000063 -0.000001801 -0.000000722 22 6 0.000000293 -0.000001187 -0.000000607 23 6 0.000000945 0.000000041 -0.000000290 24 6 0.000001405 0.000000739 -0.000000057 25 6 0.000001383 0.000000123 -0.000000343 26 6 0.000000032 0.000000513 0.000000149 27 6 0.000000694 0.000001821 0.000000609 28 6 0.000000770 0.000002234 0.000000722 29 6 0.000000261 0.000001482 0.000000571 30 6 -0.000000373 0.000000222 0.000000223 31 6 -0.000000431 -0.000000317 0.000000016 32 1 -0.000003188 0.000003303 0.000002485 33 1 -0.000002830 0.000001010 0.000001307 34 1 0.000000555 0.000000694 0.000000064 35 1 0.000000236 -0.000001974 -0.000000942 36 1 -0.000000123 -0.000003848 -0.000001637 37 1 -0.000000521 -0.000002730 -0.000001071 38 1 -0.000000199 -0.000001675 -0.000000710 39 1 0.000001940 0.000001682 0.000000144 40 1 0.000001661 0.000000592 -0.000000262 41 1 0.000001084 0.000002426 0.000000734 42 1 0.000000348 0.000001874 0.000000730 43 1 -0.000000764 -0.000000405 0.000000054 44 1 -0.000002112 -0.000000992 0.000000189 45 1 -0.000001687 -0.000000676 0.000000180 46 1 0.000002625 -0.000000173 -0.000000909 47 1 0.000002685 -0.000001780 -0.000001640 48 1 0.000002325 -0.000000616 -0.000000996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003848 RMS 0.000001445 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 0.000000083 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= 6.73D-11 DEPred=-7.28D-12 R=-9.25D+00 Trust test=-9.25D+00 RLast= 3.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04585 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-1.67225309D-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= 2.21330450D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003191 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 -0.00000 0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 0.00000 0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 0.00000 0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 -0.00000 0.00000 0.00000 0.00000 2.65472 R6 1.84069 -0.00000 0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 0.00000 0.00000 0.00000 0.00000 2.54744 R8 2.54279 0.00000 0.00000 0.00000 0.00000 2.54279 R9 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 -0.00000 0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 -0.00000 0.00000 -0.00000 -0.00000 2.45928 R14 2.61010 0.00000 0.00000 0.00000 0.00000 2.61010 R15 2.18792 -0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R17 2.04379 0.00000 0.00000 0.00000 0.00000 2.04379 R18 2.92940 0.00000 0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 R20 2.06263 -0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.94809 -0.00000 0.00000 -0.00000 -0.00000 2.94808 R22 2.87996 0.00000 0.00000 0.00000 0.00000 2.87996 R23 2.89993 -0.00000 0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 -0.00000 0.00000 -0.00000 -0.00000 2.84705 R25 2.06562 -0.00000 0.00000 -0.00000 -0.00000 2.06562 R26 2.06343 -0.00000 0.00000 0.00000 0.00000 2.06343 R27 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R28 2.06416 -0.00000 0.00000 -0.00000 -0.00000 2.06416 R29 2.58320 0.00000 0.00000 0.00000 0.00000 2.58320 R30 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R31 2.78605 0.00000 0.00000 0.00000 0.00000 2.78605 R32 2.71805 -0.00000 0.00000 -0.00000 -0.00000 2.71805 R33 2.64731 0.00000 0.00000 0.00000 0.00000 2.64731 R34 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R35 2.61895 0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04983 0.00000 0.00000 -0.00000 -0.00000 2.04983 R37 2.64540 -0.00000 0.00000 0.00000 0.00000 2.64540 R38 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 R39 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R40 2.62105 -0.00000 0.00000 -0.00000 -0.00000 2.62105 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63477 0.00000 0.00000 0.00000 0.00000 2.63477 R44 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R45 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R46 2.04525 -0.00000 0.00000 -0.00000 -0.00000 2.04525 R47 2.61831 0.00000 0.00000 -0.00000 -0.00000 2.61831 R48 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61669 -0.00000 0.00000 -0.00000 -0.00000 2.61669 R51 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 A1 1.56220 0.00000 0.00000 0.00000 0.00000 1.56221 A2 1.87019 -0.00000 0.00000 0.00000 0.00000 1.87019 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11010 -0.00000 0.00000 -0.00000 -0.00000 2.11009 A5 2.25696 0.00000 0.00000 0.00000 0.00000 2.25696 A6 1.79034 0.00000 0.00000 0.00000 0.00000 1.79034 A7 1.78701 0.00000 0.00000 0.00000 0.00000 1.78701 A8 1.95474 0.00000 0.00000 0.00000 0.00000 1.95474 A9 2.00678 -0.00000 0.00000 -0.00000 -0.00000 2.00678 A10 2.12408 0.00000 0.00000 -0.00000 -0.00000 2.12408 A11 2.15231 0.00000 0.00000 0.00000 0.00000 2.15231 A12 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.14307 0.00000 0.00000 0.00000 0.00000 2.14307 A14 2.21343 -0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94488 0.00000 0.00000 -0.00000 -0.00000 1.94488 A16 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A17 1.85871 -0.00000 0.00000 -0.00000 -0.00000 1.85871 A18 1.93203 -0.00000 0.00000 0.00000 0.00000 1.93203 A19 1.91832 0.00000 0.00000 -0.00000 -0.00000 1.91832 A20 1.90455 0.00000 0.00000 -0.00000 -0.00000 1.90455 A21 1.91323 -0.00000 0.00000 -0.00000 -0.00000 1.91323 A22 1.93146 -0.00000 0.00000 -0.00000 -0.00000 1.93146 A23 1.86668 0.00000 0.00000 0.00000 0.00000 1.86668 A24 1.92012 0.00000 0.00000 0.00000 0.00000 1.92012 A25 1.90626 -0.00000 0.00000 0.00000 0.00000 1.90626 A26 1.92525 -0.00000 0.00000 -0.00000 -0.00000 1.92525 A27 1.93770 0.00000 0.00000 -0.00000 -0.00000 1.93770 A28 1.92767 0.00000 0.00000 -0.00000 -0.00000 1.92767 A29 1.88702 -0.00000 0.00000 0.00000 0.00000 1.88702 A30 1.91087 -0.00000 0.00000 -0.00000 -0.00000 1.91087 A31 1.91011 0.00000 0.00000 0.00000 0.00000 1.91011 A32 1.88964 0.00000 0.00000 0.00000 0.00000 1.88964 A33 1.91705 0.00000 0.00000 0.00000 0.00000 1.91705 A34 1.92474 0.00000 0.00000 -0.00000 -0.00000 1.92474 A35 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A36 1.90015 -0.00000 0.00000 -0.00000 -0.00000 1.90015 A37 1.89871 -0.00000 0.00000 -0.00000 -0.00000 1.89871 A38 1.89408 -0.00000 0.00000 0.00000 0.00000 1.89408 A39 1.98777 0.00000 0.00000 0.00000 0.00000 1.98777 A40 2.13580 0.00000 0.00000 0.00000 0.00000 2.13580 A41 2.15943 -0.00000 0.00000 -0.00000 -0.00000 2.15943 A42 1.92602 -0.00000 0.00000 -0.00000 -0.00000 1.92602 A43 2.11004 0.00000 0.00000 -0.00000 -0.00000 2.11003 A44 2.24687 0.00000 0.00000 0.00000 0.00000 2.24687 A45 1.99397 -0.00000 0.00000 -0.00000 -0.00000 1.99397 A46 2.08477 -0.00000 0.00000 -0.00000 -0.00000 2.08477 A47 2.20435 0.00000 0.00000 0.00000 0.00000 2.20435 A48 2.11087 0.00000 0.00000 0.00000 0.00000 2.11087 A49 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A50 2.08159 -0.00000 0.00000 -0.00000 -0.00000 2.08159 A51 2.10532 -0.00000 0.00000 0.00000 0.00000 2.10532 A52 2.09789 0.00000 0.00000 0.00000 0.00000 2.09790 A53 2.07982 0.00000 0.00000 -0.00000 -0.00000 2.07982 A54 2.08665 0.00000 0.00000 0.00000 0.00000 2.08665 A55 2.10323 -0.00000 0.00000 -0.00000 -0.00000 2.10323 A56 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A57 2.09026 0.00000 0.00000 0.00000 0.00000 2.09026 A58 2.09188 -0.00000 0.00000 -0.00000 -0.00000 2.09188 A59 2.10104 0.00000 0.00000 -0.00000 -0.00000 2.10104 A60 2.08711 0.00000 0.00000 0.00000 0.00000 2.08712 A61 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A62 2.10304 -0.00000 0.00000 -0.00000 -0.00000 2.10304 A63 2.10460 0.00000 0.00000 0.00000 0.00000 2.10460 A64 2.08331 -0.00000 0.00000 -0.00000 -0.00000 2.08331 A65 2.09525 0.00000 0.00000 -0.00000 -0.00000 2.09525 A66 2.10619 0.00000 0.00000 0.00000 0.00000 2.10619 A67 2.12969 -0.00000 0.00000 -0.00000 -0.00000 2.12969 A68 2.04686 -0.00000 0.00000 -0.00000 -0.00000 2.04686 A69 2.08798 0.00000 0.00000 -0.00000 -0.00000 2.08798 A70 2.09456 0.00000 0.00000 0.00000 0.00000 2.09456 A71 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A72 2.06855 -0.00000 0.00000 -0.00000 -0.00000 2.06855 A73 2.07361 0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.14102 0.00000 0.00000 0.00000 0.00000 2.14102 A75 2.06273 -0.00000 0.00000 -0.00000 -0.00000 2.06273 A76 2.09680 0.00000 0.00000 -0.00000 -0.00000 2.09680 A77 2.12366 0.00000 0.00000 0.00000 0.00000 2.12366 A78 2.07872 -0.00000 0.00000 -0.00000 -0.00000 2.07872 A79 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A80 2.08038 -0.00000 0.00000 -0.00000 -0.00000 2.08038 A81 2.07886 -0.00000 0.00000 -0.00000 -0.00000 2.07886 A82 2.05521 -0.00000 0.00000 0.00000 0.00000 2.05521 A83 2.14905 0.00000 0.00000 0.00000 0.00000 2.14905 A84 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A85 3.14239 0.00000 0.00000 0.00000 0.00000 3.14239 D1 -0.00043 0.00000 0.00000 0.00001 0.00001 -0.00043 D2 3.12118 -0.00000 0.00000 0.00000 0.00000 3.12118 D3 0.00725 -0.00000 0.00000 -0.00001 -0.00001 0.00725 D4 -3.11190 0.00000 0.00000 -0.00000 -0.00000 -3.11190 D5 1.22208 0.00000 0.00000 0.00001 0.00001 1.22209 D6 -0.89884 -0.00000 0.00000 0.00001 0.00001 -0.89883 D7 -2.99643 0.00000 0.00000 0.00001 0.00001 -2.99642 D8 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00661 D9 3.08373 -0.00000 0.00000 -0.00001 -0.00001 3.08372 D10 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00805 D11 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 D12 -3.07813 0.00000 0.00000 0.00001 0.00001 -3.07812 D13 0.07135 -0.00000 0.00000 0.00001 0.00001 0.07136 D14 -1.57687 -0.00000 0.00000 -0.00001 -0.00001 -1.57688 D15 2.56816 -0.00000 0.00000 -0.00001 -0.00001 2.56815 D16 0.51504 -0.00000 0.00000 -0.00001 -0.00001 0.51502 D17 1.48623 -0.00000 0.00000 -0.00002 -0.00002 1.48621 D18 -0.65193 -0.00000 0.00000 -0.00002 -0.00002 -0.65195 D19 -2.70506 -0.00000 0.00000 -0.00002 -0.00002 -2.70508 D20 -0.00326 -0.00000 0.00000 -0.00000 -0.00000 -0.00326 D21 3.13163 0.00000 0.00000 0.00000 0.00000 3.13163 D22 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D23 -3.13612 0.00000 0.00000 0.00000 0.00000 -3.13612 D24 0.00557 -0.00000 0.00000 -0.00001 -0.00001 0.00556 D25 3.13887 0.00000 0.00000 -0.00000 -0.00000 3.13887 D26 -0.00653 0.00000 0.00000 -0.00000 -0.00000 -0.00653 D27 -3.12782 0.00000 0.00000 0.00000 0.00000 -3.12782 D28 0.01247 -0.00000 0.00000 -0.00000 -0.00000 0.01246 D29 3.14082 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0.00000 0.00000 0.00832 D84 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D85 0.00697 0.00000 0.00000 -0.00000 -0.00000 0.00696 D86 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D87 -3.11596 -0.00000 0.00000 -0.00000 -0.00000 -3.11597 D88 0.01623 -0.00000 0.00000 -0.00000 -0.00000 0.01623 D89 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D90 0.00129 0.00000 0.00000 0.00000 0.00000 0.00129 D91 0.00689 0.00000 0.00000 0.00000 0.00000 0.00689 D92 -3.13095 -0.00000 0.00000 -0.00000 -0.00000 -3.13096 D93 3.14069 -0.00000 0.00000 -0.00000 -0.00000 3.14069 D94 0.00238 -0.00000 0.00000 -0.00000 -0.00000 0.00238 D95 -0.00465 -0.00000 0.00000 -0.00000 -0.00000 -0.00465 D96 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D97 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D98 -3.13421 0.00000 0.00000 0.00000 0.00000 -3.13421 D99 3.13808 -0.00000 0.00000 -0.00000 -0.00000 3.13807 D100 0.00408 0.00000 0.00000 0.00000 0.00000 0.00408 D101 -3.11013 -0.00000 0.00000 -0.00000 -0.00000 -3.11014 D102 0.02546 -0.00000 0.00000 -0.00000 -0.00000 0.02546 D103 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D104 3.13583 -0.00000 0.00000 -0.00000 -0.00000 3.13583 D105 -0.02050 0.00000 0.00000 0.00000 0.00000 -0.02049 D106 3.10838 0.00000 0.00000 0.00000 0.00000 3.10838 D107 -3.13041 0.00000 0.00000 0.00000 0.00000 -3.13041 D108 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D109 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14065 D110 0.00121 -0.00000 0.00000 0.00000 0.00000 0.00121 D111 0.00507 -0.00000 0.00000 -0.00000 -0.00000 0.00507 D112 -3.13437 -0.00000 0.00000 0.00000 0.00000 -3.13437 D113 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D114 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D115 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D116 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 D119 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D120 -0.00021 0.00000 0.00000 -0.00000 -0.00000 -0.00021 D121 3.13044 -0.00000 0.00000 -0.00000 -0.00000 3.13044 D122 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D123 -0.01003 -0.00000 0.00000 -0.00000 -0.00000 -0.01003 D124 -3.13907 -0.00000 0.00000 0.00000 0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-3.555455D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963055 7.943655 6.660943 2 9 0 -2.017633 10.800376 2.891120 3 9 0 2.343923 9.541015 -0.062677 4 8 0 1.107463 8.410684 4.434450 5 7 0 1.136148 11.165381 5.059635 6 7 0 2.178835 10.894593 5.870010 7 7 0 2.712438 12.542360 4.419281 8 7 0 -0.481841 7.355708 6.489847 9 7 0 3.710803 4.230010 12.044731 10 6 0 3.096928 11.744508 5.450759 11 6 0 1.473365 12.143681 4.199507 12 6 0 -0.086404 10.390990 5.135920 13 6 0 -0.045361 9.171877 4.179309 14 6 0 -1.329328 8.305124 4.363568 15 6 0 -1.300540 7.076325 3.444791 16 6 0 -1.461618 7.858355 5.796301 17 6 0 -2.194843 7.254279 8.033342 18 6 0 -0.875558 7.013313 7.768705 19 6 0 2.937366 4.702973 11.324590 20 6 0 0.107874 6.426490 8.697199 21 6 0 -0.142403 6.376762 10.074659 22 6 0 0.779879 5.809634 10.939786 23 6 0 1.975708 5.289839 10.430393 24 6 0 2.242092 5.342150 9.058063 25 6 0 1.310304 5.908354 8.200770 26 6 0 0.057523 9.665801 2.741236 27 6 0 1.171728 9.358325 1.961515 28 6 0 1.260264 9.850188 0.668259 29 6 0 0.278750 10.647959 0.102626 30 6 0 -0.837673 10.960961 0.871626 31 6 0 -0.925924 10.468047 2.162605 32 1 0 4.074871 11.795153 5.907773 33 1 0 0.791989 12.527160 3.452266 34 1 0 0.984165 7.984379 5.301536 35 1 0 -2.195673 8.924082 4.116271 36 1 0 -2.751495 7.048880 8.935546 37 1 0 -1.056101 6.799174 10.478824 38 1 0 0.585224 5.774208 12.005608 39 1 0 3.171166 4.938487 8.671758 40 1 0 1.505890 5.946654 7.135445 41 1 0 1.964087 8.743468 2.368315 42 1 0 0.391087 11.011723 -0.911556 43 1 0 -1.638652 11.580987 0.486635 44 1 0 -0.933317 11.037702 4.900426 45 1 0 -0.173330 10.050002 6.169136 46 1 0 -0.411214 6.478196 3.653668 47 1 0 -2.187150 6.460174 3.608863 48 1 0 -1.280117 7.382861 2.396580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823509 0.000000 3 F 8.713361 5.416095 0.000000 4 O 4.663100 4.225958 4.799025 0.000000 5 N 5.454097 3.844739 5.507755 2.824896 0.000000 6 N 5.981023 5.147135 6.087381 3.062430 1.348047 7 N 7.640966 5.267196 5.406646 4.432485 2.188793 8 N 2.555656 5.212986 7.462981 2.804196 4.379155 9 N 9.344341 12.640145 13.291519 9.064865 10.174467 10 C 7.254959 5.796712 5.985012 4.013134 2.081592 11 C 6.586403 3.962752 5.069315 3.758237 1.345588 12 C 4.073115 2.989375 5.801238 2.416401 1.449184 13 C 4.022434 2.863791 4.882560 1.404818 2.478910 14 C 2.842122 2.977944 5.883184 2.440106 3.839812 15 C 3.722882 3.832666 5.626646 2.925477 5.026485 16 C 1.734703 4.171896 7.186175 2.959710 4.269366 17 C 1.717227 6.248892 9.559032 5.019414 5.935920 18 C 2.539747 6.279889 8.836565 4.123381 5.350298 19 C 8.189420 11.526220 12.386634 8.035527 9.179149 20 C 3.984813 7.573586 9.562198 4.806999 6.061874 21 C 4.697306 8.642226 10.906874 6.124619 7.050959 22 C 6.072240 9.874948 11.722783 7.013713 7.961603 23 C 6.755950 10.156447 11.327515 6.815046 8.004492 24 C 6.293454 9.271929 10.041352 5.664017 7.149865 25 C 4.977460 7.949806 9.085657 4.526363 6.126450 26 C 5.239636 2.369810 3.620101 2.354711 2.964311 27 C 6.417348 3.621561 2.346225 2.649069 3.586790 28 C 7.575193 4.072907 1.343195 4.034813 4.585773 29 C 7.799621 3.615565 2.348954 4.945388 5.057152 30 C 6.865682 2.344451 3.607177 4.793870 4.634348 31 C 5.545945 1.353885 4.062410 3.678136 3.623699 32 H 8.058146 6.870836 6.612383 4.736120 3.122827 33 H 6.738285 3.345242 4.866250 4.243770 2.134601 34 H 4.174949 4.769773 5.748639 0.974051 3.193805 35 H 2.832926 2.247926 6.200980 3.357905 4.124850 36 H 2.453405 7.151738 10.636825 6.083250 6.861635 37 H 4.418429 8.631767 11.410570 6.619095 7.296391 38 H 6.772166 10.728985 12.764223 8.034064 8.809927 39 H 7.120609 9.731451 9.907470 5.854041 7.480838 40 H 4.917788 7.347661 8.089171 3.677711 5.628571 41 H 6.583547 4.512016 2.586519 2.261297 3.714074 42 H 8.832104 4.506323 2.587884 5.988187 6.019456 43 H 7.287408 2.556273 4.508229 5.759966 5.365125 44 H 4.097851 2.295511 6.132925 3.359039 2.079504 45 H 3.530033 3.835349 6.740262 2.708677 2.046899 46 H 4.207513 4.673682 5.548231 2.578859 5.132327 47 H 3.481083 4.402413 6.595636 3.916702 5.940372 48 H 4.618611 3.530992 4.882545 3.303010 5.218971 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470693 6.433663 0.000000 9 N 9.213618 11.324283 7.629219 0.000000 10 C 1.319479 1.359539 5.757505 10.016236 0.000000 11 C 2.201929 1.320056 5.656250 11.365731 2.088284 12 C 2.433888 3.602149 3.347003 10.005405 3.473433 13 C 3.282265 4.361559 2.971122 10.019764 4.255467 14 C 4.613234 5.856035 2.478041 10.050360 5.709912 15 C 5.706742 6.850632 3.165547 10.352489 6.719640 16 C 4.740999 6.423304 1.301393 8.886040 6.000161 17 C 6.087770 8.068868 2.308038 7.753328 7.405048 18 C 5.291379 7.393424 1.381205 6.860457 6.598312 19 C 8.286373 10.449396 6.488662 1.157800 9.171182 20 C 5.678540 7.904948 2.466499 5.386241 6.910509 21 C 6.593785 8.840136 3.731545 4.830831 7.790148 22 C 7.315498 9.569815 4.876909 3.508052 8.409570 23 C 7.228528 9.448561 5.082840 2.596128 8.229012 24 C 6.402914 8.578028 4.250878 3.509152 7.398215 25 C 5.572195 7.763741 2.869473 4.832729 6.694422 26 C 3.974810 4.258990 4.436161 11.377578 4.571708 27 C 4.318648 4.307259 5.220207 11.593867 4.644899 28 C 5.384493 4.840120 6.568732 12.923453 5.462058 29 C 6.077324 5.305196 7.225926 13.985096 6.143864 30 C 5.838457 5.262126 6.684974 13.814218 6.087979 31 C 4.854516 4.757419 5.348727 12.572539 5.350201 32 H 2.099379 2.151779 6.388358 9.748137 1.080648 33 H 3.230187 2.150226 6.131350 12.296041 3.149486 34 H 3.196833 4.953836 1.989091 8.185384 4.315623 35 H 5.108310 6.105187 3.321277 10.944462 6.143882 36 H 6.963847 8.968252 3.350659 7.705476 8.270231 37 H 6.962645 9.159919 4.068346 5.637024 8.184462 38 H 8.148834 10.386784 5.836386 3.486448 9.215161 39 H 6.656554 8.724270 4.893685 3.488566 7.530091 40 H 5.151338 7.234407 2.520576 5.648858 6.243772 41 H 4.115255 4.381561 4.989536 10.819211 4.448711 42 H 7.014229 6.012432 8.301158 14.995917 6.952525 43 H 6.635139 5.943225 7.431672 14.705207 6.862578 44 H 3.262831 3.973289 4.035736 10.906585 4.128598 45 H 2.517040 4.195414 2.730797 9.136815 3.752600 46 H 5.578987 6.864216 2.969668 9.615368 6.578043 47 H 6.621078 7.852116 3.465563 10.532015 7.696639 48 H 6.030035 6.830245 4.170470 11.310905 6.892786 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337447 1.550170 0.000000 14 C 4.755683 2.547985 1.560059 0.000000 15 C 5.825997 3.914211 2.550751 1.534577 0.000000 16 C 5.433958 2.956613 2.519085 1.506594 2.483367 17 C 7.215281 4.762303 4.811551 3.914158 4.678274 18 C 6.676622 4.354656 4.269940 3.670101 4.345206 19 C 10.405491 8.932882 8.939956 8.923901 9.256559 20 C 7.401356 5.332703 5.288853 4.937122 5.476651 21 C 8.389604 6.364613 6.525123 6.143608 6.766521 22 C 9.275367 7.444739 7.595376 7.343219 7.880837 23 C 9.276391 7.635803 7.630923 7.538008 7.919846 24 C 8.393887 6.804109 6.610710 6.600950 6.860497 25 C 7.410533 5.606971 5.353555 5.237965 5.549774 26 C 3.204847 2.506217 1.524008 2.531158 3.007443 27 C 3.585777 3.567372 2.536667 3.624138 3.676921 28 C 4.216068 4.697443 3.806867 4.769541 4.686274 29 C 4.522026 5.053060 4.347782 5.121564 5.140116 30 C 4.220724 4.367319 3.843092 4.414619 4.682503 31 C 3.565572 3.090523 2.553927 3.112107 3.645287 32 H 3.131690 4.459108 5.181263 6.615909 7.564963 33 H 1.081526 2.858231 3.533790 4.812073 5.838693 34 H 4.330540 2.639190 1.931183 2.516926 3.080900 35 H 4.882067 2.764149 2.165461 1.093078 2.160175 36 H 8.138581 5.719228 5.869588 4.950120 5.679296 37 H 8.625066 6.510613 6.806996 6.303879 7.043733 38 H 10.114060 8.304119 8.555276 8.274770 8.862235 39 H 8.648606 7.269368 6.960584 7.081609 7.203311 40 H 6.857400 5.126951 4.641894 4.613474 4.772120 41 H 3.893009 3.818178 2.738816 3.875534 3.820466 42 H 5.345616 6.097973 5.430693 6.173528 6.109560 43 H 4.877160 5.043948 4.688095 5.085034 5.399721 44 H 2.739817 1.091309 2.188556 2.812832 4.236300 45 H 3.312784 1.091497 2.178736 2.764237 4.187531 46 H 5.995607 4.196729 2.768766 2.164384 1.091919 47 H 6.786050 4.711300 3.502285 2.170087 1.092080 48 H 5.787712 4.240021 2.811285 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737537 6.609164 5.702665 0.000000 20 C 3.595658 2.535438 1.474314 4.228442 0.000000 21 C 4.715908 3.024817 2.502026 3.721409 1.400894 22 C 5.973023 4.402656 3.774264 2.455102 2.421011 23 C 6.315639 5.195995 4.264348 1.438328 2.790114 24 C 5.539662 4.938895 3.764966 2.455422 2.420930 25 C 4.155421 3.758404 2.487088 3.722705 1.400266 26 C 3.861097 6.236584 5.760362 10.324588 6.780057 27 C 4.887741 7.254509 6.588924 10.604573 7.422728 28 C 6.137822 8.539377 7.938887 11.952568 8.804180 29 C 6.574854 8.973961 8.562234 12.974728 9.576883 30 C 5.853879 8.177505 7.947016 12.754521 9.093684 31 C 4.505686 6.812049 6.585293 11.493610 7.752667 32 H 6.794375 8.027882 7.129924 8.996380 7.234674 33 H 5.689551 7.596755 7.198254 11.304603 8.074374 34 H 2.498506 4.254633 3.238590 7.131606 3.837373 35 H 2.120639 4.258132 4.328281 9.804373 5.703437 36 H 3.489110 1.079825 2.209507 6.601058 2.936013 37 H 4.817917 2.735732 2.724554 4.588809 2.160536 38 H 6.862123 5.069347 4.649797 2.672808 3.405717 39 H 6.185190 5.879160 4.636419 2.673509 3.405666 40 H 3.775449 4.026354 2.685158 4.598348 2.150295 41 H 4.926456 7.183795 6.342021 9.873588 6.990615 42 H 7.640131 10.040748 9.640467 14.000255 10.650482 43 H 6.487055 8.716797 8.629861 13.627483 9.850511 44 H 3.345137 5.071577 4.942273 9.817376 6.063237 45 H 2.569438 3.921459 3.503316 8.052692 4.427190 46 H 2.756640 4.792200 4.175583 8.556136 5.070437 47 H 2.695587 4.495184 4.396649 9.427665 5.582064 48 H 3.437607 5.711948 5.399997 10.231244 6.522191 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791004 2.428474 1.398923 0.000000 25 C 2.416862 2.791649 2.407601 1.387000 0.000000 26 C 8.039703 9.088896 9.052712 7.960440 6.744952 27 C 8.742984 9.662097 9.429786 8.224132 7.130905 28 C 10.124846 11.048127 10.798514 9.574717 8.501722 29 C 10.856423 11.878743 11.758056 10.592742 9.439697 30 C 10.305052 11.424557 11.465024 10.395853 9.157456 31 C 8.941650 10.082137 10.177899 9.157428 7.889927 32 H 8.031644 8.485550 8.196321 7.411118 6.896018 33 H 9.086064 10.059237 10.122957 9.227792 8.162446 34 H 5.161035 6.046578 5.877829 4.761854 3.580754 35 H 6.797583 8.069328 8.395015 7.546211 6.170058 36 H 2.925181 4.245387 5.260726 5.278622 4.282395 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408798 3.875633 39 H 3.875114 3.408974 2.155311 1.084138 2.150646 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332246 9.136730 8.770678 7.509926 6.517885 42 H 11.935845 12.948637 12.801984 11.617383 10.484456 43 H 11.011490 12.183028 12.309365 11.289493 10.019131 44 H 7.008751 8.169553 8.490046 7.733595 6.498947 45 H 5.361599 6.453559 6.740609 6.028601 4.845818 46 H 6.427415 7.413042 7.282416 6.126836 4.895353 47 H 6.781922 7.935294 8.076654 7.110692 5.798474 48 H 7.826847 8.927766 8.917584 7.806781 6.524805 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540775 5.471684 6.257588 7.030386 7.084614 33 H 3.038483 3.522507 3.890521 3.874907 3.430522 34 H 3.200153 3.616442 5.002472 5.883956 5.639437 35 H 2.741854 4.021311 4.968900 5.020346 4.064575 36 H 7.287546 8.328405 9.606746 10.007808 9.164819 37 H 8.326342 9.168262 10.531923 11.147217 10.472174 38 H 10.062383 10.680529 12.066681 12.865783 12.364976 39 H 8.198375 8.280102 9.582920 10.695520 10.638753 40 H 5.936235 6.206506 7.557936 8.548022 8.358887 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166665 1.083613 44 H 2.743351 3.986066 4.912557 4.963859 4.030666 45 H 3.457080 4.471205 5.688125 6.112649 5.416163 46 H 3.348593 3.696517 4.803836 5.520224 5.293091 47 H 4.008413 4.732346 5.658976 5.992654 5.437889 48 H 2.668311 3.178567 3.940600 4.284058 3.914593 31 32 33 34 35 31 C 0.000000 32 H 6.387132 0.000000 33 H 2.975634 4.164453 0.000000 34 H 4.435080 4.943884 4.908522 0.000000 35 H 2.795157 7.125466 4.727494 3.521260 0.000000 36 H 7.803598 8.848378 8.522569 5.294936 5.201031 37 H 9.090493 8.495951 9.251906 5.689613 6.804111 38 H 11.009106 9.252730 10.899761 7.070261 8.938498 39 H 9.472658 7.447830 9.512704 5.041709 8.089524 40 H 7.147437 6.504751 7.574861 2.790652 5.628682 41 H 3.371744 5.127959 4.106713 3.184376 4.515704 42 H 3.388299 7.790204 4.636832 6.936791 6.027323 43 H 2.134360 7.879020 3.949459 6.557289 4.532513 44 H 2.796466 5.164343 2.700432 3.627728 2.583763 45 H 4.097981 4.600117 3.801255 2.521770 3.093836 46 H 4.290351 7.312728 6.170756 2.632706 3.062786 47 H 4.443579 8.541657 6.760777 3.904559 2.515627 48 H 3.114253 7.776420 5.645521 3.731966 2.484139 36 37 38 39 40 36 H 0.000000 37 H 2.306170 0.000000 38 H 4.709965 2.464868 0.000000 39 H 6.292953 4.959580 4.301173 0.000000 40 H 4.751904 4.297531 4.959421 2.479880 0.000000 41 H 8.260561 8.870297 10.178172 7.461120 5.545957 42 H 11.070021 12.230318 13.939957 11.681308 9.573502 43 H 9.652073 11.092742 13.090113 11.586777 9.265016 44 H 5.958075 7.007047 8.971842 8.262575 6.071558 45 H 4.827700 5.469970 7.274766 6.601239 4.537730 46 H 5.805241 6.863065 8.440580 6.354949 4.010062 47 H 5.388748 6.970692 8.869157 7.527283 5.132156 48 H 6.710780 8.106389 9.919713 8.072593 5.681670 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529593 0.000000 44 H 4.479961 5.961028 4.502689 0.000000 45 H 4.552123 7.167962 6.064809 1.778415 0.000000 46 H 3.525003 6.483659 6.129860 4.755638 4.375154 47 H 4.897464 6.913617 6.022614 4.918739 4.847405 48 H 3.518083 5.187034 4.626088 4.443802 4.750874 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361363 0.0722605 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9199890408 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000052 0.000011 -0.000009 Rot= 1.000000 -0.000000 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 588. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2984 2517. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1262. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2397 2226. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000045 -0.000002972 -0.000001418 2 9 -0.000001066 -0.000001480 -0.000000399 3 9 0.000001343 0.000003438 0.000001122 4 8 0.000000581 0.000001205 -0.000000114 5 7 -0.000002146 0.000001023 0.000001210 6 7 -0.000002457 0.000001405 0.000001287 7 7 -0.000003537 0.000002932 0.000002464 8 7 0.000000636 -0.000001003 -0.000000329 9 7 0.000001163 0.000001282 0.000000245 10 6 -0.000002965 0.000002322 0.000001876 11 6 -0.000002618 0.000001029 0.000001183 12 6 -0.000001669 -0.000000146 0.000000568 13 6 0.000000143 -0.000000086 -0.000000010 14 6 0.000000643 -0.000001146 -0.000000782 15 6 0.000002122 -0.000000978 -0.000001150 16 6 0.000000272 -0.000002139 -0.000001068 17 6 0.000000126 -0.000003523 -0.000001642 18 6 0.000000461 -0.000001539 -0.000000825 19 6 0.000001185 0.000000642 -0.000000193 20 6 0.000000560 -0.000001134 -0.000000649 21 6 0.000000081 -0.000001732 -0.000000819 22 6 0.000000234 -0.000001196 -0.000000652 23 6 0.000000855 0.000000114 -0.000000169 24 6 0.000001452 0.000000683 -0.000000082 25 6 0.000001217 0.000000059 -0.000000360 26 6 0.000000155 0.000000595 0.000000317 27 6 0.000000654 0.000001735 0.000000591 28 6 0.000000813 0.000002193 0.000000799 29 6 0.000000249 0.000001500 0.000000581 30 6 -0.000000349 0.000000240 0.000000248 31 6 -0.000000377 -0.000000039 0.000000054 32 1 -0.000003192 0.000003341 0.000002502 33 1 -0.000002865 0.000000942 0.000001359 34 1 0.000000591 0.000000537 0.000000229 35 1 0.000000157 -0.000001897 -0.000000900 36 1 -0.000000048 -0.000003837 -0.000001733 37 1 -0.000000487 -0.000002685 -0.000001080 38 1 -0.000000175 -0.000001626 -0.000000674 39 1 0.000001970 0.000001702 0.000000142 40 1 0.000001692 0.000000622 -0.000000263 41 1 0.000001091 0.000002345 0.000000756 42 1 0.000000347 0.000001880 0.000000736 43 1 -0.000000741 -0.000000384 0.000000060 44 1 -0.000002040 -0.000001046 0.000000235 45 1 -0.000001685 -0.000000608 0.000000275 46 1 0.000002635 -0.000000151 -0.000000879 47 1 0.000002648 -0.000001808 -0.000001647 48 1 0.000002297 -0.000000612 -0.000001002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003837 RMS 0.000001449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000333 RMS 0.000000092 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= 9.09D-12 DEPred=-3.56D-11 R=-2.56D-01 Trust test=-2.56D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04586 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-1.63090644D-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= 2.21330462D-03 Quartic linear search produced a step of -0.60958. Iteration 1 RMS(Cart)= 0.00002029 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 0.00000 0.00000 3.27811 R2 3.24509 0.00000 0.00000 0.00000 0.00000 3.24509 R3 2.55847 -0.00000 0.00000 0.00000 0.00000 2.55847 R4 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 -0.00000 -0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 0.00000 0.00000 0.00000 0.00000 1.84069 R7 2.54744 -0.00000 -0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 -0.00000 -0.00000 0.00000 0.00000 2.54279 R9 2.73856 -0.00000 -0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R11 2.56916 0.00000 0.00000 -0.00000 0.00000 2.56916 R12 2.49454 -0.00000 -0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 0.00000 0.00000 -0.00000 0.00000 2.45928 R14 2.61010 -0.00000 -0.00000 0.00000 -0.00000 2.61010 R15 2.18792 -0.00000 -0.00000 -0.00000 -0.00000 2.18792 R16 2.04213 0.00000 -0.00000 0.00000 -0.00000 2.04213 R17 2.04379 -0.00000 -0.00000 0.00000 -0.00000 2.04379 R18 2.92940 0.00000 0.00000 0.00000 0.00000 2.92940 R19 2.06227 -0.00000 -0.00000 0.00000 -0.00000 2.06227 R20 2.06263 0.00000 -0.00000 -0.00000 -0.00000 2.06263 R21 2.94808 0.00000 0.00000 -0.00000 -0.00000 2.94808 R22 2.87996 -0.00000 -0.00000 0.00000 0.00000 2.87996 R23 2.89993 0.00000 0.00000 0.00000 0.00000 2.89993 R24 2.84705 0.00000 0.00000 0.00000 0.00000 2.84705 R25 2.06562 0.00000 0.00000 -0.00000 0.00000 2.06562 R26 2.06343 0.00000 -0.00000 0.00000 0.00000 2.06343 R27 2.06373 0.00000 0.00000 -0.00000 0.00000 2.06373 R28 2.06416 0.00000 0.00000 -0.00000 0.00000 2.06416 R29 2.58320 -0.00000 -0.00000 0.00000 -0.00000 2.58320 R30 2.04057 -0.00000 -0.00000 0.00000 -0.00000 2.04057 R31 2.78605 -0.00000 -0.00000 0.00000 -0.00000 2.78605 R32 2.71805 -0.00000 0.00000 -0.00000 0.00000 2.71805 R33 2.64731 -0.00000 -0.00000 0.00000 -0.00000 2.64731 R34 2.64612 -0.00000 -0.00000 0.00000 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0.00000 -0.00000 0.00000 -0.00000 1.87019 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11009 0.00000 0.00000 0.00000 0.00000 2.11010 A5 2.25696 -0.00000 -0.00000 -0.00000 -0.00000 2.25696 A6 1.79034 -0.00000 -0.00000 -0.00000 -0.00000 1.79034 A7 1.78701 -0.00000 -0.00000 -0.00000 -0.00000 1.78701 A8 1.95474 0.00000 -0.00000 0.00000 0.00000 1.95474 A9 2.00678 0.00000 0.00000 0.00000 0.00000 2.00678 A10 2.12408 -0.00000 0.00000 -0.00000 -0.00000 2.12408 A11 2.15231 -0.00000 -0.00000 0.00000 -0.00000 2.15231 A12 1.92665 0.00000 -0.00000 -0.00000 -0.00000 1.92665 A13 2.14307 -0.00000 -0.00000 0.00000 -0.00000 2.14307 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94488 -0.00000 0.00000 0.00000 0.00000 1.94488 A16 1.90357 -0.00000 -0.00000 0.00000 -0.00000 1.90357 A17 1.85871 0.00000 0.00000 0.00000 0.00000 1.85871 A18 1.93203 0.00000 -0.00000 -0.00000 -0.00000 1.93203 A19 1.91832 0.00000 0.00000 0.00000 0.00000 1.91832 A20 1.90455 -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 0.000108 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.711054D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963066 7.943619 6.660931 2 9 0 -2.017622 10.800387 2.891135 3 9 0 2.343921 9.541017 -0.062677 4 8 0 1.107463 8.410665 4.434443 5 7 0 1.136159 11.165372 5.059628 6 7 0 2.178863 10.894580 5.869981 7 7 0 2.712425 12.542375 4.419267 8 7 0 -0.481842 7.355708 6.489848 9 7 0 3.710804 4.230044 12.044750 10 6 0 3.096942 11.744509 5.450725 11 6 0 1.473353 12.143687 4.199508 12 6 0 -0.086389 10.390977 5.135929 13 6 0 -0.045356 9.171868 4.179311 14 6 0 -1.329330 8.305124 4.363568 15 6 0 -1.300555 7.076331 3.444782 16 6 0 -1.461621 7.858344 5.796298 17 6 0 -2.194855 7.254239 8.033329 18 6 0 -0.875564 7.013298 7.768701 19 6 0 2.937368 4.702997 11.324604 20 6 0 0.107870 6.426485 8.697200 21 6 0 -0.142406 6.376770 10.074660 22 6 0 0.779878 5.809651 10.939791 23 6 0 1.975707 5.289854 10.430402 24 6 0 2.242090 5.342152 9.058072 25 6 0 1.310300 5.908347 8.200774 26 6 0 0.057528 9.665801 2.741241 27 6 0 1.171729 9.358323 1.961516 28 6 0 1.260266 9.850193 0.668263 29 6 0 0.278756 10.647972 0.102636 30 6 0 -0.837664 10.960977 0.871640 31 6 0 -0.925916 10.468057 2.162617 32 1 0 4.074893 11.795155 5.907723 33 1 0 0.791960 12.527171 3.452285 34 1 0 0.984170 7.984364 5.301531 35 1 0 -2.195671 8.924092 4.116279 36 1 0 -2.751511 7.048822 8.935526 37 1 0 -1.056104 6.799186 10.478821 38 1 0 0.585224 5.774234 12.005614 39 1 0 3.171165 4.938488 8.671769 40 1 0 1.505886 5.946638 7.135448 41 1 0 1.964085 8.743458 2.368311 42 1 0 0.391093 11.011742 -0.911544 43 1 0 -1.638640 11.581010 0.486654 44 1 0 -0.933307 11.037687 4.900449 45 1 0 -0.173300 10.049984 6.169145 46 1 0 -0.411233 6.478194 3.653650 47 1 0 -2.187169 6.460186 3.608853 48 1 0 -1.280135 7.382875 2.396573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823520 0.000000 3 F 8.713363 5.416095 0.000000 4 O 4.663109 4.225958 4.799022 0.000000 5 N 5.454128 3.844725 5.507743 2.824905 0.000000 6 N 5.981070 5.147123 6.087348 3.062433 1.348047 7 N 7.640996 5.267168 5.406642 4.432511 2.188793 8 N 2.555656 5.212981 7.462983 2.804196 4.379155 9 N 9.344340 12.640132 13.291524 9.064864 10.174453 10 C 7.255002 5.796691 5.984983 4.013149 2.081592 11 C 6.586424 3.962726 5.069320 3.758260 1.345588 12 C 4.073139 2.989377 5.801236 2.416402 1.449184 13 C 4.022445 2.863792 4.882559 1.404818 2.478910 14 C 2.842121 2.977943 5.883184 2.440107 3.839812 15 C 3.722867 3.832662 5.626647 2.925479 5.026486 16 C 1.734704 4.171896 7.186177 2.959713 4.269377 17 C 1.717227 6.248898 9.559035 5.019423 5.935950 18 C 2.539747 6.279887 8.836568 4.123386 5.350311 19 C 8.189419 11.526208 12.386638 8.035526 9.179137 20 C 3.984813 7.573580 9.562201 4.807001 6.061878 21 C 4.697306 8.642213 10.906874 6.124618 7.050956 22 C 6.072240 9.874934 11.722783 7.013711 7.961596 23 C 6.755950 10.156436 11.327519 6.815045 8.004484 24 C 6.293453 9.271924 10.041360 5.664018 7.149862 25 C 4.977460 7.949804 9.085664 4.526366 6.126454 26 C 5.239643 2.369810 3.620100 2.354710 2.964301 27 C 6.417353 3.621561 2.346225 2.649066 3.586781 28 C 7.575197 4.072908 1.343195 4.034811 4.585759 29 C 7.799626 3.615565 2.348954 4.945386 5.057135 30 C 6.865688 2.344451 3.607177 4.793869 4.634329 31 C 5.545953 1.353885 4.062410 3.678136 3.623683 32 H 8.058196 6.870815 6.612343 4.736134 3.122827 33 H 6.738292 3.345209 4.866278 4.243795 2.134601 34 H 4.174960 4.769774 5.748637 0.974052 3.193811 35 H 2.832927 2.247924 6.200981 3.357905 4.124844 36 H 2.453406 7.151747 10.636829 6.083259 6.861672 37 H 4.418429 8.631750 11.410565 6.619093 7.296386 38 H 6.772166 10.728968 12.764221 8.034061 8.809916 39 H 7.120609 9.731449 9.907481 5.854043 7.480836 40 H 4.917786 7.347665 8.089183 3.677717 5.628580 41 H 6.583551 4.512016 2.586519 2.261294 3.714070 42 H 8.832108 4.506323 2.587884 5.988185 6.019438 43 H 7.287415 2.556273 4.508229 5.759966 5.365106 44 H 4.097863 2.295516 6.132933 3.359039 2.079503 45 H 3.530074 3.835359 6.740257 2.708673 2.046900 46 H 4.207500 4.673678 5.548230 2.578860 5.132332 47 H 3.481058 4.402409 6.595638 3.916704 5.940373 48 H 4.618597 3.530986 4.882548 3.303013 5.218968 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470705 6.433674 0.000000 9 N 9.213613 11.324292 7.629220 0.000000 10 C 1.319479 1.359539 5.757521 10.016246 0.000000 11 C 2.201929 1.320056 5.656252 11.365727 2.088283 12 C 2.433889 3.602149 3.346990 10.005378 3.473433 13 C 3.282263 4.361566 2.971117 10.019755 4.255468 14 C 4.613239 5.856038 2.478042 10.050362 5.709918 15 C 5.706747 6.850640 3.165560 10.352513 6.719648 16 C 4.741021 6.423319 1.301393 8.886040 6.000183 17 C 6.087821 8.068904 2.308038 7.753326 7.405098 18 C 5.291409 7.393447 1.381205 6.860457 6.598346 19 C 8.286370 10.449407 6.488661 1.157800 9.171194 20 C 5.678561 7.904969 2.466499 5.386240 6.910538 21 C 6.593802 8.840148 3.731542 4.830830 7.790172 22 C 7.315507 9.569825 4.876907 3.508051 8.409589 23 C 7.228532 9.448574 5.082840 2.596128 8.229030 24 C 6.402920 8.578050 4.250880 3.509153 7.398236 25 C 5.572209 7.763767 2.869476 4.832729 6.694449 26 C 3.974792 4.258982 4.436159 11.377573 4.571692 27 C 4.318623 4.307258 5.220207 11.593867 4.644880 28 C 5.384462 4.840108 6.568733 12.923454 5.462028 29 C 6.077292 5.305169 7.225925 13.985093 6.143827 30 C 5.838429 5.262093 6.684972 13.814211 6.087945 31 C 4.854495 4.757394 5.348724 12.572531 5.350175 32 H 2.099379 2.151779 6.388380 9.748157 1.080648 33 H 3.230186 2.150226 6.131345 12.296033 3.149486 34 H 3.196839 4.953859 1.989094 8.185381 4.315641 35 H 5.108311 6.105177 3.321275 10.944459 6.143879 36 H 6.963907 8.968295 3.350659 7.705473 8.270291 37 H 6.962663 9.159925 4.068341 5.637024 8.184483 38 H 8.148842 10.386788 5.836383 3.486446 9.215177 39 H 6.656554 8.724295 4.893689 3.488568 7.530110 40 H 5.151353 7.234440 2.520583 5.648859 6.243802 41 H 4.115233 4.381576 4.989537 10.819215 4.448702 42 H 7.014195 6.012402 8.301157 14.995915 6.952484 43 H 6.635113 5.943185 7.431669 14.705198 6.862541 44 H 3.262832 3.973284 4.035713 10.906549 4.128596 45 H 2.517044 4.195413 2.730782 9.136777 3.752602 46 H 5.578994 6.864233 2.969686 9.615400 6.578057 47 H 6.621086 7.852122 3.465578 10.532045 7.696648 48 H 6.030033 6.830247 4.170482 11.310931 6.892786 11 12 13 14 15 11 C 0.000000 12 C 2.526196 0.000000 13 C 3.337453 1.550170 0.000000 14 C 4.755682 2.547985 1.560059 0.000000 15 C 5.825999 3.914212 2.550751 1.534577 0.000000 16 C 5.433964 2.956616 2.519087 1.506595 2.483367 17 C 7.215305 4.762319 4.811559 3.914158 4.678267 18 C 6.676633 4.354653 4.269940 3.670102 4.345212 19 C 10.405488 8.932856 8.939947 8.923902 9.256581 20 C 7.401363 5.332691 5.288849 4.937124 5.476664 21 C 8.389602 6.364594 6.525115 6.143606 6.766533 22 C 9.275362 7.444716 7.595367 7.343218 7.880853 23 C 9.276391 7.635781 7.630915 7.538010 7.919866 24 C 8.393895 6.804091 6.610706 6.600955 6.860520 25 C 7.410545 5.606959 5.353554 5.237970 5.549794 26 C 3.204843 2.506216 1.524008 2.531158 3.007443 27 C 3.585783 3.567370 2.536667 3.624139 3.676922 28 C 4.216066 4.697442 3.806866 4.769541 4.686275 29 C 4.522011 5.053059 4.347782 5.121564 5.140115 30 C 4.220700 4.367319 3.843092 4.414619 4.682500 31 C 3.565551 3.090523 2.553928 3.112107 3.645285 32 H 3.131690 4.459109 5.181264 6.615917 7.564973 33 H 1.081526 2.858230 3.533797 4.812067 5.838693 34 H 4.330556 2.639186 1.931183 2.516931 3.080910 35 H 4.882054 2.764147 2.165460 1.093078 2.160175 36 H 8.138610 5.719249 5.869597 4.950120 5.679287 37 H 8.625057 6.510592 6.806986 6.303873 7.043740 38 H 10.114049 8.304093 8.555266 8.274768 8.862250 39 H 8.648617 7.269351 6.960582 7.081616 7.203336 40 H 6.857421 5.126945 4.641897 4.613482 4.772141 41 H 3.893027 3.818176 2.738815 3.875535 3.820468 42 H 5.345600 6.097972 5.430694 6.173528 6.109559 43 H 4.877129 5.043949 4.688095 5.085034 5.399718 44 H 2.739811 1.091309 2.188556 2.812824 4.236293 45 H 3.312782 1.091497 2.178737 2.764245 4.187537 46 H 5.995617 4.196730 2.768766 2.164384 1.091919 47 H 6.786050 4.711301 3.502286 2.170087 1.092080 48 H 5.787711 4.240021 2.811287 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430408 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737537 6.609163 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715906 3.024819 2.502026 3.721408 1.400894 22 C 5.973022 4.402658 3.774264 2.455102 2.421011 23 C 6.315639 5.195994 4.264347 1.438328 2.790114 24 C 5.539663 4.938892 3.764966 2.455422 2.420930 25 C 4.155423 3.758401 2.487088 3.722705 1.400266 26 C 3.861099 6.236589 5.760363 10.324583 6.780055 27 C 4.887742 7.254514 6.588927 10.604572 7.422729 28 C 6.137823 8.539381 7.938889 11.952568 8.804182 29 C 6.574855 8.973965 8.562234 12.974725 9.576883 30 C 5.853880 8.177510 7.947016 12.754514 9.093682 31 C 4.505687 6.812055 6.585292 11.493601 7.752664 32 H 6.794401 8.027942 7.129966 8.996403 7.234714 33 H 5.689549 7.596765 7.198255 11.304595 8.074372 34 H 2.498513 4.254644 3.238596 7.131602 3.837376 35 H 2.120639 4.258132 4.328279 9.804370 5.703435 36 H 3.489111 1.079825 2.209507 6.601055 2.936011 37 H 4.817913 2.735738 2.724553 4.588809 2.160536 38 H 6.862121 5.069350 4.649797 2.672808 3.405717 39 H 6.185193 5.879156 4.636419 2.673509 3.405666 40 H 3.775453 4.026350 2.685158 4.598348 2.150295 41 H 4.926457 7.183800 6.342024 9.873590 6.990618 42 H 7.640132 10.040752 9.640468 14.000253 10.650482 43 H 6.487056 8.716801 8.629860 13.627474 9.850507 44 H 3.345128 5.071579 4.942258 9.817341 6.063213 45 H 2.569450 3.921486 3.503315 8.052656 4.427173 46 H 2.756641 4.792195 4.175594 8.556166 5.070457 47 H 2.695585 4.495171 4.396655 9.427693 5.582079 48 H 3.437607 5.711942 5.400003 10.231267 6.522204 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428474 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039697 9.088889 9.052708 7.960440 6.744953 27 C 8.742981 9.662094 9.429786 8.224136 7.130910 28 C 10.124843 11.048124 10.798514 9.574722 8.501727 29 C 10.856417 11.878738 11.758054 10.592744 9.439701 30 C 10.305043 11.424548 11.465018 10.395853 9.157458 31 C 8.941641 10.082126 10.177891 9.157426 7.889928 32 H 8.031680 8.485582 8.196351 7.411148 6.896055 33 H 9.086051 10.059223 10.122951 9.227796 8.162454 34 H 5.161036 6.046577 5.877827 4.761853 3.580756 35 H 6.797576 8.069322 8.395012 7.546213 6.170061 36 H 2.925185 4.245390 5.260724 5.278616 4.282389 37 H 1.084724 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408798 3.875633 39 H 3.875114 3.408974 2.155311 1.084138 2.150646 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332246 9.136731 8.770680 7.509931 6.517892 42 H 11.935839 12.948632 12.801982 11.617387 10.484461 43 H 11.011480 12.183017 12.309357 11.289491 10.019132 44 H 7.008718 8.169518 8.490014 7.733569 6.498927 45 H 5.361576 6.453529 6.740577 6.028573 4.845796 46 H 6.427434 7.413066 7.282444 6.126866 4.895379 47 H 6.781937 7.935314 8.076679 7.110718 5.798496 48 H 7.826857 8.927781 8.917604 7.806804 6.524825 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540756 5.471660 6.257551 7.030343 7.084575 33 H 3.038489 3.522530 3.890540 3.874909 3.430506 34 H 3.200153 3.616441 5.002471 5.883955 5.639437 35 H 2.741854 4.021311 4.968900 5.020346 4.064575 36 H 7.287553 8.328411 9.606751 10.007814 9.164825 37 H 8.326332 9.168256 10.531916 11.147207 10.472161 38 H 10.062374 10.680524 12.066675 12.865774 12.364963 39 H 8.198377 8.280108 9.582927 10.695526 10.638755 40 H 5.936242 6.206515 7.557946 8.548031 8.358895 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874755 3.381178 2.166665 1.083613 44 H 2.743356 3.986072 4.912565 4.963867 4.030674 45 H 3.457080 4.471201 5.688122 6.112648 5.416166 46 H 3.348591 3.696516 4.803834 5.520220 5.293087 47 H 4.008414 4.732348 5.658977 5.992653 5.437888 48 H 2.668312 3.178570 3.940602 4.284057 3.914590 31 32 33 34 35 31 C 0.000000 32 H 6.387104 0.000000 33 H 2.975617 4.164453 0.000000 34 H 4.435081 4.943902 4.908539 0.000000 35 H 2.795156 7.125465 4.727474 3.521263 0.000000 36 H 7.803605 8.848449 8.522583 5.294947 5.201032 37 H 9.090479 8.495986 9.251884 5.689613 6.804100 38 H 11.009092 9.252759 10.899740 7.070259 8.938489 39 H 9.472659 7.447857 9.512715 5.041708 8.089528 40 H 7.147443 6.504788 7.574879 2.790657 5.628688 41 H 3.371744 5.127944 4.106746 3.184374 4.515704 42 H 3.388299 7.790156 4.636834 6.936791 6.027324 43 H 2.134360 7.878979 3.949432 6.557289 4.532513 44 H 2.796472 5.164341 2.700423 3.627722 2.583751 45 H 4.097986 4.600120 3.801251 2.521760 3.093845 46 H 4.290347 7.312745 6.170765 2.632719 3.062786 47 H 4.443578 8.541670 6.760772 3.904570 2.515628 48 H 3.114250 7.776421 5.645519 3.731977 2.484138 36 37 38 39 40 36 H 0.000000 37 H 2.306184 0.000000 38 H 4.709970 2.464869 0.000000 39 H 6.292946 4.959580 4.301173 0.000000 40 H 4.751896 4.297531 4.959421 2.479880 0.000000 41 H 8.260566 8.870294 10.178171 7.461128 5.545967 42 H 11.070026 12.230308 13.939948 11.681315 9.573512 43 H 9.652080 11.092727 13.090098 11.586779 9.265023 44 H 5.958083 7.007011 8.971803 8.262553 6.071545 45 H 4.827733 5.469949 7.274735 6.601209 4.537715 46 H 5.805233 6.863079 8.440604 6.354981 4.010089 47 H 5.388730 6.970702 8.869176 7.527312 5.132178 48 H 6.710771 8.106394 9.919727 8.072620 5.681693 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529593 0.000000 44 H 4.479965 5.961038 4.502697 0.000000 45 H 4.552116 7.167962 6.064814 1.778415 0.000000 46 H 3.525004 6.483655 6.129855 4.755633 4.375158 47 H 4.897467 6.913616 6.022611 4.918730 4.847413 48 H 3.518089 5.187033 4.626083 4.443797 4.750880 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361361 0.0722606 0.0650451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9196908987 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000020 0.000006 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000038 -0.000008 0.000005 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1106 588. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2582 450. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 A.U. after 2 cycles NFock= 2 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 -0.000000006 -0.000003361 -0.000001478 2 9 -0.000001017 -0.000001395 -0.000000318 3 9 0.000001398 0.000003421 0.000001083 4 8 0.000000590 0.000001066 0.000000269 5 7 -0.000002208 0.000000977 0.000000997 6 7 -0.000002390 0.000001568 0.000001472 7 7 -0.000003249 0.000002456 0.000002013 8 7 0.000000737 -0.000001266 -0.000000577 9 7 0.000001266 0.000001263 0.000000228 10 6 -0.000002926 0.000002546 0.000002182 11 6 -0.000002882 0.000001362 0.000001594 12 6 -0.000001647 -0.000000347 0.000000308 13 6 -0.000000022 0.000000104 -0.000000029 14 6 0.000000662 -0.000001220 -0.000000805 15 6 0.000002201 -0.000000939 -0.000001101 16 6 0.000000421 -0.000001655 -0.000000941 17 6 0.000000198 -0.000003014 -0.000001447 18 6 0.000000337 -0.000001783 -0.000000914 19 6 0.000000943 0.000000710 -0.000000193 20 6 0.000000568 -0.000001138 -0.000000727 21 6 0.000000048 -0.000001809 -0.000000806 22 6 0.000000313 -0.000001211 -0.000000611 23 6 0.000000935 0.000000096 -0.000000161 24 6 0.000001471 0.000000706 -0.000000035 25 6 0.000001262 0.000000139 -0.000000358 26 6 0.000000044 0.000000486 0.000000190 27 6 0.000000637 0.000001780 0.000000597 28 6 0.000000690 0.000002231 0.000000856 29 6 0.000000304 0.000001494 0.000000573 30 6 -0.000000342 0.000000268 0.000000200 31 6 -0.000000398 -0.000000263 0.000000082 32 1 -0.000003172 0.000003311 0.000002483 33 1 -0.000002817 0.000000988 0.000001378 34 1 0.000000514 0.000000602 0.000000101 35 1 0.000000156 -0.000001961 -0.000000922 36 1 -0.000000058 -0.000003787 -0.000001726 37 1 -0.000000502 -0.000002727 -0.000001077 38 1 -0.000000197 -0.000001639 -0.000000711 39 1 0.000001967 0.000001707 0.000000130 40 1 0.000001685 0.000000602 -0.000000255 41 1 0.000001067 0.000002377 0.000000717 42 1 0.000000344 0.000001893 0.000000742 43 1 -0.000000749 -0.000000369 0.000000055 44 1 -0.000002054 -0.000000991 0.000000212 45 1 -0.000001720 -0.000000718 0.000000233 46 1 0.000002635 -0.000000170 -0.000000887 47 1 0.000002652 -0.000001790 -0.000001631 48 1 0.000002308 -0.000000600 -0.000000984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003787 RMS 0.000001443 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 0.000000042 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= 1.46D-11 DEPred=-2.71D-11 R=-5.37D-01 Trust test=-5.37D-01 RLast= 9.93D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04585 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-3.74664715D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21330453D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001486 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 -0.00000 0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 -0.00000 0.00000 0.00000 0.00000 2.65472 R6 1.84069 0.00000 0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 0.00000 0.00000 0.00000 0.00000 2.54744 R8 2.54279 -0.00000 0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 0.00000 0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R12 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 0.00000 0.00000 0.00000 0.00000 2.45928 R14 2.61010 -0.00000 0.00000 0.00000 0.00000 2.61010 R15 2.18792 0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R17 2.04379 -0.00000 0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 -0.00000 0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 -0.00000 0.00000 -0.00000 -0.00000 2.06227 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.94808 0.00000 0.00000 0.00000 0.00000 2.94809 R22 2.87996 -0.00000 0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 0.00000 0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 0.00000 0.00000 -0.00000 -0.00000 2.84705 R25 2.06562 0.00000 0.00000 -0.00000 -0.00000 2.06562 R26 2.06343 0.00000 0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R28 2.06416 -0.00000 0.00000 -0.00000 -0.00000 2.06416 R29 2.58320 -0.00000 0.00000 0.00000 0.00000 2.58320 R30 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 -0.00000 0.00000 0.00000 0.00000 2.78605 R32 2.71805 -0.00000 0.00000 -0.00000 -0.00000 2.71805 R33 2.64731 -0.00000 0.00000 0.00000 0.00000 2.64731 R34 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R35 2.61895 -0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04983 0.00000 0.00000 -0.00000 -0.00000 2.04983 R37 2.64540 -0.00000 0.00000 -0.00000 -0.00000 2.64540 R38 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 R39 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R40 2.62105 0.00000 0.00000 0.00000 0.00000 2.62105 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63477 -0.00000 0.00000 -0.00000 -0.00000 2.63477 R44 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R45 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R46 2.04525 -0.00000 0.00000 -0.00000 -0.00000 2.04525 R47 2.61831 -0.00000 0.00000 0.00000 0.00000 2.61831 R48 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R49 2.04712 -0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61669 0.00000 0.00000 0.00000 0.00000 2.61670 R51 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 A1 1.56221 -0.00000 0.00000 -0.00000 -0.00000 1.56220 A2 1.87019 -0.00000 0.00000 -0.00000 -0.00000 1.87019 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11010 -0.00000 0.00000 -0.00000 -0.00000 2.11009 A5 2.25696 0.00000 0.00000 0.00000 0.00000 2.25696 A6 1.79034 0.00000 0.00000 0.00000 0.00000 1.79034 A7 1.78701 -0.00000 0.00000 0.00000 0.00000 1.78701 A8 1.95474 -0.00000 0.00000 -0.00000 -0.00000 1.95474 A9 2.00678 -0.00000 0.00000 -0.00000 -0.00000 2.00678 A10 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A11 2.15231 0.00000 0.00000 -0.00000 -0.00000 2.15231 A12 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.14307 -0.00000 0.00000 0.00000 0.00000 2.14307 A14 2.21343 -0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94488 0.00000 0.00000 -0.00000 -0.00000 1.94488 A16 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A17 1.85871 -0.00000 0.00000 -0.00000 -0.00000 1.85871 A18 1.93203 0.00000 0.00000 0.00000 0.00000 1.93203 A19 1.91832 -0.00000 0.00000 -0.00000 -0.00000 1.91832 A20 1.90455 0.00000 0.00000 0.00000 0.00000 1.90455 A21 1.91323 0.00000 0.00000 -0.00000 -0.00000 1.91323 A22 1.93146 -0.00000 0.00000 -0.00000 -0.00000 1.93146 A23 1.86668 -0.00000 0.00000 0.00000 0.00000 1.86668 A24 1.92012 -0.00000 0.00000 0.00000 0.00000 1.92012 A25 1.90626 -0.00000 0.00000 0.00000 0.00000 1.90626 A26 1.92525 0.00000 0.00000 0.00000 0.00000 1.92525 A27 1.93770 0.00000 0.00000 -0.00000 -0.00000 1.93770 A28 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92767 A29 1.88702 0.00000 0.00000 0.00000 0.00000 1.88702 A30 1.91087 0.00000 0.00000 0.00000 0.00000 1.91087 A31 1.91011 -0.00000 0.00000 0.00000 0.00000 1.91011 A32 1.88964 -0.00000 0.00000 0.00000 0.00000 1.88964 A33 1.91705 -0.00000 0.00000 0.00000 0.00000 1.91705 A34 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A35 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A36 1.90015 0.00000 0.00000 -0.00000 -0.00000 1.90015 A37 1.89871 0.00000 0.00000 0.00000 0.00000 1.89871 A38 1.89408 0.00000 0.00000 0.00000 0.00000 1.89408 A39 1.98777 -0.00000 0.00000 0.00000 0.00000 1.98777 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0.00000 2.09188 A59 2.10104 0.00000 0.00000 -0.00000 -0.00000 2.10104 A60 2.08712 -0.00000 0.00000 0.00000 0.00000 2.08712 A61 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A62 2.10304 -0.00000 0.00000 -0.00000 -0.00000 2.10304 A63 2.10460 -0.00000 0.00000 0.00000 0.00000 2.10460 A64 2.08331 0.00000 0.00000 0.00000 0.00000 2.08331 A65 2.09525 0.00000 0.00000 -0.00000 -0.00000 2.09525 A66 2.10619 0.00000 0.00000 0.00000 0.00000 2.10619 A67 2.12969 -0.00000 0.00000 -0.00000 -0.00000 2.12969 A68 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 A69 2.08798 0.00000 0.00000 -0.00000 -0.00000 2.08798 A70 2.09456 0.00000 0.00000 0.00000 0.00000 2.09456 A71 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A72 2.06855 -0.00000 0.00000 -0.00000 -0.00000 2.06855 A73 2.07361 -0.00000 0.00000 -0.00000 -0.00000 2.07361 A74 2.14102 0.00000 0.00000 0.00000 0.00000 2.14102 A75 2.06273 -0.00000 0.00000 -0.00000 -0.00000 2.06273 A76 2.09680 0.00000 0.00000 0.00000 0.00000 2.09680 A77 2.12366 -0.00000 0.00000 -0.00000 -0.00000 2.12366 A78 2.07872 -0.00000 0.00000 -0.00000 -0.00000 2.07872 A79 2.12408 -0.00000 0.00000 -0.00000 -0.00000 2.12408 A80 2.08038 0.00000 0.00000 0.00000 0.00000 2.08038 A81 2.07886 0.00000 0.00000 -0.00000 -0.00000 2.07886 A82 2.05521 -0.00000 0.00000 0.00000 0.00000 2.05521 A83 2.14905 0.00000 0.00000 -0.00000 -0.00000 2.14905 A84 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 A85 3.14239 -0.00000 0.00000 -0.00000 -0.00000 3.14239 D1 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D2 3.12117 0.00000 0.00000 0.00001 0.00001 3.12118 D3 0.00725 0.00000 0.00000 -0.00000 -0.00000 0.00725 D4 -3.11190 -0.00000 0.00000 -0.00000 -0.00000 -3.11191 D5 1.22208 0.00000 0.00000 0.00001 0.00001 1.22209 D6 -0.89884 0.00000 0.00000 0.00001 0.00001 -0.89883 D7 -2.99643 -0.00000 0.00000 0.00001 0.00001 -2.99642 D8 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00661 D9 3.08373 -0.00000 0.00000 -0.00000 -0.00000 3.08372 D10 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 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0.00000 0.00000 -1.03971 D48 -0.02297 0.00000 0.00000 0.00000 0.00000 -0.02296 D49 -3.13182 0.00000 0.00000 0.00000 0.00000 -3.13182 D50 2.04625 0.00000 0.00000 0.00000 0.00000 2.04625 D51 -1.06261 0.00000 0.00000 0.00000 0.00000 -1.06260 D52 -2.12453 0.00000 0.00000 0.00000 0.00000 -2.12453 D53 1.04980 0.00000 0.00000 0.00001 0.00001 1.04980 D54 1.01250 -0.00000 0.00000 0.00000 0.00000 1.01251 D55 3.10675 -0.00000 0.00000 0.00000 0.00000 3.10675 D56 -1.08237 -0.00000 0.00000 0.00000 0.00000 -1.08237 D57 -1.12040 0.00000 0.00000 0.00000 0.00000 -1.12039 D58 0.97385 0.00000 0.00000 0.00000 0.00000 0.97385 D59 3.06791 0.00000 0.00000 0.00000 0.00000 3.06792 D60 3.09418 0.00000 0.00000 0.00000 0.00000 3.09418 D61 -1.09476 0.00000 0.00000 0.00000 0.00000 -1.09476 D62 0.99930 0.00000 0.00000 0.00000 0.00000 0.99931 D63 2.35136 -0.00000 0.00000 -0.00002 -0.00002 2.35134 D64 -0.81221 0.00000 0.00000 -0.00001 -0.00001 -0.81223 D65 -1.79294 -0.00000 0.00000 -0.00002 -0.00002 -1.79296 D66 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0.00000 0.02546 D103 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D104 3.13583 0.00000 0.00000 0.00000 0.00000 3.13583 D105 -0.02050 -0.00000 0.00000 -0.00000 -0.00000 -0.02050 D106 3.10838 -0.00000 0.00000 -0.00000 -0.00000 3.10838 D107 -3.13041 0.00000 0.00000 -0.00000 -0.00000 -3.13041 D108 -0.00154 -0.00000 0.00000 -0.00000 -0.00000 -0.00154 D109 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14065 D110 0.00121 0.00000 0.00000 -0.00000 -0.00000 0.00121 D111 0.00507 0.00000 0.00000 -0.00000 -0.00000 0.00507 D112 -3.13437 0.00000 0.00000 0.00000 0.00000 -3.13437 D113 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D114 -0.00006 -0.00000 0.00000 0.00000 0.00000 -0.00006 D115 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D116 3.13938 -0.00000 0.00000 -0.00000 -0.00000 3.13938 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 3.14050 -0.00000 0.00000 0.00000 0.00000 3.14050 D119 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D120 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D121 3.13044 -0.00000 0.00000 -0.00000 -0.00000 3.13044 D122 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D123 -0.01003 -0.00000 0.00000 0.00000 0.00000 -0.01003 D124 -3.13907 0.00000 0.00000 0.00000 0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.216167D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963061 7.943641 6.660935 2 9 0 -2.017625 10.800389 2.891137 3 9 0 2.343914 9.541022 -0.062684 4 8 0 1.107461 8.410663 4.434437 5 7 0 1.136159 11.165361 5.059635 6 7 0 2.178852 10.894568 5.870000 7 7 0 2.712440 12.542350 4.419282 8 7 0 -0.481846 7.355698 6.489841 9 7 0 3.710813 4.230066 12.044750 10 6 0 3.096940 11.744489 5.450749 11 6 0 1.473366 12.143669 4.199513 12 6 0 -0.086393 10.390971 5.135926 13 6 0 -0.045360 9.171865 4.179306 14 6 0 -1.329332 8.305117 4.363563 15 6 0 -1.300552 7.076323 3.444780 16 6 0 -1.461623 7.858342 5.796294 17 6 0 -2.194850 7.254262 8.033333 18 6 0 -0.875564 7.013302 7.768699 19 6 0 2.937374 4.703012 11.324602 20 6 0 0.107869 6.426487 8.697197 21 6 0 -0.142412 6.376759 10.074655 22 6 0 0.779874 5.809644 10.939787 23 6 0 1.975710 5.289862 10.430400 24 6 0 2.242098 5.342171 9.058071 25 6 0 1.310307 5.908363 8.200773 26 6 0 0.057523 9.665800 2.741237 27 6 0 1.171723 9.358322 1.961509 28 6 0 1.260259 9.850197 0.668259 29 6 0 0.278751 10.647981 0.102636 30 6 0 -0.837668 10.960986 0.871641 31 6 0 -0.925920 10.468059 2.162616 32 1 0 4.074887 11.795133 5.907756 33 1 0 0.791984 12.527153 3.452281 34 1 0 0.984165 7.984355 5.301522 35 1 0 -2.195674 8.924082 4.116271 36 1 0 -2.751504 7.048862 8.935535 37 1 0 -1.056115 6.799163 10.478816 38 1 0 0.585216 5.774219 12.005609 39 1 0 3.171179 4.938519 8.671770 40 1 0 1.505897 5.946663 7.135448 41 1 0 1.964077 8.743454 2.368301 42 1 0 0.391088 11.011755 -0.911543 43 1 0 -1.638643 11.581021 0.486658 44 1 0 -0.933308 11.037685 4.900445 45 1 0 -0.173310 10.049975 6.169141 46 1 0 -0.411230 6.478187 3.653653 47 1 0 -2.187166 6.460177 3.608849 48 1 0 -1.280129 7.382865 2.396570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823509 0.000000 3 F 8.713361 5.416095 0.000000 4 O 4.663105 4.225958 4.799023 0.000000 5 N 5.454104 3.844729 5.507749 2.824900 0.000000 6 N 5.981039 5.147127 6.087370 3.062434 1.348047 7 N 7.640972 5.267178 5.406644 4.432497 2.188793 8 N 2.555656 5.212983 7.462985 2.804200 4.379151 9 N 9.344341 12.640126 13.291525 9.064861 10.174429 10 C 7.254972 5.796699 5.985003 4.013143 2.081592 11 C 6.586405 3.962735 5.069314 3.758246 1.345587 12 C 4.073118 2.989374 5.801237 2.416401 1.449184 13 C 4.022437 2.863791 4.882559 1.404818 2.478910 14 C 2.842122 2.977946 5.883184 2.440107 3.839812 15 C 3.722879 3.832673 5.626649 2.925476 5.026485 16 C 1.734703 4.171895 7.186177 2.959714 4.269369 17 C 1.717227 6.248888 9.559034 5.019420 5.935924 18 C 2.539747 6.279884 8.836570 4.123386 5.350295 19 C 8.189420 11.526203 12.386639 8.035524 9.179115 20 C 3.984813 7.573577 9.562204 4.807002 6.061862 21 C 4.697304 8.642214 10.906880 6.124624 7.050949 22 C 6.072239 9.874933 11.722789 7.013715 7.961585 23 C 6.755951 10.156432 11.327522 6.815044 8.004464 24 C 6.293456 9.271917 10.041359 5.664013 7.149834 25 C 4.977462 7.949797 9.085663 4.526361 6.126427 26 C 5.239636 2.369810 3.620100 2.354711 2.964306 27 C 6.417348 3.621561 2.346225 2.649067 3.586787 28 C 7.575193 4.072907 1.343195 4.034811 4.585766 29 C 7.799621 3.615565 2.348954 4.945387 5.057141 30 C 6.865682 2.344451 3.607177 4.793869 4.634334 31 C 5.545945 1.353885 4.062410 3.678136 3.623688 32 H 8.058163 6.870823 6.612371 4.736130 3.122827 33 H 6.738279 3.345220 4.866256 4.243777 2.134601 34 H 4.174956 4.769773 5.748637 0.974052 3.193808 35 H 2.832925 2.247928 6.200978 3.357905 4.124849 36 H 2.453405 7.151733 10.636827 6.083256 6.861639 37 H 4.418426 8.631754 11.410575 6.619103 7.296388 38 H 6.772164 10.728969 12.764228 8.034067 8.809910 39 H 7.120612 9.731439 9.907476 5.854033 7.480801 40 H 4.917791 7.347655 8.089178 3.677705 5.628545 41 H 6.583547 4.512016 2.586519 2.261295 3.714076 42 H 8.832104 4.506323 2.587884 5.988186 6.019443 43 H 7.287408 2.556273 4.508229 5.759966 5.365111 44 H 4.097845 2.295511 6.132930 3.359039 2.079503 45 H 3.530045 3.835353 6.740259 2.708675 2.046899 46 H 4.207510 4.673688 5.548237 2.578858 5.132329 47 H 3.481078 4.402419 6.595638 3.916702 5.940373 48 H 4.618608 3.531001 4.882546 3.303007 5.218970 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470696 6.433665 0.000000 9 N 9.213579 11.324248 7.629219 0.000000 10 C 1.319479 1.359539 5.757509 10.016199 0.000000 11 C 2.201929 1.320056 5.656247 11.365695 2.088284 12 C 2.433888 3.602149 3.346992 10.005368 3.473433 13 C 3.282266 4.361562 2.971120 10.019752 4.255469 14 C 4.613238 5.856037 2.478042 10.050361 5.709916 15 C 5.706746 6.850636 3.165554 10.352510 6.719645 16 C 4.741008 6.423309 1.301393 8.886039 6.000170 17 C 6.087784 8.068875 2.308038 7.753328 7.405061 18 C 5.291384 7.393426 1.381205 6.860457 6.598320 19 C 8.286338 10.449367 6.488661 1.157800 9.171151 20 C 5.678535 7.904944 2.466499 5.386240 6.910508 21 C 6.593784 8.840132 3.731545 4.830829 7.790150 22 C 7.315486 9.569804 4.876909 3.508050 8.409562 23 C 7.228502 9.448539 5.082840 2.596128 8.228991 24 C 6.402882 8.578005 4.250878 3.509153 7.398189 25 C 5.572173 7.763726 2.869473 4.832730 6.694405 26 C 3.974804 4.258986 4.436161 11.377570 4.571702 27 C 4.318641 4.307260 5.220209 11.593867 4.644895 28 C 5.384481 4.840113 6.568735 12.923453 5.462047 29 C 6.077308 5.305178 7.225928 13.985092 6.143845 30 C 5.838441 5.262104 6.684974 13.814207 6.087959 31 C 4.854504 4.757403 5.348726 12.572527 5.350186 32 H 2.099379 2.151779 6.388366 9.748101 1.080648 33 H 3.230186 2.150226 6.131343 12.296005 3.149486 34 H 3.196839 4.953847 1.989096 8.185379 4.315634 35 H 5.108313 6.105183 3.321276 10.944458 6.143883 36 H 6.963862 8.968257 3.350659 7.705477 8.270245 37 H 6.962653 9.159922 4.068346 5.637022 8.184472 38 H 8.148825 10.386773 5.836385 3.486445 9.215155 39 H 6.656511 8.724239 4.893685 3.488569 7.530054 40 H 5.151309 7.234390 2.520577 5.648859 6.243750 41 H 4.115254 4.381573 4.989539 10.819215 4.448716 42 H 7.014211 6.012411 8.301160 14.995914 6.952503 43 H 6.635123 5.943198 7.431672 14.705193 6.862555 44 H 3.262830 3.973287 4.035719 10.906541 4.128596 45 H 2.517040 4.195413 2.730783 9.136768 3.752599 46 H 5.578991 6.864225 2.969676 9.615395 6.578051 47 H 6.621083 7.852119 3.465572 10.532046 7.696644 48 H 6.030035 6.830246 4.170476 11.310925 6.892787 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337448 1.550170 0.000000 14 C 4.755682 2.547985 1.560059 0.000000 15 C 5.825998 3.914211 2.550751 1.534577 0.000000 16 C 5.433958 2.956611 2.519085 1.506595 2.483368 17 C 7.215282 4.762300 4.811552 3.914158 4.678274 18 C 6.676618 4.354645 4.269938 3.670102 4.345212 19 C 10.405460 8.932847 8.939944 8.923901 9.256577 20 C 7.401346 5.332684 5.288848 4.937123 5.476662 21 C 8.389594 6.364596 6.525119 6.143608 6.766530 22 C 9.275349 7.444715 7.595370 7.343219 7.880849 23 C 9.276366 7.635773 7.630913 7.538009 7.919863 24 C 8.393861 6.804077 6.610700 6.600952 6.860517 25 C 7.410514 5.606945 5.353547 5.237967 5.549791 26 C 3.204843 2.506216 1.524008 2.531158 3.007446 27 C 3.585779 3.567372 2.536667 3.624138 3.676922 28 C 4.216063 4.697442 3.806866 4.769541 4.686278 29 C 4.522012 5.053058 4.347782 5.121566 5.140123 30 C 4.220705 4.367317 3.843092 4.414622 4.682511 31 C 3.565556 3.090521 2.553927 3.112109 3.645294 32 H 3.131690 4.459109 5.181265 6.615915 7.564970 33 H 1.081526 2.858231 3.533790 4.812068 5.838692 34 H 4.330546 2.639188 1.931183 2.516927 3.080900 35 H 4.882062 2.764150 2.165461 1.093078 2.160176 36 H 8.138581 5.719225 5.869589 4.950120 5.679297 37 H 8.625061 6.510600 6.806994 6.303877 7.043737 38 H 10.114042 8.304096 8.555270 8.274770 8.862246 39 H 8.648574 7.269332 6.960572 7.081612 7.203333 40 H 6.857380 5.126924 4.641885 4.613478 4.772140 41 H 3.893019 3.818179 2.738816 3.875532 3.820463 42 H 5.345601 6.097971 5.430693 6.173530 6.109568 43 H 4.877137 5.043946 4.688095 5.085038 5.399731 44 H 2.739815 1.091309 2.188556 2.812829 4.236298 45 H 3.312783 1.091497 2.178737 2.764241 4.187533 46 H 5.995612 4.196729 2.768767 2.164384 1.091919 47 H 6.786049 4.711300 3.502286 2.170087 1.092080 48 H 5.787711 4.240022 2.811285 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737537 6.609164 5.702664 0.000000 20 C 3.595658 2.535438 1.474314 4.228442 0.000000 21 C 4.715908 3.024816 2.502026 3.721408 1.400894 22 C 5.973023 4.402656 3.774264 2.455101 2.421011 23 C 6.315639 5.195996 4.264348 1.438328 2.790114 24 C 5.539662 4.938896 3.764967 2.455422 2.420930 25 C 4.155422 3.758405 2.487088 3.722704 1.400266 26 C 3.861098 6.236584 5.760362 10.324580 6.780055 27 C 4.887742 7.254511 6.588927 10.604572 7.422731 28 C 6.137823 8.539378 7.938890 11.952568 8.804183 29 C 6.574856 8.973962 8.562235 12.974724 9.576883 30 C 5.853880 8.177504 7.947015 12.754512 9.093681 31 C 4.505687 6.812047 6.585290 11.493598 7.752662 32 H 6.794386 8.027901 7.129936 8.996351 7.234678 33 H 5.689546 7.596749 7.198246 11.304571 8.074360 34 H 2.498511 4.254641 3.238596 7.131602 3.837377 35 H 2.120639 4.258131 4.328280 9.804369 5.703436 36 H 3.489110 1.079825 2.209507 6.601059 2.936012 37 H 4.817916 2.735731 2.724553 4.588808 2.160536 38 H 6.862122 5.069347 4.649797 2.672808 3.405717 39 H 6.185191 5.879161 4.636420 2.673509 3.405666 40 H 3.775450 4.026356 2.685159 4.598348 2.150296 41 H 4.926457 7.183798 6.342025 9.873591 6.990620 42 H 7.640133 10.040749 9.640469 14.000252 10.650483 43 H 6.487057 8.716795 8.629859 13.627471 9.850506 44 H 3.345128 5.071565 4.942254 9.817335 6.063211 45 H 2.569440 3.921460 3.503303 8.052648 4.427166 46 H 2.756640 4.792201 4.175591 8.556159 5.070451 47 H 2.695588 4.495185 4.396658 9.427693 5.582079 48 H 3.437607 5.711948 5.400002 10.231261 6.522201 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791004 2.428474 1.398923 0.000000 25 C 2.416862 2.791649 2.407601 1.387000 0.000000 26 C 8.039700 9.088892 9.052707 7.960435 6.744948 27 C 8.742986 9.662098 9.429786 8.224133 7.130907 28 C 10.124848 11.048128 10.798515 9.574719 8.501725 29 C 10.856421 11.878741 11.758053 10.592741 9.439699 30 C 10.305046 11.424549 11.465017 10.395848 9.157454 31 C 8.941643 10.082128 10.177889 9.157421 7.889922 32 H 8.031652 8.485548 8.196304 7.411093 6.896005 33 H 9.086049 10.059216 10.122931 9.227767 8.162427 34 H 5.161041 6.046581 5.877827 4.761848 3.580750 35 H 6.797580 8.069324 8.395012 7.546211 6.170058 36 H 2.925180 4.245387 5.260727 5.278623 4.282396 37 H 1.084723 2.136001 3.387078 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408798 3.875633 39 H 3.875114 3.408974 2.155312 1.084138 2.150646 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332253 9.136736 8.770682 7.509929 6.517889 42 H 11.935844 12.948635 12.801983 11.617384 10.484459 43 H 11.011482 12.183018 12.309355 11.289487 10.019128 44 H 7.008723 8.169520 8.490009 7.733559 6.498917 45 H 5.361577 6.453529 6.740570 6.028559 4.845782 46 H 6.427428 7.413058 7.282438 6.126861 4.895374 47 H 6.781934 7.935312 8.076678 7.110720 5.798498 48 H 7.826854 8.927777 8.917599 7.806799 6.524821 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540769 5.471680 6.257575 7.030365 7.084593 33 H 3.038480 3.522513 3.890522 3.874896 3.430503 34 H 3.200153 3.616441 5.002471 5.883955 5.639436 35 H 2.741853 4.021308 4.968898 5.020345 4.064575 36 H 7.287546 8.328406 9.606747 10.007808 9.164817 37 H 8.326339 9.168265 10.531925 11.147214 10.472168 38 H 10.062378 10.680530 12.066681 12.865778 12.364966 39 H 8.198369 8.280101 9.582921 10.695520 10.638748 40 H 5.936233 6.206507 7.557940 8.548025 8.358888 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166664 1.083613 44 H 2.743354 3.986070 4.912562 4.963862 4.030668 45 H 3.457080 4.471204 5.688123 6.112647 5.416163 46 H 3.348598 3.696521 4.803843 5.520234 5.293101 47 H 4.008416 4.732347 5.658979 5.992660 5.437897 48 H 2.668314 3.178566 3.940604 4.284066 3.914604 31 32 33 34 35 31 C 0.000000 32 H 6.387118 0.000000 33 H 2.975617 4.164453 0.000000 34 H 4.435080 4.943896 4.908527 0.000000 35 H 2.795157 7.125468 4.727484 3.521261 0.000000 36 H 7.803595 8.848398 8.522562 5.294943 5.201030 37 H 9.090486 8.495969 9.251894 5.689623 6.804106 38 H 11.009095 9.252730 10.899738 7.070266 8.938493 39 H 9.472650 7.447792 9.512675 5.041698 8.089524 40 H 7.147434 6.504732 7.574843 2.790642 5.628684 41 H 3.371744 5.127963 4.106726 3.184374 4.515701 42 H 3.388299 7.790180 4.636821 6.936790 6.027323 43 H 2.134360 7.878996 3.949434 6.557288 4.532515 44 H 2.796468 5.164341 2.700430 3.627725 2.583760 45 H 4.097982 4.600117 3.801254 2.521765 3.093844 46 H 4.290359 7.312739 6.170759 2.632707 3.062786 47 H 4.443585 8.541665 6.760773 3.904562 2.515627 48 H 3.114262 7.776422 5.645519 3.731965 2.484139 36 37 38 39 40 36 H 0.000000 37 H 2.306167 0.000000 38 H 4.709964 2.464868 0.000000 39 H 6.292955 4.959580 4.301173 0.000000 40 H 4.751906 4.297531 4.959421 2.479879 0.000000 41 H 8.260563 8.870303 10.178179 7.461121 5.545959 42 H 11.070021 12.230315 13.939953 11.681309 9.573506 43 H 9.652070 11.092733 13.090100 11.586771 9.265016 44 H 5.958062 7.007023 8.971809 8.262537 6.071529 45 H 4.827701 5.469956 7.274738 6.601192 4.537693 46 H 5.805242 6.863072 8.440596 6.354977 4.010087 47 H 5.388749 6.970699 8.869173 7.527315 5.132184 48 H 6.710781 8.106393 9.919723 8.072614 5.681689 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479965 5.961032 4.502690 0.000000 45 H 4.552121 7.167960 6.064809 1.778415 0.000000 46 H 3.525003 6.483669 6.129871 4.755637 4.375153 47 H 4.897462 6.913624 6.022624 4.918735 4.847408 48 H 3.518078 5.187044 4.626101 4.443803 4.750876 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775862 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361364 0.0722607 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9205633286 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000020 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 2560 2489. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2008. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2254 854. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000086 -0.000003325 -0.000001560 2 9 -0.000001064 -0.000001458 -0.000000320 3 9 0.000001291 0.000003436 0.000001167 4 8 0.000000513 0.000001032 0.000000248 5 7 -0.000002343 0.000000785 0.000001262 6 7 -0.000002306 0.000001574 0.000001442 7 7 -0.000003336 0.000002643 0.000002418 8 7 0.000000555 -0.000000881 -0.000000727 9 7 0.000001159 0.000001171 0.000000097 10 6 -0.000002968 0.000002463 0.000001824 11 6 -0.000002643 0.000001319 0.000001318 12 6 -0.000001526 -0.000000217 0.000000396 13 6 -0.000000115 -0.000000100 0.000000095 14 6 0.000000673 -0.000001240 -0.000000697 15 6 0.000002138 -0.000000910 -0.000001086 16 6 0.000000497 -0.000001849 -0.000000916 17 6 0.000000010 -0.000003119 -0.000001396 18 6 0.000000526 -0.000001748 -0.000000969 19 6 0.000001291 0.000000677 0.000000199 20 6 0.000000625 -0.000001133 -0.000000645 21 6 0.000000052 -0.000001748 -0.000000863 22 6 0.000000131 -0.000001079 -0.000000585 23 6 0.000000878 0.000000068 -0.000000324 24 6 0.000001381 0.000000749 -0.000000274 25 6 0.000001287 0.000000112 -0.000000325 26 6 0.000000057 0.000000574 0.000000270 27 6 0.000000769 0.000001749 0.000000551 28 6 0.000000828 0.000002245 0.000000654 29 6 0.000000235 0.000001476 0.000000609 30 6 -0.000000321 0.000000220 0.000000229 31 6 -0.000000464 -0.000000119 -0.000000059 32 1 -0.000003222 0.000003308 0.000002490 33 1 -0.000002893 0.000001016 0.000001296 34 1 0.000000613 0.000000628 0.000000166 35 1 0.000000193 -0.000001925 -0.000000935 36 1 -0.000000104 -0.000003899 -0.000001684 37 1 -0.000000482 -0.000002717 -0.000001067 38 1 -0.000000170 -0.000001660 -0.000000649 39 1 0.000001968 0.000001653 0.000000159 40 1 0.000001655 0.000000572 -0.000000253 41 1 0.000001093 0.000002383 0.000000763 42 1 0.000000358 0.000001870 0.000000747 43 1 -0.000000750 -0.000000404 0.000000076 44 1 -0.000002092 -0.000001002 0.000000197 45 1 -0.000001683 -0.000000638 0.000000231 46 1 0.000002619 -0.000000157 -0.000000907 47 1 0.000002675 -0.000001786 -0.000001644 48 1 0.000002327 -0.000000609 -0.000001019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003899 RMS 0.000001444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000044 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= -5.73D-11 DEPred=-1.22D-11 R= 4.71D+00 Trust test= 4.71D+00 RLast= 8.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04585 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-3.42474081D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21330455D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001362 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 -0.00000 0.00000 0.00000 0.00000 3.27811 R2 3.24509 0.00000 0.00000 0.00000 0.00000 3.24509 R3 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R4 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 0.00000 0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 0.00000 0.00000 0.00000 0.00000 1.84069 R7 2.54744 -0.00000 0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 0.00000 0.00000 0.00000 0.00000 2.54279 R9 2.73856 -0.00000 0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 -0.00000 0.00000 0.00000 0.00000 2.49345 R11 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 -0.00000 0.00000 -0.00000 -0.00000 2.45928 R14 2.61010 0.00000 0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 -0.00000 0.00000 -0.00000 -0.00000 2.18792 R16 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 R17 2.04379 0.00000 0.00000 0.00000 0.00000 2.04379 R18 2.92940 0.00000 0.00000 0.00000 0.00000 2.92940 R19 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 R20 2.06263 -0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.94809 0.00000 0.00000 -0.00000 -0.00000 2.94808 R22 2.87996 0.00000 0.00000 0.00000 0.00000 2.87996 R23 2.89993 0.00000 0.00000 0.00000 0.00000 2.89993 R24 2.84705 -0.00000 0.00000 0.00000 0.00000 2.84705 R25 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 R26 2.06343 -0.00000 0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58320 0.00000 0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R31 2.78605 0.00000 0.00000 -0.00000 -0.00000 2.78605 R32 2.71805 0.00000 0.00000 0.00000 0.00000 2.71805 R33 2.64731 -0.00000 0.00000 -0.00000 -0.00000 2.64731 R34 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R35 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04983 -0.00000 0.00000 0.00000 0.00000 2.04983 R37 2.64540 0.00000 0.00000 0.00000 0.00000 2.64540 R38 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R39 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R40 2.62105 -0.00000 0.00000 -0.00000 -0.00000 2.62105 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63477 0.00000 0.00000 0.00000 0.00000 2.63477 R44 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R45 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R46 2.04525 0.00000 0.00000 0.00000 0.00000 2.04525 R47 2.61831 -0.00000 0.00000 -0.00000 -0.00000 2.61831 R48 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61670 -0.00000 0.00000 -0.00000 -0.00000 2.61669 R51 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 A1 1.56220 0.00000 0.00000 0.00000 0.00000 1.56221 A2 1.87019 0.00000 0.00000 0.00000 0.00000 1.87019 A3 1.91396 -0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11009 0.00000 0.00000 0.00000 0.00000 2.11010 A5 2.25696 -0.00000 0.00000 -0.00000 -0.00000 2.25696 A6 1.79034 -0.00000 0.00000 -0.00000 -0.00000 1.79034 A7 1.78701 -0.00000 0.00000 -0.00000 -0.00000 1.78701 A8 1.95474 0.00000 0.00000 -0.00000 -0.00000 1.95474 A9 2.00678 0.00000 0.00000 0.00000 0.00000 2.00678 A10 2.12408 -0.00000 0.00000 -0.00000 -0.00000 2.12408 A11 2.15231 -0.00000 0.00000 0.00000 0.00000 2.15231 A12 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A13 2.14307 0.00000 0.00000 -0.00000 -0.00000 2.14307 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94488 -0.00000 0.00000 0.00000 0.00000 1.94488 A16 1.90357 -0.00000 0.00000 -0.00000 -0.00000 1.90357 A17 1.85871 0.00000 0.00000 0.00000 0.00000 1.85871 A18 1.93203 0.00000 0.00000 -0.00000 -0.00000 1.93203 A19 1.91832 0.00000 0.00000 0.00000 0.00000 1.91832 A20 1.90455 -0.00000 0.00000 -0.00000 -0.00000 1.90455 A21 1.91323 -0.00000 0.00000 0.00000 0.00000 1.91323 A22 1.93146 0.00000 0.00000 0.00000 0.00000 1.93146 A23 1.86668 -0.00000 0.00000 -0.00000 -0.00000 1.86668 A24 1.92012 0.00000 0.00000 0.00000 0.00000 1.92012 A25 1.90626 0.00000 0.00000 -0.00000 -0.00000 1.90626 A26 1.92525 -0.00000 0.00000 -0.00000 -0.00000 1.92525 A27 1.93770 -0.00000 0.00000 -0.00000 -0.00000 1.93770 A28 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A29 1.88702 -0.00000 0.00000 -0.00000 -0.00000 1.88702 A30 1.91087 -0.00000 0.00000 -0.00000 -0.00000 1.91087 A31 1.91011 0.00000 0.00000 -0.00000 -0.00000 1.91011 A32 1.88964 -0.00000 0.00000 -0.00000 -0.00000 1.88964 A33 1.91705 -0.00000 0.00000 -0.00000 -0.00000 1.91705 A34 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A35 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A36 1.90015 -0.00000 0.00000 0.00000 0.00000 1.90015 A37 1.89871 -0.00000 0.00000 -0.00000 -0.00000 1.89871 A38 1.89408 -0.00000 0.00000 -0.00000 -0.00000 1.89408 A39 1.98777 0.00000 0.00000 0.00000 0.00000 1.98777 A40 2.13580 -0.00000 0.00000 -0.00000 -0.00000 2.13580 A41 2.15943 0.00000 0.00000 0.00000 0.00000 2.15943 A42 1.92602 -0.00000 0.00000 -0.00000 -0.00000 1.92602 A43 2.11003 0.00000 0.00000 0.00000 0.00000 2.11004 A44 2.24687 0.00000 0.00000 -0.00000 -0.00000 2.24687 A45 1.99397 -0.00000 0.00000 0.00000 0.00000 1.99397 A46 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A47 2.20436 -0.00000 0.00000 -0.00000 -0.00000 2.20435 A48 2.11087 -0.00000 0.00000 -0.00000 -0.00000 2.11087 A49 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A50 2.08159 0.00000 0.00000 0.00000 0.00000 2.08159 A51 2.10532 0.00000 0.00000 -0.00000 -0.00000 2.10532 A52 2.09789 0.00000 0.00000 -0.00000 -0.00000 2.09789 A53 2.07982 -0.00000 0.00000 0.00000 0.00000 2.07982 A54 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A55 2.10323 0.00000 0.00000 0.00000 0.00000 2.10323 A56 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A57 2.09026 0.00000 0.00000 0.00000 0.00000 2.09026 A58 2.09188 0.00000 0.00000 -0.00000 -0.00000 2.09188 A59 2.10104 -0.00000 0.00000 0.00000 0.00000 2.10104 A60 2.08712 0.00000 0.00000 -0.00000 -0.00000 2.08712 A61 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A62 2.10304 0.00000 0.00000 0.00000 0.00000 2.10304 A63 2.10460 0.00000 0.00000 -0.00000 -0.00000 2.10460 A64 2.08331 -0.00000 0.00000 -0.00000 -0.00000 2.08331 A65 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 A66 2.10619 -0.00000 0.00000 -0.00000 -0.00000 2.10619 A67 2.12969 0.00000 0.00000 0.00000 0.00000 2.12969 A68 2.04686 -0.00000 0.00000 -0.00000 -0.00000 2.04686 A69 2.08798 -0.00000 0.00000 0.00000 0.00000 2.08798 A70 2.09456 -0.00000 0.00000 -0.00000 -0.00000 2.09456 A71 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A72 2.06855 -0.00000 0.00000 -0.00000 -0.00000 2.06855 A73 2.07361 0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.14102 -0.00000 0.00000 -0.00000 -0.00000 2.14102 A75 2.06273 0.00000 0.00000 0.00000 0.00000 2.06273 A76 2.09680 -0.00000 0.00000 -0.00000 -0.00000 2.09680 A77 2.12366 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0.00000 0.00000 0.00000 0.00000 -0.00021 D121 3.13044 0.00000 0.00000 0.00000 0.00000 3.13044 D122 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D123 -0.01003 0.00000 0.00000 0.00000 0.00000 -0.01003 D124 -3.13907 -0.00000 0.00000 -0.00000 -0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-9.842427D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963063 7.943624 6.660931 2 9 0 -2.017623 10.800387 2.891137 3 9 0 2.343918 9.541022 -0.062680 4 8 0 1.107464 8.410665 4.434440 5 7 0 1.136159 11.165369 5.059630 6 7 0 2.178862 10.894575 5.869982 7 7 0 2.712425 12.542373 4.419272 8 7 0 -0.481842 7.355703 6.489846 9 7 0 3.710804 4.230050 12.044754 10 6 0 3.096942 11.744504 5.450727 11 6 0 1.473353 12.143684 4.199511 12 6 0 -0.086389 10.390974 5.135929 13 6 0 -0.045356 9.171866 4.179310 14 6 0 -1.329329 8.305120 4.363566 15 6 0 -1.300551 7.076327 3.444780 16 6 0 -1.461621 7.858342 5.796296 17 6 0 -2.194853 7.254244 8.033329 18 6 0 -0.875564 7.013298 7.768700 19 6 0 2.937367 4.703001 11.324606 20 6 0 0.107869 6.426484 8.697199 21 6 0 -0.142406 6.376773 10.074659 22 6 0 0.779878 5.809655 10.939792 23 6 0 1.975706 5.289856 10.430403 24 6 0 2.242088 5.342150 9.058072 25 6 0 1.310299 5.908344 8.200774 26 6 0 0.057527 9.665802 2.741240 27 6 0 1.171728 9.358324 1.961513 28 6 0 1.260263 9.850197 0.668262 29 6 0 0.278753 10.647977 0.102637 30 6 0 -0.837666 10.960982 0.871642 31 6 0 -0.925917 10.468058 2.162618 32 1 0 4.074893 11.795150 5.907726 33 1 0 0.791960 12.527170 3.452289 34 1 0 0.984171 7.984361 5.301527 35 1 0 -2.195670 8.924087 4.116275 36 1 0 -2.751509 7.048831 8.935527 37 1 0 -1.056103 6.799191 10.478820 38 1 0 0.585225 5.774242 12.005615 39 1 0 3.171163 4.938484 8.671770 40 1 0 1.505884 5.946632 7.135448 41 1 0 1.964083 8.743458 2.368307 42 1 0 0.391090 11.011749 -0.911543 43 1 0 -1.638642 11.581015 0.486657 44 1 0 -0.933307 11.037684 4.900450 45 1 0 -0.173300 10.049979 6.169145 46 1 0 -0.411229 6.478191 3.653650 47 1 0 -2.187165 6.460182 3.608850 48 1 0 -1.280130 7.382871 2.396571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823514 0.000000 3 F 8.713362 5.416095 0.000000 4 O 4.663109 4.225959 4.799022 0.000000 5 N 5.454120 3.844726 5.507745 2.824904 0.000000 6 N 5.981063 5.147123 6.087350 3.062431 1.348047 7 N 7.640988 5.267169 5.406644 4.432509 2.188793 8 N 2.555656 5.212981 7.462984 2.804199 4.379155 9 N 9.344340 12.640130 13.291529 9.064866 10.174448 10 C 7.254994 5.796691 5.984985 4.013147 2.081592 11 C 6.586416 3.962727 5.069320 3.758258 1.345588 12 C 4.073132 2.989377 5.801237 2.416402 1.449184 13 C 4.022442 2.863792 4.882559 1.404818 2.478910 14 C 2.842121 2.977944 5.883184 2.440107 3.839812 15 C 3.722872 3.832666 5.626647 2.925478 5.026486 16 C 1.734703 4.171896 7.186177 2.959715 4.269375 17 C 1.717227 6.248894 9.559036 5.019424 5.935943 18 C 2.539747 6.279885 8.836570 4.123388 5.350307 19 C 8.189419 11.526207 12.386642 8.035528 9.179132 20 C 3.984812 7.573579 9.562204 4.807003 6.061874 21 C 4.697305 8.642210 10.906875 6.124620 7.050950 22 C 6.072239 9.874931 11.722786 7.013713 7.961589 23 C 6.755950 10.156435 11.327524 6.815047 8.004480 24 C 6.293454 9.271924 10.041366 5.664021 7.149860 25 C 4.977460 7.949804 9.085669 4.526370 6.126453 26 C 5.239640 2.369810 3.620101 2.354710 2.964301 27 C 6.417351 3.621561 2.346225 2.649066 3.586782 28 C 7.575195 4.072908 1.343195 4.034811 4.585760 29 C 7.799623 3.615565 2.348954 4.945386 5.057135 30 C 6.865685 2.344451 3.607177 4.793869 4.634329 31 C 5.545949 1.353885 4.062410 3.678136 3.623683 32 H 8.058188 6.870816 6.612346 4.736132 3.122827 33 H 6.738284 3.345210 4.866278 4.243793 2.134601 34 H 4.174961 4.769775 5.748637 0.974052 3.193811 35 H 2.832926 2.247925 6.200979 3.357905 4.124845 36 H 2.453406 7.151741 10.636829 6.083260 6.861663 37 H 4.418428 8.631745 11.410566 6.619094 7.296379 38 H 6.772165 10.728964 12.764223 8.034062 8.809908 39 H 7.120609 9.731450 9.907488 5.854047 7.480835 40 H 4.917787 7.347667 8.089189 3.677722 5.628582 41 H 6.583550 4.512016 2.586519 2.261294 3.714072 42 H 8.832106 4.506323 2.587884 5.988185 6.019438 43 H 7.287411 2.556273 4.508229 5.759966 5.365106 44 H 4.097854 2.295515 6.132933 3.359039 2.079503 45 H 3.530066 3.835358 6.740257 2.708673 2.046900 46 H 4.207504 4.673682 5.548232 2.578859 5.132331 47 H 3.481066 4.402413 6.595637 3.916703 5.940373 48 H 4.618601 3.530992 4.882546 3.303010 5.218968 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470704 6.433674 0.000000 9 N 9.213606 11.324285 7.629220 0.000000 10 C 1.319479 1.359539 5.757520 10.016239 0.000000 11 C 2.201929 1.320056 5.656252 11.365722 2.088283 12 C 2.433889 3.602149 3.346990 10.005374 3.473433 13 C 3.282262 4.361565 2.971119 10.019755 4.255467 14 C 4.613239 5.856038 2.478042 10.050362 5.709917 15 C 5.706745 6.850640 3.165558 10.352513 6.719646 16 C 4.741019 6.423317 1.301393 8.886040 6.000180 17 C 6.087813 8.068897 2.308038 7.753326 7.405090 18 C 5.291404 7.393443 1.381205 6.860457 6.598341 19 C 8.286365 10.449401 6.488661 1.157800 9.171187 20 C 5.678556 7.904965 2.466499 5.386240 6.910533 21 C 6.593795 8.840141 3.731542 4.830830 7.790164 22 C 7.315500 9.569817 4.876907 3.508051 8.409581 23 C 7.228526 9.448569 5.082840 2.596128 8.229024 24 C 6.402917 8.578047 4.250880 3.509153 7.398233 25 C 5.572207 7.763765 2.869476 4.832730 6.694447 26 C 3.974792 4.258983 4.436160 11.377574 4.571692 27 C 4.318624 4.307260 5.220209 11.593871 4.644881 28 C 5.384463 4.840110 6.568734 12.923458 5.462030 29 C 6.077293 5.305170 7.225926 13.985096 6.143828 30 C 5.838430 5.262093 6.684973 13.814212 6.087945 31 C 4.854495 4.757395 5.348725 12.572531 5.350175 32 H 2.099379 2.151779 6.388379 9.748149 1.080648 33 H 3.230186 2.150226 6.131345 12.296028 3.149486 34 H 3.196838 4.953858 1.989097 8.185382 4.315639 35 H 5.108311 6.105178 3.321275 10.944459 6.143880 36 H 6.963898 8.968285 3.350659 7.705473 8.270281 37 H 6.962655 9.159917 4.068341 5.637024 8.184475 38 H 8.148833 10.386779 5.836383 3.486446 9.215167 39 H 6.656553 8.724294 4.893689 3.488568 7.530109 40 H 5.151354 7.234442 2.520583 5.648859 6.243803 41 H 4.115235 4.381578 4.989539 10.819219 4.448703 42 H 7.014196 6.012403 8.301159 14.995918 6.952485 43 H 6.635113 5.943185 7.431670 14.705198 6.862541 44 H 3.262832 3.973284 4.035713 10.906545 4.128596 45 H 2.517044 4.195413 2.730782 9.136773 3.752602 46 H 5.578991 6.864233 2.969683 9.615400 6.578055 47 H 6.621084 7.852122 3.465577 10.532046 7.696646 48 H 6.030031 6.830247 4.170480 11.310930 6.892784 11 12 13 14 15 11 C 0.000000 12 C 2.526196 0.000000 13 C 3.337452 1.550170 0.000000 14 C 4.755682 2.547985 1.560059 0.000000 15 C 5.825999 3.914212 2.550751 1.534577 0.000000 16 C 5.433963 2.956614 2.519086 1.506595 2.483368 17 C 7.215298 4.762312 4.811557 3.914158 4.678270 18 C 6.676630 4.354650 4.269940 3.670102 4.345212 19 C 10.405483 8.932853 8.939947 8.923902 9.256581 20 C 7.401359 5.332688 5.288849 4.937123 5.476664 21 C 8.389596 6.364590 6.525114 6.143606 6.766533 22 C 9.275355 7.444711 7.595367 7.343218 7.880853 23 C 9.276386 7.635778 7.630915 7.538010 7.919866 24 C 8.393893 6.804090 6.610708 6.600955 6.860519 25 C 7.410544 5.606958 5.353555 5.237970 5.549793 26 C 3.204843 2.506216 1.524008 2.531158 3.007444 27 C 3.585783 3.567371 2.536667 3.624138 3.676922 28 C 4.216066 4.697442 3.806866 4.769541 4.686275 29 C 4.522011 5.053059 4.347782 5.121565 5.140118 30 C 4.220700 4.367319 3.843092 4.414620 4.682504 31 C 3.565551 3.090522 2.553928 3.112108 3.645289 32 H 3.131690 4.459109 5.181263 6.615916 7.564971 33 H 1.081526 2.858230 3.533797 4.812068 5.838694 34 H 4.330555 2.639187 1.931183 2.516931 3.080908 35 H 4.882056 2.764148 2.165461 1.093078 2.160175 36 H 8.138601 5.719242 5.869595 4.950120 5.679290 37 H 8.625050 6.510587 6.806984 6.303873 7.043740 38 H 10.114041 8.304087 8.555264 8.274767 8.862250 39 H 8.648617 7.269351 6.960584 7.081616 7.203335 40 H 6.857422 5.126947 4.641900 4.613483 4.772140 41 H 3.893027 3.818177 2.738815 3.875534 3.820466 42 H 5.345600 6.097972 5.430694 6.173528 6.109562 43 H 4.877129 5.043948 4.688095 5.085035 5.399723 44 H 2.739811 1.091309 2.188556 2.812825 4.236295 45 H 3.312782 1.091497 2.178737 2.764245 4.187537 46 H 5.995617 4.196729 2.768766 2.164384 1.091919 47 H 6.786050 4.711301 3.502286 2.170087 1.092080 48 H 5.787711 4.240021 2.811286 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737537 6.609163 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715906 3.024818 2.502026 3.721409 1.400894 22 C 5.973021 4.402657 3.774264 2.455102 2.421011 23 C 6.315639 5.195994 4.264347 1.438328 2.790114 24 C 5.539663 4.938892 3.764966 2.455422 2.420930 25 C 4.155424 3.758401 2.487088 3.722705 1.400266 26 C 3.861099 6.236588 5.760363 10.324584 6.780056 27 C 4.887743 7.254513 6.588927 10.604575 7.422731 28 C 6.137823 8.539380 7.938890 11.952572 8.804184 29 C 6.574855 8.973964 8.562235 12.974728 9.576884 30 C 5.853880 8.177507 7.947016 12.754515 9.093682 31 C 4.505687 6.812052 6.585291 11.493602 7.752663 32 H 6.794399 8.027934 7.129962 8.996395 7.234709 33 H 5.689548 7.596758 7.198252 11.304591 8.074369 34 H 2.498515 4.254646 3.238598 7.131604 3.837379 35 H 2.120639 4.258131 4.328279 9.804370 5.703435 36 H 3.489110 1.079825 2.209507 6.601055 2.936011 37 H 4.817912 2.735736 2.724553 4.588809 2.160536 38 H 6.862120 5.069349 4.649797 2.672808 3.405716 39 H 6.185193 5.879157 4.636419 2.673509 3.405666 40 H 3.775453 4.026350 2.685158 4.598349 2.150295 41 H 4.926458 7.183800 6.342026 9.873594 6.990620 42 H 7.640132 10.040751 9.640469 14.000256 10.650483 43 H 6.487056 8.716798 8.629859 13.627475 9.850507 44 H 3.345127 5.071572 4.942254 9.817337 6.063210 45 H 2.569447 3.921479 3.503310 8.052652 4.427169 46 H 2.756641 4.792197 4.175593 8.556165 5.070456 47 H 2.695587 4.495176 4.396656 9.427694 5.582080 48 H 3.437607 5.711944 5.400003 10.231266 6.522203 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428474 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039696 9.088889 9.052709 7.960442 6.744956 27 C 8.742982 9.662095 9.429789 8.224140 7.130914 28 C 10.124844 11.048125 10.798517 9.574727 8.501732 29 C 10.856417 11.878738 11.758056 10.592748 9.439705 30 C 10.305042 11.424546 11.465019 10.395855 9.157460 31 C 8.941639 10.082125 10.177892 9.157428 7.889929 32 H 8.031672 8.485573 8.196344 7.411145 6.896052 33 H 9.086045 10.059217 10.122947 9.227795 8.162453 34 H 5.161037 6.046578 5.877829 4.761855 3.580759 35 H 6.797576 8.069321 8.395012 7.546213 6.170061 36 H 2.925184 4.245389 5.260724 5.278617 4.282389 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875633 39 H 3.875114 3.408974 2.155312 1.084138 2.150646 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332248 9.136733 8.770684 7.509936 6.517896 42 H 11.935839 12.948632 12.801985 11.617391 10.484465 43 H 11.011478 12.183015 12.309357 11.289493 10.019134 44 H 7.008713 8.169513 8.490010 7.733568 6.498926 45 H 5.361571 6.453524 6.740573 6.028570 4.845795 46 H 6.427434 7.413065 7.282443 6.126864 4.895377 47 H 6.781938 7.935316 8.076679 7.110718 5.798495 48 H 7.826857 8.927781 8.917603 7.806803 6.524824 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540757 5.471661 6.257553 7.030344 7.084576 33 H 3.038488 3.522530 3.890540 3.874908 3.430505 34 H 3.200153 3.616441 5.002471 5.883955 5.639437 35 H 2.741853 4.021309 4.968899 5.020345 4.064574 36 H 7.287551 8.328410 9.606750 10.007811 9.164822 37 H 8.326330 9.168255 10.531916 11.147205 10.472158 38 H 10.062373 10.680525 12.066676 12.865773 12.364961 39 H 8.198381 8.280114 9.582933 10.695532 10.638759 40 H 5.936246 6.206521 7.557952 8.548036 8.358899 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166665 1.083613 44 H 2.743356 3.986072 4.912565 4.963867 4.030674 45 H 3.457080 4.471202 5.688122 6.112648 5.416165 46 H 3.348594 3.696518 4.803837 5.520226 5.293093 47 H 4.008415 4.732347 5.658977 5.992655 5.437891 48 H 2.668313 3.178568 3.940602 4.284060 3.914595 31 32 33 34 35 31 C 0.000000 32 H 6.387105 0.000000 33 H 2.975617 4.164453 0.000000 34 H 4.435081 4.943900 4.908538 0.000000 35 H 2.795156 7.125465 4.727475 3.521264 0.000000 36 H 7.803602 8.848439 8.522574 5.294949 5.201031 37 H 9.090476 8.495977 9.251877 5.689614 6.804100 38 H 11.009090 9.252749 10.899733 7.070260 8.938489 39 H 9.472662 7.447855 9.512715 5.041710 8.089528 40 H 7.147446 6.504788 7.574881 2.790661 5.628689 41 H 3.371744 5.127945 4.106746 3.184374 4.515703 42 H 3.388299 7.790157 4.636833 6.936790 6.027323 43 H 2.134360 7.878979 3.949431 6.557289 4.532513 44 H 2.796472 5.164341 2.700424 3.627723 2.583754 45 H 4.097985 4.600120 3.801251 2.521761 3.093847 46 H 4.290352 7.312742 6.170766 2.632715 3.062786 47 H 4.443581 8.541668 6.760773 3.904568 2.515627 48 H 3.114254 7.776418 5.645521 3.731973 2.484139 36 37 38 39 40 36 H 0.000000 37 H 2.306182 0.000000 38 H 4.709970 2.464869 0.000000 39 H 6.292947 4.959580 4.301173 0.000000 40 H 4.751897 4.297531 4.959421 2.479880 0.000000 41 H 8.260566 8.870294 10.178173 7.461134 5.545973 42 H 11.070024 12.230306 13.939948 11.681321 9.573517 43 H 9.652075 11.092723 13.090095 11.586782 9.265027 44 H 5.958074 7.007005 8.971797 8.262553 6.071547 45 H 4.827724 5.469942 7.274728 6.601208 4.537715 46 H 5.805236 6.863078 8.440603 6.354979 4.010086 47 H 5.388736 6.970704 8.869178 7.527311 5.132176 48 H 6.710774 8.106394 9.919726 8.072618 5.681691 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529593 0.000000 44 H 4.479966 5.961037 4.502696 0.000000 45 H 4.552117 7.167962 6.064813 1.778415 0.000000 46 H 3.525004 6.483660 6.129861 4.755634 4.375156 47 H 4.897465 6.913618 6.022616 4.918732 4.847413 48 H 3.518084 5.187036 4.626090 4.443800 4.750879 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361363 0.0722606 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9198575654 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000017 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2027. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3228 384. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1630 132. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 -0.000000031 -0.000003469 -0.000001492 2 9 -0.000000996 -0.000001388 -0.000000322 3 9 0.000001409 0.000003439 0.000001082 4 8 0.000000497 0.000000976 0.000000361 5 7 -0.000002130 0.000000755 0.000001058 6 7 -0.000002498 0.000001702 0.000001349 7 7 -0.000002980 0.000002308 0.000001848 8 7 0.000000680 -0.000001186 -0.000000701 9 7 0.000001235 0.000001263 0.000000166 10 6 -0.000002968 0.000002658 0.000002330 11 6 -0.000003103 0.000001461 0.000001769 12 6 -0.000001553 -0.000000307 0.000000323 13 6 -0.000000087 0.000000117 -0.000000050 14 6 0.000000676 -0.000001186 -0.000000810 15 6 0.000002185 -0.000000924 -0.000001098 16 6 0.000000578 -0.000001649 -0.000000924 17 6 0.000000177 -0.000002948 -0.000001361 18 6 0.000000326 -0.000001821 -0.000000947 19 6 0.000001096 0.000000629 -0.000000002 20 6 0.000000553 -0.000001153 -0.000000721 21 6 0.000000061 -0.000001767 -0.000000802 22 6 0.000000163 -0.000001197 -0.000000580 23 6 0.000000899 0.000000110 -0.000000261 24 6 0.000001503 0.000000719 -0.000000111 25 6 0.000001229 0.000000139 -0.000000381 26 6 0.000000126 0.000000465 0.000000111 27 6 0.000000544 0.000001817 0.000000663 28 6 0.000000734 0.000002174 0.000000894 29 6 0.000000304 0.000001507 0.000000533 30 6 -0.000000397 0.000000264 0.000000223 31 6 -0.000000353 -0.000000362 0.000000164 32 1 -0.000003169 0.000003323 0.000002481 33 1 -0.000002827 0.000001006 0.000001323 34 1 0.000000512 0.000000667 0.000000051 35 1 0.000000185 -0.000001951 -0.000000934 36 1 -0.000000059 -0.000003777 -0.000001735 37 1 -0.000000484 -0.000002747 -0.000001074 38 1 -0.000000185 -0.000001665 -0.000000690 39 1 0.000001995 0.000001710 0.000000143 40 1 0.000001703 0.000000624 -0.000000248 41 1 0.000001058 0.000002407 0.000000705 42 1 0.000000348 0.000001901 0.000000713 43 1 -0.000000765 -0.000000362 0.000000042 44 1 -0.000002071 -0.000001014 0.000000203 45 1 -0.000001710 -0.000000694 0.000000195 46 1 0.000002632 -0.000000175 -0.000000890 47 1 0.000002650 -0.000001794 -0.000001631 48 1 0.000002312 -0.000000606 -0.000000966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003777 RMS 0.000001445 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 0.000000049 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= 4.23D-11 DEPred=-9.84D-12 R=-4.30D+00 Trust test=-4.30D+00 RLast= 6.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04585 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-5.56418799D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21330452D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002094 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 -0.00000 0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 -0.00000 0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 -0.00000 0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 -0.00000 0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 -0.00000 0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 0.00000 0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R12 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 0.00000 0.00000 -0.00000 -0.00000 2.45928 R14 2.61010 -0.00000 0.00000 0.00000 0.00000 2.61010 R15 2.18792 -0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R17 2.04379 -0.00000 0.00000 0.00000 0.00000 2.04379 R18 2.92940 -0.00000 0.00000 0.00000 0.00000 2.92940 R19 2.06227 -0.00000 0.00000 -0.00000 -0.00000 2.06227 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.94808 -0.00000 0.00000 -0.00000 -0.00000 2.94808 R22 2.87996 -0.00000 0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 -0.00000 0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 0.00000 0.00000 -0.00000 -0.00000 2.84705 R25 2.06562 -0.00000 0.00000 -0.00000 -0.00000 2.06562 R26 2.06343 0.00000 0.00000 0.00000 0.00000 2.06343 R27 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R28 2.06416 -0.00000 0.00000 -0.00000 -0.00000 2.06416 R29 2.58320 -0.00000 0.00000 0.00000 0.00000 2.58320 R30 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 -0.00000 0.00000 0.00000 0.00000 2.78605 R32 2.71805 0.00000 0.00000 -0.00000 -0.00000 2.71805 R33 2.64731 0.00000 0.00000 0.00000 0.00000 2.64731 R34 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R35 2.61895 0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R37 2.64540 0.00000 0.00000 0.00000 0.00000 2.64540 R38 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 R39 2.64358 0.00000 0.00000 -0.00000 -0.00000 2.64358 R40 2.62105 0.00000 0.00000 0.00000 0.00000 2.62105 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63477 -0.00000 0.00000 -0.00000 -0.00000 2.63477 R44 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R45 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R46 2.04525 -0.00000 0.00000 -0.00000 -0.00000 2.04525 R47 2.61831 0.00000 0.00000 0.00000 0.00000 2.61831 R48 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61669 0.00000 0.00000 0.00000 0.00000 2.61670 R51 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 A1 1.56221 -0.00000 0.00000 0.00000 0.00000 1.56221 A2 1.87019 -0.00000 0.00000 -0.00000 -0.00000 1.87019 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11010 0.00000 0.00000 -0.00000 -0.00000 2.11009 A5 2.25696 0.00000 0.00000 0.00000 0.00000 2.25696 A6 1.79034 0.00000 0.00000 0.00000 0.00000 1.79034 A7 1.78701 -0.00000 0.00000 0.00000 0.00000 1.78701 A8 1.95474 -0.00000 0.00000 0.00000 0.00000 1.95474 A9 2.00678 -0.00000 0.00000 -0.00000 -0.00000 2.00678 A10 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A11 2.15231 0.00000 0.00000 -0.00000 -0.00000 2.15231 A12 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.14307 0.00000 0.00000 0.00000 0.00000 2.14307 A14 2.21343 -0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94488 0.00000 0.00000 0.00000 0.00000 1.94488 A16 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A17 1.85871 -0.00000 0.00000 -0.00000 -0.00000 1.85871 A18 1.93203 -0.00000 0.00000 0.00000 0.00000 1.93203 A19 1.91832 0.00000 0.00000 -0.00000 -0.00000 1.91832 A20 1.90455 0.00000 0.00000 -0.00000 -0.00000 1.90455 A21 1.91323 0.00000 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D121 3.13044 -0.00000 0.00000 -0.00000 -0.00000 3.13044 D122 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D123 -0.01003 -0.00000 0.00000 -0.00000 -0.00000 -0.01003 D124 -3.13907 0.00000 0.00000 0.00000 0.00000 -3.13907 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 0.000021 0.000004 NO Predicted change in Energy=-2.064545D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963061 7.943647 6.660940 2 9 0 -2.017626 10.800387 2.891131 3 9 0 2.343915 9.541014 -0.062682 4 8 0 1.107459 8.410668 4.434441 5 7 0 1.136158 11.165365 5.059635 6 7 0 2.178846 10.894576 5.870008 7 7 0 2.712447 12.542346 4.419280 8 7 0 -0.481846 7.355702 6.489843 9 7 0 3.710815 4.230054 12.044742 10 6 0 3.096939 11.744492 5.450756 11 6 0 1.473373 12.143667 4.199508 12 6 0 -0.086396 10.390978 5.135923 13 6 0 -0.045362 9.171868 4.179307 14 6 0 -1.329333 8.305121 4.363566 15 6 0 -1.300555 7.076326 3.444784 16 6 0 -1.461623 7.858348 5.796297 17 6 0 -2.194849 7.254269 8.033337 18 6 0 -0.875563 7.013306 7.768702 19 6 0 2.937375 4.703003 11.324597 20 6 0 0.107870 6.426488 8.697198 21 6 0 -0.142416 6.376746 10.074655 22 6 0 0.779870 5.809627 10.939784 23 6 0 1.975712 5.289857 10.430396 24 6 0 2.242104 5.342182 9.058069 25 6 0 1.310313 5.908376 8.200773 26 6 0 0.057522 9.665799 2.741236 27 6 0 1.171723 9.358319 1.961511 28 6 0 1.260260 9.850190 0.668258 29 6 0 0.278751 10.647972 0.102632 30 6 0 -0.837669 10.960978 0.871636 31 6 0 -0.925921 10.468056 2.162612 32 1 0 4.074883 11.795137 5.907769 33 1 0 0.791996 12.527147 3.452269 34 1 0 0.984161 7.984361 5.301526 35 1 0 -2.195676 8.924086 4.116273 36 1 0 -2.751502 7.048871 8.935540 37 1 0 -1.056124 6.799139 10.478816 38 1 0 0.585208 5.774190 12.005605 39 1 0 3.171189 4.938540 8.671767 40 1 0 1.505907 5.946688 7.135450 41 1 0 1.964077 8.743453 2.368305 42 1 0 0.391089 11.011743 -0.911548 43 1 0 -1.638643 11.581012 0.486650 44 1 0 -0.933308 11.037693 4.900438 45 1 0 -0.173316 10.049985 6.169139 46 1 0 -0.411232 6.478191 3.653657 47 1 0 -2.187168 6.460180 3.608856 48 1 0 -1.280133 7.382866 2.396574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823511 0.000000 3 F 8.713361 5.416095 0.000000 4 O 4.663103 4.225958 4.799023 0.000000 5 N 5.454103 3.844733 5.507751 2.824898 0.000000 6 N 5.981033 5.147131 6.087379 3.062437 1.348047 7 N 7.640971 5.267186 5.406644 4.432491 2.188793 8 N 2.555656 5.212984 7.462983 2.804197 4.379152 9 N 9.344342 12.640131 13.291518 9.064860 10.174435 10 C 7.254968 5.796705 5.985012 4.013142 2.081592 11 C 6.586407 3.962742 5.069310 3.758240 1.345587 12 C 4.073119 2.989374 5.801237 2.416401 1.449184 13 C 4.022436 2.863791 4.882559 1.404818 2.478910 14 C 2.842122 2.977946 5.883184 2.440106 3.839812 15 C 3.722879 3.832670 5.626648 2.925477 5.026485 16 C 1.734703 4.171897 7.186176 2.959712 4.269368 17 C 1.717227 6.248891 9.559033 5.019417 5.935923 18 C 2.539747 6.279887 8.836567 4.123384 5.350296 19 C 8.189421 11.526208 12.386633 8.035522 9.179121 20 C 3.984813 7.573581 9.562200 4.806999 6.061864 21 C 4.697304 8.642223 10.906880 6.124626 7.050961 22 C 6.072239 9.874943 11.722788 7.013717 7.961598 23 C 6.755951 10.156437 11.327516 6.815043 8.004469 24 C 6.293456 9.271916 10.041347 5.664006 7.149829 25 C 4.977463 7.949795 9.085652 4.526353 6.126419 26 C 5.239637 2.369810 3.620100 2.354711 2.964309 27 C 6.417348 3.621560 2.346225 2.649067 3.586789 28 C 7.575194 4.072907 1.343195 4.034811 4.585768 29 C 7.799622 3.615565 2.348954 4.945387 5.057145 30 C 6.865684 2.344451 3.607177 4.793869 4.634339 31 C 5.545947 1.353885 4.062410 3.678136 3.623693 32 H 8.058156 6.870830 6.612383 4.736130 3.122827 33 H 6.738285 3.345228 4.866243 4.243769 2.134601 34 H 4.174952 4.769773 5.748637 0.974052 3.193807 35 H 2.832925 2.247928 6.200980 3.357905 4.124849 36 H 2.453404 7.151736 10.636826 6.083253 6.861638 37 H 4.418426 8.631769 11.410580 6.619108 7.296408 38 H 6.772164 10.728981 12.764231 8.034071 8.809928 39 H 7.120612 9.731434 9.907460 5.854024 7.480790 40 H 4.917792 7.347647 8.089162 3.677690 5.628527 41 H 6.583547 4.512016 2.586519 2.261296 3.714076 42 H 8.832106 4.506323 2.587885 5.988186 6.019447 43 H 7.287410 2.556273 4.508229 5.759966 5.365116 44 H 4.097850 2.295511 6.132928 3.359039 2.079504 45 H 3.530042 3.835351 6.740260 2.708675 2.046899 46 H 4.207510 4.673685 5.548234 2.578859 5.132329 47 H 3.481078 4.402417 6.595639 3.916703 5.940372 48 H 4.618608 3.530996 4.882547 3.303010 5.218971 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470694 6.433662 0.000000 9 N 9.213584 11.324248 7.629219 0.000000 10 C 1.319479 1.359539 5.757507 10.016201 0.000000 11 C 2.201929 1.320056 5.656247 11.365699 2.088284 12 C 2.433888 3.602150 3.346996 10.005377 3.473433 13 C 3.282269 4.361561 2.971121 10.019754 4.255470 14 C 4.613238 5.856036 2.478041 10.050361 5.709916 15 C 5.706748 6.850635 3.165552 10.352505 6.719647 16 C 4.741005 6.423307 1.301393 8.886040 6.000167 17 C 6.087777 8.068873 2.308038 7.753329 7.405055 18 C 5.291381 7.393424 1.381205 6.860458 6.598315 19 C 8.286343 10.449367 6.488661 1.157800 9.171152 20 C 5.678534 7.904942 2.466499 5.386241 6.910505 21 C 6.593793 8.840143 3.731547 4.830830 7.790158 22 C 7.315496 9.569814 4.876910 3.508051 8.409570 23 C 7.228505 9.448539 5.082840 2.596128 8.228990 24 C 6.402875 8.577992 4.250877 3.509153 7.398177 25 C 5.572163 7.763711 2.869471 4.832730 6.694391 26 C 3.974811 4.258988 4.436161 11.377570 4.571709 27 C 4.318649 4.307260 5.220207 11.593863 4.644902 28 C 5.384490 4.840115 6.568733 12.923449 5.462056 29 C 6.077318 5.305184 7.225927 13.985089 6.143856 30 C 5.838449 5.262112 6.684974 13.814208 6.087970 31 C 4.854511 4.757410 5.348727 12.572529 5.350194 32 H 2.099379 2.151779 6.388362 9.748100 1.080648 33 H 3.230186 2.150226 6.131344 12.296010 3.149486 34 H 3.196841 4.953842 1.989092 8.185379 4.315633 35 H 5.108312 6.105185 3.321276 10.944459 6.143883 36 H 6.963854 8.968255 3.350659 7.705479 8.270238 37 H 6.962668 9.159941 4.068349 5.637023 8.184487 38 H 8.148840 10.386790 5.836387 3.486446 9.215170 39 H 6.656498 8.724217 4.893683 3.488568 7.530034 40 H 5.151289 7.234363 2.520573 5.648859 6.243725 41 H 4.115261 4.381568 4.989536 10.819210 4.448720 42 H 7.014221 6.012418 8.301159 14.995911 6.952514 43 H 6.635130 5.943208 7.431672 14.705196 6.862566 44 H 3.262829 3.973289 4.035726 10.906554 4.128596 45 H 2.517038 4.195414 2.730788 9.136782 3.752598 46 H 5.578994 6.864221 2.969675 9.615389 6.578051 47 H 6.621084 7.852118 3.465569 10.532039 7.696644 48 H 6.030040 6.830246 4.170474 11.310921 6.892791 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337446 1.550170 0.000000 14 C 4.755682 2.547985 1.560059 0.000000 15 C 5.825996 3.914211 2.550751 1.534577 0.000000 16 C 5.433958 2.956612 2.519085 1.506595 2.483368 17 C 7.215283 4.762302 4.811552 3.914158 4.678274 18 C 6.676619 4.354650 4.269939 3.670102 4.345210 19 C 10.405463 8.932856 8.939946 8.923901 9.256573 20 C 7.401347 5.332691 5.288849 4.937123 5.476659 21 C 8.389607 6.364610 6.525125 6.143610 6.766526 22 C 9.275362 7.444729 7.595376 7.343220 7.880845 23 C 9.276369 7.635782 7.630915 7.538009 7.919859 24 C 8.393852 6.804078 6.610697 6.600950 6.860514 25 C 7.410503 5.606943 5.353543 5.237965 5.549789 26 C 3.204843 2.506217 1.524008 2.531158 3.007445 27 C 3.585775 3.567372 2.536667 3.624138 3.676921 28 C 4.216061 4.697442 3.806866 4.769541 4.686277 29 C 4.522014 5.053058 4.347782 5.121566 5.140121 30 C 4.220711 4.367317 3.843091 4.414621 4.682508 31 C 3.565561 3.090521 2.553927 3.112109 3.645291 32 H 3.131690 4.459109 5.181267 6.615914 7.564972 33 H 1.081526 2.858231 3.533786 4.812068 5.838688 34 H 4.330542 2.639190 1.931183 2.516925 3.080900 35 H 4.882063 2.764148 2.165461 1.093078 2.160176 36 H 8.138582 5.719227 5.869589 4.950120 5.679296 37 H 8.625083 6.510621 6.807004 6.303881 7.043734 38 H 10.114061 8.304114 8.555278 8.274772 8.862241 39 H 8.648557 7.269328 6.960565 7.081608 7.203331 40 H 6.857358 5.126914 4.641875 4.613473 4.772140 41 H 3.893012 3.818179 2.738816 3.875533 3.820464 42 H 5.345603 6.097971 5.430693 6.173530 6.109566 43 H 4.877144 5.043946 4.688095 5.085037 5.399728 44 H 2.739817 1.091309 2.188557 2.812830 4.236299 45 H 3.312784 1.091497 2.178737 2.764239 4.187532 46 H 5.995607 4.196729 2.768767 2.164384 1.091919 47 H 6.786048 4.711300 3.502285 2.170087 1.092080 48 H 5.787710 4.240021 2.811286 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737537 6.609165 5.702665 0.000000 20 C 3.595658 2.535438 1.474314 4.228442 0.000000 21 C 4.715909 3.024815 2.502026 3.721409 1.400894 22 C 5.973024 4.402656 3.774264 2.455102 2.421012 23 C 6.315639 5.195996 4.264348 1.438328 2.790115 24 C 5.539661 4.938897 3.764967 2.455422 2.420930 25 C 4.155421 3.758406 2.487089 3.722705 1.400266 26 C 3.861098 6.236584 5.760362 10.324581 6.780055 27 C 4.887741 7.254510 6.588925 10.604569 7.422728 28 C 6.137822 8.539378 7.938888 11.952564 8.804181 29 C 6.574856 8.973962 8.562234 12.974722 9.576882 30 C 5.853881 8.177506 7.947016 12.754513 9.093682 31 C 4.505687 6.812049 6.585292 11.493600 7.752664 32 H 6.794382 8.027892 7.129929 8.996349 7.234672 33 H 5.689548 7.596754 7.198249 11.304575 8.074363 34 H 2.498508 4.254637 3.238592 7.131601 3.837374 35 H 2.120639 4.258131 4.328280 9.804370 5.703436 36 H 3.489110 1.079825 2.209507 6.601061 2.936013 37 H 4.817919 2.735728 2.724554 4.588808 2.160536 38 H 6.862124 5.069345 4.649797 2.672808 3.405717 39 H 6.185189 5.879163 4.636420 2.673509 3.405666 40 H 3.775448 4.026358 2.685160 4.598348 2.150296 41 H 4.926456 7.183796 6.342022 9.873586 6.990616 42 H 7.640133 10.040750 9.640469 14.000250 10.650482 43 H 6.487057 8.716797 8.629861 13.627473 9.850508 44 H 3.345133 5.071572 4.942263 9.817347 6.063221 45 H 2.569439 3.921461 3.503309 8.052662 4.427174 46 H 2.756640 4.792201 4.175589 8.556155 5.070448 47 H 2.695587 4.495183 4.396655 9.427686 5.582075 48 H 3.437607 5.711948 5.400001 10.231258 6.522198 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791004 2.428474 1.398923 0.000000 25 C 2.416862 2.791649 2.407601 1.387000 0.000000 26 C 8.039706 9.088896 9.052707 7.960429 6.744942 27 C 8.742989 9.662100 9.429783 8.224124 7.130898 28 C 10.124851 11.048130 10.798511 9.574710 8.501716 29 C 10.856426 11.878744 11.758052 10.592734 9.439691 30 C 10.305053 11.424555 11.465017 10.395843 9.157448 31 C 8.941650 10.082134 10.177891 9.157417 7.889918 32 H 8.031656 8.485553 8.196300 7.411079 6.895988 33 H 9.086064 10.059230 10.122935 9.227759 8.162418 34 H 5.161043 6.046583 5.877826 4.761843 3.580743 35 H 6.797583 8.069327 8.395013 7.546209 6.170057 36 H 2.925177 4.245386 5.260729 5.278627 4.282400 37 H 1.084723 2.136000 3.387078 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408798 3.875633 39 H 3.875114 3.408974 2.155312 1.084138 2.150646 40 H 3.397182 3.875420 3.392465 2.145665 1.083807 41 H 8.332253 9.136736 8.770677 7.509919 6.517879 42 H 11.935848 12.948638 12.801980 11.617376 10.484451 43 H 11.011490 12.183025 12.309357 11.289483 10.019123 44 H 7.008742 8.169539 8.490021 7.733562 6.498918 45 H 5.361594 6.453546 6.740582 6.028564 4.845783 46 H 6.427423 7.413053 7.282433 6.126857 4.895372 47 H 6.781926 7.935304 8.076672 7.110717 5.798496 48 H 7.826852 8.927774 8.917596 7.806796 6.524818 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540776 5.471689 6.257587 7.030378 7.084605 33 H 3.038475 3.522502 3.890512 3.874891 3.430504 34 H 3.200153 3.616441 5.002471 5.883955 5.639436 35 H 2.741854 4.021310 4.968900 5.020347 4.064577 36 H 7.287546 8.328405 9.606746 10.007809 9.164819 37 H 8.326349 9.168272 10.531932 11.147224 10.472180 38 H 10.062386 10.680535 12.066686 12.865785 12.364976 39 H 8.198360 8.280088 9.582907 10.695508 10.638738 40 H 5.936220 6.206493 7.557925 8.548011 8.358876 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166665 1.083613 44 H 2.743353 3.986068 4.912560 4.963860 4.030667 45 H 3.457080 4.471204 5.688123 6.112647 5.416162 46 H 3.348595 3.696518 4.803839 5.520229 5.293097 47 H 4.008415 4.732347 5.658979 5.992659 5.437895 48 H 2.668313 3.178568 3.940604 4.284064 3.914600 31 32 33 34 35 31 C 0.000000 32 H 6.387126 0.000000 33 H 2.975619 4.164453 0.000000 34 H 4.435080 4.943896 4.908522 0.000000 35 H 2.795158 7.125468 4.727487 3.521260 0.000000 36 H 7.803597 8.848388 8.522567 5.294939 5.201030 37 H 9.090498 8.495981 9.251919 5.689627 6.804112 38 H 11.009105 9.252742 10.899760 7.070269 8.938497 39 H 9.472643 7.447769 9.512659 5.041691 8.089521 40 H 7.147423 6.504705 7.574822 2.790628 5.628680 41 H 3.371744 5.127970 4.106713 3.184374 4.515702 42 H 3.388299 7.790194 4.636817 6.936790 6.027325 43 H 2.134360 7.879008 3.949439 6.557288 4.532516 44 H 2.796467 5.164341 2.700434 3.627726 2.583760 45 H 4.097982 4.600116 3.801255 2.521767 3.093839 46 H 4.290355 7.312740 6.170753 2.632707 3.062786 47 H 4.443583 8.541665 6.760771 3.904560 2.515627 48 H 3.114258 7.776427 5.645515 3.731966 2.484139 36 37 38 39 40 36 H 0.000000 37 H 2.306160 0.000000 38 H 4.709962 2.464868 0.000000 39 H 6.292960 4.959580 4.301173 0.000000 40 H 4.751911 4.297531 4.959421 2.479879 0.000000 41 H 8.260561 8.870308 10.178181 7.461107 5.545943 42 H 11.070022 12.230325 13.939960 11.681296 9.573493 43 H 9.652073 11.092746 13.090112 11.586762 9.265006 44 H 5.958069 7.007049 8.971832 8.262536 6.071522 45 H 4.827702 5.469979 7.274759 6.601192 4.537685 46 H 5.805242 6.863068 8.440590 6.354974 4.010087 47 H 5.388747 6.970690 8.869163 7.527314 5.132187 48 H 6.710780 8.106390 9.919719 8.072611 5.681687 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479964 5.961030 4.502689 0.000000 45 H 4.552122 7.167960 6.064809 1.778414 0.000000 46 H 3.525002 6.483665 6.129866 4.755637 4.375154 47 H 4.897463 6.913623 6.022622 4.918737 4.847406 48 H 3.518082 5.187042 4.626096 4.443802 4.750875 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361362 0.0722607 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9204658340 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000031 -0.000000 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2467 510. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 229. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 1630 132. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000113 -0.000003199 -0.000001574 2 9 -0.000001088 -0.000001479 -0.000000320 3 9 0.000001287 0.000003422 0.000001171 4 8 0.000000605 0.000001053 0.000000157 5 7 -0.000002490 0.000001011 0.000001151 6 7 -0.000002059 0.000001280 0.000001576 7 7 -0.000003717 0.000002758 0.000002719 8 7 0.000000644 -0.000000862 -0.000000551 9 7 0.000001191 0.000001147 0.000000190 10 6 -0.000002918 0.000002437 0.000001559 11 6 -0.000002338 0.000001370 0.000001052 12 6 -0.000001701 -0.000000326 0.000000429 13 6 0.000000012 -0.000000104 0.000000159 14 6 0.000000631 -0.000001246 -0.000000673 15 6 0.000002156 -0.000000943 -0.000001093 16 6 0.000000272 -0.000001891 -0.000000985 17 6 0.000000022 -0.000003308 -0.000001538 18 6 0.000000551 -0.000001673 -0.000000867 19 6 0.000001073 0.000000812 -0.000000108 20 6 0.000000627 -0.000001116 -0.000000631 21 6 0.000000083 -0.000001709 -0.000000866 22 6 0.000000365 -0.000001125 -0.000000606 23 6 0.000000886 0.000000071 -0.000000209 24 6 0.000001352 0.000000672 -0.000000137 25 6 0.000001285 0.000000030 -0.000000304 26 6 0.000000027 0.000000618 0.000000377 27 6 0.000000903 0.000001714 0.000000437 28 6 0.000000751 0.000002323 0.000000628 29 6 0.000000212 0.000001451 0.000000679 30 6 -0.000000230 0.000000206 0.000000160 31 6 -0.000000535 0.000000047 -0.000000144 32 1 -0.000003246 0.000003273 0.000002490 33 1 -0.000002898 0.000000979 0.000001387 34 1 0.000000626 0.000000611 0.000000199 35 1 0.000000166 -0.000001920 -0.000000926 36 1 -0.000000096 -0.000003922 -0.000001673 37 1 -0.000000485 -0.000002648 -0.000001064 38 1 -0.000000156 -0.000001599 -0.000000682 39 1 0.000001918 0.000001623 0.000000148 40 1 0.000001631 0.000000537 -0.000000272 41 1 0.000001106 0.000002349 0.000000786 42 1 0.000000349 0.000001854 0.000000783 43 1 -0.000000732 -0.000000419 0.000000091 44 1 -0.000002085 -0.000000994 0.000000189 45 1 -0.000001676 -0.000000633 0.000000291 46 1 0.000002618 -0.000000153 -0.000000905 47 1 0.000002669 -0.000001777 -0.000001642 48 1 0.000002319 -0.000000597 -0.000001039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003922 RMS 0.000001447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000442 RMS 0.000000108 Search for a local minimum. Step number 218 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 218 DE= -1.64D-11 DEPred=-2.06D-11 R= 7.93D-01 Trust test= 7.93D-01 RLast= 9.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04585 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-3.11371960D-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: 0.30261 0.69739 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001680 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 -0.00000 0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 0.00000 0.00000 -0.00000 0.00000 3.24509 R3 2.55847 0.00000 0.00000 -0.00000 0.00000 2.55847 R4 2.53827 -0.00000 -0.00000 0.00000 0.00000 2.53827 R5 2.65472 0.00000 0.00000 0.00000 0.00000 2.65472 R6 1.84069 0.00000 0.00000 -0.00000 0.00000 1.84069 R7 2.54744 0.00000 0.00000 -0.00000 0.00000 2.54744 R8 2.54279 0.00000 0.00000 -0.00000 0.00000 2.54279 R9 2.73856 -0.00000 -0.00000 0.00000 -0.00000 2.73856 R10 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R11 2.56916 -0.00000 -0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 -0.00000 -0.00000 0.00000 -0.00000 2.49454 R13 2.45928 0.00000 0.00000 0.00000 0.00000 2.45928 R14 2.61010 0.00000 -0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 0.00000 -0.00000 -0.00000 -0.00000 2.18792 R16 2.04213 -0.00000 -0.00000 -0.00000 -0.00000 2.04213 R17 2.04379 -0.00000 -0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 -0.00000 -0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 R20 2.06263 0.00000 0.00000 -0.00000 0.00000 2.06263 R21 2.94808 0.00000 0.00000 0.00000 0.00000 2.94809 R22 2.87996 0.00000 0.00000 -0.00000 0.00000 2.87996 R23 2.89993 0.00000 0.00000 -0.00000 0.00000 2.89993 R24 2.84705 0.00000 0.00000 -0.00000 -0.00000 2.84705 R25 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 R26 2.06343 -0.00000 -0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 -0.00000 -0.00000 0.00000 0.00000 2.06373 R28 2.06416 0.00000 0.00000 -0.00000 0.00000 2.06416 R29 2.58320 0.00000 -0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 0.00000 0.00000 -0.00000 0.00000 2.04057 R31 2.78605 -0.00000 -0.00000 0.00000 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-0.00022 D98 -3.13421 0.00000 0.00000 -0.00000 0.00000 -3.13421 D99 3.13808 -0.00000 -0.00000 0.00000 -0.00000 3.13808 D100 0.00408 0.00000 -0.00000 -0.00000 -0.00000 0.00408 D101 -3.11013 -0.00000 -0.00000 0.00000 -0.00000 -3.11013 D102 0.02546 -0.00000 -0.00000 0.00000 -0.00000 0.02546 D103 0.00023 -0.00000 -0.00000 0.00000 -0.00000 0.00023 D104 3.13583 0.00000 0.00000 -0.00000 0.00000 3.13583 D105 -0.02050 -0.00000 0.00000 -0.00000 0.00000 -0.02050 D106 3.10838 0.00000 0.00000 -0.00000 0.00000 3.10838 D107 -3.13041 -0.00000 -0.00000 0.00000 -0.00000 -3.13041 D108 -0.00154 0.00000 0.00000 -0.00000 0.00000 -0.00154 D109 3.14065 0.00000 0.00000 -0.00000 0.00000 3.14065 D110 0.00121 -0.00000 0.00000 -0.00000 0.00000 0.00121 D111 0.00507 0.00000 0.00000 -0.00000 -0.00000 0.00507 D112 -3.13437 -0.00000 -0.00000 0.00000 -0.00000 -3.13437 D113 -3.14079 -0.00000 -0.00000 0.00000 -0.00000 -3.14079 D114 -0.00006 -0.00000 -0.00000 0.00000 -0.00000 -0.00006 D115 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D116 3.13938 0.00000 0.00000 -0.00000 0.00000 3.13938 D117 0.00006 -0.00000 -0.00000 0.00000 -0.00000 0.00006 D118 3.14050 0.00000 0.00000 -0.00000 0.00000 3.14050 D119 -3.14066 -0.00000 -0.00000 0.00000 -0.00000 -3.14066 D120 -0.00021 0.00000 0.00000 -0.00000 0.00000 -0.00021 D121 3.13044 0.00000 0.00000 -0.00000 0.00000 3.13044 D122 0.00140 -0.00000 -0.00000 -0.00000 -0.00000 0.00140 D123 -0.01003 0.00000 0.00000 -0.00000 0.00000 -0.01003 D124 -3.13907 -0.00000 -0.00000 0.00000 -0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.171690D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963060 7.943637 6.660934 2 9 0 -2.017624 10.800386 2.891136 3 9 0 2.343918 9.541023 -0.062681 4 8 0 1.107463 8.410666 4.434440 5 7 0 1.136157 11.165368 5.059632 6 7 0 2.178856 10.894576 5.869989 7 7 0 2.712428 12.542367 4.419275 8 7 0 -0.481843 7.355700 6.489844 9 7 0 3.710806 4.230049 12.044750 10 6 0 3.096938 11.744503 5.450736 11 6 0 1.473356 12.143680 4.199511 12 6 0 -0.086392 10.390974 5.135927 13 6 0 -0.045357 9.171866 4.179308 14 6 0 -1.329329 8.305119 4.363565 15 6 0 -1.300549 7.076324 3.444782 16 6 0 -1.461621 7.858343 5.796296 17 6 0 -2.194850 7.254257 8.033333 18 6 0 -0.875563 7.013301 7.768700 19 6 0 2.937369 4.703000 11.324603 20 6 0 0.107869 6.426485 8.697199 21 6 0 -0.142407 6.376768 10.074658 22 6 0 0.779877 5.809650 10.939790 23 6 0 1.975707 5.289854 10.430401 24 6 0 2.242090 5.342153 9.058071 25 6 0 1.310301 5.908348 8.200773 26 6 0 0.057525 9.665801 2.741239 27 6 0 1.171727 9.358324 1.961512 28 6 0 1.260263 9.850197 0.668261 29 6 0 0.278753 10.647978 0.102636 30 6 0 -0.837667 10.960981 0.871640 31 6 0 -0.925918 10.468057 2.162616 32 1 0 4.074888 11.795149 5.907738 33 1 0 0.791967 12.527164 3.452284 34 1 0 0.984169 7.984360 5.301526 35 1 0 -2.195671 8.924083 4.116273 36 1 0 -2.751505 7.048852 8.935533 37 1 0 -1.056105 6.799183 10.478820 38 1 0 0.585223 5.774233 12.005613 39 1 0 3.171166 4.938491 8.671768 40 1 0 1.505887 5.946640 7.135447 41 1 0 1.964082 8.743458 2.368306 42 1 0 0.391090 11.011750 -0.911544 43 1 0 -1.638643 11.581014 0.486656 44 1 0 -0.933309 11.037685 4.900447 45 1 0 -0.173305 10.049979 6.169143 46 1 0 -0.411227 6.478189 3.653655 47 1 0 -2.187163 6.460178 3.608851 48 1 0 -1.280126 7.382866 2.396572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823510 0.000000 3 F 8.713361 5.416095 0.000000 4 O 4.663106 4.225958 4.799023 0.000000 5 N 5.454109 3.844727 5.507746 2.824902 0.000000 6 N 5.981049 5.147124 6.087358 3.062433 1.348047 7 N 7.640977 5.267172 5.406643 4.432505 2.188793 8 N 2.555656 5.212982 7.462985 2.804200 4.379155 9 N 9.344341 12.640131 13.291527 9.064865 10.174446 10 C 7.254981 5.796694 5.984992 4.013146 2.081592 11 C 6.586407 3.962730 5.069318 3.758253 1.345587 12 C 4.073122 2.989375 5.801237 2.416401 1.449184 13 C 4.022438 2.863791 4.882559 1.404818 2.478910 14 C 2.842121 2.977945 5.883184 2.440107 3.839812 15 C 3.722877 3.832670 5.626649 2.925477 5.026486 16 C 1.734703 4.171895 7.186177 2.959714 4.269372 17 C 1.717227 6.248890 9.559035 5.019421 5.935933 18 C 2.539747 6.279885 8.836570 4.123387 5.350302 19 C 8.189420 11.526207 12.386641 8.035527 9.179131 20 C 3.984813 7.573579 9.562204 4.807003 6.061871 21 C 4.697305 8.642212 10.906877 6.124621 7.050951 22 C 6.072239 9.874933 11.722787 7.013714 7.961590 23 C 6.755950 10.156435 11.327523 6.815047 8.004478 24 C 6.293455 9.271923 10.041363 5.664019 7.149856 25 C 4.977461 7.949803 9.085667 4.526367 6.126447 26 C 5.239637 2.369810 3.620100 2.354711 2.964303 27 C 6.417349 3.621561 2.346225 2.649067 3.586784 28 C 7.575194 4.072907 1.343195 4.034811 4.585762 29 C 7.799621 3.615565 2.348954 4.945387 5.057137 30 C 6.865682 2.344451 3.607177 4.793869 4.634331 31 C 5.545946 1.353885 4.062410 3.678136 3.623685 32 H 8.058174 6.870818 6.612355 4.736131 3.122827 33 H 6.738278 3.345214 4.866269 4.243787 2.134601 34 H 4.174957 4.769774 5.748637 0.974052 3.193811 35 H 2.832925 2.247926 6.200979 3.357905 4.124847 36 H 2.453405 7.151736 10.636828 6.083257 6.861649 37 H 4.418428 8.631749 11.410569 6.619096 7.296382 38 H 6.772165 10.728967 12.764224 8.034064 8.809911 39 H 7.120610 9.731448 9.907484 5.854043 7.480829 40 H 4.917789 7.347663 8.089186 3.677717 5.628573 41 H 6.583548 4.512016 2.586519 2.261295 3.714074 42 H 8.832104 4.506323 2.587884 5.988186 6.019440 43 H 7.287408 2.556273 4.508229 5.759966 5.365108 44 H 4.097846 2.295513 6.132932 3.359039 2.079503 45 H 3.530053 3.835356 6.740258 2.708673 2.046900 46 H 4.207508 4.673685 5.548236 2.578859 5.132331 47 H 3.481074 4.402415 6.595638 3.916703 5.940373 48 H 4.618606 3.530997 4.882546 3.303008 5.218969 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470703 6.433672 0.000000 9 N 9.213602 11.324278 7.629219 0.000000 10 C 1.319479 1.359539 5.757518 10.016231 0.000000 11 C 2.201929 1.320056 5.656252 11.365717 2.088283 12 C 2.433889 3.602149 3.346992 10.005376 3.473433 13 C 3.282264 4.361564 2.971120 10.019755 4.255468 14 C 4.613238 5.856038 2.478042 10.050361 5.709917 15 C 5.706745 6.850639 3.165554 10.352508 6.719646 16 C 4.741014 6.423313 1.301393 8.886040 6.000176 17 C 6.087798 8.068885 2.308038 7.753327 7.405075 18 C 5.291397 7.393437 1.381205 6.860457 6.598333 19 C 8.286361 10.449394 6.488661 1.157800 9.171180 20 C 5.678551 7.904959 2.466499 5.386240 6.910526 21 C 6.593792 8.840139 3.731544 4.830830 7.790160 22 C 7.315497 9.569815 4.876908 3.508051 8.409576 23 C 7.228522 9.448563 5.082840 2.596128 8.229017 24 C 6.402910 8.578037 4.250879 3.509153 7.398224 25 C 5.572200 7.763755 2.869475 4.832730 6.694437 26 C 3.974797 4.258984 4.436161 11.377573 4.571696 27 C 4.318631 4.307260 5.220209 11.593870 4.644886 28 C 5.384470 4.840111 6.568735 12.923457 5.462036 29 C 6.077299 5.305172 7.225927 13.985095 6.143835 30 C 5.838434 5.262097 6.684974 13.814212 6.087951 31 C 4.854499 4.757398 5.348726 12.572531 5.350180 32 H 2.099379 2.151779 6.388376 9.748139 1.080648 33 H 3.230186 2.150226 6.131346 12.296024 3.149486 34 H 3.196840 4.953855 1.989096 8.185382 4.315639 35 H 5.108312 6.105180 3.321276 10.944459 6.143881 36 H 6.963879 8.968270 3.350659 7.705475 8.270262 37 H 6.962653 9.159918 4.068343 5.637023 8.184473 38 H 8.148832 10.386779 5.836384 3.486446 9.215165 39 H 6.656546 8.724281 4.893687 3.488568 7.530097 40 H 5.151344 7.234428 2.520580 5.648859 6.243790 41 H 4.115243 4.381576 4.989539 10.819218 4.448708 42 H 7.014201 6.012406 8.301160 14.995917 6.952492 43 H 6.635117 5.943190 7.431671 14.705198 6.862547 44 H 3.262831 3.973285 4.035717 10.906548 4.128596 45 H 2.517042 4.195413 2.730784 9.136776 3.752601 46 H 5.578992 6.864230 2.969677 9.615393 6.578054 47 H 6.621084 7.852121 3.465573 10.532042 7.696646 48 H 6.030033 6.830246 4.170476 11.310924 6.892785 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337450 1.550170 0.000000 14 C 4.755682 2.547985 1.560059 0.000000 15 C 5.825999 3.914212 2.550751 1.534577 0.000000 16 C 5.433960 2.956612 2.519086 1.506595 2.483368 17 C 7.215288 4.762305 4.811554 3.914158 4.678272 18 C 6.676625 4.354648 4.269939 3.670101 4.345211 19 C 10.405479 8.932854 8.939947 8.923902 9.256576 20 C 7.401356 5.332688 5.288850 4.937123 5.476661 21 C 8.389596 6.364593 6.525116 6.143607 6.766530 22 C 9.275356 7.444715 7.595369 7.343218 7.880849 23 C 9.276383 7.635779 7.630916 7.538009 7.919861 24 C 8.393886 6.804089 6.610706 6.600953 6.860514 25 C 7.410537 5.606957 5.353554 5.237969 5.549789 26 C 3.204843 2.506216 1.524008 2.531158 3.007445 27 C 3.585781 3.567371 2.536667 3.624138 3.676922 28 C 4.216065 4.697442 3.806866 4.769541 4.686277 29 C 4.522011 5.053059 4.347782 5.121565 5.140121 30 C 4.220702 4.367318 3.843092 4.414621 4.682508 31 C 3.565553 3.090522 2.553927 3.112108 3.645292 32 H 3.131690 4.459109 5.181264 6.615916 7.564971 33 H 1.081526 2.858230 3.533794 4.812068 5.838693 34 H 4.330553 2.639188 1.931183 2.516928 3.080903 35 H 4.882058 2.764149 2.165461 1.093078 2.160176 36 H 8.138589 5.719232 5.869591 4.950120 5.679294 37 H 8.625053 6.510592 6.806988 6.303875 7.043738 38 H 10.114043 8.304092 8.555267 8.274768 8.862246 39 H 8.648607 7.269349 6.960581 7.081614 7.203329 40 H 6.857411 5.126942 4.641896 4.613480 4.772136 41 H 3.893024 3.818178 2.738816 3.875533 3.820465 42 H 5.345600 6.097971 5.430693 6.173529 6.109565 43 H 4.877132 5.043947 4.688095 5.085036 5.399727 44 H 2.739813 1.091309 2.188556 2.812826 4.236296 45 H 3.312782 1.091497 2.178737 2.764243 4.187535 46 H 5.995616 4.196729 2.768767 2.164384 1.091919 47 H 6.786050 4.711300 3.502286 2.170087 1.092080 48 H 5.787711 4.240021 2.811285 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737537 6.609164 5.702665 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715907 3.024817 2.502026 3.721409 1.400894 22 C 5.973022 4.402657 3.774264 2.455102 2.421011 23 C 6.315638 5.195995 4.264347 1.438328 2.790114 24 C 5.539663 4.938894 3.764966 2.455422 2.420930 25 C 4.155423 3.758403 2.487088 3.722705 1.400266 26 C 3.861098 6.236585 5.760363 10.324584 6.780056 27 C 4.887742 7.254512 6.588927 10.604574 7.422731 28 C 6.137823 8.539379 7.938890 11.952571 8.804184 29 C 6.574855 8.973962 8.562235 12.974727 9.576884 30 C 5.853880 8.177505 7.947015 12.754515 9.093682 31 C 4.505686 6.812049 6.585291 11.493602 7.752663 32 H 6.794393 8.027918 7.129952 8.996386 7.234699 33 H 5.689546 7.596752 7.198249 11.304588 8.074367 34 H 2.498512 4.254642 3.238597 7.131604 3.837378 35 H 2.120639 4.258131 4.328280 9.804370 5.703436 36 H 3.489110 1.079825 2.209507 6.601057 2.936011 37 H 4.817914 2.735734 2.724553 4.588809 2.160536 38 H 6.862121 5.069348 4.649797 2.672808 3.405717 39 H 6.185192 5.879159 4.636420 2.673509 3.405666 40 H 3.775452 4.026352 2.685159 4.598349 2.150295 41 H 4.926457 7.183799 6.342026 9.873593 6.990620 42 H 7.640132 10.040749 9.640469 14.000255 10.650483 43 H 6.487056 8.716796 8.629859 13.627475 9.850507 44 H 3.345126 5.071566 4.942254 9.817340 6.063212 45 H 2.569443 3.921468 3.503308 8.052655 4.427170 46 H 2.756640 4.792199 4.175590 8.556158 5.070451 47 H 2.695587 4.495182 4.396656 9.427689 5.582077 48 H 3.437607 5.711947 5.400002 10.231260 6.522200 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428474 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039698 9.088890 9.052709 7.960440 6.744954 27 C 8.742983 9.662096 9.429788 8.224138 7.130912 28 C 10.124845 11.048126 10.798517 9.574724 8.501730 29 C 10.856419 11.878739 11.758055 10.592746 9.439703 30 C 10.305044 11.424548 11.465019 10.395854 9.157459 31 C 8.941641 10.082127 10.177892 9.157427 7.889928 32 H 8.031665 8.485567 8.196334 7.411133 6.896040 33 H 9.086048 10.059219 10.122945 9.227789 8.162447 34 H 5.161038 6.046579 5.877829 4.761854 3.580757 35 H 6.797578 8.069323 8.395012 7.546212 6.170060 36 H 2.925182 4.245388 5.260725 5.278620 4.282392 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875633 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332249 9.136734 8.770683 7.509934 6.517894 42 H 11.935841 12.948633 12.801984 11.617389 10.484463 43 H 11.011480 12.183017 12.309358 11.289492 10.019132 44 H 7.008718 8.169518 8.490013 7.733568 6.498925 45 H 5.361575 6.453528 6.740576 6.028571 4.845793 46 H 6.427429 7.413059 7.282437 6.126857 4.895371 47 H 6.781935 7.935312 8.076675 7.110714 5.798492 48 H 7.826854 8.927777 8.917598 7.806797 6.524819 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540762 5.471668 6.257561 7.030352 7.084583 33 H 3.038485 3.522523 3.890532 3.874903 3.430504 34 H 3.200153 3.616441 5.002471 5.883955 5.639437 35 H 2.741853 4.021309 4.968898 5.020345 4.064575 36 H 7.287548 8.328408 9.606748 10.007809 9.164819 37 H 8.326333 9.168258 10.531919 11.147208 10.472162 38 H 10.062375 10.680527 12.066678 12.865775 12.364964 39 H 8.198378 8.280110 9.582929 10.695528 10.638756 40 H 5.936242 6.206517 7.557948 8.548033 8.358895 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166665 1.083613 44 H 2.743355 3.986071 4.912564 4.963865 4.030672 45 H 3.457080 4.471202 5.688122 6.112648 5.416164 46 H 3.348597 3.696521 4.803841 5.520230 5.293098 47 H 4.008415 4.732347 5.658979 5.992658 5.437894 48 H 2.668314 3.178567 3.940603 4.284063 3.914600 31 32 33 34 35 31 C 0.000000 32 H 6.387110 0.000000 33 H 2.975617 4.164453 0.000000 34 H 4.435080 4.943900 4.908534 0.000000 35 H 2.795157 7.125467 4.727479 3.521262 0.000000 36 H 7.803598 8.848418 8.522565 5.294945 5.201030 37 H 9.090480 8.495973 9.251883 5.689617 6.804103 38 H 11.009093 9.252744 10.899737 7.070262 8.938491 39 H 9.472659 7.447841 9.512706 5.041707 8.089526 40 H 7.147442 6.504774 7.574871 2.790655 5.628687 41 H 3.371744 5.127952 4.106738 3.184374 4.515702 42 H 3.388299 7.790166 4.636828 6.936790 6.027323 43 H 2.134360 7.878986 3.949432 6.557289 4.532514 44 H 2.796470 5.164341 2.700426 3.627724 2.583757 45 H 4.097984 4.600119 3.801252 2.521763 3.093846 46 H 4.290356 7.312741 6.170764 2.632710 3.062786 47 H 4.443583 8.541667 6.760773 3.904564 2.515627 48 H 3.114258 7.776419 5.645521 3.731968 2.484139 36 37 38 39 40 36 H 0.000000 37 H 2.306176 0.000000 38 H 4.709967 2.464869 0.000000 39 H 6.292950 4.959580 4.301173 0.000000 40 H 4.751901 4.297531 4.959421 2.479880 0.000000 41 H 8.260564 8.870297 10.178174 7.461130 5.545968 42 H 11.070022 12.230309 13.939950 11.681317 9.573514 43 H 9.652072 11.092727 13.090098 11.586779 9.265024 44 H 5.958066 7.007012 8.971803 8.262551 6.071543 45 H 4.827711 5.469948 7.274734 6.601207 4.537711 46 H 5.805239 6.863074 8.440597 6.354972 4.010081 47 H 5.388744 6.970702 8.869174 7.527307 5.132174 48 H 6.710778 8.106393 9.919723 8.072612 5.681686 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479966 5.961035 4.502694 0.000000 45 H 4.552119 7.167961 6.064812 1.778415 0.000000 46 H 3.525005 6.483666 6.129866 4.755635 4.375154 47 H 4.897464 6.913621 6.022619 4.918733 4.847410 48 H 3.518081 5.187040 4.626096 4.443802 4.750878 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361364 0.0722606 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9201141238 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000021 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 906. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2848 876. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 906. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1278 224. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 A.U. after 3 cycles NFock= 3 Conv=0.91D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003347 -0.000001536 2 9 -0.000001030 -0.000001426 -0.000000328 3 9 0.000001339 0.000003434 0.000001136 4 8 0.000000513 0.000001018 0.000000283 5 7 -0.000002164 0.000000878 0.000001080 6 7 -0.000002459 0.000001674 0.000001491 7 7 -0.000003275 0.000002478 0.000002007 8 7 0.000000588 -0.000001037 -0.000000672 9 7 0.000001226 0.000001206 0.000000148 10 6 -0.000002952 0.000002475 0.000002173 11 6 -0.000002885 0.000001326 0.000001490 12 6 -0.000001534 -0.000000226 0.000000379 13 6 -0.000000060 -0.000000011 0.000000021 14 6 0.000000644 -0.000001202 -0.000000748 15 6 0.000002153 -0.000000924 -0.000001099 16 6 0.000000509 -0.000001802 -0.000000934 17 6 0.000000112 -0.000003058 -0.000001406 18 6 0.000000489 -0.000001798 -0.000000945 19 6 0.000001122 0.000000689 0.000000040 20 6 0.000000598 -0.000001132 -0.000000719 21 6 0.000000057 -0.000001822 -0.000000824 22 6 0.000000143 -0.000001170 -0.000000591 23 6 0.000000912 0.000000084 -0.000000291 24 6 0.000001447 0.000000773 -0.000000163 25 6 0.000001275 0.000000166 -0.000000322 26 6 0.000000067 0.000000538 0.000000209 27 6 0.000000665 0.000001776 0.000000614 28 6 0.000000806 0.000002219 0.000000723 29 6 0.000000247 0.000001491 0.000000586 30 6 -0.000000361 0.000000237 0.000000244 31 6 -0.000000401 -0.000000217 0.000000029 32 1 -0.000003170 0.000003329 0.000002507 33 1 -0.000002811 0.000000976 0.000001332 34 1 0.000000569 0.000000641 0.000000112 35 1 0.000000199 -0.000001939 -0.000000933 36 1 -0.000000099 -0.000003832 -0.000001681 37 1 -0.000000515 -0.000002763 -0.000001070 38 1 -0.000000198 -0.000001699 -0.000000685 39 1 0.000001988 0.000001723 0.000000158 40 1 0.000001697 0.000000629 -0.000000240 41 1 0.000001084 0.000002387 0.000000739 42 1 0.000000354 0.000001880 0.000000733 43 1 -0.000000749 -0.000000390 0.000000061 44 1 -0.000002077 -0.000001007 0.000000202 45 1 -0.000001700 -0.000000670 0.000000216 46 1 0.000002631 -0.000000164 -0.000000894 47 1 0.000002669 -0.000001785 -0.000001636 48 1 0.000002316 -0.000000604 -0.000000997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003832 RMS 0.000001445 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 0.000000073 Search for a local minimum. Step number 219 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 219 DE= 3.18D-12 DEPred=-6.17D-11 R=-5.16D-02 Trust test=-5.16D-02 RLast= 6.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04585 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-1.31751244D-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: 0.65960 0.34040 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001232 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 0.00000 0.00000 3.27811 R2 3.24509 0.00000 -0.00000 0.00000 0.00000 3.24509 R3 2.55847 -0.00000 -0.00000 0.00000 0.00000 2.55847 R4 2.53827 -0.00000 -0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 -0.00000 -0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 -0.00000 -0.00000 0.00000 0.00000 1.84069 R7 2.54744 -0.00000 -0.00000 0.00000 0.00000 2.54744 R8 2.54279 -0.00000 -0.00000 0.00000 0.00000 2.54279 R9 2.73856 -0.00000 0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 -0.00000 -0.00000 0.00000 0.00000 2.49345 R11 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R12 2.49454 0.00000 0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 -0.00000 -0.00000 -0.00000 -0.00000 2.45928 R14 2.61010 -0.00000 0.00000 0.00000 0.00000 2.61010 R15 2.18792 -0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R17 2.04379 -0.00000 0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 0.00000 0.00000 0.00000 0.00000 2.92940 R19 2.06227 -0.00000 -0.00000 -0.00000 -0.00000 2.06227 R20 2.06263 -0.00000 -0.00000 0.00000 -0.00000 2.06263 R21 2.94809 0.00000 -0.00000 -0.00000 -0.00000 2.94808 R22 2.87996 -0.00000 -0.00000 0.00000 0.00000 2.87996 R23 2.89993 -0.00000 -0.00000 0.00000 0.00000 2.89993 R24 2.84705 0.00000 0.00000 0.00000 0.00000 2.84705 R25 2.06562 -0.00000 -0.00000 0.00000 0.00000 2.06562 R26 2.06343 -0.00000 0.00000 0.00000 0.00000 2.06343 R27 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R28 2.06416 -0.00000 -0.00000 0.00000 -0.00000 2.06416 R29 2.58320 0.00000 0.00000 -0.00000 0.00000 2.58320 R30 2.04057 0.00000 -0.00000 0.00000 0.00000 2.04057 R31 2.78605 -0.00000 0.00000 -0.00000 -0.00000 2.78605 R32 2.71805 0.00000 -0.00000 -0.00000 -0.00000 2.71805 R33 2.64731 0.00000 0.00000 0.00000 0.00000 2.64731 R34 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R35 2.61895 0.00000 -0.00000 -0.00000 -0.00000 2.61895 R36 2.04983 0.00000 -0.00000 0.00000 -0.00000 2.04983 R37 2.64540 0.00000 0.00000 0.00000 0.00000 2.64540 R38 2.04852 0.00000 -0.00000 0.00000 0.00000 2.04852 R39 2.64358 0.00000 -0.00000 -0.00000 -0.00000 2.64358 R40 2.62105 -0.00000 0.00000 -0.00000 -0.00000 2.62105 R41 2.04872 0.00000 0.00000 -0.00000 0.00000 2.04872 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63477 -0.00000 -0.00000 0.00000 0.00000 2.63477 R44 2.63587 -0.00000 -0.00000 0.00000 0.00000 2.63587 R45 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R46 2.04525 0.00000 -0.00000 0.00000 0.00000 2.04525 R47 2.61831 0.00000 0.00000 -0.00000 -0.00000 2.61831 R48 2.62919 0.00000 0.00000 -0.00000 -0.00000 2.62919 R49 2.04712 0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61670 -0.00000 0.00000 -0.00000 -0.00000 2.61669 R51 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 A1 1.56220 -0.00000 0.00000 0.00000 0.00000 1.56221 A2 1.87019 0.00000 -0.00000 -0.00000 -0.00000 1.87019 A3 1.91396 0.00000 -0.00000 0.00000 0.00000 1.91396 A4 2.11010 -0.00000 -0.00000 0.00000 -0.00000 2.11010 A5 2.25696 -0.00000 0.00000 -0.00000 -0.00000 2.25696 A6 1.79034 0.00000 0.00000 -0.00000 -0.00000 1.79034 A7 1.78701 -0.00000 0.00000 0.00000 0.00000 1.78701 A8 1.95474 0.00000 0.00000 0.00000 0.00000 1.95474 A9 2.00678 -0.00000 -0.00000 0.00000 -0.00000 2.00678 A10 2.12408 0.00000 0.00000 -0.00000 -0.00000 2.12408 A11 2.15231 0.00000 0.00000 0.00000 0.00000 2.15231 A12 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A13 2.14307 0.00000 0.00000 -0.00000 0.00000 2.14307 A14 2.21343 -0.00000 -0.00000 0.00000 0.00000 2.21343 A15 1.94488 -0.00000 0.00000 -0.00000 -0.00000 1.94488 A16 1.90357 0.00000 0.00000 -0.00000 0.00000 1.90357 A17 1.85871 0.00000 -0.00000 0.00000 0.00000 1.85871 A18 1.93203 -0.00000 0.00000 -0.00000 0.00000 1.93203 A19 1.91832 0.00000 -0.00000 0.00000 -0.00000 1.91832 A20 1.90455 -0.00000 -0.00000 0.00000 0.00000 1.90455 A21 1.91323 -0.00000 -0.00000 0.00000 0.00000 1.91323 A22 1.93146 -0.00000 -0.00000 0.00000 0.00000 1.93146 A23 1.86668 0.00000 0.00000 -0.00000 -0.00000 1.86668 A24 1.92012 0.00000 -0.00000 -0.00000 -0.00000 1.92012 A25 1.90626 -0.00000 0.00000 -0.00000 -0.00000 1.90626 A26 1.92525 -0.00000 0.00000 -0.00000 -0.00000 1.92525 A27 1.93770 -0.00000 0.00000 -0.00000 -0.00000 1.93770 A28 1.92767 0.00000 -0.00000 0.00000 0.00000 1.92767 A29 1.88702 0.00000 -0.00000 -0.00000 -0.00000 1.88702 A30 1.91087 -0.00000 -0.00000 -0.00000 -0.00000 1.91087 A31 1.91011 0.00000 0.00000 -0.00000 -0.00000 1.91011 A32 1.88964 0.00000 0.00000 -0.00000 -0.00000 1.88964 A33 1.91705 -0.00000 -0.00000 -0.00000 -0.00000 1.91705 A34 1.92474 -0.00000 -0.00000 0.00000 0.00000 1.92474 A35 1.92856 -0.00000 -0.00000 0.00000 0.00000 1.92856 A36 1.90015 0.00000 -0.00000 0.00000 0.00000 1.90015 A37 1.89871 0.00000 0.00000 0.00000 0.00000 1.89871 A38 1.89408 0.00000 0.00000 -0.00000 0.00000 1.89408 A39 1.98777 -0.00000 -0.00000 -0.00000 -0.00000 1.98777 A40 2.13580 0.00000 0.00000 -0.00000 -0.00000 2.13580 A41 2.15943 -0.00000 -0.00000 0.00000 0.00000 2.15943 A42 1.92602 -0.00000 0.00000 0.00000 0.00000 1.92602 A43 2.11004 0.00000 -0.00000 -0.00000 -0.00000 2.11003 A44 2.24687 0.00000 0.00000 0.00000 0.00000 2.24687 A45 1.99397 -0.00000 -0.00000 -0.00000 -0.00000 1.99397 A46 2.08477 -0.00000 -0.00000 0.00000 -0.00000 2.08477 A47 2.20435 0.00000 0.00000 0.00000 0.00000 2.20435 A48 2.11087 0.00000 0.00000 -0.00000 -0.00000 2.11087 A49 2.09072 -0.00000 0.00000 0.00000 0.00000 2.09072 A50 2.08159 0.00000 -0.00000 -0.00000 -0.00000 2.08159 A51 2.10532 -0.00000 0.00000 0.00000 0.00000 2.10532 A52 2.09789 0.00000 0.00000 -0.00000 0.00000 2.09789 A53 2.07982 -0.00000 -0.00000 -0.00000 -0.00000 2.07982 A54 2.08665 -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 0.000012 0.000004 NO Predicted change in Energy=-2.009139D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963065 7.943626 6.660933 2 9 0 -2.017623 10.800391 2.891136 3 9 0 2.343914 9.541013 -0.062682 4 8 0 1.107461 8.410665 4.434440 5 7 0 1.136162 11.165367 5.059630 6 7 0 2.178859 10.894575 5.869991 7 7 0 2.712439 12.542358 4.419270 8 7 0 -0.481844 7.355706 6.489847 9 7 0 3.710810 4.230056 12.044751 10 6 0 3.096945 11.744497 5.450736 11 6 0 1.473366 12.143674 4.199505 12 6 0 -0.086389 10.390976 5.135927 13 6 0 -0.045358 9.171868 4.179309 14 6 0 -1.329332 8.305124 4.363568 15 6 0 -1.300559 7.076331 3.444782 16 6 0 -1.461623 7.858345 5.796298 17 6 0 -2.194854 7.254246 8.033331 18 6 0 -0.875565 7.013299 7.768701 19 6 0 2.937372 4.703006 11.324604 20 6 0 0.107869 6.426486 8.697199 21 6 0 -0.142416 6.376751 10.074657 22 6 0 0.779870 5.809634 10.939788 23 6 0 1.975709 5.289859 10.430402 24 6 0 2.242101 5.342177 9.058074 25 6 0 1.310310 5.908369 8.200776 26 6 0 0.057524 9.665801 2.741240 27 6 0 1.171724 9.358320 1.961512 28 6 0 1.260261 9.850191 0.668260 29 6 0 0.278752 10.647973 0.102635 30 6 0 -0.837666 10.960981 0.871640 31 6 0 -0.925918 10.468059 2.162616 32 1 0 4.074893 11.795143 5.907740 33 1 0 0.791980 12.527156 3.452276 34 1 0 0.984167 7.984361 5.301527 35 1 0 -2.195673 8.924092 4.116279 36 1 0 -2.751510 7.048834 8.935529 37 1 0 -1.056122 6.799149 10.478817 38 1 0 0.585209 5.774203 12.005610 39 1 0 3.171185 4.938530 8.671773 40 1 0 1.505903 5.946675 7.135452 41 1 0 1.964079 8.743453 2.368306 42 1 0 0.391089 11.011744 -0.911545 43 1 0 -1.638641 11.581015 0.486655 44 1 0 -0.933304 11.037690 4.900447 45 1 0 -0.173303 10.049983 6.169143 46 1 0 -0.411236 6.478194 3.653649 47 1 0 -2.187172 6.460186 3.608854 48 1 0 -1.280140 7.382875 2.396572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823519 0.000000 3 F 8.713362 5.416095 0.000000 4 O 4.663108 4.225958 4.799022 0.000000 5 N 5.454122 3.844728 5.507747 2.824902 0.000000 6 N 5.981060 5.147126 6.087363 3.062436 1.348047 7 N 7.640990 5.267174 5.406642 4.432502 2.188793 8 N 2.555656 5.212982 7.462983 2.804198 4.379152 9 N 9.344341 12.640130 13.291523 9.064863 10.174441 10 C 7.254993 5.796696 5.984996 4.013146 2.081592 11 C 6.586421 3.962731 5.069314 3.758249 1.345588 12 C 4.073135 2.989376 5.801237 2.416402 1.449184 13 C 4.022443 2.863792 4.882559 1.404818 2.478910 14 C 2.842121 2.977945 5.883184 2.440107 3.839812 15 C 3.722870 3.832665 5.626646 2.925479 5.026485 16 C 1.734704 4.171898 7.186176 2.959714 4.269374 17 C 1.717227 6.248897 9.559035 5.019423 5.935944 18 C 2.539747 6.279888 8.836569 4.123387 5.350306 19 C 8.189420 11.526207 12.386637 8.035525 9.179126 20 C 3.984813 7.573581 9.562201 4.807002 6.061871 21 C 4.697305 8.642219 10.906880 6.124626 7.050964 22 C 6.072239 9.874939 11.722789 7.013717 7.961600 23 C 6.755951 10.156436 11.327519 6.815045 8.004474 24 C 6.293455 9.271918 10.041353 5.664010 7.149838 25 C 4.977462 7.949798 9.085657 4.526358 6.126430 26 C 5.239642 2.369810 3.620101 2.354710 2.964303 27 C 6.417352 3.621561 2.346225 2.649066 3.586784 28 C 7.575196 4.072908 1.343195 4.034810 4.585763 29 C 7.799625 3.615565 2.348954 4.945386 5.057139 30 C 6.865688 2.344451 3.607177 4.793869 4.634333 31 C 5.545952 1.353885 4.062410 3.678136 3.623686 32 H 8.058184 6.870821 6.612362 4.736133 3.122827 33 H 6.738293 3.345215 4.866260 4.243781 2.134601 34 H 4.174959 4.769774 5.748636 0.974052 3.193809 35 H 2.832926 2.247926 6.200980 3.357905 4.124845 36 H 2.453405 7.151745 10.636828 6.083259 6.861664 37 H 4.418427 8.631762 11.410577 6.619106 7.296407 38 H 6.772165 10.728976 12.764230 8.034070 8.809928 39 H 7.120611 9.731439 9.907469 5.854030 7.480801 40 H 4.917790 7.347653 8.089169 3.677698 5.628542 41 H 6.583549 4.512016 2.586519 2.261294 3.714073 42 H 8.832108 4.506323 2.587884 5.988185 6.019441 43 H 7.287414 2.556273 4.508229 5.759966 5.365109 44 H 4.097862 2.295514 6.132932 3.359039 2.079503 45 H 3.530067 3.835356 6.740258 2.708674 2.046900 46 H 4.207503 4.673680 5.548228 2.578860 5.132330 47 H 3.481062 4.402413 6.595636 3.916704 5.940373 48 H 4.618599 3.530989 4.882547 3.303013 5.218969 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470700 6.433668 0.000000 9 N 9.213595 11.324268 7.629220 0.000000 10 C 1.319479 1.359539 5.757514 10.016221 0.000000 11 C 2.201929 1.320056 5.656248 11.365710 2.088284 12 C 2.433888 3.602149 3.346991 10.005374 3.473433 13 C 3.282266 4.361563 2.971119 10.019754 4.255469 14 C 4.613239 5.856037 2.478042 10.050362 5.709917 15 C 5.706748 6.850637 3.165559 10.352515 6.719648 16 C 4.741016 6.423314 1.301393 8.886040 6.000177 17 C 6.087808 8.068896 2.308038 7.753327 7.405086 18 C 5.291399 7.393439 1.381205 6.860458 6.598335 19 C 8.286354 10.449386 6.488662 1.157800 9.171172 20 C 5.678550 7.904957 2.466499 5.386241 6.910524 21 C 6.593805 8.840153 3.731545 4.830830 7.790174 22 C 7.315507 9.569825 4.876909 3.508051 8.409586 23 C 7.228517 9.448556 5.082840 2.596128 8.229009 24 C 6.402890 8.578014 4.250878 3.509153 7.398199 25 C 5.572179 7.763733 2.869474 4.832730 6.694414 26 C 3.974800 4.258983 4.436160 11.377572 4.571698 27 C 4.318635 4.307258 5.220207 11.593867 4.644889 28 C 5.384475 4.840110 6.568733 12.923453 5.462040 29 C 6.077303 5.305173 7.225926 13.985092 6.143839 30 C 5.838438 5.262099 6.684973 13.814210 6.087954 31 C 4.854502 4.757399 5.348725 12.572530 5.350182 32 H 2.099379 2.151779 6.388372 9.748128 1.080648 33 H 3.230186 2.150226 6.131342 12.296018 3.149486 34 H 3.196840 4.953851 1.989095 8.185380 4.315637 35 H 5.108311 6.105179 3.321275 10.944459 6.143880 36 H 6.963892 8.968285 3.350659 7.705475 8.270276 37 H 6.962679 9.159946 4.068345 5.637023 8.184500 38 H 8.148850 10.386798 5.836385 3.486446 9.215184 39 H 6.656513 8.724244 4.893686 3.488568 7.530059 40 H 5.151308 7.234390 2.520578 5.648859 6.243751 41 H 4.115247 4.381573 4.989537 10.819214 4.448711 42 H 7.014206 6.012407 8.301158 14.995914 6.952496 43 H 6.635120 5.943192 7.431671 14.705196 6.862550 44 H 3.262830 3.973286 4.035717 10.906546 4.128596 45 H 2.517041 4.195413 2.730783 9.136774 3.752600 46 H 5.578995 6.864226 2.969685 9.615403 6.578055 47 H 6.621086 7.852119 3.465577 10.532048 7.696646 48 H 6.030037 6.830246 4.170481 11.310933 6.892789 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337448 1.550170 0.000000 14 C 4.755680 2.547985 1.560059 0.000000 15 C 5.825996 3.914212 2.550751 1.534577 0.000000 16 C 5.433962 2.956616 2.519087 1.506595 2.483368 17 C 7.215300 4.762316 4.811558 3.914158 4.678268 18 C 6.676629 4.354653 4.269941 3.670102 4.345212 19 C 10.405473 8.932852 8.939946 8.923903 9.256583 20 C 7.401356 5.332690 5.288849 4.937124 5.476665 21 C 8.389610 6.364605 6.525122 6.143609 6.766531 22 C 9.275366 7.444723 7.595373 7.343220 7.880852 23 C 9.276378 7.635778 7.630915 7.538010 7.919867 24 C 8.393867 6.804078 6.610699 6.600953 6.860523 25 C 7.410518 5.606945 5.353546 5.237968 5.549797 26 C 3.204840 2.506216 1.524008 2.531158 3.007443 27 C 3.585777 3.567371 2.536667 3.624138 3.676921 28 C 4.216061 4.697442 3.806866 4.769541 4.686274 29 C 4.522009 5.053059 4.347782 5.121565 5.140116 30 C 4.220702 4.367318 3.843092 4.414620 4.682503 31 C 3.565552 3.090522 2.553928 3.112108 3.645287 32 H 3.131690 4.459108 5.181266 6.615916 7.564974 33 H 1.081526 2.858230 3.533790 4.812065 5.838687 34 H 4.330549 2.639188 1.931183 2.516929 3.080907 35 H 4.882056 2.764147 2.165460 1.093078 2.160176 36 H 8.138605 5.719245 5.869596 4.950120 5.679289 37 H 8.625080 6.510613 6.806999 6.303878 7.043737 38 H 10.114062 8.304106 8.555274 8.274771 8.862247 39 H 8.648576 7.269331 6.960570 7.081613 7.203341 40 H 6.857378 5.126920 4.641881 4.613478 4.772148 41 H 3.893019 3.818178 2.738815 3.875533 3.820465 42 H 5.345599 6.097972 5.430693 6.173529 6.109561 43 H 4.877133 5.043948 4.688095 5.085036 5.399722 44 H 2.739814 1.091309 2.188556 2.812826 4.236295 45 H 3.312783 1.091497 2.178737 2.764243 4.187536 46 H 5.995610 4.196729 2.768766 2.164384 1.091919 47 H 6.786047 4.711301 3.502286 2.170087 1.092080 48 H 5.787708 4.240021 2.811287 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737538 6.609164 5.702665 0.000000 20 C 3.595658 2.535438 1.474314 4.228442 0.000000 21 C 4.715908 3.024816 2.502026 3.721408 1.400894 22 C 5.973023 4.402656 3.774264 2.455102 2.421011 23 C 6.315639 5.195995 4.264348 1.438328 2.790114 24 C 5.539662 4.938895 3.764967 2.455422 2.420930 25 C 4.155422 3.758404 2.487088 3.722705 1.400266 26 C 3.861099 6.236588 5.760364 10.324582 6.780055 27 C 4.887742 7.254513 6.588927 10.604572 7.422730 28 C 6.137823 8.539380 7.938889 11.952568 8.804182 29 C 6.574856 8.973965 8.562235 12.974724 9.576883 30 C 5.853881 8.177509 7.947017 12.754514 9.093682 31 C 4.505688 6.812054 6.585293 11.493600 7.752664 32 H 6.794395 8.027927 7.129953 8.996375 7.234697 33 H 5.689548 7.596764 7.198253 11.304582 8.074367 34 H 2.498512 4.254644 3.238597 7.131602 3.837377 35 H 2.120639 4.258131 4.328280 9.804370 5.703435 36 H 3.489110 1.079825 2.209507 6.601058 2.936012 37 H 4.817916 2.735732 2.724553 4.588809 2.160536 38 H 6.862122 5.069347 4.649797 2.672808 3.405717 39 H 6.185191 5.879160 4.636420 2.673509 3.405666 40 H 3.775451 4.026355 2.685159 4.598348 2.150296 41 H 4.926456 7.183799 6.342024 9.873590 6.990618 42 H 7.640132 10.040752 9.640469 14.000252 10.650482 43 H 6.487057 8.716801 8.629861 13.627473 9.850508 44 H 3.345131 5.071580 4.942260 9.817339 6.063215 45 H 2.569447 3.921481 3.503313 8.052654 4.427172 46 H 2.756641 4.792197 4.175594 8.556168 5.070458 47 H 2.695585 4.495173 4.396655 9.427695 5.582079 48 H 3.437607 5.711943 5.400003 10.231268 6.522204 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791004 2.428474 1.398923 0.000000 25 C 2.416862 2.791649 2.407601 1.387000 0.000000 26 C 8.039703 9.088895 9.052707 7.960433 6.744946 27 C 8.742987 9.662099 9.429785 8.224129 7.130903 28 C 10.124850 11.048130 10.798514 9.574715 8.501721 29 C 10.856424 11.878743 11.758053 10.592738 9.439695 30 C 10.305050 11.424553 11.465018 10.395847 9.157452 31 C 8.941647 10.082132 10.177891 9.157420 7.889921 32 H 8.031679 8.485576 8.196326 7.411106 6.896016 33 H 9.086061 10.059229 10.122941 9.227771 8.162430 34 H 5.161043 6.046583 5.877827 4.761846 3.580748 35 H 6.797579 8.069324 8.395012 7.546211 6.170058 36 H 2.925180 4.245387 5.260726 5.278622 4.282395 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408798 3.875633 39 H 3.875114 3.408974 2.155311 1.084138 2.150646 40 H 3.397182 3.875420 3.392465 2.145665 1.083807 41 H 8.332253 9.136736 8.770680 7.509924 6.517884 42 H 11.935846 12.948637 12.801982 11.617381 10.484455 43 H 11.011486 12.183022 12.309357 11.289485 10.019126 44 H 7.008731 8.169527 8.490013 7.733559 6.498916 45 H 5.361588 6.453538 6.740575 6.028560 4.845782 46 H 6.427433 7.413065 7.282446 6.126870 4.895384 47 H 6.781931 7.935310 8.076680 7.110725 5.798503 48 H 7.826857 8.927781 8.917605 7.806807 6.524828 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540765 5.471673 6.257567 7.030357 7.084587 33 H 3.038479 3.522514 3.890524 3.874897 3.430501 34 H 3.200153 3.616440 5.002471 5.883954 5.639436 35 H 2.741854 4.021310 4.968900 5.020347 4.064576 36 H 7.287552 8.328409 9.606750 10.007812 9.164824 37 H 8.326344 9.168268 10.531928 11.147219 10.472174 38 H 10.062382 10.680533 12.066684 12.865783 12.364972 39 H 8.198366 8.280096 9.582915 10.695515 10.638744 40 H 5.936228 6.206500 7.557933 8.548018 8.358883 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874755 3.381178 2.166665 1.083613 44 H 2.743355 3.986071 4.912564 4.963865 4.030672 45 H 3.457080 4.471203 5.688123 6.112648 5.416165 46 H 3.348591 3.696514 4.803833 5.520222 5.293089 47 H 4.008414 4.732346 5.658977 5.992655 5.437891 48 H 2.668312 3.178569 3.940602 4.284059 3.914593 31 32 33 34 35 31 C 0.000000 32 H 6.387113 0.000000 33 H 2.975613 4.164453 0.000000 34 H 4.435080 4.943899 4.908529 0.000000 35 H 2.795158 7.125466 4.727477 3.521262 0.000000 36 H 7.803604 8.848431 8.522582 5.294947 5.201031 37 H 9.090492 8.496000 9.251910 5.689625 6.804106 38 H 11.009101 9.252763 10.899755 7.070268 8.938493 39 H 9.472648 7.447799 9.512677 5.041695 8.089524 40 H 7.147430 6.504733 7.574840 2.790636 5.628684 41 H 3.371744 5.127957 4.106729 3.184373 4.515703 42 H 3.388299 7.790172 4.636822 6.936790 6.027324 43 H 2.134360 7.878990 3.949431 6.557289 4.532515 44 H 2.796471 5.164341 2.700428 3.627723 2.583755 45 H 4.097984 4.600118 3.801253 2.521763 3.093843 46 H 4.290349 7.312744 6.170755 2.632715 3.062786 47 H 4.443581 8.541668 6.760768 3.904567 2.515628 48 H 3.114252 7.776425 5.645513 3.731974 2.484138 36 37 38 39 40 36 H 0.000000 37 H 2.306170 0.000000 38 H 4.709965 2.464869 0.000000 39 H 6.292953 4.959580 4.301173 0.000000 40 H 4.751905 4.297531 4.959421 2.479879 0.000000 41 H 8.260564 8.870305 10.178180 7.461115 5.545951 42 H 11.070025 12.230320 13.939957 11.681303 9.573500 43 H 9.652078 11.092740 13.090107 11.586768 9.265012 44 H 5.958081 7.007034 8.971818 8.262535 6.071524 45 H 4.827726 5.469971 7.274749 6.601190 4.537689 46 H 5.805236 6.863075 8.440601 6.354988 4.010098 47 H 5.388733 6.970693 8.869170 7.527322 5.132192 48 H 6.710773 8.106393 9.919725 8.072624 5.681698 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479965 5.961035 4.502694 0.000000 45 H 4.552119 7.167961 6.064812 1.778415 0.000000 46 H 3.525000 6.483656 6.129858 4.755634 4.375157 47 H 4.897464 6.913619 6.022616 4.918733 4.847411 48 H 3.518085 5.187035 4.626088 4.443799 4.750878 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775862 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361362 0.0722606 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9199925615 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000003 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1637. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3476 3337. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1637. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 1278 224. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000055 -0.000003416 -0.000001546 2 9 -0.000001000 -0.000001424 -0.000000319 3 9 0.000001395 0.000003438 0.000001105 4 8 0.000000561 0.000000979 0.000000344 5 7 -0.000002321 0.000000853 0.000001074 6 7 -0.000002261 0.000001537 0.000001444 7 7 -0.000003223 0.000002466 0.000002192 8 7 0.000000689 -0.000001139 -0.000000737 9 7 0.000001227 0.000001216 0.000000167 10 6 -0.000002979 0.000002616 0.000002007 11 6 -0.000002730 0.000001478 0.000001575 12 6 -0.000001635 -0.000000426 0.000000311 13 6 -0.000000122 0.000000086 0.000000019 14 6 0.000000634 -0.000001261 -0.000000756 15 6 0.000002191 -0.000000913 -0.000001076 16 6 0.000000473 -0.000001619 -0.000000902 17 6 0.000000069 -0.000002974 -0.000001386 18 6 0.000000406 -0.000001775 -0.000000977 19 6 0.000001019 0.000000727 -0.000000073 20 6 0.000000584 -0.000001163 -0.000000662 21 6 0.000000067 -0.000001692 -0.000000801 22 6 0.000000334 -0.000001188 -0.000000595 23 6 0.000000904 0.000000087 -0.000000217 24 6 0.000001436 0.000000664 -0.000000072 25 6 0.000001274 0.000000044 -0.000000374 26 6 0.000000040 0.000000521 0.000000210 27 6 0.000000716 0.000001780 0.000000554 28 6 0.000000699 0.000002233 0.000000832 29 6 0.000000277 0.000001497 0.000000578 30 6 -0.000000325 0.000000232 0.000000189 31 6 -0.000000462 -0.000000232 0.000000064 32 1 -0.000003206 0.000003304 0.000002475 33 1 -0.000002872 0.000001009 0.000001348 34 1 0.000000553 0.000000639 0.000000112 35 1 0.000000181 -0.000001959 -0.000000930 36 1 -0.000000061 -0.000003822 -0.000001699 37 1 -0.000000476 -0.000002672 -0.000001073 38 1 -0.000000169 -0.000001604 -0.000000692 39 1 0.000001937 0.000001652 0.000000134 40 1 0.000001651 0.000000574 -0.000000271 41 1 0.000001077 0.000002393 0.000000735 42 1 0.000000345 0.000001886 0.000000741 43 1 -0.000000755 -0.000000386 0.000000057 44 1 -0.000002101 -0.000000999 0.000000181 45 1 -0.000001694 -0.000000674 0.000000245 46 1 0.000002621 -0.000000177 -0.000000902 47 1 0.000002659 -0.000001786 -0.000001641 48 1 0.000002319 -0.000000610 -0.000000993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003822 RMS 0.000001441 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 0.000000080 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= -8.64D-12 DEPred=-2.01D-11 R= 4.30D-01 Trust test= 4.30D-01 RLast= 3.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04585 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-1.45070502D-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= 2.21330453D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004352 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 -0.00000 0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 -0.00000 0.00000 0.00000 0.00000 3.24509 R3 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 0.00000 0.00000 0.00000 0.00000 2.65472 R6 1.84069 0.00000 0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 0.00000 0.00000 0.00000 0.00000 2.54744 R8 2.54279 0.00000 0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 0.00000 0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 -0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 0.00000 0.00000 0.00000 0.00000 2.45928 R14 2.61010 0.00000 0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 0.00000 0.00000 -0.00000 -0.00000 2.18792 R16 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 R17 2.04379 0.00000 0.00000 0.00000 0.00000 2.04379 R18 2.92940 -0.00000 0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.94808 -0.00000 0.00000 0.00000 0.00000 2.94809 R22 2.87996 -0.00000 0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 0.00000 0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 -0.00000 0.00000 -0.00000 -0.00000 2.84705 R25 2.06562 -0.00000 0.00000 -0.00000 -0.00000 2.06562 R26 2.06343 0.00000 0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 -0.00000 0.00000 0.00000 0.00000 2.06373 R28 2.06416 -0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58320 0.00000 0.00000 0.00000 0.00000 2.58320 R30 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 0.00000 0.00000 0.00000 0.00000 2.78605 R32 2.71805 -0.00000 0.00000 0.00000 0.00000 2.71805 R33 2.64731 -0.00000 0.00000 -0.00000 -0.00000 2.64731 R34 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R35 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R37 2.64540 -0.00000 0.00000 -0.00000 -0.00000 2.64540 R38 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 R39 2.64358 -0.00000 0.00000 0.00000 0.00000 2.64358 R40 2.62105 0.00000 0.00000 -0.00000 -0.00000 2.62105 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63477 0.00000 0.00000 0.00000 0.00000 2.63477 R44 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R45 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R46 2.04525 -0.00000 0.00000 -0.00000 -0.00000 2.04525 R47 2.61831 -0.00000 0.00000 0.00000 0.00000 2.61831 R48 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61669 0.00000 0.00000 0.00000 0.00000 2.61670 R51 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 A1 1.56221 -0.00000 0.00000 -0.00000 -0.00000 1.56220 A2 1.87019 -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 0.000269 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-4.473439D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963046 7.943670 6.660943 2 9 0 -2.017631 10.800368 2.891127 3 9 0 2.343932 9.541041 -0.062673 4 8 0 1.107472 8.410678 4.434446 5 7 0 1.136140 11.165383 5.059631 6 7 0 2.178844 10.894596 5.869985 7 7 0 2.712399 12.542397 4.419275 8 7 0 -0.481839 7.355691 6.489841 9 7 0 3.710790 4.230003 12.044741 10 6 0 3.096918 11.744531 5.450732 11 6 0 1.473330 12.143699 4.199512 12 6 0 -0.086402 10.390977 5.135925 13 6 0 -0.045354 9.171869 4.179309 14 6 0 -1.329320 8.305110 4.363562 15 6 0 -1.300522 7.076310 3.444787 16 6 0 -1.461614 7.858344 5.796296 17 6 0 -2.194838 7.254290 8.033342 18 6 0 -0.875557 7.013310 7.768703 19 6 0 2.937356 4.702963 11.324596 20 6 0 0.107871 6.426483 8.697199 21 6 0 -0.142385 6.376806 10.074664 22 6 0 0.779894 5.809676 10.939794 23 6 0 1.975699 5.289830 10.430397 24 6 0 2.242062 5.342089 9.058061 25 6 0 1.310277 5.908295 8.200765 26 6 0 0.057529 9.665802 2.741239 27 6 0 1.171736 9.358334 1.961516 28 6 0 1.260271 9.850206 0.668265 29 6 0 0.278756 10.647977 0.102635 30 6 0 -0.837670 10.960971 0.871635 31 6 0 -0.925920 10.468048 2.162612 32 1 0 4.074868 11.795184 5.907733 33 1 0 0.791937 12.527181 3.452288 34 1 0 0.984177 7.984368 5.301529 35 1 0 -2.195667 8.924064 4.116261 36 1 0 -2.751489 7.048899 8.935549 37 1 0 -1.056063 6.799261 10.478830 38 1 0 0.585257 5.774289 12.005621 39 1 0 3.171119 4.938387 8.671753 40 1 0 1.505847 5.946558 7.135436 41 1 0 1.964096 8.743476 2.368313 42 1 0 0.391092 11.011748 -0.911545 43 1 0 -1.638650 11.580996 0.486647 44 1 0 -0.933325 11.037680 4.900441 45 1 0 -0.173315 10.049984 6.169141 46 1 0 -0.411199 6.478181 3.653673 47 1 0 -2.187134 6.460160 3.608851 48 1 0 -1.280090 7.382846 2.396576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823489 0.000000 3 F 8.713359 5.416095 0.000000 4 O 4.663100 4.225958 4.799024 0.000000 5 N 5.454077 3.844726 5.507744 2.824903 0.000000 6 N 5.981020 5.147123 6.087347 3.062427 1.348047 7 N 7.640945 5.267171 5.406641 4.432507 2.188793 8 N 2.555657 5.212984 7.462988 2.804204 4.379168 9 N 9.344340 12.640140 13.291535 9.064872 10.174481 10 C 7.254951 5.796692 5.984981 4.013142 2.081592 11 C 6.586374 3.962729 5.069319 3.758257 1.345587 12 C 4.073091 2.989375 5.801236 2.416401 1.449184 13 C 4.022425 2.863791 4.882559 1.404818 2.478910 14 C 2.842122 2.977944 5.883185 2.440107 3.839813 15 C 3.722896 3.832675 5.626653 2.925474 5.026485 16 C 1.734703 4.171890 7.186179 2.959714 4.269368 17 C 1.717227 6.248876 9.559034 5.019417 5.935910 18 C 2.539747 6.279880 8.836571 4.123386 5.350300 19 C 8.189419 11.526215 12.386648 8.035534 9.179163 20 C 3.984812 7.573580 9.562207 4.807006 6.061882 21 C 4.697306 8.642202 10.906868 6.124610 7.050933 22 C 6.072240 9.874927 11.722780 7.013706 7.961584 23 C 6.755949 10.156441 11.327529 6.815053 8.004506 24 C 6.293453 9.271940 10.041383 5.664040 7.149913 25 C 4.977459 7.949818 9.085687 4.526391 6.126501 26 C 5.239627 2.369810 3.620101 2.354711 2.964302 27 C 6.417344 3.621561 2.346225 2.649068 3.586782 28 C 7.575188 4.072907 1.343196 4.034812 4.585760 29 C 7.799612 3.615564 2.348954 4.945387 5.057136 30 C 6.865669 2.344451 3.607177 4.793870 4.634330 31 C 5.545931 1.353885 4.062410 3.678136 3.623684 32 H 8.058146 6.870816 6.612340 4.736126 3.122827 33 H 6.738244 3.345214 4.866279 4.243795 2.134601 34 H 4.174953 4.769775 5.748638 0.974051 3.193816 35 H 2.832922 2.247925 6.200977 3.357906 4.124850 36 H 2.453406 7.151720 10.636827 6.083252 6.861621 37 H 4.418430 8.631727 11.410549 6.619073 7.296335 38 H 6.772167 10.728955 12.764211 8.034049 8.809889 39 H 7.120608 9.731474 9.907515 5.854077 7.480911 40 H 4.917784 7.347688 8.089219 3.677762 5.628657 41 H 6.583547 4.512016 2.586519 2.261296 3.714072 42 H 8.832096 4.506323 2.587884 5.988186 6.019438 43 H 7.287393 2.556273 4.508229 5.759966 5.365107 44 H 4.097808 2.295513 6.132931 3.359039 2.079503 45 H 3.530018 3.835356 6.740257 2.708673 2.046900 46 H 4.207524 4.673693 5.548251 2.578859 5.132332 47 H 3.481107 4.402416 6.595641 3.916702 5.940373 48 H 4.618625 3.531007 4.882545 3.302999 5.218967 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470716 6.433686 0.000000 9 N 9.213646 11.324327 7.629218 0.000000 10 C 1.319479 1.359539 5.757532 10.016283 0.000000 11 C 2.201929 1.320056 5.656264 11.365757 2.088283 12 C 2.433889 3.602150 3.347002 10.005399 3.473434 13 C 3.282260 4.361565 2.971125 10.019764 4.255466 14 C 4.613237 5.856039 2.478040 10.050358 5.709916 15 C 5.706740 6.850640 3.165541 10.352483 6.719642 16 C 4.741011 6.423310 1.301393 8.886039 6.000173 17 C 6.087778 8.068862 2.308039 7.753326 7.405054 18 C 5.291396 7.393436 1.381204 6.860457 6.598333 19 C 8.286401 10.449439 6.488660 1.157800 9.171228 20 C 5.678565 7.904973 2.466499 5.386240 6.910542 21 C 6.593774 8.840120 3.731541 4.830830 7.790142 22 C 7.315493 9.569810 4.876906 3.508051 8.409572 23 C 7.228557 9.448600 5.082839 2.596128 8.229056 24 C 6.402980 8.578110 4.250880 3.509153 7.398301 25 C 5.572265 7.763821 2.869477 4.832729 6.694507 26 C 3.974791 4.258984 4.436164 11.377582 4.571691 27 C 4.318622 4.307259 5.220212 11.593877 4.644878 28 C 5.384461 4.840108 6.568737 12.923464 5.462027 29 C 6.077292 5.305170 7.225929 13.985104 6.143827 30 C 5.838429 5.262095 6.684976 13.814221 6.087945 31 C 4.854495 4.757396 5.348728 12.572540 5.350175 32 H 2.099379 2.151779 6.388390 9.748199 1.080648 33 H 3.230186 2.150226 6.131357 12.296061 3.149486 34 H 3.196842 4.953862 1.989101 8.185388 4.315642 35 H 5.108315 6.105183 3.321277 10.944461 6.143883 36 H 6.963853 8.968239 3.350659 7.705472 8.270234 37 H 6.962603 9.159865 4.068339 5.637024 8.184419 38 H 8.148809 10.386753 5.836381 3.486446 9.215140 39 H 6.656646 8.724388 4.893689 3.488567 7.530211 40 H 5.151443 7.234527 2.520584 5.648859 6.243895 41 H 4.115232 4.381575 4.989543 10.819225 4.448699 42 H 7.014194 6.012403 8.301161 14.995926 6.952484 43 H 6.635113 5.943188 7.431672 14.705207 6.862542 44 H 3.262833 3.973285 4.035725 10.906570 4.128597 45 H 2.517044 4.195414 2.730797 9.136800 3.752602 46 H 5.578986 6.864235 2.969658 9.615358 6.578051 47 H 6.621081 7.852122 3.465561 10.532015 7.696643 48 H 6.030023 6.830245 4.170464 11.310897 6.892777 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337452 1.550169 0.000000 14 C 4.755684 2.547985 1.560060 0.000000 15 C 5.826002 3.914211 2.550752 1.534577 0.000000 16 C 5.433956 2.956607 2.519084 1.506594 2.483369 17 C 7.215264 4.762283 4.811545 3.914158 4.678281 18 C 6.676623 4.354644 4.269938 3.670100 4.345206 19 C 10.405516 8.932876 8.939956 8.923899 9.256553 20 C 7.401367 5.332695 5.288852 4.937121 5.476649 21 C 8.389578 6.364578 6.525106 6.143602 6.766524 22 C 9.275350 7.444708 7.595363 7.343214 7.880838 23 C 9.276413 7.635797 7.630923 7.538006 7.919841 24 C 8.393947 6.804128 6.610727 6.600953 6.860486 25 C 7.410593 5.606995 5.353575 5.237969 5.549762 26 C 3.204845 2.506216 1.524008 2.531159 3.007449 27 C 3.585783 3.567370 2.536667 3.624139 3.676926 28 C 4.216066 4.697441 3.806866 4.769542 4.686282 29 C 4.522012 5.053058 4.347782 5.121565 5.140127 30 C 4.220702 4.367317 3.843091 4.414620 4.682514 31 C 3.565553 3.090521 2.553927 3.112108 3.645297 32 H 3.131690 4.459109 5.181261 6.615914 7.564964 33 H 1.081526 2.858230 3.533799 4.812072 5.838701 34 H 4.330560 2.639192 1.931184 2.516928 3.080895 35 H 4.882061 2.764153 2.165462 1.093078 2.160175 36 H 8.138558 5.719205 5.869581 4.950120 5.679306 37 H 8.625004 6.510553 6.806965 6.303868 7.043740 38 H 10.114020 8.304074 8.555254 8.274763 8.862239 39 H 8.648697 7.269405 6.960612 7.081615 7.203295 40 H 6.857497 5.127003 4.641933 4.613482 4.772099 41 H 3.893027 3.818177 2.738816 3.875535 3.820467 42 H 5.345601 6.097971 5.430693 6.173529 6.109571 43 H 4.877132 5.043947 4.688095 5.085035 5.399733 44 H 2.739811 1.091309 2.188556 2.812826 4.236297 45 H 3.312782 1.091497 2.178737 2.764245 4.187534 46 H 5.995623 4.196729 2.768770 2.164384 1.091919 47 H 6.786052 4.711300 3.502286 2.170086 1.092080 48 H 5.787713 4.240021 2.811283 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737536 6.609163 5.702664 0.000000 20 C 3.595657 2.535437 1.474314 4.228441 0.000000 21 C 4.715905 3.024820 2.502026 3.721409 1.400894 22 C 5.973020 4.402659 3.774264 2.455102 2.421011 23 C 6.315637 5.195994 4.264347 1.438328 2.790113 24 C 5.539663 4.938891 3.764966 2.455422 2.420930 25 C 4.155424 3.758399 2.487087 3.722705 1.400266 26 C 3.861097 6.236578 5.760361 10.324592 6.780058 27 C 4.887743 7.254508 6.588927 10.604582 7.422734 28 C 6.137823 8.539375 7.938890 11.952578 8.804187 29 C 6.574854 8.973956 8.562233 12.974735 9.576886 30 C 5.853877 8.177496 7.947013 12.754523 9.093684 31 C 4.505683 6.812039 6.585288 11.493610 7.752665 32 H 6.794391 8.027898 7.129953 8.996440 7.234718 33 H 5.689543 7.596727 7.198246 11.304621 8.074377 34 H 2.498513 4.254639 3.238597 7.131610 3.837381 35 H 2.120639 4.258130 4.328280 9.804372 5.703437 36 H 3.489110 1.079825 2.209506 6.601054 2.936010 37 H 4.817910 2.735740 2.724553 4.588809 2.160535 38 H 6.862119 5.069351 4.649797 2.672808 3.405716 39 H 6.185193 5.879155 4.636419 2.673508 3.405666 40 H 3.775452 4.026346 2.685157 4.598349 2.150295 41 H 4.926460 7.183799 6.342027 9.873600 6.990624 42 H 7.640131 10.040744 9.640467 14.000263 10.650485 43 H 6.487052 8.716785 8.629856 13.627483 9.850508 44 H 3.345119 5.071541 4.942249 9.817361 6.063217 45 H 2.569438 3.921442 3.503303 8.052678 4.427178 46 H 2.756638 4.792204 4.175580 8.556125 5.070431 47 H 2.695591 4.495200 4.396655 9.427665 5.582067 48 H 3.437608 5.711955 5.399996 10.231235 6.522187 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428475 1.398923 0.000000 25 C 2.416863 2.791650 2.407601 1.387000 0.000000 26 C 8.039688 9.088884 9.052715 7.960459 6.744973 27 C 8.742974 9.662090 9.429794 8.224157 7.130932 28 C 10.124836 11.048120 10.798523 9.574743 8.501748 29 C 10.856409 11.878733 11.758062 10.592765 9.439721 30 C 10.305034 11.424542 11.465025 10.395871 9.157475 31 C 8.941631 10.082121 10.177898 9.157444 7.889945 32 H 8.031647 8.485564 8.196379 7.411219 6.896116 33 H 9.086030 10.059213 10.122971 9.227844 8.162497 34 H 5.161028 6.046573 5.877834 4.761874 3.580780 35 H 6.797577 8.069323 8.395014 7.546215 6.170063 36 H 2.925187 4.245391 5.260722 5.278614 4.282386 37 H 1.084724 2.136002 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875115 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332240 9.136728 8.770690 7.509955 6.517916 42 H 11.935831 12.948627 12.801991 11.617408 10.484480 43 H 11.011470 12.183011 12.309364 11.289509 10.019148 44 H 7.008703 8.169512 8.490030 7.733604 6.498960 45 H 5.361558 6.453522 6.740595 6.028613 4.845836 46 H 6.427415 7.413040 7.282407 6.126819 4.895335 47 H 6.781938 7.935307 8.076654 7.110679 5.798458 48 H 7.826847 8.927764 8.917576 7.806768 6.524793 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540755 5.471657 6.257549 7.030342 7.084576 33 H 3.038492 3.522533 3.890542 3.874911 3.430510 34 H 3.200154 3.616441 5.002472 5.883955 5.639437 35 H 2.741852 4.021308 4.968896 5.020342 4.064572 36 H 7.287540 8.328404 9.606744 10.007802 9.164808 37 H 8.326311 9.168237 10.531898 11.147187 10.472140 38 H 10.062362 10.680513 12.066664 12.865762 12.364951 39 H 8.198407 8.280141 9.582960 10.695558 10.638784 40 H 5.936275 6.206552 7.557981 8.548062 8.358923 41 H 2.150525 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166664 1.083613 44 H 2.743355 3.986071 4.912563 4.963865 4.030671 45 H 3.457080 4.471202 5.688121 6.112648 5.416164 46 H 3.348607 3.696533 4.803855 5.520245 5.293110 47 H 4.008416 4.732349 5.658981 5.992660 5.437895 48 H 2.668315 3.178566 3.940604 4.284068 3.914608 31 32 33 34 35 31 C 0.000000 32 H 6.387104 0.000000 33 H 2.975622 4.164453 0.000000 34 H 4.435081 4.943902 4.908544 0.000000 35 H 2.795154 7.125468 4.727482 3.521264 0.000000 36 H 7.803586 8.848392 8.522534 5.294941 5.201030 37 H 9.090458 8.495918 9.251836 5.689596 6.804100 38 H 11.009080 9.252718 10.899714 7.070249 8.938490 39 H 9.472687 7.447968 9.512787 5.041737 8.089531 40 H 7.147471 6.504886 7.574948 2.790702 5.628690 41 H 3.371744 5.127940 4.106748 3.184375 4.515701 42 H 3.388299 7.790155 4.636836 6.936791 6.027319 43 H 2.134360 7.878980 3.949435 6.557289 4.532510 44 H 2.796470 5.164343 2.700423 3.627727 2.583760 45 H 4.097984 4.600121 3.801251 2.521767 3.093852 46 H 4.290366 7.312736 6.170777 2.632699 3.062786 47 H 4.443584 8.541663 6.760778 3.904559 2.515624 48 H 3.114266 7.776408 5.645530 3.731955 2.484141 36 37 38 39 40 36 H 0.000000 37 H 2.306189 0.000000 38 H 4.709973 2.464870 0.000000 39 H 6.292943 4.959580 4.301173 0.000000 40 H 4.751891 4.297530 4.959422 2.479881 0.000000 41 H 8.260564 8.870277 10.178161 7.461163 5.546007 42 H 11.070015 12.230288 13.939937 11.681346 9.573543 43 H 9.652059 11.092706 13.090086 11.586806 9.265049 44 H 5.958035 7.006974 8.971786 8.262604 6.071596 45 H 4.827681 5.469905 7.274716 6.601266 4.537776 46 H 5.805247 6.863069 8.440582 6.354926 4.010032 47 H 5.388767 6.970719 8.869177 7.527260 5.132124 48 H 6.710790 8.106393 9.919714 8.072576 5.681651 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479965 5.961035 4.502694 0.000000 45 H 4.552118 7.167961 6.064812 1.778415 0.000000 46 H 3.525016 6.483681 6.129878 4.755637 4.375151 47 H 4.897466 6.913623 6.022620 4.918733 4.847411 48 H 3.518075 5.187046 4.626106 4.443805 4.750877 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361369 0.0722604 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9200783030 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000001 0.000019 -0.000021 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1827. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3096 742. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1827. Iteration 1 A^-1*A deviation from orthogonality is 3.32D-15 for 2787 2668. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 -0.000000007 -0.000003379 -0.000001454 2 9 -0.000001105 -0.000001395 -0.000000303 3 9 0.000001212 0.000003472 0.000001225 4 8 0.000000426 0.000001128 0.000000096 5 7 -0.000002176 0.000000531 0.000001081 6 7 -0.000002431 0.000001555 0.000001376 7 7 -0.000003230 0.000002104 0.000001855 8 7 0.000000541 -0.000000890 -0.000000673 9 7 0.000001215 0.000001185 0.000000199 10 6 -0.000003043 0.000002808 0.000002289 11 6 -0.000002896 0.000001799 0.000001678 12 6 -0.000001496 0.000000026 0.000000430 13 6 0.000000029 -0.000000340 0.000000070 14 6 0.000000723 -0.000001042 -0.000000725 15 6 0.000002044 -0.000000923 -0.000001127 16 6 0.000000637 -0.000002023 -0.000001045 17 6 0.000000149 -0.000003139 -0.000001391 18 6 0.000000387 -0.000001826 -0.000000803 19 6 0.000001043 0.000000782 -0.000000120 20 6 0.000000589 -0.000001079 -0.000000819 21 6 0.000000082 -0.000001864 -0.000000707 22 6 0.000000108 -0.000001088 -0.000000633 23 6 0.000001064 -0.000000015 -0.000000238 24 6 0.000001395 0.000000724 -0.000000055 25 6 0.000001284 0.000000189 -0.000000339 26 6 0.000000138 0.000000485 0.000000199 27 6 0.000000594 0.000001771 0.000000679 28 6 0.000000966 0.000002202 0.000000507 29 6 0.000000260 0.000001464 0.000000647 30 6 -0.000000373 0.000000242 0.000000274 31 6 -0.000000349 -0.000000198 -0.000000084 32 1 -0.000003195 0.000003281 0.000002494 33 1 -0.000002864 0.000000980 0.000001310 34 1 0.000000475 0.000000663 0.000000096 35 1 0.000000261 -0.000001872 -0.000000948 36 1 -0.000000134 -0.000003799 -0.000001717 37 1 -0.000000483 -0.000002753 -0.000001062 38 1 -0.000000191 -0.000001664 -0.000000686 39 1 0.000001977 0.000001697 0.000000135 40 1 0.000001710 0.000000579 -0.000000250 41 1 0.000001082 0.000002376 0.000000762 42 1 0.000000364 0.000001879 0.000000730 43 1 -0.000000750 -0.000000386 0.000000068 44 1 -0.000002043 -0.000001000 0.000000250 45 1 -0.000001682 -0.000000705 0.000000213 46 1 0.000002692 -0.000000161 -0.000000856 47 1 0.000002693 -0.000001791 -0.000001633 48 1 0.000002308 -0.000000592 -0.000000996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003799 RMS 0.000001448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000275 RMS 0.000000065 Search for a local minimum. Step number 221 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 221 DE= 1.41D-11 DEPred=-4.47D-11 R=-3.15D-01 Trust test=-3.15D-01 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04585 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-6.98652936D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21330456D-03 Quartic linear search produced a step of -0.67323. Iteration 1 RMS(Cart)= 0.00003199 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 0.00000 0.00000 3.27811 R2 3.24509 -0.00000 -0.00000 0.00000 -0.00000 3.24509 R3 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R4 2.53827 -0.00000 -0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 -0.00000 -0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 -0.00000 0.00000 -0.00000 0.00000 1.84069 R7 2.54744 -0.00000 -0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 0.00000 0.00000 0.00000 0.00000 2.54279 R9 2.73856 -0.00000 -0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 -0.00000 0.00000 0.00000 0.00000 2.49345 R11 2.56916 0.00000 0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 -0.00000 -0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 -0.00000 -0.00000 0.00000 -0.00000 2.45928 R14 2.61010 0.00000 0.00000 0.00000 0.00000 2.61010 R15 2.18792 0.00000 0.00000 -0.00000 0.00000 2.18792 R16 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 R17 2.04379 0.00000 -0.00000 0.00000 0.00000 2.04379 R18 2.92940 0.00000 0.00000 0.00000 0.00000 2.92940 R19 2.06227 -0.00000 -0.00000 0.00000 -0.00000 2.06227 R20 2.06263 -0.00000 -0.00000 0.00000 -0.00000 2.06263 R21 2.94809 -0.00000 -0.00000 -0.00000 -0.00000 2.94808 R22 2.87996 0.00000 0.00000 0.00000 0.00000 2.87996 R23 2.89993 -0.00000 0.00000 0.00000 0.00000 2.89993 R24 2.84705 0.00000 0.00000 0.00000 0.00000 2.84705 R25 2.06562 -0.00000 0.00000 0.00000 0.00000 2.06562 R26 2.06343 0.00000 0.00000 0.00000 0.00000 2.06343 R27 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R28 2.06416 0.00000 -0.00000 0.00000 -0.00000 2.06416 R29 2.58320 -0.00000 -0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 0.00000 0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 -0.00000 -0.00000 0.00000 -0.00000 2.78605 R32 2.71805 -0.00000 -0.00000 -0.00000 -0.00000 2.71805 R33 2.64731 0.00000 0.00000 -0.00000 0.00000 2.64731 R34 2.64612 0.00000 -0.00000 0.00000 0.00000 2.64612 R35 2.61895 -0.00000 -0.00000 0.00000 -0.00000 2.61895 R36 2.04983 -0.00000 -0.00000 0.00000 -0.00000 2.04983 R37 2.64540 0.00000 0.00000 -0.00000 0.00000 2.64540 R38 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R39 2.64358 -0.00000 -0.00000 -0.00000 -0.00000 2.64358 R40 2.62105 0.00000 0.00000 0.00000 0.00000 2.62105 R41 2.04872 0.00000 0.00000 -0.00000 0.00000 2.04872 R42 2.04810 -0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63477 -0.00000 -0.00000 -0.00000 -0.00000 2.63477 R44 2.63587 0.00000 0.00000 -0.00000 0.00000 2.63587 R45 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R46 2.04525 0.00000 0.00000 -0.00000 0.00000 2.04525 R47 2.61831 -0.00000 -0.00000 -0.00000 -0.00000 2.61831 R48 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R49 2.04712 0.00000 0.00000 -0.00000 0.00000 2.04712 R50 2.61670 -0.00000 -0.00000 -0.00000 -0.00000 2.61669 R51 2.04773 -0.00000 -0.00000 0.00000 -0.00000 2.04773 A1 1.56220 0.00000 0.00000 0.00000 0.00000 1.56221 A2 1.87019 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1.90455 A21 1.91323 0.00000 0.00000 0.00000 0.00000 1.91323 A22 1.93146 -0.00000 0.00000 0.00000 0.00000 1.93146 A23 1.86668 -0.00000 -0.00000 -0.00000 -0.00000 1.86668 A24 1.92012 0.00000 -0.00000 -0.00000 -0.00000 1.92012 A25 1.90626 0.00000 -0.00000 -0.00000 -0.00000 1.90626 A26 1.92525 -0.00000 -0.00000 0.00000 -0.00000 1.92525 A27 1.93770 -0.00000 0.00000 0.00000 0.00000 1.93770 A28 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A29 1.88702 -0.00000 -0.00000 -0.00000 -0.00000 1.88702 A30 1.91087 -0.00000 -0.00000 0.00000 -0.00000 1.91087 A31 1.91011 0.00000 -0.00000 0.00000 0.00000 1.91011 A32 1.88964 -0.00000 -0.00000 -0.00000 -0.00000 1.88964 A33 1.91705 -0.00000 -0.00000 -0.00000 -0.00000 1.91705 A34 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A35 1.92856 -0.00000 0.00000 0.00000 0.00000 1.92856 A36 1.90015 0.00000 0.00000 0.00000 0.00000 1.90015 A37 1.89871 0.00000 0.00000 -0.00000 0.00000 1.89871 A38 1.89408 0.00000 -0.00000 0.00000 0.00000 1.89408 A39 1.98777 -0.00000 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2.09026 A58 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A59 2.10104 -0.00000 -0.00000 0.00000 -0.00000 2.10104 A60 2.08711 0.00000 0.00000 0.00000 0.00000 2.08712 A61 2.09303 -0.00000 -0.00000 -0.00000 -0.00000 2.09303 A62 2.10304 -0.00000 -0.00000 0.00000 -0.00000 2.10304 A63 2.10460 0.00000 0.00000 -0.00000 0.00000 2.10460 A64 2.08331 0.00000 0.00000 -0.00000 0.00000 2.08331 A65 2.09525 -0.00000 -0.00000 0.00000 -0.00000 2.09525 A66 2.10619 -0.00000 -0.00000 -0.00000 -0.00000 2.10619 A67 2.12969 0.00000 0.00000 0.00000 0.00000 2.12969 A68 2.04686 -0.00000 -0.00000 0.00000 -0.00000 2.04686 A69 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A70 2.09456 -0.00000 -0.00000 -0.00000 -0.00000 2.09456 A71 2.10063 0.00000 -0.00000 0.00000 0.00000 2.10063 A72 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 A73 2.07361 0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.14102 -0.00000 -0.00000 -0.00000 -0.00000 2.14102 A75 2.06273 0.00000 0.00000 0.00000 0.00000 2.06273 A76 2.09680 -0.00000 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0.00000 -3.12782 D28 0.01247 -0.00000 -0.00000 -0.00000 -0.00000 0.01247 D29 3.14082 -0.00000 0.00000 -0.00000 0.00000 3.14082 D30 0.94176 -0.00000 -0.00000 0.00000 0.00000 0.94176 D31 3.06948 0.00000 -0.00000 0.00000 0.00000 3.06949 D32 -1.09817 0.00000 -0.00000 0.00000 0.00000 -1.09817 D33 3.06347 -0.00000 -0.00000 0.00000 0.00000 3.06347 D34 -1.09199 -0.00000 -0.00000 0.00000 0.00000 -1.09199 D35 1.02353 0.00000 -0.00000 0.00000 0.00000 1.02354 D36 -1.11453 -0.00000 -0.00000 0.00000 0.00000 -1.11453 D37 1.01319 0.00000 -0.00000 0.00000 0.00000 1.01320 D38 3.12872 0.00000 -0.00000 0.00000 0.00000 3.12872 D39 -1.00646 0.00000 -0.00001 -0.00000 -0.00001 -1.00647 D40 1.11664 -0.00000 -0.00001 -0.00000 -0.00001 1.11664 D41 -3.10192 0.00000 -0.00001 -0.00000 -0.00001 -3.10193 D42 -3.12331 0.00000 -0.00001 -0.00000 -0.00001 -3.12332 D43 -1.00021 -0.00000 -0.00001 -0.00000 -0.00001 -1.00022 D44 1.06441 0.00000 -0.00001 -0.00000 -0.00001 1.06440 D45 1.05575 -0.00000 -0.00001 -0.00000 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-3.13189 D82 0.00216 0.00000 -0.00000 0.00000 -0.00000 0.00216 D83 0.00832 -0.00000 -0.00000 0.00000 0.00000 0.00832 D84 -3.14082 -0.00000 -0.00000 -0.00000 -0.00000 -3.14082 D85 0.00697 0.00000 -0.00000 -0.00000 -0.00000 0.00696 D86 3.13916 0.00000 0.00000 -0.00000 -0.00000 3.13916 D87 -3.11596 -0.00000 -0.00000 0.00000 -0.00000 -3.11596 D88 0.01623 -0.00000 -0.00000 0.00000 -0.00000 0.01623 D89 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D90 0.00129 -0.00000 0.00000 0.00000 0.00000 0.00129 D91 0.00689 -0.00000 -0.00000 0.00000 0.00000 0.00689 D92 -3.13095 -0.00000 -0.00000 0.00000 -0.00000 -3.13095 D93 3.14069 -0.00000 -0.00000 0.00000 -0.00000 3.14069 D94 0.00238 -0.00000 -0.00000 0.00000 -0.00000 0.00238 D95 -0.00465 -0.00000 0.00000 0.00000 0.00000 -0.00465 D96 3.14022 -0.00000 0.00000 0.00000 0.00000 3.14022 D97 -0.00022 0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D98 -3.13421 0.00000 0.00000 0.00000 0.00000 -3.13421 D99 3.13808 0.00000 -0.00000 -0.00000 -0.00000 3.13807 D100 0.00408 0.00000 0.00000 0.00000 0.00000 0.00408 D101 -3.11013 -0.00000 -0.00000 0.00000 0.00000 -3.11013 D102 0.02546 -0.00000 -0.00000 0.00000 -0.00000 0.02546 D103 0.00023 -0.00000 0.00000 -0.00000 0.00000 0.00023 D104 3.13583 0.00000 0.00000 -0.00000 -0.00000 3.13583 D105 -0.02050 0.00000 -0.00000 -0.00000 -0.00000 -0.02050 D106 3.10838 0.00000 0.00000 -0.00000 -0.00000 3.10838 D107 -3.13041 -0.00000 -0.00000 0.00000 -0.00000 -3.13041 D108 -0.00154 -0.00000 -0.00000 0.00000 -0.00000 -0.00154 D109 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D110 0.00121 0.00000 0.00000 -0.00000 0.00000 0.00121 D111 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D112 -3.13437 -0.00000 0.00000 0.00000 0.00000 -3.13437 D113 -3.14079 -0.00000 -0.00000 0.00000 0.00000 -3.14079 D114 -0.00006 -0.00000 -0.00000 0.00000 0.00000 -0.00006 D115 -0.00135 -0.00000 -0.00000 0.00000 -0.00000 -0.00135 D116 3.13938 -0.00000 -0.00000 -0.00000 -0.00000 3.13938 D117 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D118 3.14050 0.00000 0.00000 -0.00000 0.00000 3.14050 D119 -3.14066 -0.00000 -0.00000 0.00000 0.00000 -3.14066 D120 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D121 3.13044 0.00000 0.00000 -0.00000 0.00000 3.13044 D122 0.00140 0.00000 0.00000 -0.00000 0.00000 0.00140 D123 -0.01003 0.00000 0.00000 -0.00000 0.00000 -0.01003 D124 -3.13907 0.00000 0.00000 0.00000 0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.448576D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963064 7.943624 6.660932 2 9 0 -2.017623 10.800384 2.891134 3 9 0 2.343925 9.541023 -0.062675 4 8 0 1.107462 8.410662 4.434441 5 7 0 1.136158 11.165368 5.059630 6 7 0 2.178860 10.894577 5.869985 7 7 0 2.712425 12.542372 4.419272 8 7 0 -0.481843 7.355703 6.489845 9 7 0 3.710807 4.230050 12.044750 10 6 0 3.096939 11.744507 5.450731 11 6 0 1.473353 12.143683 4.199510 12 6 0 -0.086390 10.390973 5.135928 13 6 0 -0.045357 9.171865 4.179310 14 6 0 -1.329331 8.305121 4.363566 15 6 0 -1.300558 7.076329 3.444779 16 6 0 -1.461622 7.858342 5.796296 17 6 0 -2.194853 7.254246 8.033331 18 6 0 -0.875563 7.013299 7.768700 19 6 0 2.937370 4.703001 11.324603 20 6 0 0.107870 6.426485 8.697199 21 6 0 -0.142404 6.376773 10.074659 22 6 0 0.779880 5.809655 10.939791 23 6 0 1.975708 5.289856 10.430401 24 6 0 2.242090 5.342151 9.058070 25 6 0 1.310300 5.908345 8.200772 26 6 0 0.057527 9.665799 2.741241 27 6 0 1.171730 9.358323 1.961516 28 6 0 1.260268 9.850196 0.668264 29 6 0 0.278759 10.647976 0.102638 30 6 0 -0.837663 10.960979 0.871640 31 6 0 -0.925916 10.468055 2.162616 32 1 0 4.074889 11.795154 5.907731 33 1 0 0.791961 12.527167 3.452286 34 1 0 0.984168 7.984359 5.301529 35 1 0 -2.195672 8.924090 4.116278 36 1 0 -2.751507 7.048835 8.935530 37 1 0 -1.056101 6.799190 10.478820 38 1 0 0.585228 5.774241 12.005614 39 1 0 3.171164 4.938485 8.671768 40 1 0 1.505884 5.946634 7.135446 41 1 0 1.964085 8.743458 2.368311 42 1 0 0.391097 11.011748 -0.911541 43 1 0 -1.638638 11.581012 0.486655 44 1 0 -0.933308 11.037684 4.900449 45 1 0 -0.173302 10.049979 6.169144 46 1 0 -0.411233 6.478195 3.653641 47 1 0 -2.187169 6.460181 3.608855 48 1 0 -1.280145 7.382875 2.396570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823517 0.000000 3 F 8.713364 5.416095 0.000000 4 O 4.663107 4.225958 4.799022 0.000000 5 N 5.454120 3.844727 5.507741 2.824905 0.000000 6 N 5.981063 5.147125 6.087348 3.062435 1.348047 7 N 7.640988 5.267170 5.406639 4.432512 2.188793 8 N 2.555656 5.212981 7.462983 2.804196 4.379155 9 N 9.344340 12.640130 13.291522 9.064862 10.174446 10 C 7.254994 5.796693 5.984983 4.013151 2.081592 11 C 6.586417 3.962728 5.069316 3.758259 1.345588 12 C 4.073133 2.989378 5.801235 2.416402 1.449184 13 C 4.022442 2.863792 4.882559 1.404818 2.478910 14 C 2.842121 2.977942 5.883186 2.440107 3.839812 15 C 3.722871 3.832660 5.626651 2.925481 5.026487 16 C 1.734703 4.171896 7.186178 2.959713 4.269375 17 C 1.717227 6.248895 9.559035 5.019421 5.935941 18 C 2.539747 6.279886 8.836568 4.123384 5.350305 19 C 8.189419 11.526206 12.386635 8.035524 9.179131 20 C 3.984812 7.573579 9.562200 4.806999 6.061872 21 C 4.697305 8.642211 10.906872 6.124616 7.050949 22 C 6.072239 9.874932 11.722781 7.013709 7.961588 23 C 6.755950 10.156435 11.327518 6.815044 8.004478 24 C 6.293454 9.271923 10.041359 5.664017 7.149858 25 C 4.977460 7.949803 9.085664 4.526365 6.126450 26 C 5.239642 2.369810 3.620101 2.354710 2.964301 27 C 6.417352 3.621561 2.346225 2.649066 3.586780 28 C 7.575198 4.072908 1.343195 4.034810 4.585758 29 C 7.799626 3.615565 2.348954 4.945386 5.057134 30 C 6.865687 2.344451 3.607177 4.793869 4.634329 31 C 5.545951 1.353885 4.062410 3.678136 3.623684 32 H 8.058188 6.870817 6.612344 4.736136 3.122827 33 H 6.738286 3.345211 4.866272 4.243793 2.134601 34 H 4.174958 4.769774 5.748637 0.974052 3.193812 35 H 2.832926 2.247923 6.200983 3.357905 4.124843 36 H 2.453406 7.151743 10.636829 6.083257 6.861660 37 H 4.418428 8.631747 11.410563 6.619091 7.296378 38 H 6.772166 10.728965 12.764218 8.034059 8.809907 39 H 7.120609 9.731449 9.907480 5.854043 7.480833 40 H 4.917787 7.347665 8.089184 3.677717 5.628579 41 H 6.583550 4.512016 2.586519 2.261294 3.714070 42 H 8.832109 4.506323 2.587884 5.988185 6.019436 43 H 7.287414 2.556273 4.508229 5.759966 5.365106 44 H 4.097856 2.295516 6.132931 3.359039 2.079503 45 H 3.530066 3.835359 6.740255 2.708673 2.046900 46 H 4.207508 4.673673 5.548226 2.578859 5.132330 47 H 3.481062 4.402411 6.595645 3.916703 5.940373 48 H 4.618598 3.530982 4.882558 3.303020 5.218972 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470705 6.433674 0.000000 9 N 9.213605 11.324283 7.629220 0.000000 10 C 1.319479 1.359539 5.757521 10.016236 0.000000 11 C 2.201929 1.320056 5.656251 11.365719 2.088283 12 C 2.433889 3.602149 3.346990 10.005374 3.473434 13 C 3.282264 4.361566 2.971118 10.019753 4.255470 14 C 4.613240 5.856039 2.478042 10.050362 5.709918 15 C 5.706749 6.850641 3.165560 10.352516 6.719651 16 C 4.741020 6.423317 1.301393 8.886040 6.000182 17 C 6.087810 8.068895 2.308038 7.753326 7.405087 18 C 5.291403 7.393442 1.381205 6.860457 6.598340 19 C 8.286363 10.449398 6.488661 1.157800 9.171185 20 C 5.678555 7.904962 2.466499 5.386240 6.910531 21 C 6.593793 8.840139 3.731543 4.830830 7.790162 22 C 7.315498 9.569815 4.876907 3.508051 8.409578 23 C 7.228525 9.448567 5.082840 2.596128 8.229021 24 C 6.402915 8.578044 4.250880 3.509153 7.398231 25 C 5.572206 7.763762 2.869476 4.832730 6.694445 26 C 3.974794 4.258984 4.436159 11.377571 4.571694 27 C 4.318624 4.307258 5.220207 11.593865 4.644881 28 C 5.384462 4.840106 6.568733 12.923452 5.462029 29 C 6.077293 5.305167 7.225925 13.985091 6.143828 30 C 5.838430 5.262092 6.684972 13.814209 6.087945 31 C 4.854496 4.757395 5.348724 12.572529 5.350176 32 H 2.099379 2.151779 6.388380 9.748146 1.080648 33 H 3.230186 2.150226 6.131344 12.296026 3.149486 34 H 3.196842 4.953860 1.989093 8.185379 4.315643 35 H 5.108310 6.105176 3.321275 10.944458 6.143878 36 H 6.963894 8.968282 3.350659 7.705472 8.270277 37 H 6.962653 9.159915 4.068341 5.637023 8.184472 38 H 8.148831 10.386777 5.836383 3.486446 9.215165 39 H 6.656552 8.724291 4.893689 3.488568 7.530108 40 H 5.151352 7.234438 2.520582 5.648859 6.243801 41 H 4.115235 4.381575 4.989537 10.819213 4.448703 42 H 7.014194 6.012399 8.301158 14.995913 6.952483 43 H 6.635113 5.943184 7.431669 14.705196 6.862541 44 H 3.262831 3.973284 4.035714 10.906545 4.128595 45 H 2.517043 4.195413 2.730782 9.136773 3.752602 46 H 5.578995 6.864231 2.969690 9.615408 6.578057 47 H 6.621086 7.852123 3.465574 10.532044 7.696649 48 H 6.030040 6.830253 4.170483 11.310937 6.892793 11 12 13 14 15 11 C 0.000000 12 C 2.526196 0.000000 13 C 3.337452 1.550170 0.000000 14 C 4.755682 2.547984 1.560059 0.000000 15 C 5.826000 3.914211 2.550752 1.534577 0.000000 16 C 5.433963 2.956615 2.519086 1.506595 2.483368 17 C 7.215296 4.762311 4.811556 3.914158 4.678271 18 C 6.676628 4.354649 4.269938 3.670102 4.345214 19 C 10.405481 8.932852 8.939945 8.923903 9.256584 20 C 7.401358 5.332687 5.288848 4.937124 5.476667 21 C 8.389594 6.364590 6.525113 6.143606 6.766536 22 C 9.275354 7.444711 7.595365 7.343218 7.880856 23 C 9.276384 7.635777 7.630914 7.538010 7.919869 24 C 8.393891 6.804089 6.610705 6.600955 6.860523 25 C 7.410541 5.606957 5.353553 5.237970 5.549796 26 C 3.204843 2.506216 1.524008 2.531158 3.007443 27 C 3.585781 3.567370 2.536667 3.624140 3.676924 28 C 4.216063 4.697441 3.806866 4.769543 4.686278 29 C 4.522008 5.053058 4.347782 5.121566 5.140117 30 C 4.220699 4.367318 3.843092 4.414620 4.682501 31 C 3.565551 3.090522 2.553928 3.112107 3.645285 32 H 3.131690 4.459109 5.181266 6.615918 7.564977 33 H 1.081526 2.858230 3.533796 4.812067 5.838692 34 H 4.330557 2.639187 1.931183 2.516930 3.080910 35 H 4.882053 2.764145 2.165460 1.093078 2.160176 36 H 8.138599 5.719240 5.869594 4.950120 5.679292 37 H 8.625049 6.510587 6.806983 6.303873 7.043742 38 H 10.114040 8.304087 8.555263 8.274768 8.862253 39 H 8.648614 7.269350 6.960581 7.081616 7.203339 40 H 6.857419 5.126944 4.641897 4.613483 4.772144 41 H 3.893025 3.818175 2.738815 3.875536 3.820471 42 H 5.345597 6.097971 5.430693 6.173530 6.109562 43 H 4.877128 5.043948 4.688095 5.085035 5.399719 44 H 2.739811 1.091309 2.188556 2.812824 4.236293 45 H 3.312782 1.091497 2.178737 2.764244 4.187537 46 H 5.995614 4.196728 2.768763 2.164384 1.091919 47 H 6.786051 4.711300 3.502286 2.170087 1.092080 48 H 5.787715 4.240023 2.811290 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430408 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737537 6.609163 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715906 3.024818 2.502026 3.721408 1.400894 22 C 5.973022 4.402657 3.774264 2.455102 2.421011 23 C 6.315639 5.195994 4.264347 1.438328 2.790114 24 C 5.539663 4.938892 3.764966 2.455422 2.420930 25 C 4.155424 3.758401 2.487088 3.722705 1.400266 26 C 3.861099 6.236587 5.760362 10.324581 6.780054 27 C 4.887743 7.254513 6.588926 10.604570 7.422728 28 C 6.137824 8.539380 7.938888 11.952566 8.804181 29 C 6.574856 8.973965 8.562234 12.974723 9.576882 30 C 5.853881 8.177508 7.947015 12.754513 9.093681 31 C 4.505687 6.812052 6.585291 11.493600 7.752662 32 H 6.794400 8.027931 7.129960 8.996393 7.234706 33 H 5.689548 7.596757 7.198251 11.304589 8.074367 34 H 2.498512 4.254642 3.238594 7.131601 3.837375 35 H 2.120639 4.258131 4.328279 9.804369 5.703435 36 H 3.489110 1.079825 2.209506 6.601055 2.936011 37 H 4.817913 2.735736 2.724553 4.588809 2.160536 38 H 6.862121 5.069349 4.649797 2.672808 3.405717 39 H 6.185193 5.879157 4.636419 2.673509 3.405666 40 H 3.775453 4.026350 2.685158 4.598349 2.150295 41 H 4.926458 7.183799 6.342023 9.873588 6.990616 42 H 7.640133 10.040752 9.640468 14.000251 10.650481 43 H 6.487056 8.716799 8.629859 13.627473 9.850506 44 H 3.345127 5.071572 4.942254 9.817337 6.063210 45 H 2.569448 3.921477 3.503310 8.052652 4.427169 46 H 2.756645 4.792206 4.175602 8.556174 5.070465 47 H 2.695583 4.495174 4.396654 9.427691 5.582077 48 H 3.437607 5.711945 5.400006 10.231273 6.522208 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428474 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039695 9.088887 9.052706 7.960439 6.744953 27 C 8.742979 9.662091 9.429784 8.224135 7.130909 28 C 10.124841 11.048122 10.798512 9.574721 8.501727 29 C 10.856415 11.878735 11.758052 10.592744 9.439701 30 C 10.305042 11.424545 11.465017 10.395852 9.157458 31 C 8.941639 10.082124 10.177890 9.157426 7.889927 32 H 8.031669 8.485571 8.196341 7.411143 6.896050 33 H 9.086045 10.059217 10.122945 9.227792 8.162450 34 H 5.161034 6.046575 5.877826 4.761852 3.580755 35 H 6.797575 8.069321 8.395011 7.546212 6.170060 36 H 2.925183 4.245389 5.260724 5.278617 4.282390 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332244 9.136728 8.770678 7.509930 6.517891 42 H 11.935838 12.948629 12.801981 11.617386 10.484461 43 H 11.011478 12.183015 12.309356 11.289491 10.019131 44 H 7.008714 8.169514 8.490010 7.733567 6.498925 45 H 5.361571 6.453524 6.740573 6.028570 4.845794 46 H 6.427443 7.413074 7.282452 6.126873 4.895386 47 H 6.781935 7.935313 8.076677 7.110716 5.798493 48 H 7.826861 8.927785 8.917610 7.806810 6.524831 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540759 5.471663 6.257552 7.030343 7.084576 33 H 3.038487 3.522526 3.890535 3.874903 3.430503 34 H 3.200153 3.616441 5.002471 5.883955 5.639437 35 H 2.741854 4.021312 4.968902 5.020348 4.064576 36 H 7.287551 8.328409 9.606750 10.007812 9.164823 37 H 8.326329 9.168253 10.531914 11.147204 10.472159 38 H 10.062371 10.680521 12.066672 12.865771 12.364960 39 H 8.198377 8.280108 9.582927 10.695526 10.638755 40 H 5.936242 6.206516 7.557947 8.548032 8.358895 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874755 3.381178 2.166665 1.083613 44 H 2.743356 3.986071 4.912564 4.963866 4.030673 45 H 3.457080 4.471201 5.688121 6.112647 5.416165 46 H 3.348586 3.696511 4.803830 5.520216 5.293083 47 H 4.008416 4.732352 5.658983 5.992660 5.437894 48 H 2.668316 3.178578 3.940610 4.284062 3.914592 31 32 33 34 35 31 C 0.000000 32 H 6.387106 0.000000 33 H 2.975616 4.164453 0.000000 34 H 4.435081 4.943905 4.908538 0.000000 35 H 2.795157 7.125464 4.727473 3.521263 0.000000 36 H 7.803602 8.848434 8.522573 5.294944 5.201031 37 H 9.090477 8.495974 9.251877 5.689611 6.804099 38 H 11.009090 9.252746 10.899732 7.070257 8.938488 39 H 9.472659 7.447854 9.512712 5.041707 8.089528 40 H 7.147443 6.504787 7.574877 2.790657 5.628688 41 H 3.371744 5.127946 4.106742 3.184374 4.515705 42 H 3.388299 7.790156 4.636828 6.936790 6.027326 43 H 2.134360 7.878979 3.949429 6.557289 4.532514 44 H 2.796472 5.164341 2.700424 3.627723 2.583750 45 H 4.097985 4.600120 3.801251 2.521761 3.093843 46 H 4.290343 7.312746 6.170760 2.632718 3.062786 47 H 4.443582 8.541671 6.760772 3.904566 2.515631 48 H 3.114250 7.776429 5.645521 3.731981 2.484136 36 37 38 39 40 36 H 0.000000 37 H 2.306180 0.000000 38 H 4.709969 2.464869 0.000000 39 H 6.292947 4.959580 4.301173 0.000000 40 H 4.751897 4.297531 4.959421 2.479880 0.000000 41 H 8.260564 8.870291 10.178168 7.461127 5.545967 42 H 11.070025 12.230305 13.939945 11.681315 9.573513 43 H 9.652077 11.092725 13.090095 11.586778 9.265024 44 H 5.958074 7.007006 8.971798 8.262552 6.071545 45 H 4.827721 5.469942 7.274729 6.601208 4.537714 46 H 5.805244 6.863087 8.440612 6.354987 4.010095 47 H 5.388735 6.970701 8.869175 7.527309 5.132175 48 H 6.710774 8.106396 9.919731 8.072627 5.681699 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529593 0.000000 44 H 4.479964 5.961036 4.502696 0.000000 45 H 4.552116 7.167960 6.064813 1.778415 0.000000 46 H 3.525000 6.483651 6.129850 4.755631 4.375158 47 H 4.897470 6.913624 6.022618 4.918731 4.847411 48 H 3.518099 5.187039 4.626083 4.443797 4.750881 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361361 0.0722606 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9199620867 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000016 0.000006 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000021 -0.000016 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1278. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 2280 2082. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1278. Iteration 1 A^-1*A deviation from orthogonality is 3.17D-15 for 1630 132. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000033 -0.000003281 -0.000001502 2 9 -0.000000992 -0.000001401 -0.000000332 3 9 0.000001371 0.000003412 0.000001102 4 8 0.000000586 0.000001051 0.000000241 5 7 -0.000002243 0.000000929 0.000001055 6 7 -0.000002280 0.000001530 0.000001425 7 7 -0.000003270 0.000002512 0.000002137 8 7 0.000000605 -0.000001083 -0.000000627 9 7 0.000001232 0.000001240 0.000000190 10 6 -0.000002936 0.000002483 0.000002108 11 6 -0.000002870 0.000001438 0.000001512 12 6 -0.000001658 -0.000000335 0.000000352 13 6 -0.000000103 0.000000032 0.000000015 14 6 0.000000595 -0.000001210 -0.000000721 15 6 0.000002229 -0.000000909 -0.000001104 16 6 0.000000587 -0.000001682 -0.000000949 17 6 0.000000150 -0.000003151 -0.000001488 18 6 0.000000451 -0.000001772 -0.000000835 19 6 0.000001177 0.000000602 0.000000047 20 6 0.000000575 -0.000001148 -0.000000741 21 6 0.000000096 -0.000001711 -0.000000850 22 6 0.000000113 -0.000001104 -0.000000547 23 6 0.000000883 0.000000128 -0.000000315 24 6 0.000001466 0.000000716 -0.000000230 25 6 0.000001188 0.000000076 -0.000000325 26 6 0.000000062 0.000000505 0.000000226 27 6 0.000000682 0.000001778 0.000000594 28 6 0.000000734 0.000002247 0.000000789 29 6 0.000000273 0.000001482 0.000000599 30 6 -0.000000350 0.000000257 0.000000209 31 6 -0.000000453 -0.000000195 0.000000043 32 1 -0.000003177 0.000003299 0.000002485 33 1 -0.000002853 0.000001007 0.000001373 34 1 0.000000514 0.000000610 0.000000135 35 1 0.000000151 -0.000002016 -0.000000949 36 1 -0.000000112 -0.000003830 -0.000001716 37 1 -0.000000466 -0.000002724 -0.000001052 38 1 -0.000000175 -0.000001631 -0.000000670 39 1 0.000001973 0.000001665 0.000000140 40 1 0.000001693 0.000000571 -0.000000240 41 1 0.000001070 0.000002370 0.000000723 42 1 0.000000342 0.000001885 0.000000734 43 1 -0.000000742 -0.000000381 0.000000053 44 1 -0.000002067 -0.000001012 0.000000196 45 1 -0.000001687 -0.000000679 0.000000215 46 1 0.000002624 -0.000000193 -0.000000858 47 1 0.000002651 -0.000001780 -0.000001667 48 1 0.000002328 -0.000000600 -0.000000979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003830 RMS 0.000001442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000043 Search for a local minimum. Step number 222 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 222 DE= -4.32D-11 DEPred=-1.45D-11 R= 2.98D+00 Trust test= 2.98D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04585 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-4.10918355D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21330447D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001960 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 -0.00000 0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 -0.00000 0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 -0.00000 0.00000 0.00000 0.00000 2.65472 R6 1.84069 0.00000 0.00000 0.00000 0.00000 1.84069 R7 2.54744 0.00000 0.00000 0.00000 0.00000 2.54744 R8 2.54279 -0.00000 0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 -0.00000 0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R12 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 0.00000 0.00000 0.00000 0.00000 2.45928 R14 2.61010 0.00000 0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 0.00000 0.00000 -0.00000 -0.00000 2.18792 R16 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R17 2.04379 -0.00000 0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 -0.00000 0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 -0.00000 0.00000 -0.00000 -0.00000 2.06227 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.94808 -0.00000 0.00000 0.00000 0.00000 2.94809 R22 2.87996 0.00000 0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 0.00000 0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 0.00000 0.00000 -0.00000 -0.00000 2.84705 R25 2.06562 -0.00000 0.00000 -0.00000 -0.00000 2.06562 R26 2.06343 0.00000 0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 -0.00000 0.00000 0.00000 0.00000 2.06373 R28 2.06416 -0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58320 -0.00000 0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R31 2.78605 -0.00000 0.00000 -0.00000 -0.00000 2.78605 R32 2.71805 0.00000 0.00000 0.00000 0.00000 2.71805 R33 2.64731 -0.00000 0.00000 -0.00000 -0.00000 2.64731 R34 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R35 2.61895 -0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04983 -0.00000 0.00000 0.00000 0.00000 2.04983 R37 2.64540 0.00000 0.00000 0.00000 0.00000 2.64540 R38 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R39 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R40 2.62105 0.00000 0.00000 -0.00000 -0.00000 2.62105 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63477 0.00000 0.00000 0.00000 0.00000 2.63477 R44 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R45 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R46 2.04525 -0.00000 0.00000 -0.00000 -0.00000 2.04525 R47 2.61831 -0.00000 0.00000 0.00000 0.00000 2.61831 R48 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61669 0.00000 0.00000 0.00000 0.00000 2.61670 R51 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 A1 1.56221 -0.00000 0.00000 -0.00000 -0.00000 1.56220 A2 1.87019 -0.00000 0.00000 0.00000 0.00000 1.87019 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11010 -0.00000 0.00000 -0.00000 -0.00000 2.11010 A5 2.25696 0.00000 0.00000 -0.00000 -0.00000 2.25696 A6 1.79034 0.00000 0.00000 -0.00000 -0.00000 1.79034 A7 1.78701 0.00000 0.00000 -0.00000 -0.00000 1.78701 A8 1.95474 0.00000 0.00000 -0.00000 -0.00000 1.95473 A9 2.00678 -0.00000 0.00000 0.00000 0.00000 2.00678 A10 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A11 2.15231 0.00000 0.00000 -0.00000 -0.00000 2.15231 A12 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A13 2.14307 0.00000 0.00000 -0.00000 -0.00000 2.14307 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94488 0.00000 0.00000 -0.00000 -0.00000 1.94488 A16 1.90357 -0.00000 0.00000 -0.00000 -0.00000 1.90357 A17 1.85871 -0.00000 0.00000 -0.00000 -0.00000 1.85871 A18 1.93203 0.00000 0.00000 0.00000 0.00000 1.93203 A19 1.91832 -0.00000 0.00000 -0.00000 -0.00000 1.91832 A20 1.90455 0.00000 0.00000 0.00000 0.00000 1.90455 A21 1.91323 -0.00000 0.00000 -0.00000 -0.00000 1.91323 A22 1.93146 0.00000 0.00000 -0.00000 -0.00000 1.93146 A23 1.86668 -0.00000 0.00000 0.00000 0.00000 1.86668 A24 1.92012 -0.00000 0.00000 0.00000 0.00000 1.92012 A25 1.90626 0.00000 0.00000 0.00000 0.00000 1.90626 A26 1.92525 0.00000 0.00000 0.00000 0.00000 1.92525 A27 1.93770 -0.00000 0.00000 -0.00000 -0.00000 1.93770 A28 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92767 A29 1.88702 0.00000 0.00000 0.00000 0.00000 1.88702 A30 1.91087 0.00000 0.00000 0.00000 0.00000 1.91087 A31 1.91011 -0.00000 0.00000 -0.00000 -0.00000 1.91011 A32 1.88964 -0.00000 0.00000 0.00000 0.00000 1.88964 A33 1.91705 -0.00000 0.00000 0.00000 0.00000 1.91705 A34 1.92474 0.00000 0.00000 -0.00000 -0.00000 1.92474 A35 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A36 1.90015 -0.00000 0.00000 -0.00000 -0.00000 1.90015 A37 1.89871 0.00000 0.00000 0.00000 0.00000 1.89871 A38 1.89408 -0.00000 0.00000 -0.00000 -0.00000 1.89408 A39 1.98777 -0.00000 0.00000 0.00000 0.00000 1.98777 A40 2.13580 -0.00000 0.00000 0.00000 0.00000 2.13580 A41 2.15943 0.00000 0.00000 -0.00000 -0.00000 2.15943 A42 1.92602 0.00000 0.00000 -0.00000 -0.00000 1.92602 A43 2.11004 -0.00000 0.00000 0.00000 0.00000 2.11004 A44 2.24687 0.00000 0.00000 -0.00000 -0.00000 2.24687 A45 1.99397 -0.00000 0.00000 0.00000 0.00000 1.99397 A46 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A47 2.20435 -0.00000 0.00000 -0.00000 -0.00000 2.20435 A48 2.11087 -0.00000 0.00000 -0.00000 -0.00000 2.11087 A49 2.09072 0.00000 0.00000 -0.00000 -0.00000 2.09071 A50 2.08159 0.00000 0.00000 0.00000 0.00000 2.08160 A51 2.10532 0.00000 0.00000 -0.00000 -0.00000 2.10532 A52 2.09789 0.00000 0.00000 -0.00000 -0.00000 2.09789 A53 2.07982 -0.00000 0.00000 0.00000 0.00000 2.07982 A54 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A55 2.10323 0.00000 0.00000 0.00000 0.00000 2.10323 A56 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A57 2.09026 -0.00000 0.00000 -0.00000 -0.00000 2.09026 A58 2.09188 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.12366 A78 2.07872 -0.00000 0.00000 -0.00000 -0.00000 2.07872 A79 2.12408 -0.00000 0.00000 -0.00000 -0.00000 2.12408 A80 2.08038 0.00000 0.00000 0.00000 0.00000 2.08038 A81 2.07886 0.00000 0.00000 0.00000 0.00000 2.07886 A82 2.05521 -0.00000 0.00000 -0.00000 -0.00000 2.05521 A83 2.14905 -0.00000 0.00000 0.00000 0.00000 2.14905 A84 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 A85 3.14239 -0.00000 0.00000 -0.00000 -0.00000 3.14239 D1 -0.00043 0.00000 0.00000 -0.00000 -0.00000 -0.00043 D2 3.12118 0.00000 0.00000 0.00000 0.00000 3.12118 D3 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D4 -3.11190 -0.00000 0.00000 0.00000 0.00000 -3.11190 D5 1.22208 -0.00000 0.00000 0.00000 0.00000 1.22208 D6 -0.89884 0.00000 0.00000 0.00000 0.00000 -0.89883 D7 -2.99643 0.00000 0.00000 0.00000 0.00000 -2.99643 D8 0.00661 -0.00000 0.00000 0.00000 0.00000 0.00661 D9 3.08373 -0.00000 0.00000 -0.00000 -0.00000 3.08373 D10 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 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3.13044 -0.00000 0.00000 0.00000 0.00000 3.13044 D122 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D123 -0.01003 -0.00000 0.00000 0.00000 0.00000 -0.01003 D124 -3.13907 0.00000 0.00000 -0.00000 -0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.332964D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963056 7.943637 6.660931 2 9 0 -2.017623 10.800383 2.891138 3 9 0 2.343923 9.541034 -0.062679 4 8 0 1.107469 8.410665 4.434438 5 7 0 1.136152 11.165371 5.059631 6 7 0 2.178862 10.894577 5.869974 7 7 0 2.712406 12.542391 4.419275 8 7 0 -0.481840 7.355694 6.489842 9 7 0 3.710796 4.230040 12.044757 10 6 0 3.096933 11.744516 5.450722 11 6 0 1.473334 12.143696 4.199518 12 6 0 -0.086392 10.390968 5.135930 13 6 0 -0.045353 9.171863 4.179308 14 6 0 -1.329323 8.305112 4.363562 15 6 0 -1.300538 7.076318 3.444779 16 6 0 -1.461617 7.858338 5.796293 17 6 0 -2.194848 7.254258 8.033331 18 6 0 -0.875561 7.013299 7.768699 19 6 0 2.937361 4.702992 11.324608 20 6 0 0.107869 6.426482 8.697199 21 6 0 -0.142394 6.376799 10.074662 22 6 0 0.779888 5.809678 10.939795 23 6 0 1.975702 5.289848 10.430404 24 6 0 2.242072 5.342114 9.058070 25 6 0 1.310285 5.908310 8.200770 26 6 0 0.057529 9.665802 2.741240 27 6 0 1.171731 9.358329 1.961513 28 6 0 1.260266 9.850205 0.668263 29 6 0 0.278755 10.647985 0.102639 30 6 0 -0.837666 10.960984 0.871644 31 6 0 -0.925916 10.468058 2.162619 32 1 0 4.074886 11.795164 5.907715 33 1 0 0.791935 12.527184 3.452303 34 1 0 0.984175 7.984357 5.301523 35 1 0 -2.195667 8.924075 4.116268 36 1 0 -2.751502 7.048853 8.935532 37 1 0 -1.056079 6.799242 10.478824 38 1 0 0.585245 5.774288 12.005621 39 1 0 3.171135 4.938424 8.671766 40 1 0 1.505860 5.946578 7.135442 41 1 0 1.964088 8.743463 2.368305 42 1 0 0.391092 11.011759 -0.911540 43 1 0 -1.638642 11.581017 0.486660 44 1 0 -0.933314 11.037675 4.900454 45 1 0 -0.173298 10.049971 6.169145 46 1 0 -0.411216 6.478184 3.653654 47 1 0 -2.187151 6.460170 3.608846 48 1 0 -1.280113 7.382860 2.396569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823503 0.000000 3 F 8.713360 5.416095 0.000000 4 O 4.663106 4.225959 4.799023 0.000000 5 N 5.454103 3.844720 5.507744 2.824906 0.000000 6 N 5.981051 5.147118 6.087340 3.062428 1.348047 7 N 7.640970 5.267159 5.406648 4.432517 2.188793 8 N 2.555657 5.212982 7.462988 2.804203 4.379160 9 N 9.344340 12.640131 13.291539 9.064871 10.174458 10 C 7.254981 5.796683 5.984977 4.013149 2.081592 11 C 6.586396 3.962718 5.069330 3.758267 1.345587 12 C 4.073114 2.989375 5.801237 2.416401 1.449184 13 C 4.022435 2.863792 4.882559 1.404818 2.478910 14 C 2.842121 2.977946 5.883184 2.440107 3.839813 15 C 3.722881 3.832674 5.626650 2.925475 5.026486 16 C 1.734703 4.171893 7.186178 2.959715 4.269372 17 C 1.717227 6.248884 9.559036 5.019422 5.935930 18 C 2.539747 6.279881 8.836572 4.123389 5.350303 19 C 8.189419 11.526207 12.386651 8.035533 9.179142 20 C 3.984812 7.573577 9.562209 4.807006 6.061876 21 C 4.697305 8.642198 10.906872 6.124614 7.050932 22 C 6.072239 9.874922 11.722784 7.013709 7.961577 23 C 6.755949 10.156435 11.327531 6.815052 8.004488 24 C 6.293453 9.271933 10.041383 5.664035 7.149888 25 C 4.977459 7.949813 9.085686 4.526386 6.126481 26 C 5.239634 2.369810 3.620101 2.354711 2.964300 27 C 6.417348 3.621561 2.346225 2.649067 3.586781 28 C 7.575192 4.072907 1.343195 4.034811 4.585758 29 C 7.799617 3.615564 2.348954 4.945387 5.057132 30 C 6.865677 2.344451 3.607177 4.793869 4.634325 31 C 5.545940 1.353885 4.062410 3.678136 3.623679 32 H 8.058177 6.870807 6.612333 4.736132 3.122827 33 H 6.738260 3.345201 4.866299 4.243805 2.134601 34 H 4.174959 4.769775 5.748637 0.974052 3.193816 35 H 2.832924 2.247926 6.200977 3.357905 4.124846 36 H 2.453406 7.151730 10.636829 6.083258 6.861646 37 H 4.418429 8.631725 11.410554 6.619081 7.296343 38 H 6.772166 10.728950 12.764216 8.034054 8.809885 39 H 7.120608 9.731466 9.907514 5.854069 7.480879 40 H 4.917785 7.347684 8.089216 3.677752 5.628631 41 H 6.583548 4.512016 2.586519 2.261295 3.714074 42 H 8.832100 4.506323 2.587884 5.988186 6.019434 43 H 7.287402 2.556273 4.508229 5.759966 5.365100 44 H 4.097829 2.295514 6.132937 3.359039 2.079503 45 H 3.530048 3.835359 6.740256 2.708671 2.046900 46 H 4.207512 4.673690 5.548241 2.578858 5.132333 47 H 3.481082 4.402418 6.595639 3.916702 5.940373 48 H 4.618610 3.531003 4.882546 3.303005 5.218968 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470712 6.433683 0.000000 9 N 9.213621 11.324307 7.629219 0.000000 10 C 1.319479 1.359539 5.757529 10.016260 0.000000 11 C 2.201929 1.320056 5.656258 11.365736 2.088283 12 C 2.433889 3.602149 3.346991 10.005377 3.473434 13 C 3.282259 4.361568 2.971121 10.019759 4.255467 14 C 4.613238 5.856040 2.478042 10.050362 5.709918 15 C 5.706742 6.850643 3.165553 10.352506 6.719645 16 C 4.741018 6.423316 1.301393 8.886040 6.000181 17 C 6.087805 8.068884 2.308038 7.753326 7.405081 18 C 5.291406 7.393443 1.381204 6.860457 6.598344 19 C 8.286379 10.449421 6.488661 1.157800 9.171209 20 C 5.678564 7.904972 2.466499 5.386240 6.910543 21 C 6.593781 8.840125 3.731540 4.830830 7.790151 22 C 7.315491 9.569808 4.876905 3.508051 8.409573 23 C 7.228539 9.448586 5.082840 2.596128 8.229042 24 C 6.402952 8.578089 4.250882 3.509154 7.398277 25 C 5.572243 7.763805 2.869478 4.832730 6.694488 26 C 3.974786 4.258983 4.436162 11.377579 4.571687 27 C 4.318616 4.307264 5.220212 11.593878 4.644876 28 C 5.384453 4.840110 6.568737 12.923466 5.462021 29 C 6.077283 5.305165 7.225929 13.985103 6.143818 30 C 5.838421 5.262085 6.684974 13.814216 6.087934 31 C 4.854488 4.757388 5.348726 12.572534 5.350167 32 H 2.099379 2.151779 6.388390 9.748177 1.080648 33 H 3.230186 2.150226 6.131350 12.296040 3.149486 34 H 3.196841 4.953868 1.989100 8.185387 4.315646 35 H 5.108313 6.105178 3.321276 10.944460 6.143880 36 H 6.963887 8.968267 3.350659 7.705471 8.270268 37 H 6.962622 9.159878 4.068337 5.637024 8.184440 38 H 8.148812 10.386755 5.836381 3.486445 9.215146 39 H 6.656606 8.724358 4.893691 3.488569 7.530174 40 H 5.151411 7.234505 2.520587 5.648860 6.243868 41 H 4.115228 4.381587 4.989542 10.819228 4.448702 42 H 7.014185 6.012397 8.301161 14.995925 6.952473 43 H 6.635104 5.943174 7.431671 14.705201 6.862530 44 H 3.262833 3.973283 4.035711 10.906544 4.128596 45 H 2.517046 4.195413 2.730782 9.136772 3.752603 46 H 5.578987 6.864240 2.969676 9.615391 6.578055 47 H 6.621083 7.852125 3.465572 10.532040 7.696646 48 H 6.030025 6.830249 4.170475 11.310923 6.892781 11 12 13 14 15 11 C 0.000000 12 C 2.526196 0.000000 13 C 3.337456 1.550170 0.000000 14 C 4.755684 2.547985 1.560060 0.000000 15 C 5.826004 3.914211 2.550751 1.534577 0.000000 16 C 5.433960 2.956609 2.519085 1.506594 2.483369 17 C 7.215282 4.762297 4.811552 3.914158 4.678275 18 C 6.676627 4.354643 4.269939 3.670101 4.345211 19 C 10.405497 8.932855 8.939950 8.923902 9.256574 20 C 7.401363 5.332685 5.288850 4.937123 5.476661 21 C 8.389577 6.364571 6.525106 6.143603 6.766533 22 C 9.275343 7.444697 7.595361 7.343215 7.880851 23 C 9.276397 7.635779 7.630918 7.538009 7.919860 24 C 8.393927 6.804106 6.610719 6.600956 6.860509 25 C 7.410576 5.606975 5.353568 5.237973 5.549783 26 C 3.204847 2.506216 1.524008 2.531159 3.007447 27 C 3.585792 3.567371 2.536667 3.624138 3.676924 28 C 4.216072 4.697442 3.806866 4.769541 4.686279 29 C 4.522012 5.053059 4.347782 5.121565 5.140124 30 C 4.220696 4.367318 3.843092 4.414621 4.682511 31 C 3.565547 3.090522 2.553928 3.112109 3.645295 32 H 3.131690 4.459109 5.181262 6.615916 7.564969 33 H 1.081526 2.858229 3.533803 4.812070 5.838702 34 H 4.330565 2.639188 1.931183 2.516929 3.080901 35 H 4.882055 2.764150 2.165461 1.093078 2.160175 36 H 8.138580 5.719224 5.869589 4.950120 5.679297 37 H 8.625011 6.510554 6.806967 6.303867 7.043744 38 H 10.114016 8.304065 8.555253 8.274764 8.862250 39 H 8.648669 7.269378 6.960602 7.081620 7.203322 40 H 6.857477 5.126979 4.641924 4.613487 4.772125 41 H 3.893040 3.818178 2.738816 3.875533 3.820465 42 H 5.345600 6.097972 5.430693 6.173529 6.109568 43 H 4.877122 5.043947 4.688095 5.085036 5.399731 44 H 2.739809 1.091309 2.188556 2.812823 4.236294 45 H 3.312781 1.091497 2.178737 2.764246 4.187535 46 H 5.995625 4.196728 2.768768 2.164384 1.091919 47 H 6.786053 4.711300 3.502286 2.170087 1.092080 48 H 5.787716 4.240022 2.811285 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737537 6.609162 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715904 3.024820 2.502025 3.721409 1.400894 22 C 5.973020 4.402658 3.774264 2.455102 2.421011 23 C 6.315638 5.195993 4.264347 1.438329 2.790114 24 C 5.539664 4.938890 3.764966 2.455422 2.420930 25 C 4.155425 3.758399 2.487088 3.722705 1.400266 26 C 3.861098 6.236583 5.760362 10.324588 6.780057 27 C 4.887743 7.254512 6.588929 10.604582 7.422735 28 C 6.137823 8.539378 7.938891 11.952579 8.804187 29 C 6.574855 8.973960 8.562235 12.974733 9.576886 30 C 5.853879 8.177501 7.947014 12.754519 9.093683 31 C 4.505685 6.812045 6.585289 11.493604 7.752663 32 H 6.794400 8.027929 7.129967 8.996422 7.234721 33 H 5.689544 7.596739 7.198246 11.304602 8.074370 34 H 2.498515 4.254645 3.238600 7.131608 3.837382 35 H 2.120639 4.258130 4.328279 9.804371 5.703436 36 H 3.489110 1.079825 2.209506 6.601054 2.936010 37 H 4.817909 2.735740 2.724552 4.588809 2.160535 38 H 6.862118 5.069351 4.649797 2.672808 3.405716 39 H 6.185195 5.879154 4.636419 2.673509 3.405666 40 H 3.775455 4.026346 2.685158 4.598349 2.150295 41 H 4.926459 7.183801 6.342029 9.873602 6.990625 42 H 7.640132 10.040747 9.640469 14.000262 10.650486 43 H 6.487054 8.716791 8.629857 13.627477 9.850507 44 H 3.345117 5.071551 4.942243 9.817335 6.063203 45 H 2.569442 3.921462 3.503302 8.052651 4.427164 46 H 2.756641 4.792202 4.175591 8.556156 5.070450 47 H 2.695589 4.495186 4.396658 9.427687 5.582078 48 H 3.437608 5.711949 5.400002 10.231259 6.522200 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428475 1.398923 0.000000 25 C 2.416863 2.791650 2.407601 1.387000 0.000000 26 C 8.039688 9.088883 9.052712 7.960455 6.744969 27 C 8.742976 9.662092 9.429794 8.224155 7.130930 28 C 10.124838 11.048122 10.798523 9.574742 8.501747 29 C 10.856410 11.878733 11.758060 10.592762 9.439719 30 C 10.305033 11.424540 11.465022 10.395867 9.157472 31 C 8.941630 10.082118 10.177894 9.157439 7.889941 32 H 8.031661 8.485569 8.196367 7.411194 6.896098 33 H 9.086025 10.059203 10.122956 9.227825 8.162482 34 H 5.161032 6.046575 5.877833 4.761869 3.580775 35 H 6.797574 8.069320 8.395012 7.546216 6.170064 36 H 2.925187 4.245391 5.260722 5.278613 4.282385 37 H 1.084724 2.136002 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875115 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332245 9.136732 8.770691 7.509953 6.517914 42 H 11.935832 12.948627 12.801990 11.617406 10.484479 43 H 11.011468 12.183007 12.309359 11.289504 10.019145 44 H 7.008691 8.169495 8.490007 7.733579 6.498938 45 H 5.361549 6.453507 6.740571 6.028583 4.845809 46 H 6.427432 7.413062 7.282435 6.126850 4.895364 47 H 6.781944 7.935319 8.076673 7.110704 5.798481 48 H 7.826856 8.927778 8.917597 7.806793 6.524815 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540750 5.471653 6.257540 7.030330 7.084563 33 H 3.038499 3.522548 3.890557 3.874919 3.430508 34 H 3.200153 3.616441 5.002471 5.883955 5.639437 35 H 2.741852 4.021307 4.968896 5.020343 4.064573 36 H 7.287546 8.328408 9.606747 10.007807 9.164815 37 H 8.326314 9.168242 10.531902 11.147189 10.472141 38 H 10.062362 10.680516 12.066667 12.865763 12.364949 39 H 8.198401 8.280137 9.582957 10.695554 10.638779 40 H 5.936270 6.206547 7.557978 8.548060 8.358920 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166664 1.083613 44 H 2.743358 3.986075 4.912568 4.963870 4.030676 45 H 3.457080 4.471201 5.688121 6.112648 5.416166 46 H 3.348601 3.696525 4.803846 5.520236 5.293103 47 H 4.008416 4.732348 5.658980 5.992660 5.437896 48 H 2.668315 3.178567 3.940604 4.284066 3.914605 31 32 33 34 35 31 C 0.000000 32 H 6.387095 0.000000 33 H 2.975618 4.164453 0.000000 34 H 4.435081 4.943906 4.908549 0.000000 35 H 2.795155 7.125466 4.727474 3.521263 0.000000 36 H 7.803594 8.848430 8.522549 5.294948 5.201030 37 H 9.090458 8.495945 9.251837 5.689603 6.804095 38 H 11.009078 9.252730 10.899706 7.070253 8.938486 39 H 9.472681 7.447928 9.512763 5.041729 8.089533 40 H 7.147467 6.504858 7.574931 2.790691 5.628694 41 H 3.371744 5.127940 4.106767 3.184374 4.515700 42 H 3.388299 7.790141 4.636843 6.936791 6.027321 43 H 2.134360 7.878966 3.949428 6.557289 4.532512 44 H 2.796473 5.164342 2.700419 3.627722 2.583754 45 H 4.097986 4.600121 3.801249 2.521760 3.093852 46 H 4.290361 7.312741 6.170779 2.632707 3.062786 47 H 4.443585 8.541667 6.760778 3.904564 2.515626 48 H 3.114263 7.776412 5.645532 3.731965 2.484139 36 37 38 39 40 36 H 0.000000 37 H 2.306191 0.000000 38 H 4.709973 2.464870 0.000000 39 H 6.292942 4.959580 4.301173 0.000000 40 H 4.751890 4.297530 4.959422 2.479881 0.000000 41 H 8.260566 8.870283 10.178166 7.461159 5.546002 42 H 11.070020 12.230290 13.939937 11.681344 9.573541 43 H 9.652067 11.092705 13.090082 11.586801 9.265047 44 H 5.958049 7.006968 8.971770 8.262575 6.071573 45 H 4.827705 5.469906 7.274703 6.601231 4.537745 46 H 5.805242 6.863080 8.440602 6.354962 4.010066 47 H 5.388750 6.970717 8.869186 7.527290 5.132152 48 H 6.710781 8.106396 9.919725 8.072606 5.681678 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479969 5.961040 4.502698 0.000000 45 H 4.552116 7.167961 6.064814 1.778415 0.000000 46 H 3.525007 6.483671 6.129872 4.755633 4.375152 47 H 4.897464 6.913623 6.022622 4.918730 4.847412 48 H 3.518079 5.187043 4.626102 4.443803 4.750879 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361366 0.0722605 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9198501881 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000001 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2369. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3145 1754. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2369. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 2787 2668. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 -0.000003478 -0.000001507 2 9 -0.000001068 -0.000001411 -0.000000280 3 9 0.000001286 0.000003456 0.000001180 4 8 0.000000437 0.000000971 0.000000326 5 7 -0.000002265 0.000000705 0.000001084 6 7 -0.000002480 0.000001701 0.000001439 7 7 -0.000003161 0.000002256 0.000001861 8 7 0.000000622 -0.000000937 -0.000000750 9 7 0.000001268 0.000001160 0.000000153 10 6 -0.000002968 0.000002657 0.000002245 11 6 -0.000002878 0.000001516 0.000001660 12 6 -0.000001445 -0.000000146 0.000000388 13 6 -0.000000048 -0.000000009 0.000000031 14 6 0.000000718 -0.000001087 -0.000000777 15 6 0.000002151 -0.000000955 -0.000001069 16 6 0.000000583 -0.000001912 -0.000000924 17 6 0.000000118 -0.000003016 -0.000001338 18 6 0.000000401 -0.000001813 -0.000000989 19 6 0.000000790 0.000000925 -0.000000205 20 6 0.000000581 -0.000001111 -0.000000798 21 6 0.000000077 -0.000001869 -0.000000693 22 6 0.000000328 -0.000001267 -0.000000665 23 6 0.000001089 -0.000000026 -0.000000200 24 6 0.000001406 0.000000766 0.000000123 25 6 0.000001340 0.000000161 -0.000000339 26 6 0.000000111 0.000000501 0.000000189 27 6 0.000000604 0.000001784 0.000000656 28 6 0.000000863 0.000002192 0.000000634 29 6 0.000000263 0.000001478 0.000000599 30 6 -0.000000369 0.000000236 0.000000254 31 6 -0.000000362 -0.000000274 0.000000009 32 1 -0.000003184 0.000003313 0.000002496 33 1 -0.000002824 0.000000990 0.000001311 34 1 0.000000571 0.000000671 0.000000054 35 1 0.000000180 -0.000001929 -0.000000954 36 1 -0.000000112 -0.000003825 -0.000001704 37 1 -0.000000536 -0.000002768 -0.000001076 38 1 -0.000000217 -0.000001697 -0.000000732 39 1 0.000001961 0.000001756 0.000000140 40 1 0.000001699 0.000000641 -0.000000263 41 1 0.000001081 0.000002398 0.000000745 42 1 0.000000360 0.000001883 0.000000731 43 1 -0.000000757 -0.000000381 0.000000067 44 1 -0.000002064 -0.000000988 0.000000198 45 1 -0.000001715 -0.000000690 0.000000200 46 1 0.000002629 -0.000000156 -0.000000893 47 1 0.000002663 -0.000001781 -0.000001622 48 1 0.000002322 -0.000000590 -0.000000994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003825 RMS 0.000001448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000475 RMS 0.000000113 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= 3.18D-11 DEPred=-1.33D-11 R=-2.39D+00 Trust test=-2.39D+00 RLast= 7.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04585 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-2.73463510D-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= 2.21330453D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005470 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 0.00000 0.00000 3.27812 R2 3.24509 0.00000 0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R4 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 -0.00000 0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 -0.00000 0.00000 0.00000 0.00000 1.84069 R7 2.54744 -0.00000 0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 0.00000 0.00000 0.00000 0.00000 2.54279 R9 2.73856 -0.00000 0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R11 2.56916 0.00000 0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 0.00000 0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 -0.00000 0.00000 -0.00000 -0.00000 2.45928 R14 2.61010 -0.00000 0.00000 0.00000 0.00000 2.61010 R15 2.18792 0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 0.00000 0.00000 -0.00000 -0.00000 2.04213 R17 2.04379 -0.00000 0.00000 0.00000 0.00000 2.04379 R18 2.92940 0.00000 0.00000 0.00000 0.00000 2.92940 R19 2.06227 -0.00000 0.00000 -0.00000 -0.00000 2.06227 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.94809 -0.00000 0.00000 -0.00000 -0.00000 2.94808 R22 2.87996 -0.00000 0.00000 0.00000 0.00000 2.87996 R23 2.89993 -0.00000 0.00000 0.00000 0.00000 2.89993 R24 2.84705 0.00000 0.00000 0.00000 0.00000 2.84705 R25 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 R26 2.06343 -0.00000 0.00000 0.00000 0.00000 2.06343 R27 2.06373 0.00000 0.00000 -0.00000 -0.00000 2.06373 R28 2.06416 0.00000 0.00000 -0.00000 -0.00000 2.06416 R29 2.58320 0.00000 0.00000 0.00000 0.00000 2.58320 R30 2.04057 0.00000 0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 0.00000 0.00000 -0.00000 -0.00000 2.78605 R32 2.71805 -0.00000 0.00000 -0.00000 -0.00000 2.71805 R33 2.64731 0.00000 0.00000 0.00000 0.00000 2.64731 R34 2.64612 -0.00000 0.00000 0.00000 0.00000 2.64612 R35 2.61895 -0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04983 0.00000 0.00000 -0.00000 -0.00000 2.04983 R37 2.64540 -0.00000 0.00000 0.00000 0.00000 2.64540 R38 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 R39 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R40 2.62105 -0.00000 0.00000 0.00000 0.00000 2.62105 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63477 -0.00000 0.00000 -0.00000 -0.00000 2.63477 R44 2.63587 -0.00000 0.00000 0.00000 0.00000 2.63587 R45 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R46 2.04525 -0.00000 0.00000 0.00000 0.00000 2.04525 R47 2.61831 0.00000 0.00000 -0.00000 -0.00000 2.61831 R48 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61670 -0.00000 0.00000 -0.00000 -0.00000 2.61669 R51 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 A1 1.56220 -0.00000 0.00000 0.00000 0.00000 1.56221 A2 1.87019 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 0.000341 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-8.284657D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963076 7.943602 6.660928 2 9 0 -2.017620 10.800401 2.891138 3 9 0 2.343907 9.541000 -0.062685 4 8 0 1.107453 8.410658 4.434438 5 7 0 1.136173 11.165357 5.059633 6 7 0 2.178863 10.894562 5.870001 7 7 0 2.712464 12.542331 4.419273 8 7 0 -0.481847 7.355715 6.489849 9 7 0 3.710823 4.230085 12.044753 10 6 0 3.096957 11.744475 5.450747 11 6 0 1.473388 12.143659 4.199506 12 6 0 -0.086385 10.390977 5.135927 13 6 0 -0.045362 9.171868 4.179309 14 6 0 -1.329340 8.305131 4.363570 15 6 0 -1.300579 7.076342 3.444779 16 6 0 -1.461628 7.858346 5.796298 17 6 0 -2.194862 7.254226 8.033325 18 6 0 -0.875568 7.013296 7.768700 19 6 0 2.937382 4.703030 11.324605 20 6 0 0.107869 6.426490 8.697198 21 6 0 -0.142430 6.376724 10.074652 22 6 0 0.779859 5.809615 10.939784 23 6 0 1.975717 5.289876 10.430403 24 6 0 2.242123 5.342224 9.058079 25 6 0 1.310328 5.908409 8.200780 26 6 0 0.057521 9.665799 2.741239 27 6 0 1.171718 9.358313 1.961510 28 6 0 1.260256 9.850183 0.668258 29 6 0 0.278751 10.647971 0.102634 30 6 0 -0.837665 10.960984 0.871640 31 6 0 -0.925918 10.468062 2.162617 32 1 0 4.074904 11.795114 5.907755 33 1 0 0.792009 12.527143 3.452271 34 1 0 0.984157 7.984358 5.301526 35 1 0 -2.195678 8.924107 4.116287 36 1 0 -2.751519 7.048805 8.935520 37 1 0 -1.056151 6.799093 10.478810 38 1 0 0.585187 5.774160 12.005603 39 1 0 3.171219 4.938605 8.671781 40 1 0 1.505933 5.946737 7.135459 41 1 0 1.964070 8.743442 2.368303 42 1 0 0.391089 11.011741 -0.911546 43 1 0 -1.638637 11.581023 0.486656 44 1 0 -0.933295 11.037697 4.900445 45 1 0 -0.173303 10.049983 6.169142 46 1 0 -0.411256 6.478202 3.653636 47 1 0 -2.187192 6.460198 3.608857 48 1 0 -1.280169 7.382890 2.396570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823536 0.000000 3 F 8.713365 5.416095 0.000000 4 O 4.663111 4.225958 4.799021 0.000000 5 N 5.454144 3.844733 5.507749 2.824900 0.000000 6 N 5.981076 5.147131 6.087375 3.062440 1.348047 7 N 7.641013 5.267183 5.406642 4.432495 2.188793 8 N 2.555656 5.212982 7.462979 2.804192 4.379141 9 N 9.344341 12.640125 13.291513 9.064856 10.174415 10 C 7.255011 5.796704 5.985008 4.013147 2.081592 11 C 6.586447 3.962740 5.069311 3.758244 1.345588 12 C 4.073159 2.989377 5.801237 2.416402 1.449184 13 C 4.022452 2.863792 4.882559 1.404818 2.478910 14 C 2.842121 2.977944 5.883184 2.440106 3.839811 15 C 3.722855 3.832659 5.626644 2.925482 5.026486 16 C 1.734704 4.171902 7.186175 2.959712 4.269376 17 C 1.717227 6.248909 9.559035 5.019423 5.935957 18 C 2.539747 6.279893 8.836566 4.123384 5.350305 19 C 8.189420 11.526202 12.386628 8.035518 9.179102 20 C 3.984813 7.573582 9.562196 4.806997 6.061861 21 C 4.697304 8.642229 10.906884 6.124632 7.050975 22 C 6.072239 9.874945 11.722791 7.013721 7.961603 23 C 6.755951 10.156433 11.327511 6.815039 8.004454 24 C 6.293457 9.271907 10.041336 5.663994 7.149796 25 C 4.977463 7.949787 9.085640 4.526339 6.126388 26 C 5.239650 2.369810 3.620100 2.354710 2.964307 27 C 6.417356 3.621561 2.346224 2.649066 3.586787 28 C 7.575201 4.072908 1.343195 4.034810 4.585767 29 C 7.799633 3.615565 2.348954 4.945386 5.057143 30 C 6.865699 2.344451 3.607177 4.793868 4.634338 31 C 5.545964 1.353885 4.062410 3.678136 3.623692 32 H 8.058199 6.870828 6.612378 4.736134 3.122827 33 H 6.738322 3.345224 4.866247 4.243772 2.134601 34 H 4.174959 4.769773 5.748636 0.974052 3.193803 35 H 2.832929 2.247927 6.200984 3.357904 4.124843 36 H 2.453404 7.151758 10.636828 6.083260 6.861680 37 H 4.418426 8.631782 11.410590 6.619121 7.296439 38 H 6.772164 10.728987 12.764237 8.034079 8.809943 39 H 7.120613 9.731420 9.907441 5.854005 7.480741 40 H 4.917793 7.347635 8.089141 3.677664 5.628479 41 H 6.583550 4.512016 2.586519 2.261293 3.714074 42 H 8.832115 4.506323 2.587884 5.988185 6.019446 43 H 7.287427 2.556273 4.508229 5.759965 5.365115 44 H 4.097894 2.295514 6.132929 3.359040 2.079503 45 H 3.530089 3.835354 6.740259 2.708675 2.046899 46 H 4.207492 4.673672 5.548215 2.578859 5.132327 47 H 3.481037 4.402412 6.595637 3.916703 5.940373 48 H 4.618584 3.530979 4.882551 3.303022 5.218972 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470685 6.433654 0.000000 9 N 9.213561 11.324226 7.629220 0.000000 10 C 1.319479 1.359539 5.757499 10.016177 0.000000 11 C 2.201929 1.320056 5.656237 11.365679 2.088284 12 C 2.433888 3.602149 3.346985 10.005361 3.473433 13 C 3.282270 4.361561 2.971115 10.019748 4.255471 14 C 4.613239 5.856035 2.478043 10.050364 5.709917 15 C 5.706752 6.850634 3.165568 10.352530 6.719650 16 C 4.741014 6.423314 1.301393 8.886041 6.000176 17 C 6.087815 8.068909 2.308038 7.753328 7.405093 18 C 5.291393 7.393434 1.381205 6.860458 6.598328 19 C 8.286322 10.449347 6.488662 1.157800 9.171130 20 C 5.678532 7.904940 2.466499 5.386241 6.910504 21 C 6.593811 8.840161 3.731547 4.830829 7.790179 22 C 7.315504 9.569823 4.876910 3.508051 8.409581 23 C 7.228488 9.448523 5.082841 2.596127 8.228973 24 C 6.402835 8.577954 4.250878 3.509153 7.398136 25 C 5.572127 7.763678 2.869472 4.832730 6.694355 26 C 3.974809 4.258986 4.436157 11.377565 4.571707 27 C 4.318646 4.307258 5.220204 11.593859 4.644899 28 C 5.384487 4.840112 6.568730 12.923445 5.462052 29 C 6.077315 5.305180 7.225924 13.985084 6.143852 30 C 5.838448 5.262108 6.684971 13.814203 6.087966 31 C 4.854510 4.757406 5.348724 12.572523 5.350192 32 H 2.099379 2.151779 6.388355 9.748074 1.080648 33 H 3.230186 2.150226 6.131334 12.295991 3.149486 34 H 3.196838 4.953841 1.989088 8.185376 4.315632 35 H 5.108308 6.105179 3.321275 10.944458 6.143879 36 H 6.963902 8.968302 3.350659 7.705477 8.270287 37 H 6.962708 9.159980 4.068349 5.637022 8.184530 38 H 8.148861 10.386811 5.836387 3.486446 9.215194 39 H 6.656438 8.724159 4.893684 3.488568 7.529970 40 H 5.151232 7.234310 2.520575 5.648858 6.243667 41 H 4.115257 4.381567 4.989532 10.819205 4.448718 42 H 7.014218 6.012414 8.301156 14.995905 6.952510 43 H 6.635129 5.943204 7.431670 14.705190 6.862562 44 H 3.262829 3.973287 4.035716 10.906536 4.128595 45 H 2.517039 4.195414 2.730775 9.136763 3.752599 46 H 5.578998 6.864218 2.969699 9.615425 6.578054 47 H 6.621087 7.852118 3.465583 10.532062 7.696647 48 H 6.030047 6.830248 4.170490 11.310951 6.892797 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337447 1.550170 0.000000 14 C 4.755680 2.547984 1.560059 0.000000 15 C 5.825994 3.914212 2.550751 1.534577 0.000000 16 C 5.433965 2.956620 2.519088 1.506595 2.483367 17 C 7.215316 4.762331 4.811563 3.914158 4.678263 18 C 6.676628 4.354656 4.269941 3.670103 4.345216 19 C 10.405444 8.932841 8.939940 8.923904 9.256597 20 C 7.401344 5.332687 5.288847 4.937125 5.476673 21 C 8.389621 6.364619 6.525130 6.143612 6.766535 22 C 9.275368 7.444731 7.595378 7.343223 7.880859 23 C 9.276354 7.635769 7.630910 7.538012 7.919881 24 C 8.393819 6.804053 6.610685 6.600953 6.860542 25 C 7.410473 5.606919 5.353530 5.237968 5.549815 26 C 3.204842 2.506217 1.524008 2.531158 3.007439 27 C 3.585775 3.567372 2.536667 3.624138 3.676918 28 C 4.216061 4.697443 3.806866 4.769541 4.686271 29 C 4.522013 5.053059 4.347782 5.121565 5.140112 30 C 4.220709 4.367319 3.843092 4.414620 4.682497 31 C 3.565559 3.090523 2.553928 3.112108 3.645282 32 H 3.131690 4.459108 5.181268 6.615916 7.564977 33 H 1.081526 2.858230 3.533787 4.812065 5.838682 34 H 4.330541 2.639185 1.931181 2.516928 3.080913 35 H 4.882057 2.764143 2.165459 1.093078 2.160176 36 H 8.138624 5.719263 5.869602 4.950119 5.679281 37 H 8.625115 6.510643 6.807016 6.303884 7.043735 38 H 10.114077 8.304123 8.555284 8.274775 8.862251 39 H 8.648508 7.269293 6.960547 7.081612 7.203364 40 H 6.857311 5.126877 4.641854 4.613477 4.772173 41 H 3.893013 3.818177 2.738815 3.875533 3.820465 42 H 5.345603 6.097972 5.430693 6.173529 6.109556 43 H 4.877142 5.043948 4.688095 5.085036 5.399715 44 H 2.739815 1.091309 2.188557 2.812828 4.236295 45 H 3.312784 1.091497 2.178736 2.764240 4.187535 46 H 5.995603 4.196729 2.768762 2.164383 1.091920 47 H 6.786047 4.711301 3.502285 2.170088 1.092080 48 H 5.787709 4.240021 2.811289 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430408 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737538 6.609164 5.702665 0.000000 20 C 3.595658 2.535438 1.474314 4.228442 0.000000 21 C 4.715909 3.024814 2.502026 3.721408 1.400895 22 C 5.973024 4.402655 3.774264 2.455101 2.421012 23 C 6.315640 5.195996 4.264348 1.438328 2.790115 24 C 5.539662 4.938897 3.764967 2.455422 2.420930 25 C 4.155422 3.758407 2.487089 3.722705 1.400266 26 C 3.861100 6.236593 5.760364 10.324576 6.780053 27 C 4.887741 7.254514 6.588925 10.604564 7.422726 28 C 6.137823 8.539382 7.938889 11.952560 8.804179 29 C 6.574857 8.973969 8.562236 12.974717 9.576881 30 C 5.853883 8.177516 7.947019 12.754507 9.093681 31 C 4.505691 6.812062 6.585295 11.493595 7.752663 32 H 6.794391 8.027931 7.129942 8.996326 7.234672 33 H 5.689553 7.596783 7.198256 11.304557 8.074360 34 H 2.498509 4.254642 3.238593 7.131597 3.837372 35 H 2.120639 4.258132 4.328280 9.804369 5.703435 36 H 3.489110 1.079825 2.209508 6.601060 2.936014 37 H 4.817919 2.735728 2.724553 4.588808 2.160536 38 H 6.862124 5.069345 4.649797 2.672808 3.405717 39 H 6.185190 5.879163 4.636420 2.673509 3.405666 40 H 3.775450 4.026359 2.685161 4.598347 2.150296 41 H 4.926454 7.183798 6.342021 9.873581 6.990612 42 H 7.640133 10.040756 9.640470 14.000245 10.650480 43 H 6.487060 8.716810 8.629864 13.627468 9.850507 44 H 3.345140 5.071602 4.942269 9.817330 6.063216 45 H 2.569449 3.921497 3.503317 8.052643 4.427169 46 H 2.756643 4.792196 4.175603 8.556190 5.070472 47 H 2.695581 4.495159 4.396654 9.427708 5.582084 48 H 3.437606 5.711937 5.400007 10.231285 6.522213 21 22 23 24 25 21 C 0.000000 22 C 1.385887 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791004 2.428474 1.398923 0.000000 25 C 2.416862 2.791649 2.407601 1.387000 0.000000 26 C 8.039711 9.088899 9.052702 7.960418 6.744931 27 C 8.742993 9.662102 9.429779 8.224112 7.130886 28 C 10.124856 11.048133 10.798507 9.574699 8.501704 29 C 10.856431 11.878747 11.758047 10.592723 9.439680 30 C 10.305058 11.424558 11.465013 10.395833 9.157438 31 C 8.941656 10.082137 10.177887 9.157407 7.889908 32 H 8.031680 8.485567 8.196282 7.411034 6.895950 33 H 9.086075 10.059234 10.122920 9.227729 8.162391 34 H 5.161048 6.046586 5.877822 4.761831 3.580729 35 H 6.797580 8.069324 8.395012 7.546209 6.170056 36 H 2.925177 4.245386 5.260729 5.278627 4.282400 37 H 1.084723 2.136000 3.387078 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408798 3.875633 39 H 3.875113 3.408973 2.155311 1.084138 2.150646 40 H 3.397182 3.875420 3.392465 2.145665 1.083807 41 H 8.332257 9.136738 8.770672 7.509906 6.517865 42 H 11.935853 12.948641 12.801976 11.617365 10.484440 43 H 11.011495 12.183028 12.309353 11.289473 10.019114 44 H 7.008748 8.169538 8.490007 7.733538 6.498895 45 H 5.361603 6.453547 6.740567 6.028535 4.845755 46 H 6.427442 7.413078 7.282467 6.126897 4.895409 47 H 6.781927 7.935310 8.076692 7.110746 5.798524 48 H 7.826862 8.927789 8.917621 7.806828 6.524846 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791772 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540774 5.471685 6.257582 7.030373 7.084601 33 H 3.038475 3.522504 3.890514 3.874892 3.430503 34 H 3.200152 3.616440 5.002471 5.883954 5.639436 35 H 2.741855 4.021312 4.968903 5.020350 4.064579 36 H 7.287557 8.328411 9.606752 10.007818 9.164832 37 H 8.326361 9.168282 10.531943 11.147235 10.472191 38 H 10.062392 10.680542 12.066693 12.865792 12.364982 39 H 8.198343 8.280070 9.582890 10.695491 10.638723 40 H 5.936202 6.206472 7.557906 8.547994 8.358861 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874755 3.381178 2.166665 1.083613 44 H 2.743354 3.986070 4.912562 4.963863 4.030670 45 H 3.457080 4.471203 5.688123 6.112648 5.416164 46 H 3.348581 3.696502 4.803820 5.520208 5.293076 47 H 4.008413 4.732346 5.658977 5.992655 5.437890 48 H 2.668311 3.178573 3.940604 4.284055 3.914585 31 32 33 34 35 31 C 0.000000 32 H 6.387124 0.000000 33 H 2.975617 4.164453 0.000000 34 H 4.435080 4.943895 4.908520 0.000000 35 H 2.795160 7.125464 4.727479 3.521260 0.000000 36 H 7.803612 8.848439 8.522606 5.294946 5.201031 37 H 9.090510 8.496028 9.251946 5.689638 6.804109 38 H 11.009111 9.252770 10.899772 7.070275 8.938494 39 H 9.472627 7.447698 9.512615 5.041674 8.089520 40 H 7.147408 6.504643 7.574781 2.790601 5.628681 41 H 3.371744 5.127967 4.106715 3.184373 4.515705 42 H 3.388299 7.790189 4.636818 6.936790 6.027328 43 H 2.134360 7.879003 3.949437 6.557288 4.532518 44 H 2.796470 5.164340 2.700432 3.627722 2.583753 45 H 4.097983 4.600116 3.801255 2.521761 3.093834 46 H 4.290338 7.312744 6.170744 2.632721 3.062786 47 H 4.443580 8.541669 6.760768 3.904568 2.515632 48 H 3.114244 7.776436 5.645508 3.731984 2.484136 36 37 38 39 40 36 H 0.000000 37 H 2.306160 0.000000 38 H 4.709961 2.464867 0.000000 39 H 6.292959 4.959579 4.301172 0.000000 40 H 4.751913 4.297531 4.959421 2.479878 0.000000 41 H 8.260564 8.870318 10.178187 7.461088 5.545919 42 H 11.070030 12.230336 13.939967 11.681279 9.573476 43 H 9.652088 11.092758 13.090117 11.586747 9.264992 44 H 5.958106 7.007069 8.971837 8.262502 6.071490 45 H 4.827744 5.470004 7.274767 6.601153 4.537645 46 H 5.805233 6.863080 8.440612 6.355019 4.010132 47 H 5.388717 6.970679 8.869164 7.527352 5.132226 48 H 6.710764 8.106393 9.919732 8.072649 5.681722 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529593 0.000000 44 H 4.479963 5.961033 4.502693 0.000000 45 H 4.552119 7.167961 6.064811 1.778415 0.000000 46 H 3.524991 6.483642 6.129845 4.755633 4.375158 47 H 4.897464 6.913619 6.022615 4.918735 4.847408 48 H 3.518094 5.187032 4.626077 4.443797 4.750878 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775862 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361357 0.0722608 0.0650451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9200741080 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000018 -0.000019 0.000023 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2283. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1106 588. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3228 384. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 A.U. after 5 cycles NFock= 5 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 0.000000107 -0.000003181 -0.000001579 2 9 -0.000000976 -0.000001485 -0.000000380 3 9 0.000001493 0.000003379 0.000001001 4 8 0.000000666 0.000000951 0.000000391 5 7 -0.000002282 0.000001265 0.000001260 6 7 -0.000002340 0.000001573 0.000001428 7 7 -0.000003386 0.000003179 0.000002713 8 7 0.000000695 -0.000001165 -0.000000589 9 7 0.000001157 0.000001277 0.000000119 10 6 -0.000002845 0.000002065 0.000001687 11 6 -0.000002676 0.000000710 0.000001091 12 6 -0.000001673 -0.000000556 0.000000375 13 6 -0.000000111 0.000000370 -0.000000066 14 6 0.000000561 -0.000001382 -0.000000764 15 6 0.000002295 -0.000000943 -0.000001083 16 6 0.000000250 -0.000001579 -0.000000835 17 6 0.000000007 -0.000003205 -0.000001509 18 6 0.000000536 -0.000001601 -0.000001056 19 6 0.000001389 0.000000484 0.000000218 20 6 0.000000597 -0.000001208 -0.000000488 21 6 0.000000020 -0.000001630 -0.000000944 22 6 0.000000228 -0.000001192 -0.000000550 23 6 0.000000677 0.000000225 -0.000000263 24 6 0.000001498 0.000000720 -0.000000341 25 6 0.000001229 0.000000016 -0.000000403 26 6 0.000000035 0.000000621 0.000000263 27 6 0.000000767 0.000001768 0.000000489 28 6 0.000000574 0.000002267 0.000001067 29 6 0.000000256 0.000001512 0.000000507 30 6 -0.000000315 0.000000244 0.000000166 31 6 -0.000000449 -0.000000147 0.000000176 32 1 -0.000003193 0.000003355 0.000002488 33 1 -0.000002863 0.000001016 0.000001341 34 1 0.000000683 0.000000583 0.000000184 35 1 0.000000104 -0.000002030 -0.000000894 36 1 -0.000000009 -0.000003903 -0.000001688 37 1 -0.000000498 -0.000002680 -0.000001090 38 1 -0.000000173 -0.000001641 -0.000000651 39 1 0.000001984 0.000001666 0.000000150 40 1 0.000001640 0.000000625 -0.000000249 41 1 0.000001076 0.000002381 0.000000714 42 1 0.000000330 0.000001877 0.000000744 43 1 -0.000000754 -0.000000386 0.000000047 44 1 -0.000002107 -0.000001041 0.000000151 45 1 -0.000001703 -0.000000590 0.000000257 46 1 0.000002547 -0.000000168 -0.000000943 47 1 0.000002626 -0.000001784 -0.000001651 48 1 0.000002326 -0.000000634 -0.000001011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003903 RMS 0.000001451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000411 RMS 0.000000081 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= 5.91D-11 DEPred=-8.28D-11 R=-7.14D-01 Trust test=-7.14D-01 RLast= 1.67D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04585 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-1.23929426D-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= 2.21330455D-03 Quartic linear search produced a step of -0.76721. Iteration 1 RMS(Cart)= 0.00004586 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27812 -0.00000 -0.00000 0.00000 -0.00000 3.27811 R2 3.24509 0.00000 0.00000 -0.00000 0.00000 3.24509 R3 2.55847 -0.00000 -0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 0.00000 0.00000 0.00000 0.00000 2.65472 R6 1.84069 0.00000 -0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 -0.00000 0.00000 -0.00000 0.00000 2.54744 R8 2.54279 -0.00000 -0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 -0.00000 -0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 -0.00000 0.00000 0.00000 0.00000 2.56916 R12 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 0.00000 0.00000 -0.00000 0.00000 2.45928 R14 2.61010 -0.00000 -0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 -0.00000 -0.00000 0.00000 -0.00000 2.18792 R16 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R17 2.04379 0.00000 -0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 -0.00000 -0.00000 0.00000 -0.00000 2.92940 R19 2.06227 0.00000 0.00000 -0.00000 0.00000 2.06227 R20 2.06263 0.00000 0.00000 -0.00000 0.00000 2.06263 R21 2.94808 0.00000 0.00000 -0.00000 0.00000 2.94808 R22 2.87996 -0.00000 -0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 0.00000 -0.00000 0.00000 -0.00000 2.89993 R24 2.84705 -0.00000 -0.00000 -0.00000 -0.00000 2.84705 R25 2.06562 0.00000 -0.00000 0.00000 -0.00000 2.06562 R26 2.06343 -0.00000 -0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R28 2.06416 0.00000 0.00000 -0.00000 0.00000 2.06416 R29 2.58320 -0.00000 -0.00000 0.00000 0.00000 2.58320 R30 2.04057 -0.00000 0.00000 0.00000 0.00000 2.04057 R31 2.78605 0.00000 0.00000 -0.00000 0.00000 2.78605 R32 2.71805 0.00000 0.00000 -0.00000 0.00000 2.71805 R33 2.64731 -0.00000 -0.00000 0.00000 -0.00000 2.64731 R34 2.64612 -0.00000 -0.00000 -0.00000 -0.00000 2.64612 R35 2.61895 0.00000 0.00000 -0.00000 0.00000 2.61895 R36 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R37 2.64540 0.00000 -0.00000 -0.00000 -0.00000 2.64540 R38 2.04852 0.00000 0.00000 -0.00000 0.00000 2.04852 R39 2.64358 0.00000 0.00000 -0.00000 0.00000 2.64358 R40 2.62105 0.00000 -0.00000 -0.00000 -0.00000 2.62105 R41 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 0.00000 2.04810 R43 2.63477 0.00000 0.00000 -0.00000 0.00000 2.63477 R44 2.63587 -0.00000 -0.00000 -0.00000 -0.00000 2.63587 R45 2.62003 -0.00000 -0.00000 0.00000 -0.00000 2.62003 R46 2.04525 -0.00000 -0.00000 -0.00000 -0.00000 2.04525 R47 2.61831 0.00000 0.00000 -0.00000 0.00000 2.61831 R48 2.62919 -0.00000 -0.00000 0.00000 -0.00000 2.62919 R49 2.04712 -0.00000 -0.00000 0.00000 -0.00000 2.04712 R50 2.61669 0.00000 0.00000 0.00000 0.00000 2.61669 R51 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 A1 1.56221 -0.00000 -0.00000 -0.00000 -0.00000 1.56220 A2 1.87019 0.00000 0.00000 0.00000 0.00000 1.87019 A3 1.91396 0.00000 0.00000 -0.00000 0.00000 1.91396 A4 2.11010 -0.00000 0.00000 -0.00000 -0.00000 2.11010 A5 2.25696 0.00000 -0.00000 0.00000 -0.00000 2.25696 A6 1.79034 -0.00000 -0.00000 0.00000 -0.00000 1.79034 A7 1.78701 -0.00000 -0.00000 -0.00000 -0.00000 1.78701 A8 1.95474 -0.00000 -0.00000 -0.00000 -0.00000 1.95474 A9 2.00678 0.00000 0.00000 -0.00000 0.00000 2.00678 A10 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A11 2.15231 -0.00000 -0.00000 0.00000 -0.00000 2.15231 A12 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.14307 -0.00000 -0.00000 0.00000 0.00000 2.14307 A14 2.21343 -0.00000 -0.00000 -0.00000 -0.00000 2.21343 A15 1.94488 -0.00000 0.00000 -0.00000 -0.00000 1.94488 A16 1.90357 0.00000 -0.00000 0.00000 -0.00000 1.90357 A17 1.85871 -0.00000 0.00000 -0.00000 0.00000 1.85871 A18 1.93203 -0.00000 -0.00000 -0.00000 -0.00000 1.93203 A19 1.91832 0.00000 0.00000 0.00000 0.00000 1.91832 A20 1.90455 -0.00000 -0.00000 0.00000 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0.00000 0.00000 2.09026 A58 2.09188 -0.00000 -0.00000 -0.00000 -0.00000 2.09188 A59 2.10104 -0.00000 0.00000 -0.00000 0.00000 2.10104 A60 2.08712 -0.00000 -0.00000 0.00000 -0.00000 2.08711 A61 2.09303 0.00000 -0.00000 0.00000 0.00000 2.09303 A62 2.10304 0.00000 0.00000 -0.00000 0.00000 2.10304 A63 2.10460 -0.00000 -0.00000 0.00000 -0.00000 2.10460 A64 2.08331 -0.00000 -0.00000 0.00000 -0.00000 2.08331 A65 2.09525 0.00000 0.00000 -0.00000 0.00000 2.09525 A66 2.10619 0.00000 0.00000 0.00000 0.00000 2.10619 A67 2.12969 -0.00000 -0.00000 -0.00000 -0.00000 2.12969 A68 2.04686 -0.00000 -0.00000 0.00000 0.00000 2.04686 A69 2.08798 -0.00000 -0.00000 -0.00000 -0.00000 2.08798 A70 2.09456 0.00000 0.00000 0.00000 0.00000 2.09456 A71 2.10063 -0.00000 -0.00000 -0.00000 -0.00000 2.10063 A72 2.06855 -0.00000 -0.00000 -0.00000 -0.00000 2.06855 A73 2.07361 -0.00000 -0.00000 0.00000 -0.00000 2.07361 A74 2.14102 0.00000 0.00000 0.00000 0.00000 2.14102 A75 2.06273 -0.00000 -0.00000 0.00000 -0.00000 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-3.12782 D28 0.01247 0.00000 0.00000 -0.00000 0.00000 0.01247 D29 3.14082 0.00000 -0.00000 -0.00000 -0.00000 3.14082 D30 0.94175 -0.00000 0.00001 0.00000 0.00001 0.94176 D31 3.06948 0.00000 0.00001 -0.00000 0.00001 3.06949 D32 -1.09818 0.00000 0.00001 -0.00000 0.00001 -1.09817 D33 3.06346 -0.00000 0.00001 0.00000 0.00001 3.06347 D34 -1.09200 0.00000 0.00001 -0.00000 0.00001 -1.09199 D35 1.02353 0.00000 0.00001 0.00000 0.00001 1.02354 D36 -1.11454 0.00000 0.00001 0.00000 0.00001 -1.11453 D37 1.01319 0.00000 0.00001 0.00000 0.00001 1.01320 D38 3.12872 0.00000 0.00001 0.00000 0.00001 3.12872 D39 -1.00647 -0.00000 0.00001 0.00000 0.00001 -1.00646 D40 1.11663 0.00000 0.00001 0.00000 0.00001 1.11664 D41 -3.10193 -0.00000 0.00001 0.00000 0.00001 -3.10192 D42 -3.12333 0.00000 0.00001 0.00000 0.00001 -3.12331 D43 -1.00022 0.00000 0.00001 0.00000 0.00001 -1.00021 D44 1.06440 -0.00000 0.00001 0.00000 0.00001 1.06441 D45 1.05574 0.00000 0.00001 0.00000 0.00001 1.05575 D46 -3.10434 0.00000 0.00001 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D101 -3.11013 -0.00000 -0.00000 -0.00000 -0.00000 -3.11014 D102 0.02546 0.00000 0.00000 -0.00000 -0.00000 0.02546 D103 0.00023 -0.00000 -0.00000 0.00000 -0.00000 0.00023 D104 3.13583 0.00000 0.00000 0.00000 0.00000 3.13583 D105 -0.02050 -0.00000 0.00000 0.00000 0.00000 -0.02050 D106 3.10838 0.00000 0.00000 0.00000 0.00000 3.10838 D107 -3.13041 -0.00000 -0.00000 -0.00000 -0.00000 -3.13041 D108 -0.00154 0.00000 0.00000 -0.00000 0.00000 -0.00154 D109 3.14065 0.00000 0.00000 0.00000 0.00000 3.14065 D110 0.00121 -0.00000 -0.00000 0.00000 -0.00000 0.00121 D111 0.00507 0.00000 -0.00000 -0.00000 -0.00000 0.00507 D112 -3.13437 -0.00000 -0.00000 -0.00000 -0.00000 -3.13437 D113 -3.14079 -0.00000 -0.00000 -0.00000 -0.00000 -3.14079 D114 -0.00006 -0.00000 -0.00000 -0.00000 -0.00000 -0.00006 D115 -0.00135 0.00000 0.00000 -0.00000 0.00000 -0.00135 D116 3.13938 0.00000 0.00000 0.00000 0.00000 3.13938 D117 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D118 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D119 -3.14066 -0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D120 -0.00021 0.00000 -0.00000 -0.00000 -0.00000 -0.00021 D121 3.13044 0.00000 0.00000 0.00000 0.00000 3.13044 D122 0.00140 -0.00000 -0.00000 0.00000 -0.00000 0.00140 D123 -0.01003 0.00000 -0.00000 0.00000 0.00000 -0.01003 D124 -3.13907 -0.00000 -0.00000 -0.00000 -0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000282 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.123550D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963056 7.943641 6.660935 2 9 0 -2.017624 10.800386 2.891138 3 9 0 2.343917 9.541024 -0.062682 4 8 0 1.107469 8.410672 4.434441 5 7 0 1.136154 11.165377 5.059628 6 7 0 2.178860 10.894586 5.869977 7 7 0 2.712416 12.542384 4.419265 8 7 0 -0.481840 7.355702 6.489847 9 7 0 3.710795 4.230030 12.044752 10 6 0 3.096936 11.744517 5.450721 11 6 0 1.473343 12.143694 4.199508 12 6 0 -0.086391 10.390977 5.135928 13 6 0 -0.045354 9.171869 4.179310 14 6 0 -1.329323 8.305118 4.363566 15 6 0 -1.300535 7.076320 3.444788 16 6 0 -1.461616 7.858346 5.796298 17 6 0 -2.194849 7.254258 8.033333 18 6 0 -0.875562 7.013302 7.768702 19 6 0 2.937360 4.702984 11.324605 20 6 0 0.107868 6.426482 8.697201 21 6 0 -0.142403 6.376778 10.074662 22 6 0 0.779879 5.809655 10.939793 23 6 0 1.975701 5.289843 10.430403 24 6 0 2.242079 5.342131 9.058071 25 6 0 1.310292 5.908329 8.200773 26 6 0 0.057527 9.665803 2.741240 27 6 0 1.171728 9.358327 1.961512 28 6 0 1.260262 9.850198 0.668260 29 6 0 0.278750 10.647976 0.102635 30 6 0 -0.837669 10.960980 0.871640 31 6 0 -0.925918 10.468058 2.162617 32 1 0 4.074888 11.795165 5.907717 33 1 0 0.791948 12.527178 3.452288 34 1 0 0.984175 7.984365 5.301527 35 1 0 -2.195667 8.924077 4.116269 36 1 0 -2.751505 7.048851 8.935532 37 1 0 -1.056095 6.799206 10.478824 38 1 0 0.585229 5.774247 12.005617 39 1 0 3.171149 4.938456 8.671768 40 1 0 1.505874 5.946612 7.135447 41 1 0 1.964085 8.743462 2.368306 42 1 0 0.391085 11.011747 -0.911545 43 1 0 -1.638646 11.581011 0.486656 44 1 0 -0.933312 11.037684 4.900450 45 1 0 -0.173299 10.049983 6.169144 46 1 0 -0.411216 6.478183 3.653673 47 1 0 -2.187152 6.460177 3.608848 48 1 0 -1.280098 7.382858 2.396577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823506 0.000000 3 F 8.713359 5.416095 0.000000 4 O 4.663107 4.225958 4.799023 0.000000 5 N 5.454108 3.844721 5.507747 2.824904 0.000000 6 N 5.981053 5.147119 6.087350 3.062429 1.348047 7 N 7.640975 5.267163 5.406645 4.432508 2.188793 8 N 2.555657 5.212983 7.462987 2.804203 4.379162 9 N 9.344340 12.640135 13.291538 9.064872 10.174467 10 C 7.254984 5.796686 5.984984 4.013145 2.081592 11 C 6.586403 3.962721 5.069325 3.758259 1.345587 12 C 4.073119 2.989374 5.801239 2.416401 1.449184 13 C 4.022437 2.863792 4.882559 1.404818 2.478910 14 C 2.842121 2.977947 5.883182 2.440106 3.839813 15 C 3.722879 3.832677 5.626645 2.925473 5.026485 16 C 1.734703 4.171894 7.186176 2.959715 4.269373 17 C 1.717227 6.248888 9.559035 5.019424 5.935938 18 C 2.539747 6.279885 8.836572 4.123391 5.350310 19 C 8.189419 11.526211 12.386650 8.035534 9.179150 20 C 3.984813 7.573581 9.562209 4.807008 6.061884 21 C 4.697306 8.642209 10.906878 6.124621 7.050954 22 C 6.072240 9.874932 11.722790 7.013716 7.961598 23 C 6.755950 10.156439 11.327531 6.815053 8.004496 24 C 6.293454 9.271931 10.041375 5.664030 7.149883 25 C 4.977460 7.949810 9.085678 4.526380 6.126473 26 C 5.239635 2.369810 3.620100 2.354711 2.964301 27 C 6.417347 3.621561 2.346225 2.649067 3.586783 28 C 7.575191 4.072907 1.343195 4.034811 4.585762 29 C 7.799617 3.615565 2.348954 4.945387 5.057135 30 C 6.865678 2.344451 3.607177 4.793869 4.634328 31 C 5.545942 1.353885 4.062410 3.678136 3.623681 32 H 8.058178 6.870810 6.612343 4.736129 3.122827 33 H 6.738270 3.345204 4.866286 4.243796 2.134601 34 H 4.174959 4.769774 5.748637 0.974052 3.193814 35 H 2.832925 2.247928 6.200974 3.357905 4.124849 36 H 2.453405 7.151734 10.636828 6.083260 6.861656 37 H 4.418429 8.631742 11.410565 6.619093 7.296376 38 H 6.772166 10.728963 12.764225 8.034064 8.809913 39 H 7.120609 9.731458 9.907501 5.854058 7.480863 40 H 4.917787 7.347675 8.089201 3.677737 5.628608 41 H 6.583547 4.512016 2.586519 2.261295 3.714075 42 H 8.832100 4.506323 2.587885 5.988186 6.019438 43 H 7.287403 2.556273 4.508229 5.759966 5.365104 44 H 4.097837 2.295512 6.132936 3.359039 2.079503 45 H 3.530053 3.835357 6.740258 2.708672 2.046900 46 H 4.207502 4.673697 5.548248 2.578860 5.132334 47 H 3.481081 4.402416 6.595630 3.916703 5.940373 48 H 4.618612 3.531010 4.882532 3.302994 5.218962 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470712 6.433681 0.000000 9 N 9.213630 11.324312 7.629219 0.000000 10 C 1.319479 1.359539 5.757527 10.016266 0.000000 11 C 2.201929 1.320056 5.656258 11.365743 2.088283 12 C 2.433889 3.602149 3.346994 10.005386 3.473434 13 C 3.282261 4.361564 2.971122 10.019761 4.255466 14 C 4.613238 5.856038 2.478041 10.050360 5.709916 15 C 5.706741 6.850638 3.165549 10.352496 6.719642 16 C 4.741017 6.423315 1.301393 8.886039 6.000179 17 C 6.087810 8.068892 2.308038 7.753327 7.405087 18 C 5.291410 7.393447 1.381205 6.860457 6.598347 19 C 8.286387 10.449426 6.488661 1.157800 9.171214 20 C 5.678569 7.904977 2.466499 5.386240 6.910547 21 C 6.593801 8.840147 3.731542 4.830830 7.790172 22 C 7.315511 9.569829 4.876907 3.508051 8.409594 23 C 7.228547 9.448591 5.082840 2.596128 8.229047 24 C 6.402945 8.578076 4.250880 3.509153 7.398264 25 C 5.572233 7.763791 2.869476 4.832729 6.694474 26 C 3.974790 4.258981 4.436163 11.377580 4.571689 27 C 4.318623 4.307260 5.220211 11.593878 4.644880 28 C 5.384462 4.840109 6.568737 12.923465 5.462028 29 C 6.077291 5.305167 7.225928 13.985103 6.143825 30 C 5.838427 5.262089 6.684975 13.814218 6.087941 31 C 4.854492 4.757390 5.348727 12.572537 5.350171 32 H 2.099379 2.151779 6.388386 9.748181 1.080648 33 H 3.230186 2.150226 6.131351 12.296047 3.149486 34 H 3.196841 4.953861 1.989100 8.185388 4.315642 35 H 5.108315 6.105181 3.321277 10.944461 6.143883 36 H 6.963893 8.968278 3.350659 7.705474 8.270276 37 H 6.962653 9.159914 4.068341 5.637023 8.184473 38 H 8.148841 10.386787 5.836382 3.486446 9.215176 39 H 6.656588 8.724331 4.893689 3.488568 7.530148 40 H 5.151385 7.234473 2.520583 5.648859 6.243836 41 H 4.115236 4.381580 4.989542 10.819227 4.448704 42 H 7.014194 6.012401 8.301161 14.995926 6.952482 43 H 6.635110 5.943180 7.431672 14.705204 6.862537 44 H 3.262832 3.973285 4.035716 10.906555 4.128597 45 H 2.517044 4.195413 2.730787 9.136783 3.752602 46 H 5.578989 6.864237 2.969664 9.615371 6.578054 47 H 6.621084 7.852120 3.465575 10.532037 7.696645 48 H 6.030019 6.830237 4.170469 11.310907 6.892771 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337452 1.550170 0.000000 14 C 4.755683 2.547986 1.560059 0.000000 15 C 5.826000 3.914212 2.550751 1.534577 0.000000 16 C 5.433960 2.956611 2.519086 1.506594 2.483367 17 C 7.215291 4.762306 4.811555 3.914158 4.678270 18 C 6.676633 4.354651 4.269941 3.670101 4.345206 19 C 10.405503 8.932864 8.939953 8.923901 9.256565 20 C 7.401369 5.332694 5.288853 4.937123 5.476653 21 C 8.389599 6.364591 6.525115 6.143605 6.766525 22 C 9.275364 7.444716 7.595369 7.343217 7.880842 23 C 9.276404 7.635788 7.630921 7.538008 7.919851 24 C 8.393918 6.804104 6.610716 6.600953 6.860501 25 C 7.410566 5.606972 5.353564 5.237969 5.549776 26 C 3.204843 2.506216 1.524008 2.531158 3.007447 27 C 3.585786 3.567372 2.536667 3.624136 3.676920 28 C 4.216069 4.697443 3.806866 4.769539 4.686276 29 C 4.522012 5.053060 4.347782 5.121564 5.140122 30 C 4.220698 4.367318 3.843092 4.414620 4.682512 31 C 3.565548 3.090521 2.553928 3.112109 3.645296 32 H 3.131690 4.459109 5.181261 6.615915 7.564965 33 H 1.081526 2.858230 3.533798 4.812069 5.838698 34 H 4.330559 2.639188 1.931183 2.516928 3.080897 35 H 4.882059 2.764153 2.165461 1.093078 2.160175 36 H 8.138593 5.719233 5.869592 4.950120 5.679291 37 H 8.625046 6.510583 6.806983 6.303872 7.043736 38 H 10.114047 8.304089 8.555265 8.274767 8.862240 39 H 8.648648 7.269369 6.960594 7.081615 7.203315 40 H 6.857450 5.126965 4.641911 4.613482 4.772121 41 H 3.893033 3.818179 2.738816 3.875531 3.820460 42 H 5.345601 6.097973 5.430693 6.173528 6.109566 43 H 4.877126 5.043947 4.688095 5.085036 5.399732 44 H 2.739812 1.091309 2.188556 2.812826 4.236297 45 H 3.312782 1.091497 2.178737 2.764246 4.187535 46 H 5.995624 4.196731 2.768772 2.164384 1.091919 47 H 6.786049 4.711301 3.502285 2.170087 1.092080 48 H 5.787707 4.240019 2.811279 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737537 6.609163 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715906 3.024819 2.502026 3.721408 1.400894 22 C 5.973021 4.402658 3.774264 2.455102 2.421011 23 C 6.315638 5.195995 4.264347 1.438328 2.790114 24 C 5.539663 4.938892 3.764966 2.455422 2.420930 25 C 4.155423 3.758401 2.487088 3.722704 1.400266 26 C 3.861098 6.236585 5.760364 10.324590 6.780059 27 C 4.887742 7.254512 6.588930 10.604582 7.422736 28 C 6.137822 8.539379 7.938892 11.952579 8.804188 29 C 6.574854 8.973961 8.562236 12.974734 9.576887 30 C 5.853879 8.177503 7.947016 12.754521 9.093685 31 C 4.505685 6.812048 6.585292 11.493607 7.752666 32 H 6.794397 8.027932 7.129968 8.996426 7.234724 33 H 5.689545 7.596751 7.198254 11.304608 8.074377 34 H 2.498514 4.254646 3.238601 7.131610 3.837383 35 H 2.120639 4.258132 4.328281 9.804371 5.703437 36 H 3.489110 1.079825 2.209507 6.601056 2.936011 37 H 4.817912 2.735738 2.724553 4.588809 2.160536 38 H 6.862120 5.069350 4.649797 2.672808 3.405716 39 H 6.185192 5.879156 4.636419 2.673509 3.405666 40 H 3.775453 4.026349 2.685158 4.598348 2.150295 41 H 4.926458 7.183801 6.342029 9.873602 6.990626 42 H 7.640131 10.040748 9.640470 14.000263 10.650486 43 H 6.487054 8.716793 8.629859 13.627480 9.850509 44 H 3.345122 5.071562 4.942253 9.817346 6.063213 45 H 2.569445 3.921472 3.503311 8.052662 4.427175 46 H 2.756633 4.792187 4.175576 8.556137 5.070433 47 H 2.695592 4.495185 4.396658 9.427685 5.582077 48 H 3.437607 5.711946 5.399996 10.231244 6.522190 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428474 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039697 9.088892 9.052715 7.960450 6.744964 27 C 8.742984 9.662098 9.429795 8.224149 7.130923 28 C 10.124846 11.048129 10.798524 9.574736 8.501740 29 C 10.856418 11.878741 11.758062 10.592757 9.439713 30 C 10.305043 11.424549 11.465024 10.395863 9.157467 31 C 8.941639 10.082127 10.177897 9.157436 7.889936 32 H 8.031681 8.485589 8.196371 7.411179 6.896082 33 H 9.086048 10.059225 10.122963 9.227816 8.162473 34 H 5.161039 6.046581 5.877835 4.761864 3.580769 35 H 6.797579 8.069324 8.395014 7.546214 6.170062 36 H 2.925186 4.245391 5.260725 5.278617 4.282389 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408798 3.875633 39 H 3.875114 3.408974 2.155312 1.084138 2.150646 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332251 9.136737 8.770691 7.509947 6.517906 42 H 11.935840 12.948635 12.801991 11.617400 10.484473 43 H 11.011478 12.183017 12.309362 11.289501 10.019140 44 H 7.008712 8.169515 8.490018 7.733580 6.498937 45 H 5.361572 6.453528 6.740583 6.028584 4.845808 46 H 6.427413 7.413041 7.282416 6.126835 4.895349 47 H 6.781939 7.935314 8.076672 7.110707 5.798485 48 H 7.826847 8.927767 8.917584 7.806780 6.524803 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540753 5.471659 6.257549 7.030340 7.084571 33 H 3.038491 3.522536 3.890546 3.874912 3.430506 34 H 3.200153 3.616441 5.002471 5.883955 5.639437 35 H 2.741851 4.021306 4.968894 5.020341 4.064572 36 H 7.287548 8.328408 9.606748 10.007808 9.164817 37 H 8.326328 9.168255 10.531915 11.147203 10.472156 38 H 10.062374 10.680527 12.066678 12.865774 12.364962 39 H 8.198391 8.280125 9.582945 10.695543 10.638769 40 H 5.936257 6.206533 7.557963 8.548046 8.358908 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166664 1.083613 44 H 2.743357 3.986074 4.912568 4.963869 4.030675 45 H 3.457080 4.471202 5.688122 6.112649 5.416166 46 H 3.348609 3.696532 4.803854 5.520245 5.293112 47 H 4.008412 4.732342 5.658972 5.992651 5.437889 48 H 2.668309 3.178554 3.940593 4.284060 3.914605 31 32 33 34 35 31 C 0.000000 32 H 6.387100 0.000000 33 H 2.975616 4.164453 0.000000 34 H 4.435081 4.943902 4.908542 0.000000 35 H 2.795155 7.125468 4.727478 3.521263 0.000000 36 H 7.803597 8.848436 8.522564 5.294949 5.201031 37 H 9.090474 8.495977 9.251873 5.689614 6.804103 38 H 11.009091 9.252760 10.899737 7.070262 8.938492 39 H 9.472672 7.447899 9.512743 5.041721 8.089529 40 H 7.147455 6.504824 7.574906 2.790675 5.628689 41 H 3.371744 5.127944 4.106754 3.184374 4.515699 42 H 3.388299 7.790153 4.636837 6.936791 6.027318 43 H 2.134360 7.878974 3.949429 6.557289 4.532512 44 H 2.796472 5.164343 2.700424 3.627723 2.583760 45 H 4.097985 4.600120 3.801251 2.521761 3.093854 46 H 4.290369 7.312739 6.170778 2.632703 3.062786 47 H 4.443580 8.541665 6.760773 3.904565 2.515622 48 H 3.114264 7.776402 5.645523 3.731954 2.484143 36 37 38 39 40 36 H 0.000000 37 H 2.306185 0.000000 38 H 4.709972 2.464869 0.000000 39 H 6.292947 4.959580 4.301173 0.000000 40 H 4.751896 4.297531 4.959421 2.479880 0.000000 41 H 8.260566 8.870295 10.178176 7.461147 5.545986 42 H 11.070020 12.230304 13.939949 11.681332 9.573527 43 H 9.652069 11.092721 13.090096 11.586791 9.265035 44 H 5.958062 7.006999 8.971797 8.262568 6.071561 45 H 4.827716 5.469938 7.274730 6.601225 4.537732 46 H 5.805225 6.863061 8.440580 6.354949 4.010056 47 H 5.388747 6.970710 8.869178 7.527296 5.132162 48 H 6.710778 8.106390 9.919715 8.072591 5.681666 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479969 5.961039 4.502697 0.000000 45 H 4.552118 7.167962 6.064813 1.778415 0.000000 46 H 3.525013 6.483681 6.129881 4.755637 4.375152 47 H 4.897459 6.913614 6.022615 4.918732 4.847414 48 H 3.518062 5.187037 4.626105 4.443804 4.750876 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775862 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361366 0.0722604 0.0650451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9196808983 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000038 0.000012 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. B after Tr= -0.000005 0.000018 -0.000020 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 571. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 3587 3342. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 571. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2200 1154. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 -0.000000045 -0.000003539 -0.000001638 2 9 -0.000001001 -0.000001468 -0.000000308 3 9 0.000001292 0.000003447 0.000001167 4 8 0.000000556 0.000000976 0.000000355 5 7 -0.000002214 0.000000764 0.000001246 6 7 -0.000002347 0.000001565 0.000001402 7 7 -0.000003285 0.000002431 0.000002161 8 7 0.000000630 -0.000000993 -0.000000679 9 7 0.000001168 0.000001264 0.000000122 10 6 -0.000003065 0.000002581 0.000002056 11 6 -0.000002701 0.000001477 0.000001459 12 6 -0.000001500 -0.000000255 0.000000336 13 6 -0.000000097 -0.000000026 0.000000089 14 6 0.000000707 -0.000001157 -0.000000717 15 6 0.000002094 -0.000000940 -0.000001055 16 6 0.000000399 -0.000001859 -0.000000880 17 6 0.000000106 -0.000002955 -0.000001277 18 6 0.000000531 -0.000001820 -0.000001150 19 6 0.000001359 0.000000540 0.000000239 20 6 0.000000600 -0.000001132 -0.000000605 21 6 -0.000000065 -0.000001855 -0.000000921 22 6 0.000000083 -0.000001089 -0.000000536 23 6 0.000000872 0.000000109 -0.000000326 24 6 0.000001427 0.000000744 -0.000000326 25 6 0.000001288 0.000000253 -0.000000370 26 6 -0.000000046 0.000000563 0.000000239 27 6 0.000000791 0.000001709 0.000000517 28 6 0.000000836 0.000002238 0.000000620 29 6 0.000000199 0.000001508 0.000000628 30 6 -0.000000266 0.000000203 0.000000268 31 6 -0.000000533 -0.000000103 -0.000000073 32 1 -0.000003202 0.000003304 0.000002472 33 1 -0.000002890 0.000001026 0.000001301 34 1 0.000000592 0.000000653 0.000000078 35 1 0.000000258 -0.000001849 -0.000000907 36 1 -0.000000062 -0.000003840 -0.000001657 37 1 -0.000000505 -0.000002728 -0.000001089 38 1 -0.000000171 -0.000001678 -0.000000621 39 1 0.000002007 0.000001691 0.000000163 40 1 0.000001657 0.000000605 -0.000000237 41 1 0.000001103 0.000002360 0.000000776 42 1 0.000000369 0.000001877 0.000000759 43 1 -0.000000727 -0.000000391 0.000000088 44 1 -0.000002087 -0.000000953 0.000000192 45 1 -0.000001736 -0.000000724 0.000000241 46 1 0.000002640 -0.000000142 -0.000000957 47 1 0.000002682 -0.000001786 -0.000001590 48 1 0.000002298 -0.000000604 -0.000001053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003840 RMS 0.000001447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000329 RMS 0.000000063 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= -5.87D-11 DEPred=-1.12D-11 R= 5.22D+00 Trust test= 5.22D+00 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04586 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-9.04861852D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21330465D-03 Quartic linear search produced a step of -0.17133. Iteration 1 RMS(Cart)= 0.00001781 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 0.00000 0.00000 3.27812 R2 3.24509 0.00000 -0.00000 0.00000 0.00000 3.24509 R3 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 -0.00000 -0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 0.00000 -0.00000 0.00000 0.00000 2.65472 R6 1.84069 -0.00000 0.00000 0.00000 0.00000 1.84069 R7 2.54744 -0.00000 -0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 0.00000 0.00000 0.00000 0.00000 2.54279 R9 2.73856 -0.00000 -0.00000 0.00000 0.00000 2.73856 R10 2.49345 -0.00000 0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 -0.00000 -0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 -0.00000 -0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 -0.00000 -0.00000 -0.00000 -0.00000 2.45928 R14 2.61010 -0.00000 0.00000 -0.00000 0.00000 2.61010 R15 2.18792 -0.00000 0.00000 -0.00000 -0.00000 2.18792 R16 2.04213 -0.00000 -0.00000 -0.00000 -0.00000 2.04213 R17 2.04379 0.00000 0.00000 0.00000 0.00000 2.04379 R18 2.92940 -0.00000 0.00000 0.00000 0.00000 2.92940 R19 2.06227 0.00000 -0.00000 0.00000 0.00000 2.06227 R20 2.06263 0.00000 -0.00000 -0.00000 -0.00000 2.06263 R21 2.94808 0.00000 -0.00000 -0.00000 -0.00000 2.94808 R22 2.87996 0.00000 0.00000 0.00000 0.00000 2.87996 R23 2.89993 0.00000 0.00000 0.00000 0.00000 2.89993 R24 2.84705 0.00000 0.00000 0.00000 0.00000 2.84705 R25 2.06562 -0.00000 0.00000 0.00000 0.00000 2.06562 R26 2.06343 -0.00000 0.00000 -0.00000 0.00000 2.06343 R27 2.06373 -0.00000 -0.00000 0.00000 0.00000 2.06373 R28 2.06416 0.00000 -0.00000 0.00000 0.00000 2.06416 R29 2.58320 0.00000 -0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 0.00000 -0.00000 0.00000 0.00000 2.04057 R31 2.78605 -0.00000 -0.00000 -0.00000 -0.00000 2.78605 R32 2.71805 0.00000 -0.00000 0.00000 0.00000 2.71805 R33 2.64731 -0.00000 0.00000 -0.00000 0.00000 2.64731 R34 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R35 2.61895 0.00000 -0.00000 0.00000 0.00000 2.61895 R36 2.04983 0.00000 -0.00000 0.00000 -0.00000 2.04983 R37 2.64540 0.00000 0.00000 0.00000 0.00000 2.64540 R38 2.04852 0.00000 -0.00000 0.00000 0.00000 2.04852 R39 2.64358 0.00000 -0.00000 0.00000 0.00000 2.64358 R40 2.62105 0.00000 0.00000 0.00000 0.00000 2.62105 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63477 0.00000 -0.00000 0.00000 0.00000 2.63477 R44 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R45 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R46 2.04525 0.00000 0.00000 0.00000 0.00000 2.04525 R47 2.61831 -0.00000 -0.00000 -0.00000 -0.00000 2.61831 R48 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61669 -0.00000 -0.00000 -0.00000 -0.00000 2.61669 R51 2.04773 -0.00000 -0.00000 -0.00000 -0.00000 2.04773 A1 1.56220 -0.00000 0.00000 -0.00000 -0.00000 1.56220 A2 1.87019 0.00000 -0.00000 -0.00000 -0.00000 1.87019 A3 1.91396 0.00000 -0.00000 0.00000 0.00000 1.91396 A4 2.11010 0.00000 0.00000 0.00000 0.00000 2.11010 A5 2.25696 -0.00000 0.00000 -0.00000 -0.00000 2.25696 A6 1.79034 -0.00000 0.00000 -0.00000 -0.00000 1.79034 A7 1.78701 -0.00000 0.00000 -0.00000 -0.00000 1.78701 A8 1.95474 -0.00000 0.00000 0.00000 0.00000 1.95474 A9 2.00678 0.00000 -0.00000 0.00000 0.00000 2.00678 A10 2.12408 -0.00000 -0.00000 0.00000 -0.00000 2.12408 A11 2.15231 -0.00000 0.00000 -0.00000 -0.00000 2.15231 A12 1.92665 -0.00000 -0.00000 -0.00000 -0.00000 1.92665 A13 2.14307 0.00000 -0.00000 -0.00000 -0.00000 2.14307 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94488 -0.00000 0.00000 0.00000 0.00000 1.94488 A16 1.90357 0.00000 0.00000 -0.00000 -0.00000 1.90357 A17 1.85871 0.00000 -0.00000 0.00000 0.00000 1.85871 A18 1.93203 0.00000 0.00000 -0.00000 -0.00000 1.93203 A19 1.91832 -0.00000 -0.00000 0.00000 -0.00000 1.91832 A20 1.90455 -0.00000 0.00000 0.00000 0.00000 1.90455 A21 1.91323 -0.00000 0.00000 0.00000 0.00000 1.91323 A22 1.93146 -0.00000 0.00000 0.00000 0.00000 1.93146 A23 1.86668 0.00000 -0.00000 -0.00000 -0.00000 1.86668 A24 1.92012 0.00000 -0.00000 0.00000 -0.00000 1.92012 A25 1.90626 -0.00000 0.00000 -0.00000 -0.00000 1.90626 A26 1.92525 -0.00000 0.00000 0.00000 0.00000 1.92525 A27 1.93770 -0.00000 0.00000 0.00000 0.00000 1.93770 A28 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A29 1.88702 0.00000 -0.00000 -0.00000 -0.00000 1.88702 A30 1.91087 0.00000 -0.00000 -0.00000 -0.00000 1.91087 A31 1.91011 0.00000 0.00000 -0.00000 -0.00000 1.91011 A32 1.88964 -0.00000 -0.00000 -0.00000 -0.00000 1.88964 A33 1.91705 0.00000 -0.00000 0.00000 -0.00000 1.91705 A34 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A35 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A36 1.90015 0.00000 0.00000 0.00000 0.00000 1.90015 A37 1.89871 -0.00000 0.00000 -0.00000 -0.00000 1.89871 A38 1.89408 0.00000 0.00000 -0.00000 -0.00000 1.89408 A39 1.98777 0.00000 -0.00000 0.00000 -0.00000 1.98777 A40 2.13580 0.00000 -0.00000 -0.00000 -0.00000 2.13580 A41 2.15943 -0.00000 0.00000 0.00000 0.00000 2.15943 A42 1.92602 -0.00000 0.00000 0.00000 0.00000 1.92602 A43 2.11004 0.00000 -0.00000 0.00000 -0.00000 2.11003 A44 2.24687 -0.00000 0.00000 -0.00000 0.00000 2.24687 A45 1.99397 0.00000 -0.00000 0.00000 -0.00000 1.99397 A46 2.08477 0.00000 -0.00000 0.00000 0.00000 2.08477 A47 2.20435 -0.00000 0.00000 -0.00000 -0.00000 2.20435 A48 2.11087 -0.00000 -0.00000 -0.00000 -0.00000 2.11087 A49 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A50 2.08159 0.00000 -0.00000 0.00000 -0.00000 2.08159 A51 2.10532 0.00000 0.00000 0.00000 0.00000 2.10532 A52 2.09789 -0.00000 0.00000 -0.00000 -0.00000 2.09789 A53 2.07982 0.00000 -0.00000 0.00000 -0.00000 2.07982 A54 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A55 2.10323 0.00000 -0.00000 0.00000 0.00000 2.10323 A56 2.09327 -0.00000 -0.00000 -0.00000 -0.00000 2.09327 A57 2.09026 -0.00000 -0.00000 -0.00000 -0.00000 2.09026 A58 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A59 2.10104 -0.00000 -0.00000 -0.00000 -0.00000 2.10104 A60 2.08711 -0.00000 0.00000 -0.00000 0.00000 2.08712 A61 2.09303 -0.00000 -0.00000 -0.00000 -0.00000 2.09303 A62 2.10304 0.00000 -0.00000 0.00000 0.00000 2.10304 A63 2.10460 0.00000 0.00000 0.00000 0.00000 2.10460 A64 2.08331 -0.00000 0.00000 0.00000 0.00000 2.08331 A65 2.09525 0.00000 -0.00000 -0.00000 -0.00000 2.09525 A66 2.10619 -0.00000 -0.00000 -0.00000 -0.00000 2.10619 A67 2.12969 0.00000 0.00000 0.00000 0.00000 2.12969 A68 2.04686 0.00000 -0.00000 0.00000 0.00000 2.04686 A69 2.08798 -0.00000 0.00000 -0.00000 -0.00000 2.08798 A70 2.09456 -0.00000 -0.00000 -0.00000 -0.00000 2.09456 A71 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A72 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 A73 2.07361 0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.14102 -0.00000 -0.00000 -0.00000 -0.00000 2.14102 A75 2.06273 0.00000 0.00000 0.00000 0.00000 2.06273 A76 2.09680 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.882785D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963066 7.943616 6.660925 2 9 0 -2.017619 10.800396 2.891148 3 9 0 2.343909 9.541024 -0.062688 4 8 0 1.107465 8.410658 4.434433 5 7 0 1.136165 11.165363 5.059628 6 7 0 2.178875 10.894564 5.869971 7 7 0 2.712427 12.542370 4.419266 8 7 0 -0.481842 7.355702 6.489845 9 7 0 3.710803 4.230068 12.044765 10 6 0 3.096951 11.744497 5.450714 11 6 0 1.473352 12.143683 4.199513 12 6 0 -0.086382 10.390967 5.135932 13 6 0 -0.045354 9.171863 4.179308 14 6 0 -1.329328 8.305118 4.363564 15 6 0 -1.300551 7.076324 3.444780 16 6 0 -1.461621 7.858339 5.796294 17 6 0 -2.194857 7.254235 8.033324 18 6 0 -0.875566 7.013294 7.768698 19 6 0 2.937366 4.703014 11.324614 20 6 0 0.107867 6.426483 8.697200 21 6 0 -0.142413 6.376767 10.074658 22 6 0 0.779871 5.809653 10.939794 23 6 0 1.975705 5.289863 10.430409 24 6 0 2.242092 5.342162 9.058079 25 6 0 1.310302 5.908352 8.200778 26 6 0 0.057526 9.665803 2.741240 27 6 0 1.171723 9.358324 1.961509 28 6 0 1.260257 9.850200 0.668259 29 6 0 0.278749 10.647988 0.102640 30 6 0 -0.837667 10.960994 0.871649 31 6 0 -0.925917 10.468066 2.162624 32 1 0 4.074905 11.795140 5.907705 33 1 0 0.791954 12.527173 3.452298 34 1 0 0.984173 7.984352 5.301519 35 1 0 -2.195669 8.924084 4.116273 36 1 0 -2.751514 7.048820 8.935521 37 1 0 -1.056115 6.799178 10.478817 38 1 0 0.585214 5.774236 12.005616 39 1 0 3.171171 4.938504 8.671780 40 1 0 1.505891 5.946644 7.135453 41 1 0 1.964077 8.743452 2.368298 42 1 0 0.391084 11.011763 -0.911539 43 1 0 -1.638641 11.581032 0.486670 44 1 0 -0.933302 11.037678 4.900461 45 1 0 -0.173286 10.049968 6.169147 46 1 0 -0.411239 6.478177 3.653664 47 1 0 -2.187174 6.460189 3.608836 48 1 0 -1.280109 7.382867 2.396570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823514 0.000000 3 F 8.713361 5.416095 0.000000 4 O 4.663112 4.225959 4.799022 0.000000 5 N 5.454127 3.844719 5.507744 2.824906 0.000000 6 N 5.981075 5.147117 6.087343 3.062431 1.348047 7 N 7.640994 5.267157 5.406643 4.432514 2.188793 8 N 2.555657 5.212979 7.462988 2.804202 4.379153 9 N 9.344341 12.640125 13.291541 9.064870 10.174439 10 C 7.255005 5.796682 5.984978 4.013149 2.081592 11 C 6.586419 3.962716 5.069325 3.758263 1.345588 12 C 4.073136 2.989375 5.801238 2.416402 1.449184 13 C 4.022444 2.863792 4.882559 1.404818 2.478910 14 C 2.842121 2.977947 5.883182 2.440106 3.839813 15 C 3.722868 3.832677 5.626647 2.925474 5.026486 16 C 1.734704 4.171895 7.186177 2.959717 4.269376 17 C 1.717227 6.248892 9.559037 5.019428 5.935949 18 C 2.539747 6.279883 8.836574 4.123392 5.350308 19 C 8.189420 11.526201 12.386653 8.035531 9.179124 20 C 3.984813 7.573575 9.562210 4.807008 6.061872 21 C 4.697304 8.642206 10.906883 6.124627 7.050953 22 C 6.072239 9.874926 11.722795 7.013720 7.961590 23 C 6.755950 10.156430 11.327533 6.815051 8.004474 24 C 6.293455 9.271920 10.041374 5.664022 7.149849 25 C 4.977461 7.949801 9.085676 4.526371 6.126443 26 C 5.239640 2.369810 3.620101 2.354710 2.964299 27 C 6.417351 3.621561 2.346225 2.649066 3.586781 28 C 7.575195 4.072908 1.343195 4.034810 4.585758 29 C 7.799621 3.615565 2.348954 4.945386 5.057131 30 C 6.865683 2.344451 3.607177 4.793869 4.634323 31 C 5.545948 1.353885 4.062410 3.678136 3.623678 32 H 8.058201 6.870806 6.612335 4.736133 3.122827 33 H 6.738283 3.345197 4.866290 4.243800 2.134601 34 H 4.174966 4.769775 5.748636 0.974052 3.193813 35 H 2.832926 2.247928 6.200975 3.357905 4.124848 36 H 2.453405 7.151739 10.636830 6.083265 6.861670 37 H 4.418427 8.631742 11.410574 6.619103 7.296387 38 H 6.772165 10.728959 12.764233 8.034070 8.809911 39 H 7.120611 9.731445 9.907496 5.854045 7.480819 40 H 4.917789 7.347664 8.089194 3.677719 5.628567 41 H 6.583550 4.512017 2.586519 2.261294 3.714074 42 H 8.832104 4.506323 2.587884 5.988185 6.019433 43 H 7.287409 2.556273 4.508229 5.759966 5.365099 44 H 4.097852 2.295514 6.132938 3.359040 2.079503 45 H 3.530076 3.835360 6.740256 2.708671 2.046900 46 H 4.207488 4.673699 5.548254 2.578864 5.132339 47 H 3.481065 4.402411 6.595630 3.916706 5.940374 48 H 4.618605 3.531010 4.882529 3.302991 5.218959 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470705 6.433675 0.000000 9 N 9.213599 11.324282 7.629220 0.000000 10 C 1.319479 1.359539 5.757523 10.016235 0.000000 11 C 2.201929 1.320056 5.656251 11.365715 2.088283 12 C 2.433889 3.602149 3.346984 10.005362 3.473434 13 C 3.282261 4.361566 2.971118 10.019754 4.255467 14 C 4.613240 5.856039 2.478042 10.050363 5.709918 15 C 5.706743 6.850640 3.165559 10.352516 6.719645 16 C 4.741023 6.423319 1.301393 8.886040 6.000185 17 C 6.087826 8.068905 2.308038 7.753327 7.405103 18 C 5.291411 7.393448 1.381205 6.860457 6.598349 19 C 8.286359 10.449399 6.488662 1.157800 9.171186 20 C 5.678560 7.904968 2.466499 5.386241 6.910539 21 C 6.593805 8.840149 3.731543 4.830830 7.790177 22 C 7.315507 9.569824 4.876907 3.508051 8.409591 23 C 7.228523 9.448569 5.082840 2.596128 8.229024 24 C 6.402906 8.578042 4.250880 3.509154 7.398226 25 C 5.572199 7.763761 2.869476 4.832730 6.694442 26 C 3.974787 4.258980 4.436161 11.377575 4.571687 27 C 4.318618 4.307260 5.220211 11.593877 4.644876 28 C 5.384456 4.840106 6.568737 12.923466 5.462022 29 C 6.077284 5.305160 7.225928 13.985101 6.143817 30 C 5.838421 5.262081 6.684973 13.814212 6.087933 31 C 4.854488 4.757385 5.348725 12.572530 5.350166 32 H 2.099379 2.151779 6.388383 9.748148 1.080648 33 H 3.230186 2.150226 6.131343 12.296021 3.149486 34 H 3.196840 4.953863 1.989100 8.185385 4.315643 35 H 5.108315 6.105178 3.321276 10.944460 6.143882 36 H 6.963913 8.968294 3.350659 7.705473 8.270296 37 H 6.962673 9.159930 4.068341 5.637023 8.184494 38 H 8.148844 10.386789 5.836383 3.486445 9.215181 39 H 6.656534 8.724282 4.893689 3.488569 7.530094 40 H 5.151337 7.234432 2.520583 5.648860 6.243790 41 H 4.115232 4.381583 4.989542 10.819229 4.448703 42 H 7.014186 6.012393 8.301160 14.995924 6.952473 43 H 6.635103 5.943170 7.431670 14.705196 6.862528 44 H 3.262832 3.973284 4.035703 10.906528 4.128596 45 H 2.517044 4.195413 2.730773 9.136754 3.752602 46 H 5.578994 6.864245 2.969674 9.615394 6.578062 47 H 6.621087 7.852121 3.465590 10.532069 7.696648 48 H 6.030017 6.830235 4.170476 11.310925 6.892769 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337454 1.550170 0.000000 14 C 4.755682 2.547986 1.560059 0.000000 15 C 5.826001 3.914212 2.550751 1.534577 0.000000 16 C 5.433963 2.956613 2.519087 1.506595 2.483367 17 C 7.215301 4.762313 4.811558 3.914158 4.678266 18 C 6.676631 4.354646 4.269940 3.670102 4.345211 19 C 10.405478 8.932841 8.939946 8.923903 9.256583 20 C 7.401359 5.332681 5.288849 4.937124 5.476664 21 C 8.389598 6.364586 6.525116 6.143606 6.766532 22 C 9.275357 7.444705 7.595368 7.343218 7.880853 23 C 9.276383 7.635767 7.630915 7.538010 7.919868 24 C 8.393886 6.804076 6.610705 6.600955 6.860522 25 C 7.410538 5.606946 5.353553 5.237971 5.549795 26 C 3.204842 2.506216 1.524008 2.531158 3.007447 27 C 3.585787 3.567372 2.536667 3.624137 3.676921 28 C 4.216068 4.697443 3.806866 4.769540 4.686277 29 C 4.522007 5.053059 4.347782 5.121565 5.140123 30 C 4.220692 4.367318 3.843092 4.414621 4.682512 31 C 3.565544 3.090522 2.553928 3.112109 3.645296 32 H 3.131690 4.459109 5.181262 6.615917 7.564968 33 H 1.081526 2.858230 3.533799 4.812068 5.838697 34 H 4.330560 2.639186 1.931183 2.516930 3.080902 35 H 4.882056 2.764153 2.165461 1.093078 2.160175 36 H 8.138605 5.719243 5.869597 4.950119 5.679286 37 H 8.625057 6.510587 6.806988 6.303873 7.043738 38 H 10.114045 8.304083 8.555266 8.274768 8.862249 39 H 8.648605 7.269334 6.960579 7.081617 7.203339 40 H 6.857412 5.126931 4.641895 4.613484 4.772144 41 H 3.893036 3.818179 2.738815 3.875531 3.820461 42 H 5.345596 6.097972 5.430693 6.173528 6.109567 43 H 4.877118 5.043947 4.688095 5.085037 5.399733 44 H 2.739810 1.091309 2.188556 2.812824 4.236296 45 H 3.312782 1.091497 2.178737 2.764247 4.187536 46 H 5.995631 4.196733 2.768775 2.164384 1.091919 47 H 6.786049 4.711301 3.502286 2.170087 1.092080 48 H 5.787704 4.240018 2.811277 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737538 6.609163 5.702665 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715906 3.024818 2.502025 3.721409 1.400894 22 C 5.973021 4.402657 3.774264 2.455102 2.421011 23 C 6.315639 5.195994 4.264347 1.438329 2.790114 24 C 5.539664 4.938893 3.764966 2.455423 2.420930 25 C 4.155424 3.758402 2.487088 3.722705 1.400266 26 C 3.861099 6.236588 5.760364 10.324585 6.780057 27 C 4.887743 7.254515 6.588930 10.604581 7.422736 28 C 6.137823 8.539381 7.938893 11.952579 8.804188 29 C 6.574855 8.973964 8.562236 12.974732 9.576886 30 C 5.853880 8.177506 7.947015 12.754516 9.093682 31 C 4.505687 6.812051 6.585291 11.493600 7.752663 32 H 6.794404 8.027950 7.129973 8.996396 7.234718 33 H 5.689545 7.596757 7.198250 11.304584 8.074366 34 H 2.498517 4.254651 3.238604 7.131607 3.837383 35 H 2.120639 4.258132 4.328280 9.804370 5.703436 36 H 3.489110 1.079825 2.209507 6.601056 2.936011 37 H 4.817912 2.735735 2.724553 4.588809 2.160536 38 H 6.862120 5.069349 4.649797 2.672808 3.405717 39 H 6.185193 5.879157 4.636420 2.673509 3.405666 40 H 3.775454 4.026351 2.685159 4.598349 2.150295 41 H 4.926458 7.183803 6.342030 9.873603 6.990627 42 H 7.640132 10.040750 9.640470 14.000261 10.650486 43 H 6.487056 8.716796 8.629858 13.627473 9.850506 44 H 3.345120 5.071567 4.942245 9.817321 6.063198 45 H 2.569448 3.921482 3.503306 8.052634 4.427159 46 H 2.756631 4.792179 4.175579 8.556158 5.070443 47 H 2.695594 4.495182 4.396669 9.427715 5.582096 48 H 3.437607 5.711944 5.400000 10.231260 6.522199 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428474 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039698 9.088891 9.052710 7.960443 6.744956 27 C 8.742987 9.662101 9.429794 8.224144 7.130918 28 C 10.124850 11.048132 10.798524 9.574732 8.501736 29 C 10.856420 11.878741 11.758059 10.592751 9.439708 30 C 10.305042 11.424547 11.465019 10.395856 9.157461 31 C 8.941638 10.082124 10.177891 9.157427 7.889929 32 H 8.031690 8.485589 8.196348 7.411139 6.896049 33 H 9.086044 10.059215 10.122942 9.227788 8.162447 34 H 5.161045 6.046585 5.877832 4.761856 3.580759 35 H 6.797576 8.069322 8.395012 7.546213 6.170061 36 H 2.925184 4.245389 5.260724 5.278618 4.282391 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332256 9.136742 8.770692 7.509943 6.517902 42 H 11.935842 12.948636 12.801989 11.617395 10.484468 43 H 11.011476 12.183013 12.309356 11.289493 10.019133 44 H 7.008703 8.169500 8.489995 7.733551 6.498910 45 H 5.361565 6.453514 6.740557 6.028550 4.845776 46 H 6.427420 7.413053 7.282435 6.126859 4.895370 47 H 6.781951 7.935332 8.076700 7.110740 5.798516 48 H 7.826853 8.927776 8.917598 7.806797 6.524818 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540750 5.471655 6.257542 7.030330 7.084562 33 H 3.038491 3.522540 3.890548 3.874910 3.430500 34 H 3.200153 3.616440 5.002471 5.883955 5.639437 35 H 2.741851 4.021306 4.968895 5.020342 4.064573 36 H 7.287552 8.328411 9.606751 10.007811 9.164820 37 H 8.326333 9.168262 10.531921 11.147208 10.472158 38 H 10.062375 10.680532 12.066683 12.865777 12.364961 39 H 8.198380 8.280117 9.582938 10.695535 10.638759 40 H 5.936245 6.206523 7.557955 8.548039 8.358900 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874755 3.381178 2.166664 1.083613 44 H 2.743358 3.986076 4.912569 4.963871 4.030676 45 H 3.457080 4.471201 5.688121 6.112648 5.416166 46 H 3.348613 3.696538 4.803861 5.520251 5.293117 47 H 4.008411 4.732342 5.658971 5.992649 5.437886 48 H 2.668307 3.178551 3.940591 4.284060 3.914604 31 32 33 34 35 31 C 0.000000 32 H 6.387095 0.000000 33 H 2.975611 4.164453 0.000000 34 H 4.435081 4.943904 4.908543 0.000000 35 H 2.795156 7.125468 4.727473 3.521264 0.000000 36 H 7.803600 8.848459 8.522573 5.294955 5.201031 37 H 9.090476 8.496003 9.251878 5.689624 6.804100 38 H 11.009089 9.252770 10.899732 7.070268 8.938489 39 H 9.472660 7.447839 9.512706 5.041707 8.089528 40 H 7.147445 6.504775 7.574873 2.790655 5.628690 41 H 3.371744 5.127943 4.106760 3.184373 4.515699 42 H 3.388299 7.790141 4.636835 6.936790 6.027320 43 H 2.134360 7.878964 3.949421 6.557289 4.532513 44 H 2.796474 5.164342 2.700422 3.627720 2.583757 45 H 4.097986 4.600120 3.801250 2.521757 3.093855 46 H 4.290373 7.312747 6.170784 2.632710 3.062786 47 H 4.443577 8.541671 6.760770 3.904573 2.515620 48 H 3.114263 7.776400 5.645520 3.731955 2.484145 36 37 38 39 40 36 H 0.000000 37 H 2.306180 0.000000 38 H 4.709969 2.464869 0.000000 39 H 6.292948 4.959580 4.301173 0.000000 40 H 4.751899 4.297531 4.959421 2.479880 0.000000 41 H 8.260569 8.870303 10.178183 7.461139 5.545975 42 H 11.070023 12.230309 13.939952 11.681325 9.573521 43 H 9.652073 11.092722 13.090093 11.586781 9.265027 44 H 5.958069 7.006998 8.971785 8.262534 6.071530 45 H 4.827729 5.469943 7.274721 6.601184 4.537692 46 H 5.805216 6.863062 8.440590 6.354978 4.010084 47 H 5.388742 6.970713 8.869193 7.527336 5.132201 48 H 6.710774 8.106391 9.919722 8.072612 5.681685 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479970 5.961041 4.502698 0.000000 45 H 4.552116 7.167962 6.064814 1.778415 0.000000 46 H 3.525019 6.483686 6.129885 4.755638 4.375153 47 H 4.897460 6.913612 6.022611 4.918729 4.847417 48 H 3.518059 5.187037 4.626106 4.443803 4.750876 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775862 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361365 0.0722606 0.0650451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9198633265 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1904. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1630 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1146. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3022 2456. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000152 -0.000003565 -0.000001586 2 9 -0.000001068 -0.000001417 -0.000000275 3 9 0.000001362 0.000003444 0.000001100 4 8 0.000000460 0.000000885 0.000000476 5 7 -0.000002439 0.000000885 0.000000992 6 7 -0.000002274 0.000001600 0.000001550 7 7 -0.000003311 0.000002401 0.000002072 8 7 0.000000794 -0.000001187 -0.000000775 9 7 0.000001257 0.000001169 0.000000145 10 6 -0.000002864 0.000002603 0.000002119 11 6 -0.000002811 0.000001444 0.000001530 12 6 -0.000001568 -0.000000378 0.000000258 13 6 -0.000000018 0.000000150 0.000000018 14 6 0.000000749 -0.000001318 -0.000000790 15 6 0.000002141 -0.000000927 -0.000001089 16 6 0.000000144 -0.000001537 -0.000000986 17 6 0.000000127 -0.000002838 -0.000001313 18 6 0.000000320 -0.000001869 -0.000000873 19 6 0.000000993 0.000000776 -0.000000012 20 6 0.000000587 -0.000001130 -0.000000650 21 6 0.000000069 -0.000001821 -0.000000838 22 6 0.000000297 -0.000001169 -0.000000602 23 6 0.000000865 0.000000087 -0.000000221 24 6 0.000001413 0.000000704 -0.000000136 25 6 0.000001316 0.000000156 -0.000000329 26 6 0.000000163 0.000000460 0.000000112 27 6 0.000000593 0.000001842 0.000000612 28 6 0.000000733 0.000002190 0.000000899 29 6 0.000000309 0.000001483 0.000000539 30 6 -0.000000363 0.000000271 0.000000134 31 6 -0.000000324 -0.000000380 0.000000175 32 1 -0.000003201 0.000003310 0.000002498 33 1 -0.000002800 0.000000989 0.000001389 34 1 0.000000591 0.000000718 0.000000039 35 1 0.000000238 -0.000001870 -0.000000923 36 1 -0.000000036 -0.000003832 -0.000001717 37 1 -0.000000481 -0.000002698 -0.000001075 38 1 -0.000000161 -0.000001637 -0.000000714 39 1 0.000001965 0.000001653 0.000000149 40 1 0.000001653 0.000000579 -0.000000280 41 1 0.000001037 0.000002442 0.000000713 42 1 0.000000349 0.000001890 0.000000724 43 1 -0.000000793 -0.000000368 0.000000048 44 1 -0.000002046 -0.000000974 0.000000199 45 1 -0.000001728 -0.000000682 0.000000216 46 1 0.000002632 -0.000000122 -0.000000974 47 1 0.000002693 -0.000001798 -0.000001572 48 1 0.000002283 -0.000000613 -0.000000975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003832 RMS 0.000001444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000061 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= -1.27D-11 DEPred=-1.88D-11 R= 6.76D-01 Trust test= 6.76D-01 RLast= 5.06D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04585 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-6.33313282D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21330461D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002034 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27812 -0.00000 0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 0.00000 0.00000 0.00000 0.00000 3.24509 R3 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R4 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 0.00000 0.00000 0.00000 0.00000 2.65472 R6 1.84069 -0.00000 0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 0.00000 0.00000 0.00000 0.00000 2.54744 R8 2.54279 -0.00000 0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 0.00000 0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R12 2.49454 -0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 0.00000 0.00000 0.00000 0.00000 2.45928 R14 2.61010 0.00000 0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 -0.00000 0.00000 0.00000 0.00000 2.04213 R17 2.04379 -0.00000 0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 -0.00000 0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 -0.00000 0.00000 0.00000 0.00000 2.06227 R20 2.06263 -0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.94808 -0.00000 0.00000 0.00000 0.00000 2.94809 R22 2.87996 -0.00000 0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 -0.00000 0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 -0.00000 0.00000 -0.00000 -0.00000 2.84705 R25 2.06562 -0.00000 0.00000 -0.00000 -0.00000 2.06562 R26 2.06343 -0.00000 0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R28 2.06416 -0.00000 0.00000 -0.00000 -0.00000 2.06416 R29 2.58320 -0.00000 0.00000 0.00000 0.00000 2.58320 R30 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 -0.00000 0.00000 0.00000 0.00000 2.78605 R32 2.71805 -0.00000 0.00000 -0.00000 -0.00000 2.71805 R33 2.64731 -0.00000 0.00000 -0.00000 -0.00000 2.64731 R34 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R35 2.61895 -0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04983 -0.00000 0.00000 0.00000 0.00000 2.04983 R37 2.64540 -0.00000 0.00000 -0.00000 -0.00000 2.64540 R38 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 R39 2.64358 -0.00000 0.00000 0.00000 0.00000 2.64358 R40 2.62105 -0.00000 0.00000 -0.00000 -0.00000 2.62105 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63477 -0.00000 0.00000 -0.00000 -0.00000 2.63477 R44 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R45 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R46 2.04525 -0.00000 0.00000 -0.00000 -0.00000 2.04525 R47 2.61831 0.00000 0.00000 0.00000 0.00000 2.61831 R48 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61669 0.00000 0.00000 0.00000 0.00000 2.61670 R51 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 A1 1.56220 0.00000 0.00000 0.00000 0.00000 1.56220 A2 1.87019 0.00000 0.00000 0.00000 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-3.14066 D120 -0.00021 0.00000 0.00000 -0.00000 -0.00000 -0.00021 D121 3.13044 -0.00000 0.00000 -0.00000 -0.00000 3.13044 D122 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D123 -0.01003 -0.00000 0.00000 -0.00000 -0.00000 -0.01003 D124 -3.13907 -0.00000 0.00000 0.00000 0.00000 -3.13907 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 0.000020 0.000004 NO Predicted change in Energy=-1.318244D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963056 7.943647 6.660937 2 9 0 -2.017627 10.800380 2.891133 3 9 0 2.343921 9.541026 -0.062679 4 8 0 1.107467 8.410673 4.434444 5 7 0 1.136151 11.165376 5.059632 6 7 0 2.178851 10.894584 5.869989 7 7 0 2.712422 12.542375 4.419275 8 7 0 -0.481842 7.355700 6.489844 9 7 0 3.710800 4.230029 12.044744 10 6 0 3.096933 11.744511 5.450736 11 6 0 1.473349 12.143688 4.199511 12 6 0 -0.086396 10.390978 5.135926 13 6 0 -0.045356 9.171870 4.179309 14 6 0 -1.329325 8.305117 4.363565 15 6 0 -1.300537 7.076319 3.444786 16 6 0 -1.461618 7.858346 5.796296 17 6 0 -2.194846 7.254268 8.033336 18 6 0 -0.875561 7.013305 7.768702 19 6 0 2.937363 4.702984 11.324600 20 6 0 0.107870 6.426485 8.697199 21 6 0 -0.142400 6.376779 10.074660 22 6 0 0.779882 5.809656 10.939790 23 6 0 1.975704 5.289845 10.430399 24 6 0 2.242081 5.342133 9.058067 25 6 0 1.310294 5.908333 8.200770 26 6 0 0.057526 9.665802 2.741239 27 6 0 1.171729 9.358328 1.961514 28 6 0 1.260264 9.850198 0.668261 29 6 0 0.278751 10.647974 0.102634 30 6 0 -0.837670 10.960975 0.871637 31 6 0 -0.925920 10.468054 2.162614 32 1 0 4.074882 11.795158 5.907738 33 1 0 0.791960 12.527172 3.452285 34 1 0 0.984172 7.984366 5.301529 35 1 0 -2.195670 8.924077 4.116268 36 1 0 -2.751500 7.048867 8.935538 37 1 0 -1.056092 6.799206 10.478823 38 1 0 0.585232 5.774246 12.005615 39 1 0 3.171151 4.938459 8.671763 40 1 0 1.505875 5.946617 7.135443 41 1 0 1.964087 8.743466 2.368309 42 1 0 0.391087 11.011744 -0.911546 43 1 0 -1.638648 11.581004 0.486651 44 1 0 -0.933314 11.037687 4.900442 45 1 0 -0.173311 10.049985 6.169142 46 1 0 -0.411216 6.478185 3.653668 47 1 0 -2.187152 6.460174 3.608850 48 1 0 -1.280105 7.382858 2.396575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823503 0.000000 3 F 8.713360 5.416095 0.000000 4 O 4.663104 4.225958 4.799024 0.000000 5 N 5.454101 3.844728 5.507748 2.824902 0.000000 6 N 5.981040 5.147125 6.087358 3.062429 1.348047 7 N 7.640969 5.267175 5.406644 4.432502 2.188793 8 N 2.555657 5.212982 7.462985 2.804200 4.379159 9 N 9.344340 12.640134 13.291529 9.064867 10.174460 10 C 7.254972 5.796695 5.984991 4.013141 2.081592 11 C 6.586399 3.962733 5.069321 3.758253 1.345587 12 C 4.073115 2.989374 5.801237 2.416401 1.449184 13 C 4.022435 2.863791 4.882559 1.404818 2.478910 14 C 2.842122 2.977944 5.883183 2.440106 3.839813 15 C 3.722882 3.832672 5.626648 2.925475 5.026485 16 C 1.734703 4.171892 7.186177 2.959714 4.269371 17 C 1.717227 6.248885 9.559034 5.019419 5.935926 18 C 2.539747 6.279883 8.836569 4.123386 5.350302 19 C 8.189419 11.526210 12.386644 8.035529 9.179144 20 C 3.984812 7.573579 9.562204 4.807003 6.061876 21 C 4.697305 8.642209 10.906874 6.124617 7.050947 22 C 6.072239 9.874932 11.722785 7.013711 7.961591 23 C 6.755950 10.156438 11.327525 6.815048 8.004489 24 C 6.293454 9.271928 10.041368 5.664025 7.149875 25 C 4.977460 7.949807 9.085672 4.526374 6.126465 26 C 5.239634 2.369810 3.620100 2.354711 2.964304 27 C 6.417348 3.621561 2.346225 2.649068 3.586785 28 C 7.575192 4.072907 1.343195 4.034812 4.585764 29 C 7.799618 3.615565 2.348954 4.945387 5.057140 30 C 6.865677 2.344451 3.607177 4.793870 4.634334 31 C 5.545941 1.353885 4.062410 3.678136 3.623687 32 H 8.058165 6.870819 6.612353 4.736126 3.122827 33 H 6.738271 3.345219 4.866275 4.243789 2.134601 34 H 4.174956 4.769774 5.748638 0.974051 3.193812 35 H 2.832925 2.247925 6.200976 3.357905 4.124850 36 H 2.453405 7.151731 10.636827 6.083255 6.861641 37 H 4.418429 8.631743 11.410563 6.619089 7.296369 38 H 6.772166 10.728964 12.764221 8.034059 8.809907 39 H 7.120609 9.731455 9.907493 5.854053 7.480856 40 H 4.917787 7.347670 8.089194 3.677730 5.628599 41 H 6.583548 4.512016 2.586519 2.261296 3.714074 42 H 8.832101 4.506323 2.587884 5.988187 6.019443 43 H 7.287402 2.556273 4.508229 5.759966 5.365111 44 H 4.097839 2.295512 6.132931 3.359039 2.079503 45 H 3.530043 3.835354 6.740259 2.708674 2.046900 46 H 4.207509 4.673691 5.548244 2.578860 5.132333 47 H 3.481084 4.402413 6.595635 3.916703 5.940373 48 H 4.618613 3.531003 4.882539 3.303000 5.218966 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470705 6.433675 0.000000 9 N 9.213618 11.324295 7.629219 0.000000 10 C 1.319479 1.359539 5.757520 10.016248 0.000000 11 C 2.201929 1.320056 5.656256 11.365732 2.088284 12 C 2.433889 3.602149 3.346997 10.005387 3.473434 13 C 3.282262 4.361563 2.971122 10.019759 4.255466 14 C 4.613237 5.856038 2.478041 10.050360 5.709915 15 C 5.706741 6.850637 3.165548 10.352495 6.719642 16 C 4.741012 6.423311 1.301393 8.886039 6.000173 17 C 6.087791 8.068878 2.308038 7.753327 7.405068 18 C 5.291395 7.393436 1.381205 6.860457 6.598332 19 C 8.286375 10.449409 6.488661 1.157800 9.171196 20 C 5.678555 7.904963 2.466499 5.386240 6.910530 21 C 6.593787 8.840134 3.731543 4.830831 7.790154 22 C 7.315497 9.569814 4.876907 3.508052 8.409575 23 C 7.228534 9.448575 5.082840 2.596128 8.229029 24 C 6.402932 8.578059 4.250879 3.509153 7.398247 25 C 5.572220 7.763774 2.869475 4.832729 6.694456 26 C 3.974796 4.258984 4.436161 11.377577 4.571695 27 C 4.318629 4.307259 5.220209 11.593872 4.644884 28 C 5.384470 4.840112 6.568735 12.923459 5.462036 29 C 6.077301 5.305176 7.225927 13.985098 6.143837 30 C 5.838436 5.262102 6.684973 13.814215 6.087953 31 C 4.854499 4.757401 5.348726 12.572534 5.350181 32 H 2.099379 2.151779 6.388377 9.748158 1.080648 33 H 3.230186 2.150226 6.131351 12.296039 3.149486 34 H 3.196838 4.953854 1.989097 8.185384 4.315636 35 H 5.108314 6.105183 3.321276 10.944460 6.143883 36 H 6.963870 8.968261 3.350659 7.705474 8.270253 37 H 6.962638 9.159903 4.068342 5.637024 8.184456 38 H 8.148827 10.386773 5.836383 3.486447 9.215158 39 H 6.656577 8.724313 4.893688 3.488567 7.530131 40 H 5.151373 7.234456 2.520581 5.648859 6.243819 41 H 4.115240 4.381573 4.989540 10.819220 4.448704 42 H 7.014204 6.012411 8.301159 14.995920 6.952495 43 H 6.635119 5.943195 7.431670 14.705202 6.862550 44 H 3.262832 3.973286 4.035723 10.906560 4.128597 45 H 2.517043 4.195414 2.730790 9.136789 3.752602 46 H 5.578988 6.864232 2.969666 9.615372 6.578051 47 H 6.621082 7.852119 3.465569 10.532032 7.696643 48 H 6.030025 6.830242 4.170469 11.310908 6.892778 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337451 1.550170 0.000000 14 C 4.755683 2.547986 1.560059 0.000000 15 C 5.826000 3.914212 2.550751 1.534577 0.000000 16 C 5.433959 2.956612 2.519085 1.506594 2.483367 17 C 7.215282 4.762299 4.811551 3.914158 4.678274 18 C 6.676625 4.354649 4.269939 3.670101 4.345207 19 C 10.405493 8.932865 8.939951 8.923900 9.256564 20 C 7.401360 5.332693 5.288851 4.937122 5.476654 21 C 8.389592 6.364591 6.525114 6.143605 6.766525 22 C 9.275356 7.444716 7.595368 7.343216 7.880842 23 C 9.276394 7.635788 7.630919 7.538008 7.919850 24 C 8.393906 6.804104 6.610713 6.600952 6.860500 25 C 7.410554 5.606971 5.353560 5.237968 5.549776 26 C 3.204845 2.506216 1.524008 2.531158 3.007446 27 C 3.585783 3.567371 2.536667 3.624138 3.676922 28 C 4.216068 4.697442 3.806866 4.769540 4.686277 29 C 4.522016 5.053059 4.347782 5.121564 5.140121 30 C 4.220707 4.367318 3.843091 4.414619 4.682509 31 C 3.565557 3.090521 2.553927 3.112107 3.645293 32 H 3.131690 4.459109 5.181261 6.615913 7.564965 33 H 1.081526 2.858230 3.533797 4.812071 5.838698 34 H 4.330554 2.639190 1.931184 2.516928 3.080899 35 H 4.882062 2.764152 2.165461 1.093078 2.160175 36 H 8.138581 5.719225 5.869588 4.950120 5.679296 37 H 8.625040 6.510583 6.806982 6.303873 7.043736 38 H 10.114039 8.304091 8.555264 8.274767 8.862240 39 H 8.648635 7.269369 6.960591 7.081613 7.203314 40 H 6.857437 5.126962 4.641907 4.613479 4.772120 41 H 3.893024 3.818178 2.738816 3.875533 3.820464 42 H 5.345606 6.097972 5.430693 6.173528 6.109566 43 H 4.877138 5.043947 4.688095 5.085035 5.399729 44 H 2.739812 1.091309 2.188556 2.812828 4.236298 45 H 3.312782 1.091497 2.178737 2.764243 4.187534 46 H 5.995620 4.196731 2.768771 2.164384 1.091919 47 H 6.786050 4.711301 3.502285 2.170086 1.092080 48 H 5.787711 4.240020 2.811282 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737537 6.609163 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715906 3.024818 2.502026 3.721409 1.400894 22 C 5.973021 4.402657 3.774264 2.455102 2.421011 23 C 6.315638 5.195994 4.264347 1.438329 2.790114 24 C 5.539663 4.938893 3.764966 2.455422 2.420930 25 C 4.155423 3.758401 2.487088 3.722705 1.400266 26 C 3.861097 6.236583 5.760362 10.324587 6.780056 27 C 4.887742 7.254510 6.588927 10.604577 7.422732 28 C 6.137822 8.539377 7.938889 11.952574 8.804184 29 C 6.574854 8.973960 8.562233 12.974730 9.576884 30 C 5.853878 8.177501 7.947014 12.754519 9.093682 31 C 4.505685 6.812045 6.585289 11.493605 7.752664 32 H 6.794391 8.027910 7.129950 8.996403 7.234703 33 H 5.689547 7.596746 7.198250 11.304601 8.074372 34 H 2.498512 4.254640 3.238596 7.131606 3.837378 35 H 2.120639 4.258131 4.328280 9.804371 5.703437 36 H 3.489110 1.079825 2.209507 6.601056 2.936011 37 H 4.817913 2.735736 2.724553 4.588809 2.160536 38 H 6.862121 5.069349 4.649797 2.672808 3.405717 39 H 6.185192 5.879157 4.636419 2.673509 3.405666 40 H 3.775452 4.026350 2.685158 4.598349 2.150295 41 H 4.926458 7.183799 6.342026 9.873596 6.990621 42 H 7.640130 10.040747 9.640467 14.000258 10.650483 43 H 6.487053 8.716792 8.629857 13.627478 9.850507 44 H 3.345127 5.071562 4.942256 9.817352 6.063218 45 H 2.569442 3.921461 3.503308 8.052668 4.427176 46 H 2.756636 4.792195 4.175580 8.556139 5.070437 47 H 2.695589 4.495188 4.396656 9.427680 5.582074 48 H 3.437607 5.711949 5.399997 10.231245 6.522192 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428475 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039695 9.088889 9.052711 7.960446 6.744959 27 C 8.742980 9.662095 9.429790 8.224143 7.130917 28 C 10.124843 11.048125 10.798519 9.574730 8.501735 29 C 10.856416 11.878738 11.758058 10.592751 9.439708 30 C 10.305041 11.424547 11.465021 10.395859 9.157463 31 C 8.941638 10.082126 10.177894 9.157432 7.889932 32 H 8.031658 8.485565 8.196347 7.411158 6.896061 33 H 9.086045 10.059220 10.122956 9.227807 8.162464 34 H 5.161035 6.046577 5.877830 4.761860 3.580764 35 H 6.797579 8.069324 8.395013 7.546213 6.170061 36 H 2.925183 4.245389 5.260724 5.278617 4.282390 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332247 9.136732 8.770685 7.509940 6.517900 42 H 11.935838 12.948632 12.801987 11.617394 10.484467 43 H 11.011477 12.183016 12.309360 11.289497 10.019136 44 H 7.008718 8.169521 8.490023 7.733583 6.498939 45 H 5.361573 6.453531 6.740587 6.028588 4.845810 46 H 6.427416 7.413044 7.282419 6.126837 4.895351 47 H 6.781936 7.935310 8.076668 7.110702 5.798481 48 H 7.826848 8.927768 8.917585 7.806781 6.524804 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540760 5.471665 6.257560 7.030353 7.084585 33 H 3.038490 3.522528 3.890539 3.874911 3.430512 34 H 3.200153 3.616442 5.002472 5.883955 5.639437 35 H 2.741852 4.021308 4.968896 5.020342 4.064572 36 H 7.287545 8.328406 9.606746 10.007806 9.164815 37 H 8.326327 9.168252 10.531912 11.147202 10.472156 38 H 10.062372 10.680523 12.066674 12.865772 12.364961 39 H 8.198387 8.280119 9.582938 10.695537 10.638764 40 H 5.936251 6.206526 7.557957 8.548040 8.358903 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166665 1.083613 44 H 2.743354 3.986070 4.912563 4.963864 4.030671 45 H 3.457080 4.471203 5.688123 6.112648 5.416164 46 H 3.348604 3.696529 4.803850 5.520239 5.293105 47 H 4.008414 4.732346 5.658975 5.992654 5.437890 48 H 2.668311 3.178561 3.940598 4.284061 3.914602 31 32 33 34 35 31 C 0.000000 32 H 6.387110 0.000000 33 H 2.975623 4.164453 0.000000 34 H 4.435081 4.943897 4.908537 0.000000 35 H 2.795155 7.125468 4.727484 3.521263 0.000000 36 H 7.803594 8.848409 8.522558 5.294943 5.201031 37 H 9.090474 8.495955 9.251872 5.689609 6.804103 38 H 11.009090 9.252736 10.899733 7.070258 8.938492 39 H 9.472667 7.447878 9.512732 5.041717 8.089527 40 H 7.147450 6.504805 7.574895 2.790670 5.628687 41 H 3.371744 5.127947 4.106741 3.184375 4.515701 42 H 3.388299 7.790168 4.636836 6.936791 6.027320 43 H 2.134360 7.878989 3.949440 6.557289 4.532511 44 H 2.796469 5.164343 2.700425 3.627725 2.583761 45 H 4.097983 4.600120 3.801252 2.521765 3.093848 46 H 4.290363 7.312736 6.170773 2.632705 3.062786 47 H 4.443580 8.541663 6.760776 3.904563 2.515623 48 H 3.114260 7.776409 5.645525 3.731959 2.484142 36 37 38 39 40 36 H 0.000000 37 H 2.306180 0.000000 38 H 4.709969 2.464869 0.000000 39 H 6.292948 4.959580 4.301173 0.000000 40 H 4.751897 4.297531 4.959421 2.479880 0.000000 41 H 8.260564 8.870291 10.178171 7.461140 5.545979 42 H 11.070019 12.230303 13.939947 11.681325 9.573521 43 H 9.652067 11.092721 13.090096 11.586787 9.265030 44 H 5.958060 7.007006 8.971804 8.262571 6.071562 45 H 4.827703 5.469938 7.274733 6.601230 4.537734 46 H 5.805235 6.863065 8.440584 6.354950 4.010058 47 H 5.388752 6.970707 8.869175 7.527291 5.132158 48 H 6.710782 8.106390 9.919716 8.072592 5.681667 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479965 5.961034 4.502693 0.000000 45 H 4.552120 7.167961 6.064811 1.778415 0.000000 46 H 3.525012 6.483674 6.129874 4.755638 4.375153 47 H 4.897463 6.913616 6.022615 4.918734 4.847410 48 H 3.518073 5.187038 4.626100 4.443804 4.750876 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361365 0.0722605 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9200658693 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000016 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1630 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 1278 224. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 -0.000000045 -0.000003245 -0.000001491 2 9 -0.000001017 -0.000001425 -0.000000353 3 9 0.000001304 0.000003432 0.000001158 4 8 0.000000556 0.000001134 0.000000017 5 7 -0.000002116 0.000000744 0.000001214 6 7 -0.000002382 0.000001495 0.000001322 7 7 -0.000003301 0.000002579 0.000002203 8 7 0.000000568 -0.000000879 -0.000000452 9 7 0.000001206 0.000001246 0.000000254 10 6 -0.000003066 0.000002482 0.000002034 11 6 -0.000002766 0.000001449 0.000001465 12 6 -0.000001629 -0.000000154 0.000000454 13 6 0.000000014 -0.000000205 0.000000141 14 6 0.000000626 -0.000001216 -0.000000728 15 6 0.000002082 -0.000000882 -0.000001160 16 6 0.000000630 -0.000001986 -0.000000913 17 6 0.000000072 -0.000003278 -0.000001495 18 6 0.000000511 -0.000001691 -0.000001035 19 6 0.000000951 0.000000784 -0.000000316 20 6 0.000000577 -0.000001105 -0.000000726 21 6 0.000000042 -0.000001822 -0.000000741 22 6 0.000000315 -0.000001218 -0.000000647 23 6 0.000001036 0.000000026 -0.000000188 24 6 0.000001423 0.000000732 0.000000055 25 6 0.000001344 0.000000110 -0.000000334 26 6 -0.000000001 0.000000550 0.000000307 27 6 0.000000773 0.000001694 0.000000537 28 6 0.000000828 0.000002253 0.000000595 29 6 0.000000201 0.000001503 0.000000666 30 6 -0.000000295 0.000000220 0.000000273 31 6 -0.000000505 -0.000000030 -0.000000139 32 1 -0.000003188 0.000003302 0.000002478 33 1 -0.000002906 0.000001004 0.000001310 34 1 0.000000501 0.000000614 0.000000188 35 1 0.000000228 -0.000001852 -0.000000945 36 1 -0.000000127 -0.000003850 -0.000001695 37 1 -0.000000512 -0.000002748 -0.000001068 38 1 -0.000000207 -0.000001654 -0.000000697 39 1 0.000001940 0.000001732 0.000000144 40 1 0.000001689 0.000000608 -0.000000245 41 1 0.000001109 0.000002328 0.000000772 42 1 0.000000362 0.000001875 0.000000758 43 1 -0.000000708 -0.000000398 0.000000087 44 1 -0.000002076 -0.000001022 0.000000226 45 1 -0.000001684 -0.000000670 0.000000236 46 1 0.000002679 -0.000000159 -0.000000862 47 1 0.000002676 -0.000001811 -0.000001647 48 1 0.000002284 -0.000000595 -0.000001019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003850 RMS 0.000001447 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 0.000000091 Search for a local minimum. Step number 227 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 227 DE= 3.00D-11 DEPred=-1.32D-11 R=-2.28D+00 Trust test=-2.28D+00 RLast= 6.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04585 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-1.82436957D-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= 2.21330458D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005120 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 0.00000 0.00000 3.27812 R2 3.24509 -0.00000 0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 -0.00000 0.00000 0.00000 0.00000 2.55847 R4 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 -0.00000 0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 0.00000 0.00000 0.00000 0.00000 1.84069 R7 2.54744 -0.00000 0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 0.00000 0.00000 0.00000 0.00000 2.54279 R9 2.73856 -0.00000 0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 -0.00000 0.00000 0.00000 0.00000 2.49345 R11 2.56916 0.00000 0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 0.00000 0.00000 -0.00000 -0.00000 2.45928 R14 2.61010 -0.00000 0.00000 0.00000 0.00000 2.61010 R15 2.18792 0.00000 0.00000 -0.00000 -0.00000 2.18792 R16 2.04213 0.00000 0.00000 -0.00000 -0.00000 2.04213 R17 2.04379 0.00000 0.00000 0.00000 0.00000 2.04379 R18 2.92940 0.00000 0.00000 0.00000 0.00000 2.92940 R19 2.06227 -0.00000 0.00000 -0.00000 -0.00000 2.06227 R20 2.06263 0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.94809 -0.00000 0.00000 -0.00000 -0.00000 2.94808 R22 2.87996 0.00000 0.00000 0.00000 0.00000 2.87996 R23 2.89993 0.00000 0.00000 0.00000 0.00000 2.89993 R24 2.84705 0.00000 0.00000 0.00000 0.00000 2.84705 R25 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 R26 2.06343 0.00000 0.00000 0.00000 0.00000 2.06343 R27 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58320 0.00000 0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R31 2.78605 0.00000 0.00000 -0.00000 -0.00000 2.78605 R32 2.71805 -0.00000 0.00000 -0.00000 -0.00000 2.71805 R33 2.64731 0.00000 0.00000 0.00000 0.00000 2.64731 R34 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R35 2.61895 -0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R37 2.64540 -0.00000 0.00000 -0.00000 -0.00000 2.64540 R38 2.04852 -0.00000 0.00000 0.00000 0.00000 2.04852 R39 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R40 2.62105 -0.00000 0.00000 0.00000 0.00000 2.62105 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63477 0.00000 0.00000 0.00000 0.00000 2.63477 R44 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R45 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R46 2.04525 0.00000 0.00000 0.00000 0.00000 2.04525 R47 2.61831 -0.00000 0.00000 -0.00000 -0.00000 2.61831 R48 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61670 -0.00000 0.00000 -0.00000 -0.00000 2.61669 R51 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 A1 1.56220 -0.00000 0.00000 -0.00000 -0.00000 1.56220 A2 1.87019 -0.00000 0.00000 -0.00000 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0.00000 2.09188 A59 2.10104 0.00000 0.00000 -0.00000 -0.00000 2.10104 A60 2.08711 0.00000 0.00000 0.00000 0.00000 2.08712 A61 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A62 2.10304 -0.00000 0.00000 -0.00000 -0.00000 2.10304 A63 2.10460 -0.00000 0.00000 0.00000 0.00000 2.10460 A64 2.08331 0.00000 0.00000 0.00000 0.00000 2.08331 A65 2.09525 0.00000 0.00000 -0.00000 -0.00000 2.09525 A66 2.10619 -0.00000 0.00000 -0.00000 -0.00000 2.10619 A67 2.12969 0.00000 0.00000 0.00000 0.00000 2.12970 A68 2.04686 -0.00000 0.00000 -0.00000 -0.00000 2.04686 A69 2.08798 -0.00000 0.00000 0.00000 0.00000 2.08798 A70 2.09456 -0.00000 0.00000 -0.00000 -0.00000 2.09456 A71 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A72 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 A73 2.07361 0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.14102 -0.00000 0.00000 -0.00000 -0.00000 2.14102 A75 2.06273 0.00000 0.00000 0.00000 0.00000 2.06273 A76 2.09680 -0.00000 0.00000 -0.00000 -0.00000 2.09680 A77 2.12366 -0.00000 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0.00000 0.00000 0.00000 3.14082 D30 0.94176 -0.00000 0.00000 0.00002 0.00002 0.94177 D31 3.06948 -0.00000 0.00000 0.00002 0.00002 3.06950 D32 -1.09818 0.00000 0.00000 0.00002 0.00002 -1.09816 D33 3.06347 -0.00000 0.00000 0.00001 0.00001 3.06348 D34 -1.09200 -0.00000 0.00000 0.00002 0.00002 -1.09198 D35 1.02353 0.00000 0.00000 0.00002 0.00002 1.02355 D36 -1.11453 0.00000 0.00000 0.00001 0.00001 -1.11452 D37 1.01319 0.00000 0.00000 0.00002 0.00002 1.01321 D38 3.12872 0.00000 0.00000 0.00002 0.00002 3.12873 D39 -1.00646 0.00000 0.00000 -0.00001 -0.00001 -1.00647 D40 1.11664 0.00000 0.00000 -0.00000 -0.00000 1.11664 D41 -3.10192 0.00000 0.00000 -0.00000 -0.00000 -3.10193 D42 -3.12331 0.00000 0.00000 -0.00001 -0.00001 -3.12332 D43 -1.00021 0.00000 0.00000 -0.00001 -0.00001 -1.00022 D44 1.06441 0.00000 0.00000 -0.00001 -0.00001 1.06440 D45 1.05575 -0.00000 0.00000 -0.00001 -0.00001 1.05574 D46 -3.10433 -0.00000 0.00000 -0.00001 -0.00001 -3.10434 D47 -1.03971 0.00000 0.00000 -0.00001 -0.00001 -1.03972 D48 -0.02296 0.00000 0.00000 0.00000 0.00000 -0.02296 D49 -3.13182 0.00000 0.00000 0.00000 0.00000 -3.13182 D50 2.04625 0.00000 0.00000 0.00000 0.00000 2.04625 D51 -1.06261 0.00000 0.00000 0.00000 0.00000 -1.06261 D52 -2.12453 0.00000 0.00000 0.00000 0.00000 -2.12453 D53 1.04980 0.00000 0.00000 -0.00000 -0.00000 1.04980 D54 1.01251 0.00000 0.00000 -0.00001 -0.00001 1.01250 D55 3.10676 0.00000 0.00000 -0.00001 -0.00001 3.10675 D56 -1.08237 0.00000 0.00000 -0.00001 -0.00001 -1.08237 D57 -1.12039 -0.00000 0.00000 -0.00001 -0.00001 -1.12040 D58 0.97386 -0.00000 0.00000 -0.00001 -0.00001 0.97384 D59 3.06792 -0.00000 0.00000 -0.00001 -0.00001 3.06791 D60 3.09419 0.00000 0.00000 -0.00001 -0.00001 3.09418 D61 -1.09475 -0.00000 0.00000 -0.00001 -0.00001 -1.09476 D62 0.99931 0.00000 0.00000 -0.00001 -0.00001 0.99930 D63 2.35133 0.00000 0.00000 0.00007 0.00007 2.35140 D64 -0.81223 0.00000 0.00000 0.00006 0.00006 -0.81218 D65 -1.79296 0.00000 0.00000 0.00007 0.00007 -1.79290 D66 1.32666 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0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D104 3.13583 0.00000 0.00000 0.00000 0.00000 3.13583 D105 -0.02050 -0.00000 0.00000 -0.00000 -0.00000 -0.02050 D106 3.10838 -0.00000 0.00000 -0.00000 -0.00000 3.10838 D107 -3.13041 -0.00000 0.00000 -0.00000 -0.00000 -3.13041 D108 -0.00154 -0.00000 0.00000 -0.00000 -0.00000 -0.00154 D109 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D110 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D111 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D112 -3.13437 -0.00000 0.00000 0.00000 0.00000 -3.13437 D113 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D114 -0.00006 -0.00000 0.00000 0.00000 0.00000 -0.00006 D115 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D116 3.13938 -0.00000 0.00000 -0.00000 -0.00000 3.13938 D117 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D118 3.14050 -0.00000 0.00000 0.00000 0.00000 3.14050 D119 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D120 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 D121 3.13044 0.00000 0.00000 0.00000 0.00000 3.13044 D122 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D123 -0.01003 0.00000 0.00000 0.00000 0.00000 -0.01003 D124 -3.13907 0.00000 0.00000 0.00000 0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000248 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-5.777207D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963085 7.943563 6.660910 2 9 0 -2.017606 10.800416 2.891161 3 9 0 2.343898 9.541008 -0.062693 4 8 0 1.107457 8.410636 4.434424 5 7 0 1.136186 11.165345 5.059627 6 7 0 2.178903 10.894536 5.869956 7 7 0 2.712443 12.542356 4.419262 8 7 0 -0.481846 7.355710 6.489848 9 7 0 3.710817 4.230127 12.044785 10 6 0 3.096976 11.744471 5.450699 11 6 0 1.473365 12.143674 4.199518 12 6 0 -0.086365 10.390956 5.135939 13 6 0 -0.045354 9.171855 4.179309 14 6 0 -1.329337 8.305126 4.363566 15 6 0 -1.300586 7.076342 3.444767 16 6 0 -1.461629 7.858332 5.796292 17 6 0 -2.194874 7.254183 8.033307 18 6 0 -0.875574 7.013278 7.768693 19 6 0 2.937378 4.703060 11.324628 20 6 0 0.107864 6.426483 8.697199 21 6 0 -0.142432 6.376742 10.074654 22 6 0 0.779857 5.809644 10.939794 23 6 0 1.975712 5.289894 10.430418 24 6 0 2.242115 5.342217 9.058092 25 6 0 1.310320 5.908392 8.200786 26 6 0 0.057526 9.665801 2.741243 27 6 0 1.171717 9.358312 1.961506 28 6 0 1.260252 9.850194 0.668258 29 6 0 0.278751 10.647995 0.102646 30 6 0 -0.837659 10.961010 0.871660 31 6 0 -0.925910 10.468077 2.162633 32 1 0 4.074936 11.795108 5.907680 33 1 0 0.791960 12.527173 3.452315 34 1 0 0.984167 7.984336 5.301514 35 1 0 -2.195671 8.924108 4.116288 36 1 0 -2.751535 7.048745 8.935496 37 1 0 -1.056150 6.799123 10.478806 38 1 0 0.585187 5.774208 12.005613 39 1 0 3.171210 4.938590 8.671800 40 1 0 1.505923 5.946702 7.135464 41 1 0 1.964065 8.743431 2.368290 42 1 0 0.391087 11.011773 -0.911531 43 1 0 -1.638627 11.581058 0.486686 44 1 0 -0.933283 11.037673 4.900478 45 1 0 -0.173262 10.049952 6.169153 46 1 0 -0.411269 6.478192 3.653622 47 1 0 -2.187206 6.460206 3.608838 48 1 0 -1.280170 7.382897 2.396560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823541 0.000000 3 F 8.713365 5.416095 0.000000 4 O 4.663122 4.225959 4.799020 0.000000 5 N 5.454173 3.844713 5.507740 2.824911 0.000000 6 N 5.981128 5.147112 6.087330 3.062435 1.348046 7 N 7.641040 5.267144 5.406648 4.432530 2.188793 8 N 2.555656 5.212975 7.462985 2.804197 4.379140 9 N 9.344340 12.640110 13.291537 9.064863 10.174399 10 C 7.255057 5.796673 5.984970 4.013160 2.081591 11 C 6.586461 3.962704 5.069334 3.758277 1.345588 12 C 4.073178 2.989377 5.801238 2.416402 1.449184 13 C 4.022461 2.863794 4.882559 1.404818 2.478910 14 C 2.842120 2.977947 5.883182 2.440107 3.839812 15 C 3.722842 3.832666 5.626643 2.925480 5.026487 16 C 1.734704 4.171901 7.186177 2.959717 4.269385 17 C 1.717227 6.248909 9.559040 5.019436 5.935985 18 C 2.539747 6.279886 8.836573 4.123393 5.350315 19 C 8.189419 11.526187 12.386648 8.035524 9.179088 20 C 3.984813 7.573572 9.562208 4.807005 6.061863 21 C 4.697303 8.642207 10.906889 6.124634 7.050962 22 C 6.072238 9.874922 11.722799 7.013723 7.961586 23 C 6.755950 10.156419 11.327529 6.815045 8.004444 24 C 6.293456 9.271904 10.041361 5.664005 7.149798 25 C 4.977463 7.949787 9.085663 4.526352 6.126398 26 C 5.239654 2.369810 3.620101 2.354710 2.964295 27 C 6.417359 3.621561 2.346225 2.649064 3.586778 28 C 7.575203 4.072908 1.343195 4.034809 4.585754 29 C 7.799633 3.615565 2.348954 4.945385 5.057124 30 C 6.865700 2.344451 3.607177 4.793868 4.634316 31 C 5.545967 1.353885 4.062410 3.678136 3.623672 32 H 8.058256 6.870797 6.612322 4.736144 3.122826 33 H 6.738317 3.345181 4.866310 4.243813 2.134601 34 H 4.174975 4.769774 5.748636 0.974052 3.193812 35 H 2.832930 2.247927 6.200979 3.357905 4.124840 36 H 2.453405 7.151760 10.636833 6.083274 6.861715 37 H 4.418424 8.631750 11.410586 6.619118 7.296419 38 H 6.772163 10.728958 12.764242 8.034079 8.809919 39 H 7.120612 9.731424 9.907475 5.854019 7.480748 40 H 4.917793 7.347646 8.089172 3.677684 5.628502 41 H 6.583554 4.512017 2.586519 2.261291 3.714074 42 H 8.832115 4.506323 2.587884 5.988183 6.019426 43 H 7.287428 2.556273 4.508229 5.759965 5.365091 44 H 4.097894 2.295518 6.132943 3.359040 2.079502 45 H 3.530129 3.835366 6.740254 2.708668 2.046901 46 H 4.207476 4.673680 5.548224 2.578860 5.132335 47 H 3.481016 4.402414 6.595634 3.916704 5.940374 48 H 4.618574 3.530989 4.882544 3.303014 5.218967 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470698 6.433669 0.000000 9 N 9.213557 11.324244 7.629221 0.000000 10 C 1.319479 1.359539 5.757519 10.016195 0.000000 11 C 2.201929 1.320056 5.656241 11.365678 2.088283 12 C 2.433889 3.602149 3.346967 10.005327 3.473434 13 C 3.282261 4.361570 2.971110 10.019741 4.255470 14 C 4.613243 5.856040 2.478045 10.050368 5.709921 15 C 5.706749 6.850646 3.165581 10.352556 6.719653 16 C 4.741037 6.423330 1.301393 8.886041 6.000199 17 C 6.087872 8.068944 2.308038 7.753325 7.405149 18 C 5.291427 7.393460 1.381205 6.860457 6.598367 19 C 8.286321 10.449365 6.488663 1.157800 9.171150 20 C 5.678556 7.904965 2.466499 5.386240 6.910539 21 C 6.593827 8.840168 3.731543 4.830828 7.790202 22 C 7.315512 9.569829 4.876908 3.508049 8.409601 23 C 7.228493 9.448544 5.082841 2.596127 8.228998 24 C 6.402847 8.577992 4.250882 3.509154 7.398171 25 C 5.572149 7.763720 2.869477 4.832731 6.694397 26 C 3.974780 4.258979 4.436156 11.377565 4.571682 27 C 4.318609 4.307265 5.220207 11.593870 4.644872 28 C 5.384443 4.840106 6.568734 12.923459 5.462012 29 C 6.077271 5.305151 7.225925 13.985092 6.143803 30 C 5.838409 5.262068 6.684970 13.814201 6.087919 31 C 4.854480 4.757375 5.348721 12.572518 5.350156 32 H 2.099379 2.151779 6.388382 9.748107 1.080648 33 H 3.230186 2.150226 6.131330 12.295985 3.149486 34 H 3.196840 4.953872 1.989095 8.185378 4.315650 35 H 5.108311 6.105169 3.321273 10.944456 6.143876 36 H 6.963969 8.968344 3.350659 7.705471 8.270353 37 H 6.962721 9.159973 4.068342 5.637021 8.184546 38 H 8.148864 10.386807 5.836384 3.486443 9.215207 39 H 6.656448 8.724208 4.893690 3.488571 7.530009 40 H 5.151260 7.234369 2.520585 5.648860 6.243718 41 H 4.115224 4.381596 4.989538 10.819224 4.448704 42 H 7.014171 6.012382 8.301158 14.995915 6.952457 43 H 6.635092 5.943152 7.431666 14.705183 6.862511 44 H 3.262832 3.973280 4.035684 10.906488 4.128594 45 H 2.517047 4.195413 2.730753 9.136711 3.752603 46 H 5.578998 6.864245 2.969713 9.615456 6.578067 47 H 6.621091 7.852126 3.465602 10.532100 7.696654 48 H 6.030031 6.830249 4.170499 11.310975 6.892786 11 12 13 14 15 11 C 0.000000 12 C 2.526196 0.000000 13 C 3.337458 1.550170 0.000000 14 C 4.755682 2.547984 1.560059 0.000000 15 C 5.826003 3.914212 2.550752 1.534578 0.000000 16 C 5.433971 2.956620 2.519089 1.506595 2.483367 17 C 7.215334 4.762341 4.811570 3.914158 4.678256 18 C 6.676638 4.354647 4.269941 3.670104 4.345221 19 C 10.405444 8.932808 8.939933 8.923907 9.256620 20 C 7.401351 5.332667 5.288844 4.937126 5.476686 21 C 8.389608 6.364586 6.525119 6.143609 6.766547 22 C 9.275355 7.444695 7.595366 7.343221 7.880875 23 C 9.276355 7.635738 7.630904 7.538014 7.919902 24 C 8.393839 6.804033 6.610686 6.600960 6.860564 25 C 7.410498 5.606906 5.353534 5.237975 5.549834 26 C 3.204844 2.506217 1.524008 2.531158 3.007442 27 C 3.585795 3.567372 2.536666 3.624137 3.676919 28 C 4.216073 4.697443 3.806866 4.769540 4.686272 29 C 4.522004 5.053060 4.347782 5.121565 5.140115 30 C 4.220683 4.367319 3.843093 4.414621 4.682502 31 C 3.565536 3.090523 2.553929 3.112109 3.645287 32 H 3.131690 4.459109 5.181265 6.615922 7.564980 33 H 1.081526 2.858228 3.533804 4.812064 5.838695 34 H 4.330566 2.639180 1.931181 2.516933 3.080918 35 H 4.882045 2.764145 2.165459 1.093078 2.160176 36 H 8.138647 5.719278 5.869611 4.950120 5.679272 37 H 8.625088 6.510605 6.806999 6.303875 7.043742 38 H 10.114053 8.304081 8.555269 8.274771 8.862267 39 H 8.648539 7.269278 6.960553 7.081622 7.203389 40 H 6.857354 5.126877 4.641867 4.613489 4.772193 41 H 3.893050 3.818178 2.738814 3.875531 3.820463 42 H 5.345592 6.097973 5.430694 6.173529 6.109559 43 H 4.877106 5.043949 4.688096 5.085037 5.399721 44 H 2.739806 1.091309 2.188556 2.812819 4.236290 45 H 3.312780 1.091497 2.178737 2.764249 4.187540 46 H 5.995626 4.196730 2.768765 2.164383 1.091919 47 H 6.786051 4.711301 3.502286 2.170088 1.092080 48 H 5.787713 4.240022 2.811287 2.173025 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430408 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737538 6.609162 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715906 3.024816 2.502025 3.721408 1.400895 22 C 5.973022 4.402656 3.774263 2.455101 2.421011 23 C 6.315640 5.195994 4.264347 1.438328 2.790114 24 C 5.539665 4.938893 3.764967 2.455422 2.420930 25 C 4.155425 3.758403 2.487089 3.722705 1.400266 26 C 3.861101 6.236598 5.760365 10.324575 6.780053 27 C 4.887743 7.254520 6.588930 10.604574 7.422732 28 C 6.137824 8.539386 7.938893 11.952571 8.804186 29 C 6.574857 8.973972 8.562237 12.974722 9.576883 30 C 5.853883 8.177517 7.947018 12.754504 9.093679 31 C 4.505691 6.812063 6.585293 11.493588 7.752659 32 H 6.794421 8.028001 7.129994 8.996361 7.234722 33 H 5.689549 7.596781 7.198252 11.304551 8.074355 34 H 2.498519 4.254658 3.238605 7.131600 3.837380 35 H 2.120639 4.258132 4.328278 9.804367 5.703433 36 H 3.489111 1.079825 2.209507 6.601055 2.936011 37 H 4.817912 2.735733 2.724552 4.588808 2.160536 38 H 6.862120 5.069347 4.649797 2.672807 3.405717 39 H 6.185195 5.879158 4.636420 2.673509 3.405666 40 H 3.775456 4.026354 2.685161 4.598348 2.150296 41 H 4.926457 7.183805 6.342029 9.873597 6.990623 42 H 7.640134 10.040758 9.640471 14.000252 10.650483 43 H 6.487060 8.716809 8.629861 13.627461 9.850503 44 H 3.345123 5.071590 4.942241 9.817283 6.063180 45 H 2.569458 3.921519 3.503307 8.052594 4.427141 46 H 2.756642 4.792186 4.175608 8.556218 5.070487 47 H 2.695584 4.495151 4.396664 9.427743 5.582105 48 H 3.437607 5.711932 5.400012 10.231307 6.522225 21 22 23 24 25 21 C 0.000000 22 C 1.385887 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791004 2.428474 1.398923 0.000000 25 C 2.416862 2.791649 2.407601 1.387000 0.000000 26 C 8.039702 9.088891 9.052702 7.960427 6.744941 27 C 8.742992 9.662104 9.429788 8.224129 7.130903 28 C 10.124854 11.048134 10.798518 9.574718 8.501723 29 C 10.856424 11.878742 11.758052 10.592737 9.439695 30 C 10.305045 11.424545 11.465010 10.395841 9.157448 31 C 8.941641 10.082123 10.177881 9.157411 7.889915 32 H 8.031722 8.485605 8.196323 7.411081 6.896003 33 H 9.086048 10.059209 10.122915 9.227745 8.162410 34 H 5.161051 6.046588 5.877826 4.761839 3.580740 35 H 6.797572 8.069317 8.395009 7.546212 6.170061 36 H 2.925182 4.245387 5.260724 5.278618 4.282392 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408798 3.875633 39 H 3.875114 3.408974 2.155311 1.084138 2.150646 40 H 3.397182 3.875420 3.392465 2.145665 1.083807 41 H 8.332262 9.136746 8.770687 7.509928 6.517886 42 H 11.935846 12.948637 12.801982 11.617382 10.484456 43 H 11.011478 12.183011 12.309346 11.289478 10.019121 44 H 7.008696 8.169484 8.489962 7.733506 6.498870 45 H 5.361563 6.453500 6.740521 6.028498 4.845728 46 H 6.427458 7.413098 7.282492 6.126923 4.895431 47 H 6.781949 7.935338 8.076723 7.110777 5.798549 48 H 7.826872 8.927803 8.917640 7.806848 6.524864 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791772 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540745 5.471648 6.257529 7.030313 7.084546 33 H 3.038497 3.522556 3.890564 3.874916 3.430495 34 H 3.200152 3.616440 5.002470 5.883954 5.639436 35 H 2.741852 4.021309 4.968899 5.020346 4.064576 36 H 7.287563 8.328418 9.606757 10.007821 9.164834 37 H 8.326344 9.168274 10.531933 11.147218 10.472168 38 H 10.062379 10.680538 12.066690 12.865781 12.364963 39 H 8.198357 8.280094 9.582917 10.695514 10.638738 40 H 5.936222 6.206498 7.557933 8.548019 8.358881 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874755 3.381178 2.166664 1.083613 44 H 2.743362 3.986080 4.912575 4.963877 4.030682 45 H 3.457080 4.471199 5.688120 6.112649 5.416168 46 H 3.348590 3.696511 4.803829 5.520218 5.293087 47 H 4.008413 4.732345 5.658975 5.992654 5.437891 48 H 2.668312 3.178567 3.940600 4.284057 3.914592 31 32 33 34 35 31 C 0.000000 32 H 6.387084 0.000000 33 H 2.975605 4.164453 0.000000 34 H 4.435080 4.943912 4.908548 0.000000 35 H 2.795158 7.125463 4.727459 3.521264 0.000000 36 H 7.803616 8.848522 8.522605 5.294962 5.201032 37 H 9.090486 8.496064 9.251900 5.689638 6.804095 38 H 11.009091 9.252803 10.899734 7.070276 8.938484 39 H 9.472639 7.447746 9.512647 5.041682 8.089528 40 H 7.147426 6.504700 7.574822 2.790619 5.628692 41 H 3.371744 5.127941 4.106780 3.184372 4.515701 42 H 3.388299 7.790121 4.636840 6.936789 6.027324 43 H 2.134360 7.878946 3.949410 6.557288 4.532516 44 H 2.796479 5.164340 2.700416 3.627714 2.583745 45 H 4.097989 4.600122 3.801248 2.521747 3.093851 46 H 4.290348 7.312756 6.170773 2.632728 3.062786 47 H 4.443581 8.541678 6.760770 3.904578 2.515629 48 H 3.114251 7.776421 5.645521 3.731984 2.484138 36 37 38 39 40 36 H 0.000000 37 H 2.306176 0.000000 38 H 4.709966 2.464869 0.000000 39 H 6.292949 4.959580 4.301172 0.000000 40 H 4.751901 4.297531 4.959421 2.479879 0.000000 41 H 8.260572 8.870316 10.178191 7.461116 5.545947 42 H 11.070032 12.230319 13.939956 11.681305 9.573502 43 H 9.652089 11.092730 13.090094 11.586761 9.265011 44 H 5.958100 7.007007 8.971775 8.262478 6.071480 45 H 4.827773 5.469963 7.274717 6.601119 4.537630 46 H 5.805219 6.863090 8.440632 6.355048 4.010153 47 H 5.388704 6.970696 8.869193 7.527385 5.132249 48 H 6.710757 8.106397 9.919745 8.072673 5.681741 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479972 5.961047 4.502704 0.000000 45 H 4.552112 7.167962 6.064818 1.778415 0.000000 46 H 3.524996 6.483653 6.129856 4.755630 4.375158 47 H 4.897461 6.913617 6.022616 4.918726 4.847418 48 H 3.518084 5.187033 4.626086 4.443797 4.750883 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775862 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361359 0.0722608 0.0650450 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9196579380 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000048 -0.000026 0.000025 Rot= 1.000000 0.000001 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 632. Iteration 1 A*A^-1 deviation from orthogonality is 3.53D-15 for 1630 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 191. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 1358 255. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000132 -0.000003635 -0.000001645 2 9 -0.000000964 -0.000001415 -0.000000271 3 9 0.000001523 0.000003391 0.000000998 4 8 0.000000570 0.000000705 0.000000742 5 7 -0.000002534 0.000001150 0.000000930 6 7 -0.000002205 0.000001747 0.000001640 7 7 -0.000003094 0.000002500 0.000002150 8 7 0.000000815 -0.000001304 -0.000000926 9 7 0.000001333 0.000001169 0.000000104 10 6 -0.000002763 0.000002460 0.000002055 11 6 -0.000002939 0.000001217 0.000001556 12 6 -0.000001595 -0.000000693 0.000000151 13 6 -0.000000250 0.000000522 -0.000000087 14 6 0.000000555 -0.000001422 -0.000000784 15 6 0.000002306 -0.000000890 -0.000001034 16 6 0.000000336 -0.000001213 -0.000000883 17 6 0.000000095 -0.000002683 -0.000001305 18 6 0.000000370 -0.000001923 -0.000000920 19 6 0.000001001 0.000000687 0.000000181 20 6 0.000000575 -0.000001190 -0.000000649 21 6 0.000000032 -0.000001697 -0.000000911 22 6 0.000000277 -0.000001190 -0.000000504 23 6 0.000000845 0.000000134 -0.000000259 24 6 0.000001483 0.000000707 -0.000000256 25 6 0.000001242 0.000000102 -0.000000378 26 6 0.000000105 0.000000478 0.000000093 27 6 0.000000623 0.000001873 0.000000584 28 6 0.000000523 0.000002235 0.000001137 29 6 0.000000332 0.000001479 0.000000480 30 6 -0.000000368 0.000000278 0.000000095 31 6 -0.000000381 -0.000000461 0.000000327 32 1 -0.000003196 0.000003326 0.000002495 33 1 -0.000002800 0.000001033 0.000001389 34 1 0.000000661 0.000000705 0.000000022 35 1 0.000000142 -0.000002035 -0.000000925 36 1 -0.000000028 -0.000003828 -0.000001708 37 1 -0.000000472 -0.000002712 -0.000001077 38 1 -0.000000178 -0.000001633 -0.000000707 39 1 0.000001974 0.000001652 0.000000133 40 1 0.000001641 0.000000595 -0.000000264 41 1 0.000001034 0.000002453 0.000000672 42 1 0.000000332 0.000001901 0.000000719 43 1 -0.000000798 -0.000000360 0.000000032 44 1 -0.000002080 -0.000000971 0.000000123 45 1 -0.000001749 -0.000000684 0.000000205 46 1 0.000002568 -0.000000183 -0.000000947 47 1 0.000002649 -0.000001778 -0.000001627 48 1 0.000002322 -0.000000600 -0.000000947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003828 RMS 0.000001447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000431 RMS 0.000000112 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= 5.14D-11 DEPred=-5.78D-11 R=-8.89D-01 Trust test=-8.89D-01 RLast= 1.75D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04585 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-1.98710262D-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: 0.49651 0.50349 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002358 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27812 -0.00000 -0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 0.00000 0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 -0.00000 -0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 0.00000 0.00000 0.00000 0.00000 2.65472 R6 1.84069 -0.00000 -0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 0.00000 0.00000 0.00000 0.00000 2.54744 R8 2.54279 -0.00000 -0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 0.00000 -0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 -0.00000 0.00000 0.00000 0.00000 2.56916 R12 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 0.00000 0.00000 0.00000 0.00000 2.45928 R14 2.61010 0.00000 -0.00000 0.00000 -0.00000 2.61010 R15 2.18792 0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 -0.00000 0.00000 0.00000 0.00000 2.04213 R17 2.04379 -0.00000 -0.00000 0.00000 -0.00000 2.04379 R18 2.92940 -0.00000 -0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 0.00000 0.00000 -0.00000 0.00000 2.06227 R20 2.06263 -0.00000 0.00000 -0.00000 0.00000 2.06263 R21 2.94808 -0.00000 0.00000 0.00000 0.00000 2.94808 R22 2.87996 -0.00000 -0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 -0.00000 -0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 -0.00000 -0.00000 -0.00000 -0.00000 2.84705 R25 2.06562 -0.00000 -0.00000 0.00000 -0.00000 2.06562 R26 2.06343 -0.00000 -0.00000 0.00000 -0.00000 2.06343 R27 2.06373 0.00000 -0.00000 0.00000 0.00000 2.06373 R28 2.06416 -0.00000 -0.00000 -0.00000 -0.00000 2.06416 R29 2.58320 0.00000 0.00000 0.00000 0.00000 2.58320 R30 2.04057 -0.00000 -0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 -0.00000 0.00000 0.00000 0.00000 2.78605 R32 2.71805 0.00000 0.00000 -0.00000 0.00000 2.71805 R33 2.64731 -0.00000 -0.00000 0.00000 -0.00000 2.64731 R34 2.64612 -0.00000 -0.00000 0.00000 0.00000 2.64612 R35 2.61895 0.00000 0.00000 -0.00000 0.00000 2.61895 R36 2.04983 -0.00000 -0.00000 -0.00000 -0.00000 2.04983 R37 2.64540 0.00000 0.00000 -0.00000 -0.00000 2.64540 R38 2.04852 -0.00000 -0.00000 -0.00000 -0.00000 2.04852 R39 2.64358 0.00000 0.00000 -0.00000 0.00000 2.64358 R40 2.62105 0.00000 -0.00000 0.00000 -0.00000 2.62105 R41 2.04872 0.00000 0.00000 -0.00000 0.00000 2.04872 R42 2.04810 0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63477 -0.00000 -0.00000 -0.00000 -0.00000 2.63477 R44 2.63587 -0.00000 -0.00000 -0.00000 -0.00000 2.63587 R45 2.62003 -0.00000 -0.00000 -0.00000 -0.00000 2.62003 R46 2.04525 -0.00000 -0.00000 -0.00000 -0.00000 2.04525 R47 2.61831 0.00000 0.00000 -0.00000 0.00000 2.61831 R48 2.62919 0.00000 0.00000 -0.00000 0.00000 2.62919 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61669 0.00000 0.00000 0.00000 0.00000 2.61669 R51 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 A1 1.56220 -0.00000 0.00000 -0.00000 0.00000 1.56220 A2 1.87019 0.00000 0.00000 -0.00000 0.00000 1.87019 A3 1.91396 -0.00000 -0.00000 -0.00000 -0.00000 1.91396 A4 2.11010 -0.00000 -0.00000 -0.00000 -0.00000 2.11010 A5 2.25695 0.00000 0.00000 0.00000 0.00000 2.25696 A6 1.79034 0.00000 0.00000 0.00000 0.00000 1.79034 A7 1.78701 0.00000 0.00000 -0.00000 0.00000 1.78701 A8 1.95474 -0.00000 -0.00000 -0.00000 -0.00000 1.95474 A9 2.00678 -0.00000 -0.00000 -0.00000 -0.00000 2.00678 A10 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A11 2.15231 0.00000 -0.00000 -0.00000 -0.00000 2.15231 A12 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.14307 0.00000 0.00000 0.00000 0.00000 2.14307 A14 2.21343 -0.00000 -0.00000 -0.00000 -0.00000 2.21343 A15 1.94488 0.00000 -0.00000 0.00000 -0.00000 1.94488 A16 1.90357 -0.00000 0.00000 0.00000 0.00000 1.90357 A17 1.85871 -0.00000 -0.00000 -0.00000 -0.00000 1.85871 A18 1.93203 -0.00000 0.00000 0.00000 0.00000 1.93203 A19 1.91832 -0.00000 0.00000 -0.00000 0.00000 1.91832 A20 1.90455 0.00000 -0.00000 0.00000 -0.00000 1.90455 A21 1.91323 0.00000 -0.00000 -0.00000 -0.00000 1.91323 A22 1.93146 -0.00000 -0.00000 -0.00000 -0.00000 1.93146 A23 1.86668 0.00000 0.00000 0.00000 0.00000 1.86668 A24 1.92012 -0.00000 0.00000 -0.00000 0.00000 1.92012 A25 1.90626 -0.00000 0.00000 0.00000 0.00000 1.90626 A26 1.92525 -0.00000 -0.00000 0.00000 0.00000 1.92525 A27 1.93770 0.00000 -0.00000 0.00000 -0.00000 1.93770 A28 1.92767 -0.00000 -0.00000 -0.00000 -0.00000 1.92767 A29 1.88702 -0.00000 0.00000 0.00000 0.00000 1.88702 A30 1.91087 0.00000 0.00000 0.00000 0.00000 1.91087 A31 1.91011 -0.00000 0.00000 0.00000 0.00000 1.91011 A32 1.88964 0.00000 0.00000 -0.00000 0.00000 1.88964 A33 1.91705 0.00000 0.00000 0.00000 0.00000 1.91705 A34 1.92474 -0.00000 -0.00000 0.00000 -0.00000 1.92474 A35 1.92857 -0.00000 -0.00000 -0.00000 -0.00000 1.92856 A36 1.90015 -0.00000 -0.00000 -0.00000 -0.00000 1.90015 A37 1.89871 -0.00000 -0.00000 0.00000 -0.00000 1.89871 A38 1.89408 0.00000 0.00000 -0.00000 0.00000 1.89408 A39 1.98777 0.00000 0.00000 0.00000 0.00000 1.98777 A40 2.13580 0.00000 0.00000 -0.00000 0.00000 2.13580 A41 2.15944 -0.00000 -0.00000 0.00000 -0.00000 2.15944 A42 1.92602 -0.00000 -0.00000 0.00000 -0.00000 1.92602 A43 2.11003 0.00000 0.00000 -0.00000 0.00000 2.11003 A44 2.24687 -0.00000 -0.00000 0.00000 -0.00000 2.24687 A45 1.99397 0.00000 0.00000 -0.00000 0.00000 1.99397 A46 2.08477 -0.00000 -0.00000 -0.00000 -0.00000 2.08477 A47 2.20435 0.00000 0.00000 0.00000 0.00000 2.20435 A48 2.11087 0.00000 0.00000 0.00000 0.00000 2.11087 A49 2.09072 -0.00000 -0.00000 0.00000 -0.00000 2.09072 A50 2.08159 0.00000 0.00000 -0.00000 0.00000 2.08159 A51 2.10532 -0.00000 -0.00000 0.00000 -0.00000 2.10532 A52 2.09789 -0.00000 0.00000 0.00000 0.00000 2.09789 A53 2.07982 0.00000 0.00000 -0.00000 -0.00000 2.07982 A54 2.08665 -0.00000 -0.00000 0.00000 -0.00000 2.08665 A55 2.10323 -0.00000 0.00000 -0.00000 -0.00000 2.10323 A56 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A57 2.09026 0.00000 0.00000 -0.00000 0.00000 2.09026 A58 2.09188 -0.00000 -0.00000 0.00000 -0.00000 2.09188 A59 2.10104 -0.00000 0.00000 -0.00000 0.00000 2.10104 A60 2.08712 -0.00000 -0.00000 0.00000 -0.00000 2.08712 A61 2.09303 0.00000 -0.00000 0.00000 0.00000 2.09303 A62 2.10304 0.00000 0.00000 -0.00000 0.00000 2.10304 A63 2.10460 0.00000 -0.00000 0.00000 0.00000 2.10460 A64 2.08331 -0.00000 -0.00000 0.00000 -0.00000 2.08331 A65 2.09525 0.00000 0.00000 -0.00000 0.00000 2.09525 A66 2.10619 0.00000 0.00000 0.00000 0.00000 2.10619 A67 2.12970 -0.00000 -0.00000 -0.00000 -0.00000 2.12969 A68 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 A69 2.08798 -0.00000 -0.00000 -0.00000 -0.00000 2.08798 A70 2.09456 0.00000 0.00000 0.00000 0.00000 2.09456 A71 2.10063 -0.00000 -0.00000 -0.00000 -0.00000 2.10063 A72 2.06855 -0.00000 -0.00000 -0.00000 -0.00000 2.06855 A73 2.07361 -0.00000 -0.00000 -0.00000 -0.00000 2.07361 A74 2.14102 0.00000 0.00000 0.00000 0.00000 2.14102 A75 2.06273 -0.00000 -0.00000 -0.00000 -0.00000 2.06273 A76 2.09680 0.00000 0.00000 0.00000 0.00000 2.09680 A77 2.12366 0.00000 0.00000 -0.00000 -0.00000 2.12366 A78 2.07872 -0.00000 -0.00000 -0.00000 -0.00000 2.07872 A79 2.12408 0.00000 0.00000 -0.00000 0.00000 2.12408 A80 2.08038 0.00000 0.00000 0.00000 0.00000 2.08038 A81 2.07886 -0.00000 -0.00000 -0.00000 -0.00000 2.07886 A82 2.05521 0.00000 0.00000 0.00000 0.00000 2.05521 A83 2.14905 0.00000 0.00000 0.00000 0.00000 2.14905 A84 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A85 3.14239 -0.00000 -0.00000 -0.00000 -0.00000 3.14239 D1 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D2 3.12117 0.00000 0.00001 -0.00000 0.00001 3.12117 D3 0.00726 -0.00000 -0.00000 -0.00000 -0.00000 0.00725 D4 -3.11191 -0.00000 0.00000 -0.00000 0.00000 -3.11191 D5 1.22207 -0.00000 0.00001 -0.00000 0.00001 1.22208 D6 -0.89885 0.00000 0.00001 -0.00000 0.00001 -0.89884 D7 -2.99644 -0.00000 0.00001 -0.00000 0.00001 -2.99643 D8 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00661 D9 3.08373 -0.00000 -0.00000 -0.00000 -0.00001 3.08373 D10 -0.00806 0.00000 -0.00000 0.00000 0.00000 -0.00806 D11 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D12 -3.07814 0.00000 0.00001 0.00000 0.00001 -3.07813 D13 0.07134 0.00000 0.00001 0.00000 0.00001 0.07135 D14 -1.57686 -0.00000 -0.00000 0.00000 -0.00000 -1.57687 D15 2.56816 -0.00000 -0.00000 -0.00000 -0.00000 2.56816 D16 0.51504 -0.00000 -0.00000 -0.00000 -0.00000 0.51504 D17 1.48623 -0.00000 -0.00001 -0.00000 -0.00001 1.48622 D18 -0.65192 -0.00000 -0.00001 -0.00000 -0.00001 -0.65193 D19 -2.70505 -0.00000 -0.00001 -0.00000 -0.00001 -2.70506 D20 -0.00326 0.00000 0.00000 0.00000 0.00000 -0.00326 D21 3.13163 -0.00000 -0.00000 0.00000 -0.00000 3.13163 D22 -0.00135 -0.00000 -0.00000 -0.00000 -0.00000 -0.00135 D23 -3.13612 0.00000 0.00000 0.00000 0.00000 -3.13612 D24 0.00556 -0.00000 0.00000 -0.00000 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0.00000 3.09418 D61 -1.09476 -0.00000 0.00001 -0.00000 0.00000 -1.09476 D62 0.99930 -0.00000 0.00001 -0.00000 0.00000 0.99931 D63 2.35140 -0.00000 -0.00003 0.00000 -0.00003 2.35137 D64 -0.81218 -0.00000 -0.00003 0.00000 -0.00003 -0.81220 D65 -1.79290 -0.00000 -0.00003 0.00000 -0.00003 -1.79293 D66 1.32672 -0.00000 -0.00003 0.00000 -0.00003 1.32669 D67 0.28838 -0.00000 -0.00003 0.00000 -0.00003 0.28835 D68 -2.87519 -0.00000 -0.00003 0.00000 -0.00003 -2.87522 D69 -0.01256 0.00000 0.00000 0.00000 0.00000 -0.01256 D70 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13985 D71 3.10435 -0.00000 -0.00000 0.00000 -0.00000 3.10435 D72 -0.02294 0.00000 -0.00000 -0.00000 -0.00000 -0.02294 D73 2.85947 -0.00000 -0.00000 0.00000 0.00000 2.85947 D74 -0.28353 -0.00000 -0.00000 0.00000 0.00000 -0.28353 D75 -0.29710 -0.00000 -0.00000 0.00000 0.00000 -0.29710 D76 2.84308 -0.00000 -0.00000 0.00001 0.00000 2.84309 D77 3.12846 -0.00000 -0.00000 0.00000 0.00000 3.12846 D78 -0.03199 -0.00000 -0.00000 0.00000 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-0.00006 D115 -0.00135 0.00000 0.00000 -0.00000 0.00000 -0.00135 D116 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D117 0.00006 0.00000 -0.00000 0.00000 -0.00000 0.00006 D118 3.14050 -0.00000 -0.00000 -0.00000 -0.00000 3.14050 D119 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D120 -0.00021 0.00000 -0.00000 -0.00000 -0.00000 -0.00021 D121 3.13044 -0.00000 -0.00000 -0.00000 -0.00000 3.13044 D122 0.00140 -0.00000 -0.00000 0.00000 -0.00000 0.00140 D123 -0.01003 -0.00000 -0.00000 -0.00000 -0.00000 -0.01003 D124 -3.13907 -0.00000 -0.00000 0.00000 0.00000 -3.13907 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 0.000024 0.000004 NO Predicted change in Energy=-4.287923D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963071 7.943604 6.660922 2 9 0 -2.017617 10.800399 2.891147 3 9 0 2.343907 9.541016 -0.062688 4 8 0 1.107461 8.410654 4.434433 5 7 0 1.136169 11.165358 5.059632 6 7 0 2.178876 10.894555 5.869977 7 7 0 2.712438 12.542359 4.419273 8 7 0 -0.481844 7.355706 6.489845 9 7 0 3.710812 4.230084 12.044764 10 6 0 3.096956 11.744484 5.450723 11 6 0 1.473362 12.143678 4.199517 12 6 0 -0.086382 10.390967 5.135932 13 6 0 -0.045357 9.171862 4.179308 14 6 0 -1.329332 8.305122 4.363565 15 6 0 -1.300563 7.076331 3.444776 16 6 0 -1.461624 7.858339 5.796294 17 6 0 -2.194860 7.254226 8.033321 18 6 0 -0.875567 7.013292 7.768697 19 6 0 2.937373 4.703027 11.324614 20 6 0 0.107867 6.426485 8.697198 21 6 0 -0.142418 6.376757 10.074656 22 6 0 0.779868 5.809647 10.939791 23 6 0 1.975709 5.289873 10.430408 24 6 0 2.242102 5.342183 9.058080 25 6 0 1.310310 5.908369 8.200778 26 6 0 0.057525 9.665801 2.741240 27 6 0 1.171721 9.358319 1.961509 28 6 0 1.260257 9.850195 0.668259 29 6 0 0.278750 10.647984 0.102639 30 6 0 -0.837665 10.960993 0.871648 31 6 0 -0.925916 10.468066 2.162623 32 1 0 4.074909 11.795123 5.907716 33 1 0 0.791967 12.527171 3.452301 34 1 0 0.984168 7.984352 5.301521 35 1 0 -2.195672 8.924093 4.116278 36 1 0 -2.751518 7.048807 8.935517 37 1 0 -1.056126 6.799156 10.478813 38 1 0 0.585207 5.774222 12.005612 39 1 0 3.171186 4.938536 8.671782 40 1 0 1.505903 5.946670 7.135454 41 1 0 1.964074 8.743447 2.368298 42 1 0 0.391086 11.011758 -0.911540 43 1 0 -1.638638 11.581033 0.486668 44 1 0 -0.933298 11.037682 4.900458 45 1 0 -0.173290 10.049968 6.169146 46 1 0 -0.411244 6.478189 3.653643 47 1 0 -2.187180 6.460190 3.608845 48 1 0 -1.280141 7.382878 2.396567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823523 0.000000 3 F 8.713362 5.416095 0.000000 4 O 4.663113 4.225958 4.799022 0.000000 5 N 5.454136 3.844722 5.507747 2.824905 0.000000 6 N 5.981081 5.147120 6.087349 3.062430 1.348047 7 N 7.641004 5.267164 5.406649 4.432512 2.188793 8 N 2.555656 5.212978 7.462984 2.804197 4.379147 9 N 9.344340 12.640121 13.291532 9.064863 10.174423 10 C 7.255012 5.796687 5.984986 4.013148 2.081592 11 C 6.586431 3.962722 5.069328 3.758262 1.345588 12 C 4.073147 2.989375 5.801238 2.416402 1.449184 13 C 4.022448 2.863792 4.882559 1.404818 2.478910 14 C 2.842121 2.977946 5.883182 2.440106 3.839812 15 C 3.722861 3.832669 5.626645 2.925477 5.026486 16 C 1.734704 4.171897 7.186176 2.959715 4.269376 17 C 1.717227 6.248897 9.559036 5.019426 5.935953 18 C 2.539747 6.279885 8.836571 4.123388 5.350305 19 C 8.189419 11.526197 12.386644 8.035525 9.179109 20 C 3.984813 7.573575 9.562205 4.807003 6.061865 21 C 4.697304 8.642209 10.906882 6.124626 7.050953 22 C 6.072238 9.874928 11.722792 7.013717 7.961586 23 C 6.755950 10.156427 11.327526 6.815045 8.004460 24 C 6.293455 9.271914 10.041362 5.664012 7.149827 25 C 4.977462 7.949795 9.085665 4.526360 6.126423 26 C 5.239645 2.369810 3.620101 2.354711 2.964302 27 C 6.417353 3.621561 2.346225 2.649067 3.586784 28 C 7.575197 4.072908 1.343195 4.034811 4.585762 29 C 7.799626 3.615565 2.348954 4.945386 5.057135 30 C 6.865689 2.344451 3.607177 4.793869 4.634328 31 C 5.545954 1.353885 4.062410 3.678136 3.623682 32 H 8.058206 6.870811 6.612344 4.736132 3.122827 33 H 6.738297 3.345205 4.866291 4.243799 2.134601 34 H 4.174964 4.769774 5.748637 0.974052 3.193809 35 H 2.832927 2.247927 6.200978 3.357905 4.124845 36 H 2.453405 7.151746 10.636830 6.083263 6.861675 37 H 4.418426 8.631749 11.410576 6.619105 7.296396 38 H 6.772164 10.728962 12.764232 8.034070 8.809912 39 H 7.120611 9.731436 9.907480 5.854032 7.480790 40 H 4.917790 7.347655 8.089179 3.677702 5.628538 41 H 6.583550 4.512016 2.586519 2.261294 3.714076 42 H 8.832108 4.506323 2.587884 5.988185 6.019438 43 H 7.287416 2.556273 4.508229 5.759966 5.365104 44 H 4.097869 2.295514 6.132936 3.359040 2.079503 45 H 3.530084 3.835358 6.740258 2.708672 2.046900 46 H 4.207493 4.673685 5.548232 2.578860 5.132333 47 H 3.481049 4.402415 6.595634 3.916703 5.940374 48 H 4.618593 3.530996 4.882542 3.303009 5.218968 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470696 6.433667 0.000000 9 N 9.213577 11.324256 7.629220 0.000000 10 C 1.319479 1.359539 5.757513 10.016207 0.000000 11 C 2.201929 1.320056 5.656245 11.365696 2.088283 12 C 2.433889 3.602149 3.346981 10.005355 3.473434 13 C 3.282261 4.361566 2.971116 10.019749 4.255467 14 C 4.613238 5.856039 2.478043 10.050364 5.709917 15 C 5.706744 6.850641 3.165565 10.352526 6.719646 16 C 4.741020 6.423318 1.301393 8.886040 6.000183 17 C 6.087825 8.068907 2.308038 7.753326 7.405103 18 C 5.291405 7.393443 1.381205 6.860457 6.598342 19 C 8.286338 10.449375 6.488662 1.157800 9.171159 20 C 5.678548 7.904956 2.466499 5.386240 6.910525 21 C 6.593802 8.840147 3.731544 4.830829 7.790172 22 C 7.315499 9.569816 4.876908 3.508050 8.409580 23 C 7.228504 9.448548 5.082841 2.596128 8.229001 24 C 6.402877 8.578011 4.250880 3.509153 7.398192 25 C 5.572171 7.763734 2.869476 4.832730 6.694411 26 C 3.974790 4.258984 4.436158 11.377569 4.571691 27 C 4.318623 4.307264 5.220208 11.593870 4.644881 28 C 5.384461 4.840112 6.568734 12.923457 5.462029 29 C 6.077290 5.305169 7.225925 13.985093 6.143826 30 C 5.838426 5.262090 6.684971 13.814206 6.087941 31 C 4.854492 4.757392 5.348723 12.572525 5.350172 32 H 2.099379 2.151779 6.388372 9.748114 1.080648 33 H 3.230186 2.150226 6.131339 12.296004 3.149486 34 H 3.196835 4.953858 1.989095 8.185379 4.315638 35 H 5.108312 6.105178 3.321275 10.944458 6.143880 36 H 6.963914 8.968299 3.350659 7.705473 8.270297 37 H 6.962679 9.159938 4.068343 5.637023 8.184500 38 H 8.148841 10.386786 5.836384 3.486445 9.215177 39 H 6.656497 8.724242 4.893688 3.488569 7.530050 40 H 5.151300 7.234395 2.520582 5.648859 6.243750 41 H 4.115235 4.381584 4.989538 10.819220 4.448706 42 H 7.014192 6.012402 8.301158 14.995916 6.952482 43 H 6.635109 5.943180 7.431668 14.705191 6.862536 44 H 3.262832 3.973283 4.035704 10.906523 4.128596 45 H 2.517045 4.195413 2.730770 9.136749 3.752602 46 H 5.578991 6.864235 2.969691 9.615417 6.578056 47 H 6.621084 7.852123 3.465585 10.532066 7.696647 48 H 6.030029 6.830247 4.170485 11.310943 6.892783 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337454 1.550170 0.000000 14 C 4.755683 2.547985 1.560059 0.000000 15 C 5.826002 3.914212 2.550751 1.534577 0.000000 16 C 5.433964 2.956615 2.519087 1.506595 2.483367 17 C 7.215306 4.762320 4.811560 3.914158 4.678265 18 C 6.676629 4.354647 4.269940 3.670102 4.345214 19 C 10.405460 8.932834 8.939941 8.923904 9.256593 20 C 7.401351 5.332679 5.288847 4.937124 5.476670 21 C 8.389599 6.364591 6.525117 6.143608 6.766536 22 C 9.275352 7.444707 7.595368 7.343219 7.880859 23 C 9.276367 7.635762 7.630911 7.538011 7.919877 24 C 8.393862 6.804065 6.610697 6.600956 6.860534 25 C 7.410516 5.606934 5.353545 5.237971 5.549807 26 C 3.204846 2.506217 1.524008 2.531158 3.007444 27 C 3.585790 3.567372 2.536667 3.624137 3.676920 28 C 4.216072 4.697443 3.806866 4.769540 4.686274 29 C 4.522014 5.053060 4.347782 5.121564 5.140118 30 C 4.220700 4.367318 3.843092 4.414620 4.682505 31 C 3.565550 3.090522 2.553928 3.112108 3.645290 32 H 3.131690 4.459109 5.181263 6.615916 7.564970 33 H 1.081526 2.858230 3.533800 4.812070 5.838698 34 H 4.330556 2.639184 1.931182 2.516930 3.080909 35 H 4.882056 2.764148 2.165460 1.093078 2.160176 36 H 8.138612 5.719251 5.869599 4.950120 5.679284 37 H 8.625067 6.510598 6.806993 6.303875 7.043739 38 H 10.114045 8.304088 8.555268 8.274769 8.862254 39 H 8.648573 7.269318 6.960569 7.081617 7.203354 40 H 6.857382 5.126913 4.641883 4.613483 4.772159 41 H 3.893036 3.818179 2.738815 3.875532 3.820463 42 H 5.345603 6.097972 5.430693 6.173528 6.109562 43 H 4.877127 5.043948 4.688095 5.085036 5.399725 44 H 2.739810 1.091309 2.188556 2.812825 4.236295 45 H 3.312782 1.091497 2.178737 2.764245 4.187536 46 H 5.995621 4.196730 2.768767 2.164384 1.091919 47 H 6.786052 4.711301 3.502286 2.170087 1.092080 48 H 5.787713 4.240021 2.811285 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737538 6.609163 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715906 3.024817 2.502026 3.721408 1.400894 22 C 5.973022 4.402656 3.774264 2.455101 2.421011 23 C 6.315639 5.195994 4.264347 1.438328 2.790114 24 C 5.539664 4.938893 3.764967 2.455422 2.420930 25 C 4.155424 3.758403 2.487088 3.722705 1.400266 26 C 3.861099 6.236590 5.760363 10.324580 6.780054 27 C 4.887742 7.254515 6.588928 10.604574 7.422732 28 C 6.137823 8.539381 7.938891 11.952571 8.804184 29 C 6.574855 8.973965 8.562235 12.974725 9.576883 30 C 5.853881 8.177509 7.947016 12.754510 9.093680 31 C 4.505687 6.812054 6.585291 11.493596 7.752661 32 H 6.794401 8.027948 7.129963 8.996365 7.234701 33 H 5.689549 7.596764 7.198250 11.304569 8.074361 34 H 2.498515 4.254648 3.238599 7.131601 3.837378 35 H 2.120639 4.258132 4.328279 9.804369 5.703435 36 H 3.489110 1.079825 2.209507 6.601056 2.936011 37 H 4.817913 2.735733 2.724553 4.588808 2.160536 38 H 6.862121 5.069347 4.649797 2.672808 3.405717 39 H 6.185193 5.879158 4.636420 2.673509 3.405666 40 H 3.775454 4.026353 2.685159 4.598348 2.150296 41 H 4.926457 7.183801 6.342027 9.873595 6.990621 42 H 7.640132 10.040752 9.640469 14.000254 10.650483 43 H 6.487057 8.716800 8.629859 13.627468 9.850505 44 H 3.345126 5.071578 4.942250 9.817317 6.063200 45 H 2.569448 3.921488 3.503307 8.052630 4.427158 46 H 2.756640 4.792192 4.175595 8.556180 5.070463 47 H 2.695586 4.495169 4.396660 9.427712 5.582089 48 H 3.437607 5.711940 5.400005 10.231278 6.522209 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791004 2.428474 1.398923 0.000000 25 C 2.416862 2.791649 2.407601 1.387000 0.000000 26 C 8.039700 9.088891 9.052706 7.960434 6.744948 27 C 8.742987 9.662099 9.429788 8.224134 7.130908 28 C 10.124849 11.048130 10.798517 9.574721 8.501726 29 C 10.856421 11.878740 11.758054 10.592742 9.439699 30 C 10.305044 11.424547 11.465015 10.395848 9.157453 31 C 8.941641 10.082125 10.177887 9.157419 7.889921 32 H 8.031682 8.485575 8.196320 7.411100 6.896014 33 H 9.086047 10.059213 10.122929 9.227767 8.162429 34 H 5.161043 6.046583 5.877827 4.761847 3.580749 35 H 6.797576 8.069321 8.395011 7.546212 6.170060 36 H 2.925182 4.245388 5.260724 5.278619 4.282392 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408798 3.875633 39 H 3.875114 3.408974 2.155312 1.084138 2.150646 40 H 3.397182 3.875420 3.392465 2.145665 1.083807 41 H 8.332255 9.136740 8.770685 7.509931 6.517890 42 H 11.935843 12.948635 12.801983 11.617386 10.484459 43 H 11.011479 12.183014 12.309352 11.289485 10.019127 44 H 7.008711 8.169505 8.489992 7.733542 6.498903 45 H 5.361570 6.453517 6.740553 6.028540 4.845765 46 H 6.427438 7.413073 7.282457 6.126883 4.895394 47 H 6.781941 7.935323 8.076696 7.110741 5.798517 48 H 7.826860 8.927786 8.917614 7.806816 6.524836 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540755 5.471660 6.257550 7.030339 7.084571 33 H 3.038495 3.522541 3.890551 3.874915 3.430508 34 H 3.200153 3.616441 5.002471 5.883955 5.639437 35 H 2.741853 4.021308 4.968898 5.020345 4.064574 36 H 7.287554 8.328412 9.606751 10.007813 9.164825 37 H 8.326338 9.168265 10.531925 11.147213 10.472164 38 H 10.062377 10.680532 12.066683 12.865778 12.364963 39 H 8.198368 8.280103 9.582924 10.695522 10.638748 40 H 5.936232 6.206508 7.557941 8.548026 8.358888 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874755 3.381178 2.166664 1.083613 44 H 2.743357 3.986074 4.912568 4.963869 4.030675 45 H 3.457080 4.471202 5.688122 6.112648 5.416165 46 H 3.348595 3.696518 4.803837 5.520227 5.293095 47 H 4.008414 4.732345 5.658975 5.992654 5.437891 48 H 2.668312 3.178565 3.940599 4.284059 3.914597 31 32 33 34 35 31 C 0.000000 32 H 6.387101 0.000000 33 H 2.975619 4.164453 0.000000 34 H 4.435080 4.943899 4.908540 0.000000 35 H 2.795157 7.125465 4.727475 3.521263 0.000000 36 H 7.803605 8.848457 8.522582 5.294952 5.201031 37 H 9.090482 8.496007 9.251890 5.689625 6.804100 38 H 11.009092 9.252762 10.899734 7.070267 8.938488 39 H 9.472649 7.447788 9.512677 5.041696 8.089527 40 H 7.147434 6.504732 7.574847 2.790639 5.628688 41 H 3.371744 5.127946 4.106758 3.184374 4.515701 42 H 3.388299 7.790152 4.636840 6.936791 6.027322 43 H 2.134360 7.878974 3.949430 6.557289 4.532514 44 H 2.796473 5.164342 2.700422 3.627720 2.583754 45 H 4.097985 4.600121 3.801250 2.521756 3.093847 46 H 4.290354 7.312742 6.170772 2.632717 3.062786 47 H 4.443581 8.541668 6.760775 3.904570 2.515627 48 H 3.114256 7.776416 5.645526 3.731973 2.484139 36 37 38 39 40 36 H 0.000000 37 H 2.306175 0.000000 38 H 4.709966 2.464869 0.000000 39 H 6.292950 4.959580 4.301173 0.000000 40 H 4.751901 4.297531 4.959421 2.479879 0.000000 41 H 8.260567 8.870306 10.178182 7.461124 5.545959 42 H 11.070026 12.230314 13.939953 11.681311 9.573508 43 H 9.652078 11.092728 13.090096 11.586770 9.265017 44 H 5.958082 7.007013 8.971794 8.262520 6.071516 45 H 4.827736 5.469955 7.274728 6.601170 4.537676 46 H 5.805228 6.863078 8.440609 6.355002 4.010109 47 H 5.388727 6.970699 8.869182 7.527340 5.132206 48 H 6.710769 8.106394 9.919731 8.072635 5.681707 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479968 5.961039 4.502697 0.000000 45 H 4.552117 7.167962 6.064813 1.778415 0.000000 46 H 3.525002 6.483662 6.129864 4.755634 4.375155 47 H 4.897462 6.913617 6.022617 4.918731 4.847412 48 H 3.518079 5.187036 4.626093 4.443801 4.750879 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361362 0.0722607 0.0650451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9200161868 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2589. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2962 942. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1278 224. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000082 -0.000003363 -0.000001521 2 9 -0.000001003 -0.000001447 -0.000000336 3 9 0.000001373 0.000003430 0.000001113 4 8 0.000000550 0.000000995 0.000000284 5 7 -0.000002254 0.000000955 0.000001085 6 7 -0.000002352 0.000001551 0.000001438 7 7 -0.000003333 0.000002531 0.000002171 8 7 0.000000700 -0.000001039 -0.000000667 9 7 0.000001211 0.000001225 0.000000148 10 6 -0.000002956 0.000002501 0.000002059 11 6 -0.000002781 0.000001317 0.000001472 12 6 -0.000001512 -0.000000316 0.000000358 13 6 -0.000000099 0.000000027 0.000000006 14 6 0.000000619 -0.000001220 -0.000000753 15 6 0.000002153 -0.000000882 -0.000001070 16 6 0.000000389 -0.000001781 -0.000000959 17 6 0.000000039 -0.000003072 -0.000001435 18 6 0.000000438 -0.000001761 -0.000000938 19 6 0.000001148 0.000000662 0.000000047 20 6 0.000000583 -0.000001135 -0.000000648 21 6 0.000000038 -0.000001746 -0.000000833 22 6 0.000000209 -0.000001157 -0.000000593 23 6 0.000000905 0.000000088 -0.000000285 24 6 0.000001444 0.000000716 -0.000000144 25 6 0.000001286 0.000000098 -0.000000364 26 6 0.000000043 0.000000575 0.000000223 27 6 0.000000704 0.000001768 0.000000584 28 6 0.000000763 0.000002228 0.000000772 29 6 0.000000236 0.000001498 0.000000579 30 6 -0.000000348 0.000000223 0.000000252 31 6 -0.000000437 -0.000000183 0.000000038 32 1 -0.000003183 0.000003314 0.000002498 33 1 -0.000002843 0.000001000 0.000001350 34 1 0.000000580 0.000000635 0.000000133 35 1 0.000000198 -0.000001952 -0.000000936 36 1 -0.000000068 -0.000003843 -0.000001701 37 1 -0.000000484 -0.000002729 -0.000001077 38 1 -0.000000182 -0.000001656 -0.000000669 39 1 0.000001968 0.000001689 0.000000148 40 1 0.000001667 0.000000606 -0.000000263 41 1 0.000001087 0.000002380 0.000000741 42 1 0.000000355 0.000001882 0.000000734 43 1 -0.000000744 -0.000000389 0.000000065 44 1 -0.000002101 -0.000000987 0.000000169 45 1 -0.000001718 -0.000000662 0.000000259 46 1 0.000002647 -0.000000180 -0.000000897 47 1 0.000002670 -0.000001791 -0.000001638 48 1 0.000002313 -0.000000600 -0.000000997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003843 RMS 0.000001444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000080 RMS 0.000000016 Search for a local minimum. Step number 229 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 229 DE= -1.06D-10 DEPred=-4.29D-11 R= 2.46D+00 Trust test= 2.46D+00 RLast= 8.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04585 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-2.53942033D-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= 2.21330454D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000200 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 -0.00000 0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 -0.00000 0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 0.00000 0.00000 0.00000 0.00000 2.65472 R6 1.84069 0.00000 0.00000 0.00000 0.00000 1.84069 R7 2.54744 -0.00000 0.00000 0.00000 0.00000 2.54744 R8 2.54279 -0.00000 0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 -0.00000 0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 -0.00000 0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R12 2.49454 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 0.00000 0.00000 0.00000 0.00000 2.45928 R14 2.61010 0.00000 0.00000 0.00000 0.00000 2.61010 R15 2.18792 -0.00000 0.00000 -0.00000 -0.00000 2.18792 R16 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R17 2.04379 -0.00000 0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 -0.00000 0.00000 0.00000 0.00000 2.92940 R19 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.94808 0.00000 0.00000 0.00000 0.00000 2.94808 R22 2.87996 -0.00000 0.00000 0.00000 0.00000 2.87996 R23 2.89993 -0.00000 0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 -0.00000 0.00000 0.00000 0.00000 2.84705 R25 2.06562 -0.00000 0.00000 -0.00000 -0.00000 2.06562 R26 2.06343 0.00000 0.00000 0.00000 0.00000 2.06343 R27 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58320 0.00000 0.00000 0.00000 0.00000 2.58320 R30 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 0.00000 0.00000 0.00000 0.00000 2.78605 R32 2.71805 0.00000 0.00000 0.00000 0.00000 2.71805 R33 2.64731 -0.00000 0.00000 -0.00000 -0.00000 2.64731 R34 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R35 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R37 2.64540 0.00000 0.00000 0.00000 0.00000 2.64540 R38 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R39 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R40 2.62105 0.00000 0.00000 0.00000 0.00000 2.62105 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63477 0.00000 0.00000 0.00000 0.00000 2.63477 R44 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R45 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R46 2.04525 0.00000 0.00000 0.00000 0.00000 2.04525 R47 2.61831 0.00000 0.00000 0.00000 0.00000 2.61831 R48 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61669 -0.00000 0.00000 -0.00000 -0.00000 2.61669 R51 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 A1 1.56220 0.00000 0.00000 0.00000 0.00000 1.56220 A2 1.87019 0.00000 0.00000 0.00000 0.00000 1.87019 A3 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.216320D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963073 7.943602 6.660922 2 9 0 -2.017618 10.800399 2.891146 3 9 0 2.343908 9.541015 -0.062687 4 8 0 1.107460 8.410654 4.434434 5 7 0 1.136169 11.165357 5.059633 6 7 0 2.178874 10.894554 5.869979 7 7 0 2.712441 12.542356 4.419275 8 7 0 -0.481845 7.355707 6.489845 9 7 0 3.710814 4.230086 12.044763 10 6 0 3.096956 11.744481 5.450726 11 6 0 1.473365 12.143676 4.199517 12 6 0 -0.086383 10.390968 5.135931 13 6 0 -0.045357 9.171863 4.179308 14 6 0 -1.329334 8.305122 4.363565 15 6 0 -1.300565 7.076333 3.444775 16 6 0 -1.461625 7.858339 5.796294 17 6 0 -2.194861 7.254224 8.033321 18 6 0 -0.875568 7.013292 7.768696 19 6 0 2.937375 4.703029 11.324613 20 6 0 0.107867 6.426486 8.697198 21 6 0 -0.142418 6.376757 10.074655 22 6 0 0.779869 5.809647 10.939790 23 6 0 1.975710 5.289874 10.430407 24 6 0 2.242103 5.342186 9.058079 25 6 0 1.310311 5.908371 8.200778 26 6 0 0.057524 9.665801 2.741240 27 6 0 1.171722 9.358319 1.961510 28 6 0 1.260257 9.850195 0.668259 29 6 0 0.278750 10.647983 0.102639 30 6 0 -0.837665 10.960992 0.871648 31 6 0 -0.925916 10.468066 2.162622 32 1 0 4.074909 11.795119 5.907721 33 1 0 0.791972 12.527169 3.452300 34 1 0 0.984167 7.984353 5.301522 35 1 0 -2.195673 8.924094 4.116279 36 1 0 -2.751519 7.048803 8.935516 37 1 0 -1.056126 6.799154 10.478813 38 1 0 0.585207 5.774221 12.005612 39 1 0 3.171188 4.938540 8.671781 40 1 0 1.505904 5.946673 7.135454 41 1 0 1.964074 8.743447 2.368299 42 1 0 0.391087 11.011757 -0.911540 43 1 0 -1.638638 11.581031 0.486667 44 1 0 -0.933297 11.037683 4.900456 45 1 0 -0.173293 10.049970 6.169146 46 1 0 -0.411245 6.478191 3.653641 47 1 0 -2.187181 6.460191 3.608845 48 1 0 -1.280144 7.382880 2.396566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823524 0.000000 3 F 8.713363 5.416095 0.000000 4 O 4.663113 4.225958 4.799022 0.000000 5 N 5.454138 3.844724 5.507747 2.824904 0.000000 6 N 5.981081 5.147122 6.087350 3.062430 1.348047 7 N 7.641006 5.267167 5.406648 4.432510 2.188793 8 N 2.555656 5.212978 7.462984 2.804197 4.379145 9 N 9.344340 12.640120 13.291529 9.064861 10.174420 10 C 7.255013 5.796690 5.984986 4.013147 2.081592 11 C 6.586434 3.962725 5.069326 3.758260 1.345588 12 C 4.073149 2.989375 5.801238 2.416402 1.449184 13 C 4.022449 2.863792 4.882559 1.404818 2.478910 14 C 2.842121 2.977945 5.883183 2.440107 3.839812 15 C 3.722860 3.832667 5.626645 2.925478 5.026486 16 C 1.734704 4.171897 7.186176 2.959715 4.269376 17 C 1.717227 6.248899 9.559036 5.019426 5.935954 18 C 2.539747 6.279885 8.836570 4.123388 5.350305 19 C 8.189420 11.526197 12.386642 8.035523 9.179106 20 C 3.984813 7.573575 9.562204 4.807002 6.061863 21 C 4.697304 8.642210 10.906881 6.124625 7.050953 22 C 6.072239 9.874928 11.722791 7.013716 7.961585 23 C 6.755950 10.156427 11.327523 6.815044 8.004458 24 C 6.293455 9.271913 10.041359 5.664010 7.149824 25 C 4.977461 7.949794 9.085663 4.526358 6.126420 26 C 5.239645 2.369810 3.620101 2.354711 2.964302 27 C 6.417354 3.621561 2.346225 2.649066 3.586783 28 C 7.575198 4.072908 1.343195 4.034811 4.585762 29 C 7.799626 3.615565 2.348954 4.945386 5.057136 30 C 6.865690 2.344451 3.607177 4.793869 4.634329 31 C 5.545956 1.353885 4.062410 3.678136 3.623683 32 H 8.058206 6.870814 6.612345 4.736131 3.122827 33 H 6.738301 3.345209 4.866287 4.243797 2.134601 34 H 4.174965 4.769774 5.748637 0.974052 3.193807 35 H 2.832928 2.247927 6.200979 3.357905 4.124845 36 H 2.453405 7.151747 10.636830 6.083263 6.861677 37 H 4.418427 8.631751 11.410576 6.619105 7.296397 38 H 6.772164 10.728963 12.764231 8.034069 8.809911 39 H 7.120611 9.731435 9.907476 5.854029 7.480786 40 H 4.917790 7.347653 8.089176 3.677699 5.628535 41 H 6.583551 4.512016 2.586519 2.261294 3.714074 42 H 8.832109 4.506323 2.587884 5.988185 6.019439 43 H 7.287417 2.556273 4.508229 5.759966 5.365105 44 H 4.097874 2.295514 6.132934 3.359040 2.079502 45 H 3.530085 3.835357 6.740258 2.708673 2.046900 46 H 4.207492 4.673683 5.548230 2.578859 5.132332 47 H 3.481048 4.402414 6.595635 3.916703 5.940373 48 H 4.618591 3.530993 4.882544 3.303010 5.218968 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470693 6.433665 0.000000 9 N 9.213572 11.324250 7.629220 0.000000 10 C 1.319479 1.359539 5.757510 10.016200 0.000000 11 C 2.201929 1.320056 5.656244 11.365692 2.088283 12 C 2.433889 3.602149 3.346981 10.005354 3.473433 13 C 3.282261 4.361566 2.971115 10.019748 4.255467 14 C 4.613238 5.856039 2.478043 10.050364 5.709917 15 C 5.706744 6.850640 3.165565 10.352527 6.719646 16 C 4.741020 6.423318 1.301393 8.886040 6.000182 17 C 6.087825 8.068908 2.308038 7.753327 7.405102 18 C 5.291403 7.393441 1.381205 6.860457 6.598340 19 C 8.286334 10.449369 6.488662 1.157800 9.171153 20 C 5.678544 7.904953 2.466499 5.386240 6.910521 21 C 6.593800 8.840145 3.731544 4.830830 7.790169 22 C 7.315496 9.569813 4.876908 3.508050 8.409576 23 C 7.228500 9.448543 5.082841 2.596128 8.228995 24 C 6.402872 8.578004 4.250880 3.509153 7.398186 25 C 5.572167 7.763728 2.869476 4.832730 6.694405 26 C 3.974791 4.258984 4.436158 11.377568 4.571692 27 C 4.318623 4.307263 5.220207 11.593867 4.644882 28 C 5.384462 4.840113 6.568733 12.923455 5.462030 29 C 6.077292 5.305171 7.225925 13.985091 6.143828 30 C 5.838428 5.262093 6.684971 13.814205 6.087944 31 C 4.854494 4.757394 5.348723 12.572524 5.350174 32 H 2.099379 2.151779 6.388369 9.748106 1.080648 33 H 3.230186 2.150226 6.131338 12.296001 3.149486 34 H 3.196833 4.953855 1.989095 8.185378 4.315635 35 H 5.108311 6.105178 3.321275 10.944458 6.143880 36 H 6.963913 8.968300 3.350659 7.705474 8.270297 37 H 6.962677 9.159938 4.068343 5.637023 8.184498 38 H 8.148839 10.386784 5.836384 3.486445 9.215173 39 H 6.656491 8.724234 4.893688 3.488569 7.530042 40 H 5.151295 7.234389 2.520582 5.648859 6.243743 41 H 4.115235 4.381582 4.989537 10.819218 4.448705 42 H 7.014194 6.012404 8.301158 14.995914 6.952484 43 H 6.635111 5.943184 7.431668 14.705190 6.862540 44 H 3.262832 3.973283 4.035706 10.906524 4.128596 45 H 2.517045 4.195413 2.730770 9.136750 3.752603 46 H 5.578990 6.864233 2.969692 9.615418 6.578054 47 H 6.621083 7.852122 3.465586 10.532067 7.696646 48 H 6.030030 6.830247 4.170486 11.310945 6.892784 11 12 13 14 15 11 C 0.000000 12 C 2.526196 0.000000 13 C 3.337454 1.550170 0.000000 14 C 4.755683 2.547985 1.560059 0.000000 15 C 5.826001 3.914212 2.550751 1.534577 0.000000 16 C 5.433964 2.956616 2.519087 1.506595 2.483367 17 C 7.215308 4.762322 4.811561 3.914158 4.678265 18 C 6.676628 4.354648 4.269940 3.670102 4.345215 19 C 10.405456 8.932834 8.939940 8.923904 9.256594 20 C 7.401349 5.332679 5.288847 4.937124 5.476671 21 C 8.389598 6.364592 6.525117 6.143608 6.766537 22 C 9.275351 7.444707 7.595368 7.343219 7.880860 23 C 9.276364 7.635762 7.630910 7.538011 7.919878 24 C 8.393857 6.804064 6.610696 6.600955 6.860535 25 C 7.410512 5.606934 5.353544 5.237971 5.549808 26 C 3.204846 2.506216 1.524008 2.531158 3.007444 27 C 3.585788 3.567372 2.536667 3.624137 3.676920 28 C 4.216071 4.697443 3.806866 4.769540 4.686274 29 C 4.522014 5.053059 4.347782 5.121564 5.140117 30 C 4.220701 4.367318 3.843092 4.414620 4.682504 31 C 3.565552 3.090522 2.553928 3.112108 3.645289 32 H 3.131690 4.459109 5.181262 6.615915 7.564970 33 H 1.081526 2.858230 3.533800 4.812070 5.838697 34 H 4.330554 2.639184 1.931182 2.516931 3.080911 35 H 4.882056 2.764148 2.165460 1.093078 2.160175 36 H 8.138615 5.719253 5.869600 4.950120 5.679283 37 H 8.625067 6.510600 6.806993 6.303875 7.043740 38 H 10.114044 8.304089 8.555268 8.274769 8.862255 39 H 8.648567 7.269316 6.960567 7.081617 7.203355 40 H 6.857377 5.126911 4.641881 4.613483 4.772160 41 H 3.893033 3.818178 2.738815 3.875532 3.820464 42 H 5.345603 6.097972 5.430693 6.173528 6.109561 43 H 4.877129 5.043948 4.688095 5.085036 5.399723 44 H 2.739810 1.091309 2.188556 2.812825 4.236295 45 H 3.312782 1.091497 2.178737 2.764244 4.187536 46 H 5.995619 4.196730 2.768766 2.164384 1.091919 47 H 6.786051 4.711301 3.502286 2.170087 1.092080 48 H 5.787713 4.240021 2.811286 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737538 6.609163 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715906 3.024817 2.502026 3.721408 1.400894 22 C 5.973022 4.402656 3.774264 2.455102 2.421011 23 C 6.315639 5.195995 4.264347 1.438328 2.790114 24 C 5.539664 4.938894 3.764967 2.455422 2.420930 25 C 4.155424 3.758403 2.487088 3.722705 1.400266 26 C 3.861099 6.236591 5.760363 10.324579 6.780054 27 C 4.887742 7.254515 6.588928 10.604572 7.422731 28 C 6.137823 8.539382 7.938890 11.952569 8.804183 29 C 6.574855 8.973966 8.562235 12.974723 9.576883 30 C 5.853881 8.177510 7.947016 12.754509 9.093680 31 C 4.505688 6.812055 6.585291 11.493595 7.752661 32 H 6.794400 8.027947 7.129960 8.996357 7.234696 33 H 5.689550 7.596767 7.198250 11.304566 8.074360 34 H 2.498515 4.254648 3.238599 7.131600 3.837377 35 H 2.120639 4.258132 4.328279 9.804368 5.703435 36 H 3.489110 1.079825 2.209507 6.601056 2.936011 37 H 4.817913 2.735734 2.724553 4.588809 2.160536 38 H 6.862121 5.069348 4.649797 2.672808 3.405717 39 H 6.185193 5.879159 4.636420 2.673509 3.405666 40 H 3.775453 4.026353 2.685159 4.598348 2.150296 41 H 4.926457 7.183801 6.342026 9.873593 6.990620 42 H 7.640132 10.040753 9.640469 14.000252 10.650482 43 H 6.487057 8.716802 8.629859 13.627467 9.850505 44 H 3.345129 5.071582 4.942253 9.817318 6.063202 45 H 2.569448 3.921490 3.503308 8.052631 4.427159 46 H 2.756641 4.792192 4.175597 8.556182 5.070465 47 H 2.695586 4.495168 4.396660 9.427712 5.582089 48 H 3.437607 5.711940 5.400005 10.231279 6.522210 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791004 2.428474 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039700 9.088890 9.052705 7.960432 6.744946 27 C 8.742987 9.662098 9.429786 8.224132 7.130906 28 C 10.124849 11.048129 10.798515 9.574719 8.501724 29 C 10.856421 11.878740 11.758052 10.592740 9.439697 30 C 10.305044 11.424547 11.465014 10.395846 9.157452 31 C 8.941641 10.082125 10.177886 9.157418 7.889920 32 H 8.031678 8.485570 8.196312 7.411092 6.896007 33 H 9.086047 10.059212 10.122927 9.227763 8.162426 34 H 5.161043 6.046582 5.877825 4.761845 3.580747 35 H 6.797576 8.069321 8.395011 7.546212 6.170060 36 H 2.925182 4.245388 5.260725 5.278619 4.282392 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408798 3.875633 39 H 3.875114 3.408974 2.155312 1.084138 2.150646 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332254 9.136738 8.770683 7.509929 6.517888 42 H 11.935843 12.948634 12.801982 11.617384 10.484458 43 H 11.011479 12.183014 12.309352 11.289484 10.019125 44 H 7.008713 8.169508 8.489994 7.733543 6.498903 45 H 5.361572 6.453518 6.740554 6.028540 4.845766 46 H 6.427440 7.413075 7.282459 6.126885 4.895396 47 H 6.781941 7.935323 8.076696 7.110742 5.798517 48 H 7.826861 8.927787 8.917615 7.806818 6.524837 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540756 5.471661 6.257552 7.030342 7.084574 33 H 3.038494 3.522538 3.890548 3.874915 3.430509 34 H 3.200153 3.616441 5.002471 5.883955 5.639437 35 H 2.741853 4.021309 4.968899 5.020345 4.064575 36 H 7.287555 8.328412 9.606752 10.007814 9.164826 37 H 8.326339 9.168265 10.531925 11.147213 10.472165 38 H 10.062377 10.680531 12.066682 12.865778 12.364964 39 H 8.198366 8.280100 9.582921 10.695519 10.638746 40 H 5.936230 6.206505 7.557939 8.548024 8.358886 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874755 3.381178 2.166664 1.083613 44 H 2.743356 3.986073 4.912566 4.963867 4.030673 45 H 3.457080 4.471202 5.688122 6.112648 5.416165 46 H 3.348594 3.696516 4.803835 5.520224 5.293092 47 H 4.008414 4.732345 5.658975 5.992654 5.437891 48 H 2.668312 3.178566 3.940600 4.284058 3.914595 31 32 33 34 35 31 C 0.000000 32 H 6.387103 0.000000 33 H 2.975620 4.164453 0.000000 34 H 4.435080 4.943896 4.908538 0.000000 35 H 2.795157 7.125465 4.727477 3.521264 0.000000 36 H 7.803606 8.848456 8.522586 5.294951 5.201031 37 H 9.090484 8.496004 9.251892 5.689625 6.804100 38 H 11.009092 9.252757 10.899734 7.070267 8.938488 39 H 9.472648 7.447779 9.512672 5.041694 8.089526 40 H 7.147433 6.504724 7.574843 2.790637 5.628688 41 H 3.371744 5.127946 4.106755 3.184374 4.515702 42 H 3.388299 7.790155 4.636840 6.936791 6.027323 43 H 2.134360 7.878977 3.949433 6.557289 4.532514 44 H 2.796472 5.164342 2.700422 3.627720 2.583754 45 H 4.097985 4.600121 3.801250 2.521757 3.093846 46 H 4.290352 7.312741 6.170770 2.632719 3.062786 47 H 4.443581 8.541667 6.760775 3.904571 2.515627 48 H 3.114254 7.776417 5.645525 3.731976 2.484138 36 37 38 39 40 36 H 0.000000 37 H 2.306176 0.000000 38 H 4.709967 2.464869 0.000000 39 H 6.292950 4.959580 4.301173 0.000000 40 H 4.751901 4.297531 4.959421 2.479880 0.000000 41 H 8.260567 8.870305 10.178181 7.461120 5.545956 42 H 11.070026 12.230314 13.939953 11.681308 9.573505 43 H 9.652080 11.092730 13.090097 11.586768 9.265015 44 H 5.958087 7.007017 8.971796 8.262520 6.071516 45 H 4.827738 5.469957 7.274729 6.601170 4.537675 46 H 5.805229 6.863080 8.440611 6.355004 4.010111 47 H 5.388726 6.970699 8.869182 7.527341 5.132207 48 H 6.710768 8.106394 9.919732 8.072637 5.681708 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479967 5.961037 4.502696 0.000000 45 H 4.552118 7.167962 6.064813 1.778415 0.000000 46 H 3.525001 6.483659 6.129861 4.755634 4.375156 47 H 4.897462 6.913617 6.022616 4.918732 4.847412 48 H 3.518082 5.187035 4.626090 4.443800 4.750879 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775862 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361361 0.0722607 0.0650451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9200656774 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000001 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3310. Iteration 1 A*A^-1 deviation from orthogonality is 3.72D-15 for 1278 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1897. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2767 371. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 A.U. after 1 cycles NFock= 1 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 0.000000065 -0.000003336 -0.000001553 2 9 -0.000001054 -0.000001378 -0.000000272 3 9 0.000001360 0.000003435 0.000001078 4 8 0.000000489 0.000000997 0.000000325 5 7 -0.000002365 0.000000742 0.000001085 6 7 -0.000002181 0.000001527 0.000001365 7 7 -0.000003244 0.000002564 0.000002153 8 7 0.000000587 -0.000001226 -0.000000702 9 7 0.000001163 0.000001157 0.000000193 10 6 -0.000002941 0.000002617 0.000002023 11 6 -0.000002890 0.000001471 0.000001637 12 6 -0.000001627 -0.000000406 0.000000385 13 6 -0.000000011 0.000000127 0.000000014 14 6 0.000000669 -0.000001282 -0.000000753 15 6 0.000002203 -0.000000956 -0.000001112 16 6 0.000000471 -0.000001624 -0.000000931 17 6 0.000000182 -0.000002971 -0.000001375 18 6 0.000000425 -0.000001821 -0.000000882 19 6 0.000001265 0.000000659 0.000000075 20 6 0.000000605 -0.000001142 -0.000000712 21 6 0.000000113 -0.000001705 -0.000000893 22 6 0.000000138 -0.000001090 -0.000000545 23 6 0.000000811 0.000000128 -0.000000253 24 6 0.000001428 0.000000680 -0.000000285 25 6 0.000001166 0.000000108 -0.000000350 26 6 0.000000177 0.000000456 0.000000171 27 6 0.000000613 0.000001798 0.000000576 28 6 0.000000703 0.000002210 0.000000896 29 6 0.000000333 0.000001483 0.000000550 30 6 -0.000000350 0.000000294 0.000000142 31 6 -0.000000376 -0.000000324 0.000000116 32 1 -0.000003210 0.000003318 0.000002464 33 1 -0.000002874 0.000001005 0.000001357 34 1 0.000000566 0.000000649 0.000000069 35 1 0.000000174 -0.000001943 -0.000000938 36 1 -0.000000071 -0.000003809 -0.000001698 37 1 -0.000000473 -0.000002692 -0.000001067 38 1 -0.000000156 -0.000001638 -0.000000683 39 1 0.000001986 0.000001633 0.000000152 40 1 0.000001674 0.000000568 -0.000000235 41 1 0.000001047 0.000002408 0.000000710 42 1 0.000000340 0.000001894 0.000000738 43 1 -0.000000776 -0.000000361 0.000000059 44 1 -0.000002073 -0.000001022 0.000000227 45 1 -0.000001669 -0.000000648 0.000000194 46 1 0.000002596 -0.000000154 -0.000000884 47 1 0.000002656 -0.000001783 -0.000001649 48 1 0.000002334 -0.000000618 -0.000000980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003809 RMS 0.000001441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000532 RMS 0.000000126 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 Trust test= 0.00D+00 RLast= 8.47D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04585 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-2.98510918D-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= 2.21330454D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006109 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 -0.00000 0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 -0.00000 0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 0.00000 0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 -0.00000 0.00000 0.00000 0.00000 2.65472 R6 1.84069 -0.00000 0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 0.00000 0.00000 0.00000 0.00000 2.54744 R8 2.54279 -0.00000 0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 -0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R11 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 -0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 0.00000 0.00000 0.00000 0.00000 2.45928 R14 2.61010 0.00000 0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 0.00000 0.00000 -0.00000 -0.00000 2.18792 R16 2.04213 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0.00000 0.00000 0.00000 1.87019 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11010 0.00000 0.00000 0.00000 0.00000 2.11010 A5 2.25696 -0.00000 0.00000 -0.00000 -0.00000 2.25695 A6 1.79034 -0.00000 0.00000 0.00000 0.00000 1.79034 A7 1.78701 -0.00000 0.00000 -0.00000 -0.00000 1.78701 A8 1.95474 -0.00000 0.00000 -0.00000 -0.00000 1.95473 A9 2.00678 0.00000 0.00000 0.00000 0.00000 2.00678 A10 2.12408 -0.00000 0.00000 0.00000 0.00000 2.12408 A11 2.15231 -0.00000 0.00000 -0.00000 -0.00000 2.15231 A12 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.14307 -0.00000 0.00000 -0.00000 -0.00000 2.14307 A14 2.21343 -0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94488 0.00000 0.00000 0.00000 0.00000 1.94489 A16 1.90357 -0.00000 0.00000 -0.00000 -0.00000 1.90357 A17 1.85871 0.00000 0.00000 0.00000 0.00000 1.85871 A18 1.93203 -0.00000 0.00000 -0.00000 -0.00000 1.93203 A19 1.91832 -0.00000 0.00000 -0.00000 -0.00000 1.91832 A20 1.90455 0.00000 0.00000 -0.00000 -0.00000 1.90455 A21 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3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D30 0.94176 0.00000 0.00000 0.00003 0.00003 0.94179 D31 3.06949 0.00000 0.00000 0.00003 0.00003 3.06951 D32 -1.09817 0.00000 0.00000 0.00003 0.00003 -1.09815 D33 3.06347 0.00000 0.00000 0.00003 0.00003 3.06350 D34 -1.09199 0.00000 0.00000 0.00003 0.00003 -1.09197 D35 1.02354 0.00000 0.00000 0.00003 0.00003 1.02356 D36 -1.11453 0.00000 0.00000 0.00003 0.00003 -1.11450 D37 1.01319 0.00000 0.00000 0.00003 0.00003 1.01322 D38 3.12872 0.00000 0.00000 0.00002 0.00002 3.12875 D39 -1.00647 0.00000 0.00000 0.00002 0.00002 -1.00645 D40 1.11664 0.00000 0.00000 0.00002 0.00002 1.11666 D41 -3.10193 -0.00000 0.00000 0.00002 0.00002 -3.10191 D42 -3.12332 0.00000 0.00000 0.00002 0.00002 -3.12330 D43 -1.00021 0.00000 0.00000 0.00002 0.00002 -1.00019 D44 1.06441 0.00000 0.00000 0.00002 0.00002 1.06442 D45 1.05574 0.00000 0.00000 0.00002 0.00002 1.05576 D46 -3.10434 0.00000 0.00000 0.00002 0.00002 -3.10432 D47 -1.03971 0.00000 0.00000 0.00002 0.00002 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D103 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D104 3.13583 -0.00000 0.00000 0.00000 0.00000 3.13583 D105 -0.02050 0.00000 0.00000 0.00000 0.00000 -0.02049 D106 3.10838 -0.00000 0.00000 -0.00000 -0.00000 3.10838 D107 -3.13041 0.00000 0.00000 0.00000 0.00000 -3.13041 D108 -0.00154 -0.00000 0.00000 -0.00000 -0.00000 -0.00154 D109 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D110 0.00121 0.00000 0.00000 -0.00000 -0.00000 0.00121 D111 0.00507 0.00000 0.00000 0.00000 0.00000 0.00507 D112 -3.13437 0.00000 0.00000 -0.00000 -0.00000 -3.13437 D113 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D114 -0.00006 -0.00000 0.00000 -0.00000 -0.00000 -0.00006 D115 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D116 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D117 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 D119 -3.14066 0.00000 0.00000 -0.00000 -0.00000 -3.14066 D120 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D121 3.13044 -0.00000 0.00000 -0.00000 -0.00000 3.13044 D122 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D123 -0.01003 -0.00000 0.00000 -0.00000 -0.00000 -0.01004 D124 -3.13907 0.00000 0.00000 0.00000 0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000333 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-9.056783D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963039 7.943664 6.660935 2 9 0 -2.017611 10.800387 2.891156 3 9 0 2.343913 9.541035 -0.062693 4 8 0 1.107486 8.410663 4.434434 5 7 0 1.136149 11.165386 5.059616 6 7 0 2.178887 10.894600 5.869925 7 7 0 2.712356 12.542453 4.419243 8 7 0 -0.481831 7.355684 6.489843 9 7 0 3.710755 4.229987 12.044775 10 6 0 3.096928 11.744566 5.450664 11 6 0 1.473287 12.143735 4.199513 12 6 0 -0.086379 10.390959 5.135935 13 6 0 -0.045339 9.171859 4.179308 14 6 0 -1.329305 8.305102 4.363561 15 6 0 -1.300509 7.076302 3.444786 16 6 0 -1.461603 7.858338 5.796294 17 6 0 -2.194836 7.254284 8.033337 18 6 0 -0.875554 7.013303 7.768703 19 6 0 2.937330 4.702950 11.324623 20 6 0 0.107868 6.426476 8.697205 21 6 0 -0.142394 6.376807 10.074669 22 6 0 0.779878 5.809675 10.939805 23 6 0 1.975681 5.289820 10.430416 24 6 0 2.242052 5.342073 9.058081 25 6 0 1.310274 5.908280 8.200779 26 6 0 0.057537 9.665801 2.741241 27 6 0 1.171734 9.358328 1.961507 28 6 0 1.260262 9.850207 0.668258 29 6 0 0.278750 10.647991 0.102642 30 6 0 -0.837666 10.960991 0.871654 31 6 0 -0.925910 10.468060 2.162628 32 1 0 4.074893 11.795227 5.907630 33 1 0 0.791859 12.527223 3.452324 34 1 0 0.984195 7.984349 5.301517 35 1 0 -2.195651 8.924059 4.116258 36 1 0 -2.751491 7.048893 8.935541 37 1 0 -1.056072 6.799269 10.478829 38 1 0 0.585234 5.774293 12.005631 39 1 0 3.171108 4.938364 8.671779 40 1 0 1.505848 5.946538 7.135450 41 1 0 1.964091 8.743459 2.368292 42 1 0 0.391080 11.011768 -0.911536 43 1 0 -1.638643 11.581027 0.486678 44 1 0 -0.933316 11.037652 4.900478 45 1 0 -0.173260 10.049956 6.169150 46 1 0 -0.411191 6.478167 3.653678 47 1 0 -2.187126 6.460158 3.608844 48 1 0 -1.280067 7.382837 2.396575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823477 0.000000 3 F 8.713352 5.416094 0.000000 4 O 4.663107 4.225958 4.799025 0.000000 5 N 5.454086 3.844690 5.507745 2.824920 0.000000 6 N 5.981063 5.147090 6.087309 3.062430 1.348047 7 N 7.640952 5.267108 5.406663 4.432553 2.188793 8 N 2.555657 5.212978 7.462996 2.804214 4.379183 9 N 9.344338 12.640137 13.291586 9.064896 10.174518 10 C 7.254986 5.796643 5.984954 4.013167 2.081592 11 C 6.586363 3.962670 5.069362 3.758301 1.345587 12 C 4.073089 2.989368 5.801243 2.416401 1.449185 13 C 4.022425 2.863791 4.882559 1.404819 2.478912 14 C 2.842121 2.977950 5.883178 2.440107 3.839815 15 C 3.722893 3.832695 5.626645 2.925468 5.026488 16 C 1.734703 4.171885 7.186177 2.959720 4.269377 17 C 1.717227 6.248862 9.559036 5.019427 5.935925 18 C 2.539747 6.279870 8.836581 4.123398 5.350318 19 C 8.189418 11.526211 12.386693 8.035556 9.179197 20 C 3.984812 7.573570 9.562227 4.807021 6.061905 21 C 4.697303 8.642185 10.906886 6.124624 7.050952 22 C 6.072237 9.874913 11.722807 7.013723 7.961608 23 C 6.755948 10.156435 11.327566 6.815073 8.004536 24 C 6.293453 9.271941 10.041423 5.664061 7.149946 25 C 4.977460 7.949819 9.085718 4.526410 6.126531 26 C 5.239621 2.369810 3.620100 2.354712 2.964290 27 C 6.417339 3.621561 2.346225 2.649069 3.586782 28 C 7.575180 4.072907 1.343196 4.034813 4.585752 29 C 7.799601 3.615564 2.348954 4.945389 5.057115 30 C 6.865657 2.344451 3.607177 4.793871 4.634301 31 C 5.545920 1.353885 4.062410 3.678137 3.623656 32 H 8.058194 6.870767 6.612294 4.736147 3.122827 33 H 6.738208 3.345145 4.866368 4.243846 2.134601 34 H 4.174964 4.769774 5.748639 0.974051 3.193839 35 H 2.832920 2.247928 6.200962 3.357905 4.124847 36 H 2.453406 7.151704 10.636829 6.083262 6.861637 37 H 4.418425 8.631702 11.410559 6.619085 7.296348 38 H 6.772163 10.728937 12.764237 8.034066 8.809911 39 H 7.120609 9.731481 9.907564 5.854099 7.480948 40 H 4.917787 7.347697 8.089253 3.677783 5.628689 41 H 6.583545 4.512017 2.586519 2.261298 3.714087 42 H 8.832083 4.506323 2.587884 5.988188 6.019417 43 H 7.287378 2.556273 4.508229 5.759967 5.365071 44 H 4.097773 2.295510 6.132957 3.359040 2.079502 45 H 3.530040 3.835365 6.740254 2.708659 2.046901 46 H 4.207517 4.673715 5.548259 2.578857 5.132343 47 H 3.481105 4.402431 6.595628 3.916700 5.940376 48 H 4.618624 3.531038 4.882525 3.302985 5.218962 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470754 6.433722 0.000000 9 N 9.213710 11.324426 7.629222 0.000000 10 C 1.319479 1.359539 5.757578 10.016386 0.000000 11 C 2.201929 1.320056 5.656283 11.365818 2.088283 12 C 2.433891 3.602150 3.346990 10.005392 3.473435 13 C 3.282256 4.361576 2.971126 10.019776 4.255468 14 C 4.613246 5.856045 2.478040 10.050364 5.709925 15 C 5.706741 6.850653 3.165542 10.352492 6.719650 16 C 4.741041 6.423327 1.301393 8.886042 6.000203 17 C 6.087832 8.068887 2.308039 7.753323 7.405107 18 C 5.291449 7.393475 1.381204 6.860457 6.598392 19 C 8.286464 10.449530 6.488664 1.157800 9.171326 20 C 5.678623 7.905029 2.466500 5.386240 6.910615 21 C 6.593835 8.840171 3.731541 4.830830 7.790217 22 C 7.315556 9.569874 4.876906 3.508050 8.409657 23 C 7.228618 9.448681 5.082842 2.596128 8.229148 24 C 6.403037 8.578197 4.250884 3.509155 7.398391 25 C 5.572320 7.763896 2.869481 4.832731 6.694587 26 C 3.974762 4.258976 4.436166 11.377601 4.571666 27 C 4.318590 4.307277 5.220219 11.593912 4.644860 28 C 5.384420 4.840109 6.568743 12.923503 5.461991 29 C 6.077244 5.305136 7.225933 13.985134 6.143773 30 C 5.838383 5.262039 6.684976 13.814238 6.087885 31 C 4.854457 4.757351 5.348727 12.572551 5.350128 32 H 2.099379 2.151779 6.388447 9.748333 1.080648 33 H 3.230186 2.150226 6.131364 12.296109 3.149485 34 H 3.196864 4.953913 1.989113 8.185408 4.315683 35 H 5.108323 6.105170 3.321277 10.944465 6.143883 36 H 6.963913 8.968264 3.350659 7.705465 8.270292 37 H 6.962664 9.159901 4.068336 5.637023 8.184487 38 H 8.148874 10.386814 5.836381 3.486444 9.215225 39 H 6.656698 8.724487 4.893694 3.488570 7.530304 40 H 5.151490 7.234606 2.520589 5.648861 6.243971 41 H 4.115213 4.381627 4.989553 10.819269 4.448705 42 H 7.014143 6.012364 8.301165 14.995960 6.952424 43 H 6.635064 5.943114 7.431671 14.705219 6.862473 44 H 3.262836 3.973278 4.035692 10.906543 4.128596 45 H 2.517053 4.195413 2.730780 9.136771 3.752607 46 H 5.578990 6.864269 2.969656 9.615366 6.578071 47 H 6.621090 7.852132 3.465567 10.532027 7.696655 48 H 6.030009 6.830246 4.170463 11.310904 6.892766 11 12 13 14 15 11 C 0.000000 12 C 2.526196 0.000000 13 C 3.337466 1.550169 0.000000 14 C 4.755685 2.547985 1.560060 0.000000 15 C 5.826014 3.914211 2.550752 1.534577 0.000000 16 C 5.433960 2.956600 2.519084 1.506594 2.483368 17 C 7.215267 4.762275 4.811546 3.914156 4.678279 18 C 6.676639 4.354633 4.269939 3.670099 4.345206 19 C 10.405571 8.932868 8.939965 8.923904 9.256560 20 C 7.401396 5.332683 5.288856 4.937122 5.476651 21 C 8.389598 6.364562 6.525106 6.143601 6.766525 22 C 9.275380 7.444695 7.595366 7.343214 7.880841 23 C 9.276460 7.635787 7.630930 7.538010 7.919846 24 C 8.394004 6.804122 6.610737 6.600959 6.860493 25 C 7.410641 5.606988 5.353584 5.237974 5.549768 26 C 3.204849 2.506217 1.524007 2.531157 3.007453 27 C 3.585819 3.567376 2.536667 3.624134 3.676921 28 C 4.216090 4.697446 3.806866 4.769536 4.686279 29 C 4.522004 5.053060 4.347782 5.121562 5.140131 30 C 4.220667 4.367317 3.843091 4.414620 4.682525 31 C 3.565520 3.090519 2.553927 3.112109 3.645309 32 H 3.131690 4.459111 5.181261 6.615926 7.564972 33 H 1.081526 2.858228 3.533819 4.812068 5.838716 34 H 4.330603 2.639189 1.931184 2.516928 3.080888 35 H 4.882044 2.764158 2.165461 1.093078 2.160175 36 H 8.138558 5.719199 5.869582 4.950119 5.679303 37 H 8.625010 6.510535 6.806962 6.303864 7.043738 38 H 10.114046 8.304059 8.555256 8.274763 8.862241 39 H 8.648765 7.269402 6.960625 7.081623 7.203304 40 H 6.857554 5.127000 4.641945 4.613490 4.772107 41 H 3.893088 3.818184 2.738816 3.875528 3.820454 42 H 5.345591 6.097973 5.430693 6.173526 6.109576 43 H 4.877078 5.043945 4.688094 5.085036 5.399749 44 H 2.739802 1.091309 2.188555 2.812813 4.236291 45 H 3.312778 1.091497 2.178736 2.764255 4.187537 46 H 5.995653 4.196729 2.768774 2.164384 1.091919 47 H 6.786057 4.711300 3.502286 2.170086 1.092080 48 H 5.787719 4.240022 2.811279 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430406 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737539 6.609160 5.702664 0.000000 20 C 3.595658 2.535436 1.474314 4.228442 0.000000 21 C 4.715903 3.024817 2.502025 3.721409 1.400894 22 C 5.973020 4.402655 3.774263 2.455102 2.421011 23 C 6.315639 5.195991 4.264347 1.438329 2.790113 24 C 5.539666 4.938889 3.764966 2.455423 2.420930 25 C 4.155427 3.758398 2.487088 3.722705 1.400266 26 C 3.861095 6.236576 5.760362 10.324608 6.780064 27 C 4.887742 7.254510 6.588934 10.604613 7.422749 28 C 6.137821 8.539374 7.938895 11.952612 8.804200 29 C 6.574851 8.973951 8.562235 12.974761 9.576894 30 C 5.853873 8.177487 7.947009 12.754537 9.093685 31 C 4.505679 6.812030 6.585283 11.493618 7.752664 32 H 6.794430 8.027970 7.130029 8.996569 7.234812 33 H 5.689532 7.596704 7.198243 11.304662 8.074387 34 H 2.498521 4.254653 3.238611 7.131628 3.837397 35 H 2.120638 4.258128 4.328279 9.804375 5.703437 36 H 3.489109 1.079825 2.209506 6.601048 2.936008 37 H 4.817906 2.735737 2.724551 4.588810 2.160535 38 H 6.862118 5.069348 4.649797 2.672808 3.405716 39 H 6.185198 5.879154 4.636420 2.673509 3.405666 40 H 3.775458 4.026347 2.685158 4.598350 2.150295 41 H 4.926461 7.183805 6.342039 9.873640 6.990645 42 H 7.640127 10.040738 9.640469 14.000292 10.650494 43 H 6.487047 8.716772 8.629849 13.627492 9.850505 44 H 3.345088 5.071500 4.942210 9.817331 6.063180 45 H 2.569443 3.921447 3.503291 8.052648 4.427155 46 H 2.756636 4.792198 4.175576 8.556131 5.070430 47 H 2.695594 4.495201 4.396660 9.427676 5.582074 48 H 3.437608 5.711954 5.399995 10.231240 6.522188 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428475 1.398923 0.000000 25 C 2.416863 2.791650 2.407601 1.387000 0.000000 26 C 8.039690 9.088891 9.052728 7.960477 6.744988 27 C 8.742986 9.662108 9.429820 8.224187 7.130956 28 C 10.124847 11.048138 10.798550 9.574775 8.501774 29 C 10.856413 11.878743 11.758082 10.592790 9.439741 30 C 10.305029 11.424542 11.465035 10.395888 9.157488 31 C 8.941624 10.082118 10.177903 9.157456 7.889954 32 H 8.031749 8.485679 8.196499 7.411332 6.896216 33 H 9.086028 10.059223 10.123004 9.227890 8.162535 34 H 5.161044 6.046590 5.877852 4.761891 3.580797 35 H 6.797574 8.069321 8.395016 7.546220 6.170067 36 H 2.925183 4.245386 5.260717 5.278609 4.282383 37 H 1.084724 2.136002 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875115 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392466 2.145666 1.083807 41 H 8.332261 9.136755 8.770724 7.509991 6.517946 42 H 11.935835 12.948638 12.802013 11.617436 10.484502 43 H 11.011460 12.183005 12.309369 11.289522 10.019158 44 H 7.008658 8.169471 8.489997 7.733579 6.498933 45 H 5.361534 6.453495 6.740566 6.028583 4.845809 46 H 6.427414 7.413041 7.282411 6.126825 4.895338 47 H 6.781944 7.935315 8.076664 7.110690 5.798469 48 H 7.826847 8.927766 8.917580 7.806773 6.524796 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382543 1.391306 0.000000 31 C 1.394841 2.381610 2.719234 2.393141 1.384696 32 H 5.540724 5.471627 6.257498 7.030274 7.084507 33 H 3.038520 3.522604 3.890610 3.874940 3.430494 34 H 3.200154 3.616442 5.002472 5.883956 5.639438 35 H 2.741844 4.021296 4.968883 5.020330 4.064563 36 H 7.287537 8.328405 9.606742 10.007795 9.164797 37 H 8.326307 9.168243 10.531901 11.147182 10.472127 38 H 10.062366 10.680530 12.066681 12.865769 12.364947 39 H 8.198430 8.280177 9.583000 10.695592 10.638808 40 H 5.936294 6.206579 7.558010 8.548089 8.358943 41 H 2.150525 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166664 1.083613 44 H 2.743368 3.986091 4.912586 4.963887 4.030688 45 H 3.457080 4.471199 5.688120 6.112649 5.416169 46 H 3.348620 3.696542 4.803868 5.520263 5.293132 47 H 4.008416 4.732341 5.658972 5.992657 5.437900 48 H 2.668315 3.178549 3.940592 4.284071 3.914625 31 32 33 34 35 31 C 0.000000 32 H 6.387053 0.000000 33 H 2.975600 4.164452 0.000000 34 H 4.435081 4.943944 4.908586 0.000000 35 H 2.795148 7.125472 4.727454 3.521265 0.000000 36 H 7.803576 8.848471 8.522505 5.294956 5.201028 37 H 9.090444 8.496014 9.251815 5.689610 6.804093 38 H 11.009074 9.252836 10.899716 7.070266 8.938487 39 H 9.472705 7.448081 9.512850 5.041754 8.089538 40 H 7.147487 6.504975 7.574999 2.790718 5.628698 41 H 3.371744 5.127932 4.106839 3.184376 4.515690 42 H 3.388299 7.790078 4.636864 6.936792 6.027307 43 H 2.134360 7.878903 3.949391 6.557290 4.532504 44 H 2.796482 5.164343 2.700408 3.627719 2.583751 45 H 4.097989 4.600127 3.801243 2.521750 3.093877 46 H 4.290386 7.312755 6.170815 2.632690 3.062787 47 H 4.443590 8.541678 6.760779 3.904558 2.515621 48 H 3.114283 7.776394 5.645546 3.731941 2.484143 36 37 38 39 40 36 H 0.000000 37 H 2.306186 0.000000 38 H 4.709968 2.464870 0.000000 39 H 6.292938 4.959581 4.301173 0.000000 40 H 4.751889 4.297530 4.959422 2.479881 0.000000 41 H 8.260571 8.870291 10.178187 7.461205 5.546039 42 H 11.070008 12.230283 13.939945 11.681384 9.573571 43 H 9.652044 11.092686 13.090076 11.586827 9.265067 44 H 5.957994 7.006922 8.971742 8.262586 6.071579 45 H 4.827688 5.469886 7.274690 6.601236 4.537750 46 H 5.805240 6.863065 8.440582 6.354935 4.010038 47 H 5.388768 6.970723 8.869184 7.527273 5.132135 48 H 6.710789 8.106390 9.919714 8.072583 5.681656 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957012 2.529592 0.000000 44 H 4.479985 5.961058 4.502708 0.000000 45 H 4.552113 7.167963 6.064818 1.778415 0.000000 46 H 3.525015 6.483700 6.129903 4.755632 4.375144 47 H 4.897452 6.913620 6.022629 4.918721 4.847419 48 H 3.518047 5.187049 4.626130 4.443809 4.750881 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361378 0.0722600 0.0650451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9188986701 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000027 0.000022 -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= 39945603. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2412. Iteration 1 A*A^-1 deviation from orthogonality is 3.67D-15 for 1106 588. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2412. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 3022 2456. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 A.U. after 4 cycles NFock= 4 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 0.000000068 -0.000003385 -0.000001362 2 9 -0.000001173 -0.000001455 -0.000000273 3 9 0.000001175 0.000003499 0.000001312 4 8 0.000000442 0.000001032 0.000000201 5 7 -0.000002372 0.000000507 0.000001035 6 7 -0.000002378 0.000001566 0.000001556 7 7 -0.000003307 0.000001905 0.000001922 8 7 0.000000637 -0.000000900 -0.000000811 9 7 0.000001316 0.000001188 0.000000146 10 6 -0.000003010 0.000002847 0.000002229 11 6 -0.000002809 0.000001850 0.000001478 12 6 -0.000001307 0.000000131 0.000000338 13 6 -0.000000025 -0.000000262 0.000000214 14 6 0.000000658 -0.000001005 -0.000000752 15 6 0.000002001 -0.000000889 -0.000001118 16 6 0.000000576 -0.000002165 -0.000001074 17 6 0.000000026 -0.000003165 -0.000001312 18 6 0.000000377 -0.000001751 -0.000000810 19 6 0.000000897 0.000000830 -0.000000075 20 6 0.000000540 -0.000001084 -0.000000831 21 6 0.000000033 -0.000001930 -0.000000667 22 6 0.000000063 -0.000001085 -0.000000590 23 6 0.000001185 -0.000000090 -0.000000307 24 6 0.000001368 0.000000743 -0.000000065 25 6 0.000001346 0.000000240 -0.000000316 26 6 0.000000110 0.000000560 0.000000253 27 6 0.000000642 0.000001780 0.000000677 28 6 0.000001030 0.000002213 0.000000251 29 6 0.000000165 0.000001430 0.000000740 30 6 -0.000000352 0.000000171 0.000000272 31 6 -0.000000310 -0.000000128 -0.000000190 32 1 -0.000003211 0.000003234 0.000002527 33 1 -0.000002859 0.000000995 0.000001288 34 1 0.000000485 0.000000761 0.000000043 35 1 0.000000285 -0.000001879 -0.000000986 36 1 -0.000000140 -0.000003804 -0.000001723 37 1 -0.000000438 -0.000002758 -0.000001050 38 1 -0.000000172 -0.000001653 -0.000000679 39 1 0.000001974 0.000001700 0.000000146 40 1 0.000001699 0.000000579 -0.000000275 41 1 0.000001125 0.000002379 0.000000805 42 1 0.000000393 0.000001877 0.000000741 43 1 -0.000000739 -0.000000410 0.000000099 44 1 -0.000001997 -0.000000956 0.000000206 45 1 -0.000001764 -0.000000758 0.000000263 46 1 0.000002729 -0.000000174 -0.000000863 47 1 0.000002712 -0.000001759 -0.000001600 48 1 0.000002308 -0.000000571 -0.000001011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003804 RMS 0.000001450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000542 RMS 0.000000125 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= 3.14D-11 DEPred=-9.06D-11 R=-3.46D-01 Trust test=-3.46D-01 RLast= 1.84D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04585 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-2.54295285D-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: 0.56316 0.43684 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.27811 0.00000 0.00000 -0.00000 0.00000 3.27811 R2 3.24509 0.00000 0.00000 -0.00000 0.00000 3.24509 R3 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R4 2.53827 -0.00000 -0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 -0.00000 -0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 -0.00000 0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 0.00000 -0.00000 0.00000 0.00000 2.54744 R8 2.54279 0.00000 0.00000 0.00000 0.00000 2.54279 R9 2.73856 -0.00000 -0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 -0.00000 -0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 -0.00000 -0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 -0.00000 -0.00000 -0.00000 -0.00000 2.45928 R14 2.61010 0.00000 0.00000 0.00000 0.00000 2.61010 R15 2.18792 0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 R17 2.04379 0.00000 -0.00000 0.00000 0.00000 2.04379 R18 2.92940 0.00000 0.00000 -0.00000 0.00000 2.92940 R19 2.06227 -0.00000 -0.00000 0.00000 -0.00000 2.06227 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.94809 -0.00000 -0.00000 0.00000 -0.00000 2.94809 R22 2.87996 0.00000 0.00000 0.00000 0.00000 2.87996 R23 2.89993 -0.00000 0.00000 -0.00000 0.00000 2.89993 R24 2.84705 0.00000 0.00000 0.00000 0.00000 2.84705 R25 2.06562 -0.00000 0.00000 -0.00000 -0.00000 2.06562 R26 2.06343 0.00000 0.00000 0.00000 0.00000 2.06343 R27 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R28 2.06416 0.00000 -0.00000 -0.00000 -0.00000 2.06416 R29 2.58320 0.00000 -0.00000 0.00000 0.00000 2.58320 R30 2.04057 0.00000 0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 0.00000 0.00000 -0.00000 -0.00000 2.78605 R32 2.71805 -0.00000 -0.00000 0.00000 -0.00000 2.71805 R33 2.64731 0.00000 0.00000 0.00000 0.00000 2.64731 R34 2.64612 0.00000 0.00000 -0.00000 0.00000 2.64612 R35 2.61895 -0.00000 -0.00000 -0.00000 -0.00000 2.61895 R36 2.04983 -0.00000 -0.00000 -0.00000 -0.00000 2.04983 R37 2.64540 0.00000 0.00000 0.00000 0.00000 2.64540 R38 2.04852 0.00000 -0.00000 0.00000 -0.00000 2.04852 R39 2.64358 -0.00000 -0.00000 0.00000 -0.00000 2.64358 R40 2.62105 -0.00000 -0.00000 0.00000 -0.00000 2.62105 R41 2.04872 0.00000 -0.00000 0.00000 0.00000 2.04872 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63477 0.00000 0.00000 -0.00000 0.00000 2.63477 R44 2.63587 0.00000 0.00000 -0.00000 0.00000 2.63587 R45 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R46 2.04525 0.00000 0.00000 0.00000 0.00000 2.04525 R47 2.61831 -0.00000 -0.00000 -0.00000 -0.00000 2.61831 R48 2.62919 -0.00000 0.00000 0.00000 0.00000 2.62919 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61670 -0.00000 -0.00000 -0.00000 -0.00000 2.61670 R51 2.04773 -0.00000 -0.00000 -0.00000 -0.00000 2.04773 A1 1.56220 0.00000 0.00000 0.00000 0.00000 1.56221 A2 1.87019 -0.00000 -0.00000 0.00000 -0.00000 1.87019 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11010 -0.00000 -0.00000 0.00000 -0.00000 2.11010 A5 2.25695 0.00000 0.00000 -0.00000 0.00000 2.25695 A6 1.79034 -0.00000 -0.00000 0.00000 -0.00000 1.79034 A7 1.78701 0.00000 0.00000 0.00000 0.00000 1.78701 A8 1.95473 0.00000 0.00000 0.00000 0.00000 1.95473 A9 2.00678 -0.00000 -0.00000 -0.00000 -0.00000 2.00678 A10 2.12408 -0.00000 -0.00000 -0.00000 -0.00000 2.12408 A11 2.15231 0.00000 0.00000 0.00000 0.00000 2.15231 A12 1.92665 -0.00000 -0.00000 -0.00000 -0.00000 1.92665 A13 2.14307 0.00000 0.00000 0.00000 0.00000 2.14307 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94489 -0.00000 -0.00000 -0.00000 -0.00000 1.94489 A16 1.90357 0.00000 0.00000 -0.00000 0.00000 1.90357 A17 1.85871 0.00000 -0.00000 0.00000 0.00000 1.85871 A18 1.93203 0.00000 0.00000 0.00000 0.00000 1.93203 A19 1.91832 0.00000 0.00000 -0.00000 -0.00000 1.91832 A20 1.90455 -0.00000 0.00000 0.00000 0.00000 1.90455 A21 1.91323 -0.00000 0.00000 -0.00000 0.00000 1.91323 A22 1.93146 -0.00000 0.00000 0.00000 0.00000 1.93146 A23 1.86668 0.00000 -0.00000 -0.00000 -0.00000 1.86668 A24 1.92012 0.00000 -0.00000 0.00000 0.00000 1.92012 A25 1.90626 -0.00000 -0.00000 -0.00000 -0.00000 1.90626 A26 1.92525 -0.00000 0.00000 0.00000 0.00000 1.92525 A27 1.93770 -0.00000 -0.00000 -0.00000 -0.00000 1.93770 A28 1.92767 0.00000 0.00000 -0.00000 0.00000 1.92767 A29 1.88702 0.00000 -0.00000 -0.00000 -0.00000 1.88702 A30 1.91087 -0.00000 -0.00000 -0.00000 -0.00000 1.91087 A31 1.91011 0.00000 -0.00000 0.00000 0.00000 1.91011 A32 1.88964 0.00000 0.00000 0.00000 0.00000 1.88964 A33 1.91705 -0.00000 -0.00000 -0.00000 -0.00000 1.91705 A34 1.92474 -0.00000 0.00000 -0.00000 0.00000 1.92474 A35 1.92856 -0.00000 0.00000 0.00000 0.00000 1.92856 A36 1.90015 0.00000 0.00000 0.00000 0.00000 1.90015 A37 1.89871 0.00000 0.00000 0.00000 0.00000 1.89871 A38 1.89408 0.00000 -0.00000 0.00000 0.00000 1.89408 A39 1.98777 -0.00000 -0.00000 -0.00000 -0.00000 1.98777 A40 2.13580 0.00000 -0.00000 0.00000 -0.00000 2.13580 A41 2.15943 -0.00000 0.00000 -0.00000 0.00000 2.15943 A42 1.92602 -0.00000 0.00000 -0.00000 -0.00000 1.92602 A43 2.11004 0.00000 -0.00000 -0.00000 -0.00000 2.11004 A44 2.24687 0.00000 0.00000 0.00000 0.00000 2.24687 A45 1.99397 0.00000 -0.00000 0.00000 -0.00000 1.99397 A46 2.08477 -0.00000 -0.00000 -0.00000 -0.00000 2.08477 A47 2.20435 0.00000 0.00000 0.00000 0.00000 2.20435 A48 2.11087 0.00000 0.00000 0.00000 0.00000 2.11087 A49 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A50 2.08160 -0.00000 -0.00000 -0.00000 -0.00000 2.08159 A51 2.10532 -0.00000 0.00000 0.00000 0.00000 2.10532 A52 2.09789 0.00000 0.00000 0.00000 0.00000 2.09789 A53 2.07982 -0.00000 -0.00000 -0.00000 -0.00000 2.07982 A54 2.08665 0.00000 0.00000 -0.00000 0.00000 2.08665 A55 2.10323 0.00000 -0.00000 0.00000 -0.00000 2.10323 A56 2.09327 -0.00000 -0.00000 -0.00000 -0.00000 2.09327 A57 2.09026 0.00000 0.00000 0.00000 0.00000 2.09026 A58 2.09188 -0.00000 0.00000 0.00000 0.00000 2.09188 A59 2.10104 -0.00000 -0.00000 -0.00000 -0.00000 2.10104 A60 2.08711 0.00000 0.00000 0.00000 0.00000 2.08711 A61 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A62 2.10304 -0.00000 -0.00000 0.00000 -0.00000 2.10304 A63 2.10460 0.00000 0.00000 0.00000 0.00000 2.10460 A64 2.08331 -0.00000 0.00000 0.00000 0.00000 2.08331 A65 2.09525 -0.00000 -0.00000 -0.00000 -0.00000 2.09525 A66 2.10619 -0.00000 -0.00000 0.00000 -0.00000 2.10619 A67 2.12969 0.00000 0.00000 -0.00000 0.00000 2.12969 A68 2.04686 -0.00000 -0.00000 0.00000 -0.00000 2.04686 A69 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A70 2.09456 -0.00000 -0.00000 -0.00000 -0.00000 2.09456 A71 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A72 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 A73 2.07361 0.00000 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-0.89883 D7 -2.99642 -0.00000 -0.00001 0.00000 -0.00000 -2.99642 D8 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00661 D9 3.08373 -0.00000 -0.00000 -0.00000 -0.00000 3.08373 D10 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D11 3.14142 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D12 -3.07814 0.00000 0.00000 0.00000 0.00001 -3.07813 D13 0.07135 -0.00000 0.00000 0.00000 0.00000 0.07135 D14 -1.57685 -0.00000 -0.00001 -0.00000 -0.00001 -1.57686 D15 2.56818 -0.00000 -0.00001 -0.00000 -0.00001 2.56817 D16 0.51506 -0.00000 -0.00001 -0.00000 -0.00001 0.51505 D17 1.48625 -0.00000 -0.00001 -0.00000 -0.00001 1.48623 D18 -0.65191 -0.00000 -0.00001 -0.00000 -0.00001 -0.65192 D19 -2.70503 -0.00000 -0.00001 -0.00000 -0.00001 -2.70505 D20 -0.00326 -0.00000 -0.00000 -0.00000 -0.00000 -0.00326 D21 3.13163 0.00000 0.00000 0.00000 0.00000 3.13163 D22 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00135 D23 -3.13612 0.00000 0.00000 0.00000 0.00000 -3.13612 D24 0.00557 -0.00000 -0.00000 -0.00000 -0.00000 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3.09420 -0.00000 -0.00001 -0.00000 -0.00001 3.09419 D61 -1.09474 -0.00000 -0.00001 -0.00000 -0.00001 -1.09475 D62 0.99932 -0.00000 -0.00001 -0.00000 -0.00001 0.99931 D63 2.35131 0.00000 0.00002 -0.00001 0.00001 2.35133 D64 -0.81225 0.00000 0.00002 -0.00001 0.00001 -0.81224 D65 -1.79298 0.00000 0.00002 -0.00001 0.00001 -1.79297 D66 1.32664 0.00000 0.00002 -0.00001 0.00001 1.32666 D67 0.28829 0.00000 0.00002 -0.00001 0.00001 0.28831 D68 -2.87527 -0.00000 0.00002 -0.00001 0.00001 -2.87525 D69 -0.01256 -0.00000 -0.00000 0.00000 0.00000 -0.01256 D70 -3.13984 -0.00000 -0.00000 0.00000 -0.00000 -3.13984 D71 3.10435 0.00000 0.00000 0.00000 0.00000 3.10435 D72 -0.02294 0.00000 0.00000 0.00000 0.00000 -0.02294 D73 2.85945 0.00000 0.00001 0.00001 0.00002 2.85947 D74 -0.28356 0.00000 0.00001 0.00001 0.00002 -0.28354 D75 -0.29713 0.00000 0.00001 0.00001 0.00002 -0.29711 D76 2.84305 0.00000 0.00001 0.00001 0.00002 2.84307 D77 3.12845 0.00000 0.00000 0.00000 0.00000 3.12846 D78 -0.03200 0.00000 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0.00000 0.00000 0.00000 -0.00006 D115 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D116 3.13938 -0.00000 -0.00000 -0.00000 -0.00000 3.13938 D117 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 3.14050 0.00000 0.00000 -0.00000 -0.00000 3.14050 D119 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D120 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D121 3.13044 0.00000 0.00000 -0.00000 0.00000 3.13044 D122 0.00140 -0.00000 -0.00000 -0.00000 -0.00000 0.00140 D123 -0.01004 0.00000 0.00000 0.00000 0.00000 -0.01003 D124 -3.13907 -0.00000 -0.00000 0.00000 -0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000001 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=-5.102312D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963051 7.943650 6.660936 2 9 0 -2.017617 10.800386 2.891145 3 9 0 2.343918 9.541027 -0.062684 4 8 0 1.107474 8.410665 4.434439 5 7 0 1.136153 11.165379 5.059622 6 7 0 2.178874 10.894588 5.869953 7 7 0 2.712391 12.542411 4.419254 8 7 0 -0.481838 7.355692 6.489844 9 7 0 3.710782 4.230016 12.044761 10 6 0 3.096935 11.744535 5.450694 11 6 0 1.473319 12.143710 4.199511 12 6 0 -0.086385 10.390968 5.135932 13 6 0 -0.045348 9.171864 4.179310 14 6 0 -1.329318 8.305112 4.363564 15 6 0 -1.300530 7.076315 3.444785 16 6 0 -1.461613 7.858341 5.796296 17 6 0 -2.194844 7.254270 8.033336 18 6 0 -0.875559 7.013302 7.768703 19 6 0 2.937350 4.702973 11.324612 20 6 0 0.107868 6.426480 8.697202 21 6 0 -0.142403 6.376782 10.074664 22 6 0 0.779875 5.809657 10.939797 23 6 0 1.975694 5.289836 10.430408 24 6 0 2.242072 5.342117 9.058076 25 6 0 1.310288 5.908318 8.200776 26 6 0 0.057532 9.665801 2.741241 27 6 0 1.171732 9.358326 1.961512 28 6 0 1.260264 9.850200 0.668261 29 6 0 0.278753 10.647981 0.102639 30 6 0 -0.837665 10.960983 0.871647 31 6 0 -0.925914 10.468058 2.162622 32 1 0 4.074893 11.795187 5.907675 33 1 0 0.791909 12.527197 3.452306 34 1 0 0.984180 7.984356 5.301524 35 1 0 -2.195661 8.924073 4.116267 36 1 0 -2.751499 7.048873 8.935538 37 1 0 -1.056092 6.799217 10.478825 38 1 0 0.585226 5.774254 12.005621 39 1 0 3.171140 4.938434 8.671773 40 1 0 1.505870 5.946597 7.135449 41 1 0 1.964089 8.743459 2.368303 42 1 0 0.391087 11.011755 -0.911540 43 1 0 -1.638642 11.581017 0.486665 44 1 0 -0.933312 11.037670 4.900463 45 1 0 -0.173282 10.049969 6.169147 46 1 0 -0.411210 6.478180 3.653666 47 1 0 -2.187145 6.460170 3.608849 48 1 0 -1.280098 7.382854 2.396574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823495 0.000000 3 F 8.713357 5.416095 0.000000 4 O 4.663106 4.225958 4.799024 0.000000 5 N 5.454100 3.844708 5.507743 2.824911 0.000000 6 N 5.981060 5.147107 6.087327 3.062429 1.348047 7 N 7.640967 5.267138 5.406648 4.432529 2.188793 8 N 2.555657 5.212981 7.462990 2.804206 4.379171 9 N 9.344340 12.640134 13.291552 9.064878 10.174484 10 C 7.254987 5.796667 5.984966 4.013156 2.081592 11 C 6.586387 3.962699 5.069340 3.758279 1.345588 12 C 4.073108 2.989373 5.801239 2.416401 1.449184 13 C 4.022432 2.863791 4.882559 1.404818 2.478911 14 C 2.842121 2.977946 5.883181 2.440107 3.839813 15 C 3.722885 3.832679 5.626646 2.925473 5.026486 16 C 1.734703 4.171890 7.186177 2.959717 4.269376 17 C 1.717227 6.248878 9.559036 5.019424 5.935932 18 C 2.539747 6.279878 8.836574 4.123392 5.350313 19 C 8.189419 11.526209 12.386663 8.035540 9.179166 20 C 3.984812 7.573575 9.562214 4.807011 6.061891 21 C 4.697304 8.642201 10.906881 6.124623 7.050957 22 C 6.072238 9.874925 11.722796 7.013718 7.961604 23 C 6.755949 10.156436 11.327541 6.815058 8.004509 24 C 6.293454 9.271930 10.041388 5.664037 7.149900 25 C 4.977460 7.949809 9.085689 4.526385 6.126488 26 C 5.239630 2.369810 3.620100 2.354711 2.964295 27 C 6.417345 3.621561 2.346225 2.649068 3.586781 28 C 7.575188 4.072907 1.343195 4.034812 4.585756 29 C 7.799612 3.615565 2.348954 4.945387 5.057125 30 C 6.865670 2.344451 3.607177 4.793870 4.634315 31 C 5.545934 1.353885 4.062410 3.678136 3.623670 32 H 8.058188 6.870791 6.612314 4.736137 3.122827 33 H 6.738244 3.345178 4.866323 4.243820 2.134601 34 H 4.174960 4.769774 5.748638 0.974051 3.193825 35 H 2.832923 2.247926 6.200971 3.357905 4.124846 36 H 2.453405 7.151722 10.636828 6.083259 6.861646 37 H 4.418427 8.631730 11.410565 6.619092 7.296373 38 H 6.772164 10.728955 12.764230 8.034065 8.809918 39 H 7.120610 9.731461 9.907517 5.854067 7.480885 40 H 4.917788 7.347676 8.089214 3.677745 5.628626 41 H 6.583547 4.512016 2.586519 2.261296 3.714078 42 H 8.832095 4.506323 2.587884 5.988186 6.019427 43 H 7.287394 2.556273 4.508229 5.759966 5.365089 44 H 4.097812 2.295513 6.132945 3.359039 2.079502 45 H 3.530049 3.835362 6.740255 2.708665 2.046901 46 H 4.207512 4.673697 5.548245 2.578857 5.132336 47 H 3.481088 4.402421 6.595633 3.916701 5.940374 48 H 4.618615 3.531013 4.882536 3.302998 5.218964 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470731 6.433700 0.000000 9 N 9.213659 11.324356 7.629221 0.000000 10 C 1.319479 1.359539 5.757551 10.016313 0.000000 11 C 2.201929 1.320056 5.656269 11.365770 2.088283 12 C 2.433890 3.602149 3.346993 10.005385 3.473434 13 C 3.282258 4.361569 2.971123 10.019765 4.255467 14 C 4.613242 5.856040 2.478041 10.050363 5.709921 15 C 5.706742 6.850644 3.165548 10.352500 6.719646 16 C 4.741030 6.423322 1.301393 8.886041 6.000192 17 C 6.087820 8.068889 2.308039 7.753326 7.405096 18 C 5.291427 7.393459 1.381205 6.860457 6.598367 19 C 8.286416 10.449466 6.488662 1.157800 9.171258 20 C 5.678591 7.904998 2.466499 5.386240 6.910575 21 C 6.593822 8.840163 3.731543 4.830830 7.790198 22 C 7.315534 9.569852 4.876907 3.508051 8.409626 23 C 7.228574 9.448626 5.082841 2.596128 8.229087 24 C 6.402973 8.578117 4.250881 3.509154 7.398308 25 C 5.572258 7.763825 2.869477 4.832730 6.694512 26 C 3.974776 4.258977 4.436163 11.377586 4.571678 27 C 4.318605 4.307264 5.220213 11.593888 4.644867 28 C 5.384440 4.840105 6.568738 12.923477 5.462008 29 C 6.077268 5.305150 7.225929 13.985112 6.143799 30 C 5.838406 5.262065 6.684974 13.814223 6.087915 31 C 4.854476 4.757372 5.348726 12.572540 5.350151 32 H 2.099379 2.151779 6.388414 9.748241 1.080648 33 H 3.230186 2.150226 6.131357 12.296069 3.149486 34 H 3.196851 4.953885 1.989104 8.185393 4.315661 35 H 5.108317 6.105173 3.321277 10.944462 6.143881 36 H 6.963901 8.968271 3.350659 7.705471 8.270282 37 H 6.962670 9.159920 4.068341 5.637023 8.184492 38 H 8.148863 10.386806 5.836383 3.486445 9.215206 39 H 6.656618 8.724381 4.893690 3.488569 7.530197 40 H 5.151411 7.234512 2.520583 5.648860 6.243875 41 H 4.115221 4.381597 4.989545 10.819239 4.448700 42 H 7.014168 6.012381 8.301162 14.995935 6.952452 43 H 6.635089 5.943149 7.431671 14.705207 6.862507 44 H 3.262834 3.973280 4.035706 10.906546 4.128596 45 H 2.517049 4.195414 2.730784 9.136774 3.752605 46 H 5.578989 6.864248 2.969667 9.615379 6.578061 47 H 6.621086 7.852125 3.465569 10.532034 7.696649 48 H 6.030019 6.830243 4.170470 11.310914 6.892773 11 12 13 14 15 11 C 0.000000 12 C 2.526196 0.000000 13 C 3.337459 1.550169 0.000000 14 C 4.755683 2.547985 1.560060 0.000000 15 C 5.826006 3.914211 2.550751 1.534577 0.000000 16 C 5.433962 2.956608 2.519085 1.506594 2.483368 17 C 7.215280 4.762292 4.811550 3.914158 4.678276 18 C 6.676635 4.354642 4.269939 3.670101 4.345208 19 C 10.405528 8.932862 8.939956 8.923903 9.256568 20 C 7.401379 5.332687 5.288852 4.937123 5.476656 21 C 8.389603 6.364582 6.525113 6.143605 6.766528 22 C 9.275374 7.444708 7.595368 7.343217 7.880845 23 C 9.276425 7.635784 7.630923 7.538010 7.919854 24 C 8.393945 6.804104 6.610719 6.600955 6.860504 25 C 7.410588 5.606970 5.353566 5.237971 5.549779 26 C 3.204846 2.506216 1.524007 2.531157 3.007448 27 C 3.585800 3.567373 2.536667 3.624136 3.676921 28 C 4.216077 4.697444 3.806866 4.769539 4.686277 29 C 4.522007 5.053060 4.347782 5.121563 5.140124 30 C 4.220684 4.367318 3.843091 4.414619 4.682513 31 C 3.565536 3.090521 2.553927 3.112108 3.645298 32 H 3.131690 4.459110 5.181261 6.615920 7.564969 33 H 1.081526 2.858229 3.533808 4.812068 5.838705 34 H 4.330580 2.639188 1.931183 2.516928 3.080896 35 H 4.882050 2.764153 2.165461 1.093078 2.160175 36 H 8.138576 5.719217 5.869587 4.950120 5.679299 37 H 8.625040 6.510570 6.806978 6.303871 7.043739 38 H 10.114052 8.304080 8.555263 8.274766 8.862244 39 H 8.648684 7.269372 6.960600 7.081617 7.203317 40 H 6.857478 5.126966 4.641916 4.613484 4.772122 41 H 3.893056 3.818180 2.738816 3.875531 3.820461 42 H 5.345595 6.097973 5.430693 6.173527 6.109568 43 H 4.877104 5.043947 4.688095 5.085035 5.399734 44 H 2.739805 1.091309 2.188556 2.812820 4.236293 45 H 3.312781 1.091497 2.178736 2.764250 4.187536 46 H 5.995634 4.196729 2.768770 2.164384 1.091919 47 H 6.786053 4.711300 3.502285 2.170086 1.092080 48 H 5.787714 4.240021 2.811282 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737538 6.609162 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715905 3.024817 2.502025 3.721409 1.400894 22 C 5.973021 4.402656 3.774264 2.455102 2.421011 23 C 6.315639 5.195993 4.264347 1.438329 2.790114 24 C 5.539664 4.938892 3.764966 2.455423 2.420930 25 C 4.155424 3.758401 2.487088 3.722705 1.400266 26 C 3.861097 6.236581 5.760363 10.324595 6.780059 27 C 4.887742 7.254511 6.588930 10.604591 7.422739 28 C 6.137822 8.539377 7.938892 11.952589 8.804191 29 C 6.574853 8.973957 8.562234 12.974742 9.576888 30 C 5.853876 8.177497 7.947013 12.754525 9.093683 31 C 4.505683 6.812040 6.585288 11.493609 7.752664 32 H 6.794414 8.027949 7.129995 8.996483 7.234761 33 H 5.689540 7.596729 7.198248 11.304627 8.074380 34 H 2.498516 4.254647 3.238603 7.131615 3.837386 35 H 2.120639 4.258130 4.328279 9.804373 5.703437 36 H 3.489110 1.079825 2.209507 6.601054 2.936010 37 H 4.817911 2.735735 2.724553 4.588809 2.160536 38 H 6.862120 5.069348 4.649797 2.672808 3.405717 39 H 6.185194 5.879157 4.636420 2.673509 3.405666 40 H 3.775454 4.026350 2.685158 4.598349 2.150295 41 H 4.926459 7.183802 6.342032 9.873613 6.990631 42 H 7.640129 10.040744 9.640469 14.000271 10.650488 43 H 6.487051 8.716785 8.629855 13.627482 9.850506 44 H 3.345109 5.071535 4.942234 9.817336 6.063197 45 H 2.569445 3.921460 3.503301 8.052652 4.427164 46 H 2.756638 4.792199 4.175584 8.556145 5.070441 47 H 2.695590 4.495191 4.396658 9.427682 5.582075 48 H 3.437607 5.711951 5.399999 10.231251 6.522195 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428475 1.398923 0.000000 25 C 2.416863 2.791650 2.407601 1.387000 0.000000 26 C 8.039695 9.088891 9.052718 7.960456 6.744968 27 C 8.742985 9.662102 9.429802 8.224158 7.130930 28 C 10.124847 11.048132 10.798531 9.574746 8.501748 29 C 10.856417 11.878741 11.758067 10.592765 9.439719 30 C 10.305038 11.424546 11.465026 10.395868 9.157471 31 C 8.941634 10.082124 10.177897 9.157439 7.889938 32 H 8.031718 8.485633 8.196423 7.411233 6.896128 33 H 9.086043 10.059226 10.122977 9.227839 8.162490 34 H 5.161041 6.046584 5.877839 4.761870 3.580774 35 H 6.797577 8.069323 8.395014 7.546215 6.170063 36 H 2.925183 4.245387 5.260722 5.278616 4.282389 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332255 9.136743 8.770701 7.509958 6.517916 42 H 11.935839 12.948636 12.801997 11.617409 10.484479 43 H 11.011472 12.183013 12.309363 11.289504 10.019142 44 H 7.008692 8.169498 8.490006 7.733572 6.498928 45 H 5.361559 6.453515 6.740572 6.028575 4.845799 46 H 6.427421 7.413050 7.282424 6.126842 4.895356 47 H 6.781938 7.935313 8.076669 7.110703 5.798481 48 H 7.826851 8.927772 8.917589 7.806786 6.524808 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540738 5.471640 6.257522 7.030306 7.084540 33 H 3.038505 3.522567 3.890575 3.874925 3.430501 34 H 3.200153 3.616441 5.002472 5.883955 5.639437 35 H 2.741849 4.021303 4.968891 5.020338 4.064568 36 H 7.287543 8.328407 9.606745 10.007803 9.164809 37 H 8.326323 9.168253 10.531912 11.147198 10.472148 38 H 10.062372 10.680529 12.066680 12.865773 12.364958 39 H 8.198400 8.280138 9.582959 10.695555 10.638778 40 H 5.936264 6.206543 7.557974 8.548055 8.358915 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166664 1.083613 44 H 2.743362 3.986081 4.912576 4.963877 4.030681 45 H 3.457080 4.471200 5.688121 6.112649 5.416167 46 H 3.348606 3.696529 4.803852 5.520243 5.293111 47 H 4.008415 4.732344 5.658975 5.992656 5.437894 48 H 2.668313 3.178559 3.940597 4.284064 3.914608 31 32 33 34 35 31 C 0.000000 32 H 6.387078 0.000000 33 H 2.975610 4.164453 0.000000 34 H 4.435080 4.943922 4.908563 0.000000 35 H 2.795152 7.125468 4.727465 3.521263 0.000000 36 H 7.803588 8.848451 8.522536 5.294950 5.201030 37 H 9.090466 8.496008 9.251856 5.689615 6.804100 38 H 11.009086 9.252803 10.899733 7.070265 8.938490 39 H 9.472678 7.447957 9.512776 5.041727 8.089531 40 H 7.147460 6.504869 7.574932 2.790682 5.628691 41 H 3.371744 5.127933 4.106792 3.184375 4.515697 42 H 3.388299 7.790115 4.636849 6.936791 6.027315 43 H 2.134360 7.878941 3.949412 6.557289 4.532508 44 H 2.796478 5.164342 2.700415 3.627721 2.583753 45 H 4.097987 4.600125 3.801247 2.521755 3.093861 46 H 4.290368 7.312745 6.170790 2.632701 3.062786 47 H 4.443584 8.541671 6.760776 3.904561 2.515624 48 H 3.114267 7.776403 5.645533 3.731956 2.484141 36 37 38 39 40 36 H 0.000000 37 H 2.306180 0.000000 38 H 4.709967 2.464869 0.000000 39 H 6.292946 4.959580 4.301173 0.000000 40 H 4.751896 4.297531 4.959422 2.479880 0.000000 41 H 8.260567 8.870295 10.178180 7.461161 5.545998 42 H 11.070015 12.230299 13.939949 11.681345 9.573537 43 H 9.652059 11.092711 13.090089 11.586799 9.265041 44 H 5.958032 7.006974 8.971777 8.262565 6.071557 45 H 4.827702 5.469924 7.274717 6.601218 4.537726 46 H 5.805240 6.863070 8.440590 6.354955 4.010061 47 H 5.388756 6.970711 8.869178 7.527291 5.132157 48 H 6.710784 8.106392 9.919719 8.072598 5.681672 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479975 5.961048 4.502702 0.000000 45 H 4.552114 7.167962 6.064816 1.778415 0.000000 46 H 3.525010 6.483679 6.129880 4.755633 4.375149 47 H 4.897459 6.913619 6.022621 4.918727 4.847415 48 H 3.518067 5.187041 4.626108 4.443805 4.750879 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361370 0.0722603 0.0650451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9195476236 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000003 -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= 39945603. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2429. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1358 255. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2429. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2200 1154. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000002 -0.000003290 -0.000001517 2 9 -0.000001037 -0.000001447 -0.000000341 3 9 0.000001319 0.000003443 0.000001156 4 8 0.000000475 0.000001034 0.000000225 5 7 -0.000002181 0.000000991 0.000001067 6 7 -0.000002374 0.000001502 0.000001505 7 7 -0.000003524 0.000002602 0.000002105 8 7 0.000000616 -0.000001046 -0.000000601 9 7 0.000001243 0.000001189 0.000000190 10 6 -0.000002968 0.000002400 0.000002105 11 6 -0.000002663 0.000001388 0.000001366 12 6 -0.000001599 -0.000000221 0.000000407 13 6 -0.000000002 -0.000000120 0.000000059 14 6 0.000000669 -0.000001232 -0.000000751 15 6 0.000002143 -0.000000952 -0.000001156 16 6 0.000000470 -0.000001767 -0.000000943 17 6 0.000000196 -0.000003139 -0.000001473 18 6 0.000000437 -0.000001757 -0.000000856 19 6 0.000001028 0.000000758 -0.000000108 20 6 0.000000578 -0.000001101 -0.000000731 21 6 0.000000100 -0.000001782 -0.000000825 22 6 0.000000221 -0.000001158 -0.000000616 23 6 0.000000949 0.000000059 -0.000000247 24 6 0.000001419 0.000000724 -0.000000100 25 6 0.000001277 0.000000101 -0.000000305 26 6 0.000000090 0.000000527 0.000000193 27 6 0.000000675 0.000001776 0.000000596 28 6 0.000000839 0.000002211 0.000000727 29 6 0.000000244 0.000001489 0.000000601 30 6 -0.000000366 0.000000233 0.000000235 31 6 -0.000000433 -0.000000157 0.000000002 32 1 -0.000003159 0.000003310 0.000002519 33 1 -0.000002790 0.000000960 0.000001414 34 1 0.000000560 0.000000643 0.000000134 35 1 0.000000194 -0.000001910 -0.000000918 36 1 -0.000000104 -0.000003833 -0.000001701 37 1 -0.000000491 -0.000002712 -0.000001060 38 1 -0.000000171 -0.000001636 -0.000000689 39 1 0.000001943 0.000001669 0.000000142 40 1 0.000001677 0.000000575 -0.000000254 41 1 0.000001070 0.000002393 0.000000742 42 1 0.000000353 0.000001879 0.000000725 43 1 -0.000000751 -0.000000396 0.000000059 44 1 -0.000002069 -0.000001010 0.000000200 45 1 -0.000001709 -0.000000650 0.000000236 46 1 0.000002631 -0.000000151 -0.000000896 47 1 0.000002670 -0.000001788 -0.000001630 48 1 0.000002302 -0.000000603 -0.000000992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003833 RMS 0.000001442 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 0.000000043 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= -3.87D-11 DEPred=-5.10D-11 R= 7.58D-01 Trust test= 7.58D-01 RLast= 8.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04585 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-2.33062289D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21330454D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001044 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 0.00000 0.00000 0.00000 0.00000 3.24509 R3 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 -0.00000 0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 0.00000 0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 -0.00000 0.00000 0.00000 0.00000 2.54744 R8 2.54279 -0.00000 0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 -0.00000 0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 -0.00000 0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R12 2.49454 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 -0.00000 0.00000 0.00000 0.00000 2.45928 R14 2.61010 -0.00000 0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R17 2.04379 -0.00000 0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 0.00000 0.00000 0.00000 0.00000 2.92940 R19 2.06227 -0.00000 0.00000 -0.00000 -0.00000 2.06227 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.94809 -0.00000 0.00000 0.00000 0.00000 2.94809 R22 2.87996 0.00000 0.00000 0.00000 0.00000 2.87996 R23 2.89993 0.00000 0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 0.00000 0.00000 0.00000 0.00000 2.84705 R25 2.06562 0.00000 0.00000 -0.00000 -0.00000 2.06562 R26 2.06343 -0.00000 0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R28 2.06416 -0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58320 -0.00000 0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R31 2.78605 -0.00000 0.00000 -0.00000 -0.00000 2.78605 R32 2.71805 -0.00000 0.00000 -0.00000 -0.00000 2.71805 R33 2.64731 -0.00000 0.00000 -0.00000 -0.00000 2.64731 R34 2.64612 -0.00000 0.00000 0.00000 0.00000 2.64612 R35 2.61895 -0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R37 2.64540 -0.00000 0.00000 -0.00000 -0.00000 2.64540 R38 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 R39 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R40 2.62105 -0.00000 0.00000 -0.00000 -0.00000 2.62105 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63477 -0.00000 0.00000 0.00000 0.00000 2.63477 R44 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R45 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R46 2.04525 -0.00000 0.00000 -0.00000 -0.00000 2.04525 R47 2.61831 0.00000 0.00000 0.00000 0.00000 2.61831 R48 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61670 -0.00000 0.00000 -0.00000 -0.00000 2.61669 R51 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 A1 1.56221 -0.00000 0.00000 -0.00000 -0.00000 1.56221 A2 1.87019 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-4.016850D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963049 7.943659 6.660939 2 9 0 -2.017623 10.800377 2.891135 3 9 0 2.343926 9.541029 -0.062678 4 8 0 1.107473 8.410671 4.434443 5 7 0 1.136147 11.165381 5.059627 6 7 0 2.178861 10.894590 5.869966 7 7 0 2.712392 12.542408 4.419268 8 7 0 -0.481839 7.355692 6.489843 9 7 0 3.710787 4.230010 12.044749 10 6 0 3.096927 11.744534 5.450712 11 6 0 1.473322 12.143709 4.199515 12 6 0 -0.086393 10.390973 5.135929 13 6 0 -0.045351 9.171866 4.179310 14 6 0 -1.329319 8.305112 4.363564 15 6 0 -1.300528 7.076315 3.444785 16 6 0 -1.461614 7.858343 5.796296 17 6 0 -2.194842 7.254278 8.033339 18 6 0 -0.875559 7.013305 7.768703 19 6 0 2.937354 4.702969 11.324603 20 6 0 0.107869 6.426481 8.697201 21 6 0 -0.142394 6.376793 10.074664 22 6 0 0.779885 5.809666 10.939795 23 6 0 1.975697 5.289833 10.430401 24 6 0 2.242068 5.342104 9.058067 25 6 0 1.310283 5.908308 8.200770 26 6 0 0.057532 9.665801 2.741241 27 6 0 1.171735 9.358328 1.961515 28 6 0 1.260269 9.850200 0.668263 29 6 0 0.278756 10.647975 0.102637 30 6 0 -0.837666 10.960975 0.871640 31 6 0 -0.925916 10.468053 2.162617 32 1 0 4.074882 11.795185 5.907702 33 1 0 0.791918 12.527196 3.452304 34 1 0 0.984178 7.984362 5.301528 35 1 0 -2.195664 8.924071 4.116265 36 1 0 -2.751495 7.048883 8.935543 37 1 0 -1.056077 6.799238 10.478828 38 1 0 0.585242 5.774271 12.005621 39 1 0 3.171130 4.938412 8.671762 40 1 0 1.505858 5.946578 7.135442 41 1 0 1.964093 8.743466 2.368310 42 1 0 0.391091 11.011746 -0.911544 43 1 0 -1.638644 11.581004 0.486655 44 1 0 -0.933317 11.037676 4.900453 45 1 0 -0.173298 10.049977 6.169145 46 1 0 -0.411206 6.478182 3.653667 47 1 0 -2.187141 6.460167 3.608850 48 1 0 -1.280097 7.382853 2.396574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823494 0.000000 3 F 8.713358 5.416095 0.000000 4 O 4.663103 4.225958 4.799024 0.000000 5 N 5.454090 3.844717 5.507745 2.824908 0.000000 6 N 5.981043 5.147115 6.087334 3.062426 1.348047 7 N 7.640957 5.267154 5.406652 4.432522 2.188793 8 N 2.555657 5.212982 7.462987 2.804204 4.379170 9 N 9.344340 12.640137 13.291540 9.064873 10.174481 10 C 7.254971 5.796679 5.984974 4.013150 2.081592 11 C 6.586381 3.962713 5.069338 3.758273 1.345587 12 C 4.073101 2.989374 5.801238 2.416401 1.449184 13 C 4.022430 2.863791 4.882559 1.404818 2.478910 14 C 2.842122 2.977945 5.883183 2.440107 3.839813 15 C 3.722890 3.832675 5.626648 2.925474 5.026486 16 C 1.734703 4.171891 7.186177 2.959715 4.269373 17 C 1.717227 6.248878 9.559034 5.019420 5.935922 18 C 2.539747 6.279880 8.836572 4.123388 5.350307 19 C 8.189419 11.526212 12.386652 8.035535 9.179163 20 C 3.984812 7.573578 9.562209 4.807007 6.061886 21 C 4.697305 8.642202 10.906873 6.124615 7.050945 22 C 6.072239 9.874926 11.722786 7.013711 7.961594 23 C 6.755949 10.156438 11.327532 6.815054 8.004506 24 C 6.293453 9.271934 10.041382 5.664036 7.149905 25 C 4.977459 7.949813 9.085685 4.526386 6.126494 26 C 5.239629 2.369810 3.620101 2.354711 2.964299 27 C 6.417345 3.621561 2.346225 2.649067 3.586782 28 C 7.575189 4.072907 1.343195 4.034812 4.585759 29 C 7.799613 3.615565 2.348954 4.945387 5.057132 30 C 6.865671 2.344451 3.607177 4.793869 4.634324 31 C 5.545934 1.353885 4.062410 3.678136 3.623677 32 H 8.058169 6.870803 6.612327 4.736132 3.122827 33 H 6.738244 3.345196 4.866315 4.243814 2.134601 34 H 4.174956 4.769774 5.748637 0.974051 3.193821 35 H 2.832923 2.247925 6.200974 3.357905 4.124847 36 H 2.453406 7.151723 10.636827 6.083255 6.861635 37 H 4.418429 8.631730 11.410556 6.619082 7.296355 38 H 6.772166 10.728956 12.764218 8.034056 8.809903 39 H 7.120608 9.731466 9.907512 5.854070 7.480897 40 H 4.917786 7.347681 8.089213 3.677752 5.628641 41 H 6.583547 4.512016 2.586519 2.261296 3.714075 42 H 8.832096 4.506323 2.587884 5.988186 6.019434 43 H 7.287395 2.556273 4.508229 5.759966 5.365099 44 H 4.097812 2.295514 6.132939 3.359039 2.079502 45 H 3.530035 3.835359 6.740257 2.708669 2.046901 46 H 4.207519 4.673692 5.548243 2.578858 5.132334 47 H 3.481096 4.402417 6.595635 3.916701 5.940374 48 H 4.618619 3.531007 4.882539 3.303000 5.218966 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470724 6.433694 0.000000 9 N 9.213651 11.324342 7.629219 0.000000 10 C 1.319479 1.359539 5.757542 10.016297 0.000000 11 C 2.201929 1.320056 5.656268 11.365764 2.088284 12 C 2.433889 3.602149 3.346998 10.005390 3.473434 13 C 3.282258 4.361569 2.971124 10.019763 4.255466 14 C 4.613239 5.856041 2.478041 10.050360 5.709918 15 C 5.706740 6.850644 3.165546 10.352493 6.719645 16 C 4.741021 6.423317 1.301393 8.886039 6.000184 17 C 6.087802 8.068877 2.308039 7.753326 7.405078 18 C 5.291413 7.393449 1.381204 6.860457 6.598352 19 C 8.286407 10.449453 6.488661 1.157800 9.171243 20 C 5.678579 7.904986 2.466499 5.386240 6.910560 21 C 6.593799 8.840142 3.731542 4.830830 7.790171 22 C 7.315514 9.569831 4.876906 3.508051 8.409599 23 C 7.228564 9.448613 5.082840 2.596128 8.229072 24 C 6.402975 8.578115 4.250880 3.509153 7.398304 25 C 5.572260 7.763824 2.869476 4.832730 6.694509 26 C 3.974781 4.258982 4.436163 11.377582 4.571684 27 C 4.318610 4.307266 5.220212 11.593880 4.644872 28 C 5.384448 4.840113 6.568737 12.923467 5.462018 29 C 6.077278 5.305165 7.225928 13.985105 6.143813 30 C 5.838417 5.262082 6.684975 13.814220 6.087930 31 C 4.854484 4.757385 5.348727 12.572539 5.350163 32 H 2.099379 2.151779 6.388403 9.748220 1.080648 33 H 3.230186 2.150226 6.131358 12.296065 3.149486 34 H 3.196845 4.953877 1.989102 8.185389 4.315653 35 H 5.108315 6.105177 3.321277 10.944461 6.143881 36 H 6.963881 8.968256 3.350659 7.705472 8.270261 37 H 6.962639 9.159893 4.068340 5.637024 8.184458 38 H 8.148837 10.386780 5.836382 3.486446 9.215173 39 H 6.656629 8.724386 4.893689 3.488568 7.530203 40 H 5.151425 7.234521 2.520583 5.648860 6.243885 41 H 4.115222 4.381592 4.989543 10.819229 4.448699 42 H 7.014180 6.012397 8.301161 14.995928 6.952469 43 H 6.635100 5.943170 7.431671 14.705206 6.862525 44 H 3.262834 3.973280 4.035716 10.906557 4.128596 45 H 2.517048 4.195413 2.730791 9.136786 3.752604 46 H 5.578986 6.864244 2.969664 9.615371 6.578056 47 H 6.621082 7.852125 3.465565 10.532025 7.696647 48 H 6.030020 6.830247 4.170468 11.310907 6.892776 11 12 13 14 15 11 C 0.000000 12 C 2.526196 0.000000 13 C 3.337458 1.550169 0.000000 14 C 4.755685 2.547985 1.560060 0.000000 15 C 5.826006 3.914211 2.550751 1.534577 0.000000 16 C 5.433960 2.956608 2.519085 1.506594 2.483368 17 C 7.215273 4.762289 4.811548 3.914158 4.678279 18 C 6.676630 4.354644 4.269938 3.670100 4.345208 19 C 10.405522 8.932867 8.939954 8.923901 9.256562 20 C 7.401374 5.332691 5.288852 4.937122 5.476654 21 C 8.389590 6.364580 6.525109 6.143604 6.766527 22 C 9.275361 7.444708 7.595365 7.343215 7.880843 23 C 9.276419 7.635790 7.630922 7.538008 7.919849 24 C 8.393946 6.804115 6.610722 6.600954 6.860496 25 C 7.410591 5.606982 5.353569 5.237970 5.549772 26 C 3.204849 2.506216 1.524008 2.531158 3.007448 27 C 3.585798 3.567372 2.536667 3.624137 3.676923 28 C 4.216079 4.697443 3.806866 4.769540 4.686277 29 C 4.522015 5.053060 4.347782 5.121563 5.140122 30 C 4.220697 4.367319 3.843092 4.414619 4.682510 31 C 3.565547 3.090522 2.553927 3.112107 3.645295 32 H 3.131690 4.459109 5.181261 6.615917 7.564967 33 H 1.081526 2.858229 3.533807 4.812072 5.838707 34 H 4.330573 2.639190 1.931184 2.516928 3.080897 35 H 4.882055 2.764152 2.165461 1.093078 2.160175 36 H 8.138568 5.719213 5.869585 4.950120 5.679302 37 H 8.625022 6.510562 6.806971 6.303870 7.043740 38 H 10.114035 8.304077 8.555258 8.274765 8.862243 39 H 8.648691 7.269387 6.960604 7.081616 7.203307 40 H 6.857489 5.126983 4.641923 4.613483 4.772112 41 H 3.893048 3.818178 2.738816 3.875533 3.820464 42 H 5.345604 6.097973 5.430693 6.173527 6.109566 43 H 4.877121 5.043948 4.688095 5.085034 5.399730 44 H 2.739806 1.091309 2.188556 2.812823 4.236295 45 H 3.312780 1.091497 2.178737 2.764247 4.187535 46 H 5.995631 4.196729 2.768769 2.164384 1.091919 47 H 6.786054 4.711300 3.502286 2.170086 1.092080 48 H 5.787717 4.240021 2.811283 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737537 6.609163 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715905 3.024819 2.502026 3.721409 1.400894 22 C 5.973021 4.402658 3.774264 2.455102 2.421011 23 C 6.315638 5.195994 4.264347 1.438329 2.790114 24 C 5.539663 4.938891 3.764966 2.455422 2.420930 25 C 4.155424 3.758400 2.487088 3.722705 1.400266 26 C 3.861097 6.236580 5.760362 10.324591 6.780058 27 C 4.887742 7.254510 6.588928 10.604584 7.422735 28 C 6.137822 8.539376 7.938890 11.952580 8.804187 29 C 6.574853 8.973957 8.562233 12.974736 9.576886 30 C 5.853877 8.177497 7.947013 12.754523 9.093683 31 C 4.505683 6.812041 6.585288 11.493608 7.752664 32 H 6.794404 8.027927 7.129976 8.996462 7.234741 33 H 5.689543 7.596728 7.198248 11.304624 8.074378 34 H 2.498515 4.254643 3.238599 7.131611 3.837382 35 H 2.120639 4.258131 4.328280 9.804372 5.703437 36 H 3.489110 1.079825 2.209506 6.601054 2.936010 37 H 4.817911 2.735738 2.724553 4.588809 2.160536 38 H 6.862120 5.069350 4.649797 2.672808 3.405716 39 H 6.185193 5.879156 4.636419 2.673509 3.405666 40 H 3.775453 4.026348 2.685157 4.598349 2.150295 41 H 4.926459 7.183799 6.342028 9.873603 6.990626 42 H 7.640130 10.040744 9.640467 14.000265 10.650485 43 H 6.487052 8.716786 8.629855 13.627481 9.850507 44 H 3.345115 5.071540 4.942242 9.817348 6.063207 45 H 2.569443 3.921453 3.503303 8.052664 4.427171 46 H 2.756639 4.792203 4.175584 8.556138 5.070438 47 H 2.695590 4.495195 4.396656 9.427674 5.582072 48 H 3.437608 5.711953 5.399999 10.231245 6.522192 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428475 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039691 9.088887 9.052715 7.960456 6.744969 27 C 8.742978 9.662094 9.429796 8.224155 7.130929 28 C 10.124840 11.048124 10.798524 9.574742 8.501746 29 C 10.856412 11.878736 11.758062 10.592762 9.439718 30 C 10.305036 11.424544 11.465024 10.395868 9.157471 31 C 8.941633 10.082122 10.177896 9.157440 7.889940 32 H 8.031685 8.485600 8.196401 7.411226 6.896122 33 H 9.086035 10.059218 10.122974 9.227842 8.162495 34 H 5.161034 6.046577 5.877835 4.761870 3.580775 35 H 6.797577 8.069323 8.395014 7.546215 6.170063 36 H 2.925185 4.245390 5.260723 5.278615 4.282387 37 H 1.084723 2.136001 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332246 9.136733 8.770692 7.509953 6.517913 42 H 11.935834 12.948630 12.801991 11.617405 10.484477 43 H 11.011471 12.183012 12.309362 11.289505 10.019144 44 H 7.008698 8.169505 8.490017 7.733587 6.498943 45 H 5.361558 6.453518 6.740583 6.028593 4.845817 46 H 6.427421 7.413047 7.282418 6.126833 4.895348 47 H 6.781939 7.935311 8.076662 7.110691 5.798470 48 H 7.826850 8.927769 8.917584 7.806779 6.524802 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540745 5.471647 6.257534 7.030323 7.084557 33 H 3.038506 3.522561 3.890571 3.874929 3.430513 34 H 3.200153 3.616441 5.002471 5.883955 5.639437 35 H 2.741851 4.021306 4.968894 5.020340 4.064570 36 H 7.287542 8.328405 9.606745 10.007803 9.164809 37 H 8.326317 9.168244 10.531904 11.147193 10.472145 38 H 10.062366 10.680519 12.066670 12.865767 12.364954 39 H 8.198401 8.280136 9.582956 10.695553 10.638779 40 H 5.936268 6.206545 7.557975 8.548056 8.358917 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166665 1.083613 44 H 2.743359 3.986076 4.912571 4.963872 4.030678 45 H 3.457080 4.471201 5.688122 6.112649 5.416167 46 H 3.348604 3.696528 4.803849 5.520239 5.293106 47 H 4.008415 4.732346 5.658976 5.992655 5.437892 48 H 2.668314 3.178562 3.940599 4.284063 3.914604 31 32 33 34 35 31 C 0.000000 32 H 6.387090 0.000000 33 H 2.975621 4.164453 0.000000 34 H 4.435081 4.943913 4.908557 0.000000 35 H 2.795153 7.125467 4.727473 3.521263 0.000000 36 H 7.803588 8.848425 8.522535 5.294945 5.201030 37 H 9.090463 8.495965 9.251845 5.689604 6.804100 38 H 11.009083 9.252762 10.899722 7.070255 8.938490 39 H 9.472681 7.447962 9.512782 5.041730 8.089530 40 H 7.147464 6.504878 7.574942 2.790690 5.628690 41 H 3.371744 5.127935 4.106781 3.184374 4.515700 42 H 3.388299 7.790135 4.636854 6.936791 6.027317 43 H 2.134360 7.878960 3.949429 6.557289 4.532509 44 H 2.796475 5.164342 2.700415 3.627724 2.583756 45 H 4.097986 4.600124 3.801247 2.521761 3.093856 46 H 4.290364 7.312741 6.170788 2.632702 3.062786 47 H 4.443583 8.541667 6.760780 3.904561 2.515625 48 H 3.114264 7.776406 5.645536 3.731958 2.484140 36 37 38 39 40 36 H 0.000000 37 H 2.306186 0.000000 38 H 4.709971 2.464870 0.000000 39 H 6.292944 4.959580 4.301173 0.000000 40 H 4.751894 4.297530 4.959422 2.479881 0.000000 41 H 8.260565 8.870285 10.178168 7.461158 5.546000 42 H 11.070016 12.230294 13.939941 11.681342 9.573537 43 H 9.652060 11.092709 13.090088 11.586800 9.265043 44 H 5.958036 7.006975 8.971782 8.262583 6.071576 45 H 4.827693 5.469915 7.274716 6.601241 4.537750 46 H 5.805244 6.863072 8.440588 6.354943 4.010049 47 H 5.388760 6.970715 8.869178 7.527276 5.132141 48 H 6.710787 8.106393 9.919718 8.072589 5.681663 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529593 0.000000 44 H 4.479970 5.961043 4.502700 0.000000 45 H 4.552116 7.167962 6.064815 1.778415 0.000000 46 H 3.525010 6.483674 6.129875 4.755634 4.375151 47 H 4.897463 6.913618 6.022618 4.918730 4.847413 48 H 3.518073 5.187040 4.626102 4.443804 4.750878 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361368 0.0722603 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9197217377 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000002 0.000003 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39945603. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 765. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1278 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 765. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2820 1528. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 -0.000000020 -0.000003429 -0.000001515 2 9 -0.000001028 -0.000001377 -0.000000312 3 9 0.000001324 0.000003434 0.000001141 4 8 0.000000505 0.000001086 0.000000177 5 7 -0.000002289 0.000000660 0.000001141 6 7 -0.000002449 0.000001628 0.000001387 7 7 -0.000003059 0.000002397 0.000002081 8 7 0.000000616 -0.000000926 -0.000000682 9 7 0.000001219 0.000001218 0.000000197 10 6 -0.000002991 0.000002670 0.000002037 11 6 -0.000002786 0.000001493 0.000001694 12 6 -0.000001595 -0.000000210 0.000000383 13 6 -0.000000038 -0.000000139 0.000000034 14 6 0.000000677 -0.000001158 -0.000000740 15 6 0.000002108 -0.000000922 -0.000001103 16 6 0.000000607 -0.000001799 -0.000000949 17 6 0.000000107 -0.000003062 -0.000001422 18 6 0.000000377 -0.000001817 -0.000000910 19 6 0.000000968 0.000000782 -0.000000199 20 6 0.000000605 -0.000001124 -0.000000751 21 6 0.000000066 -0.000001818 -0.000000728 22 6 0.000000312 -0.000001227 -0.000000645 23 6 0.000000974 0.000000038 -0.000000169 24 6 0.000001445 0.000000729 0.000000038 25 6 0.000001318 0.000000131 -0.000000364 26 6 0.000000068 0.000000515 0.000000224 27 6 0.000000659 0.000001766 0.000000613 28 6 0.000000776 0.000002245 0.000000693 29 6 0.000000287 0.000001483 0.000000610 30 6 -0.000000337 0.000000249 0.000000236 31 6 -0.000000422 -0.000000226 -0.000000033 32 1 -0.000003216 0.000003298 0.000002460 33 1 -0.000002888 0.000001006 0.000001297 34 1 0.000000516 0.000000622 0.000000143 35 1 0.000000218 -0.000001913 -0.000000916 36 1 -0.000000107 -0.000003818 -0.000001706 37 1 -0.000000524 -0.000002748 -0.000001078 38 1 -0.000000206 -0.000001668 -0.000000717 39 1 0.000001960 0.000001722 0.000000132 40 1 0.000001693 0.000000613 -0.000000260 41 1 0.000001081 0.000002368 0.000000741 42 1 0.000000347 0.000001883 0.000000744 43 1 -0.000000746 -0.000000378 0.000000062 44 1 -0.000002076 -0.000001035 0.000000221 45 1 -0.000001680 -0.000000671 0.000000222 46 1 0.000002656 -0.000000170 -0.000000881 47 1 0.000002667 -0.000001802 -0.000001641 48 1 0.000002302 -0.000000600 -0.000000988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003818 RMS 0.000001445 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 0.000000060 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= -1.46D-11 DEPred=-4.02D-12 R= 3.62D+00 Trust test= 3.62D+00 RLast= 3.10D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04585 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-8.62138876D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21330454D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003579 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 0.00000 0.00000 3.27811 R2 3.24509 -0.00000 0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R4 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 -0.00000 0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 0.00000 0.00000 0.00000 0.00000 1.84069 R7 2.54744 -0.00000 0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 0.00000 0.00000 0.00000 0.00000 2.54279 R9 2.73856 -0.00000 0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R11 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 0.00000 0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 -0.00000 0.00000 -0.00000 -0.00000 2.45928 R14 2.61010 0.00000 0.00000 0.00000 0.00000 2.61010 R15 2.18792 0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 R17 2.04379 0.00000 0.00000 0.00000 0.00000 2.04379 R18 2.92940 0.00000 0.00000 0.00000 0.00000 2.92940 R19 2.06227 -0.00000 0.00000 -0.00000 -0.00000 2.06227 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.94809 -0.00000 0.00000 -0.00000 -0.00000 2.94808 R22 2.87996 0.00000 0.00000 0.00000 0.00000 2.87996 R23 2.89993 0.00000 0.00000 0.00000 0.00000 2.89993 R24 2.84705 0.00000 0.00000 0.00000 0.00000 2.84705 R25 2.06562 -0.00000 0.00000 0.00000 0.00000 2.06562 R26 2.06343 0.00000 0.00000 0.00000 0.00000 2.06343 R27 2.06373 0.00000 0.00000 -0.00000 -0.00000 2.06373 R28 2.06416 -0.00000 0.00000 -0.00000 -0.00000 2.06416 R29 2.58320 0.00000 0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R31 2.78605 0.00000 0.00000 0.00000 0.00000 2.78605 R32 2.71805 -0.00000 0.00000 -0.00000 -0.00000 2.71805 R33 2.64731 0.00000 0.00000 0.00000 0.00000 2.64731 R34 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R35 2.61895 -0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04983 0.00000 0.00000 -0.00000 -0.00000 2.04983 R37 2.64540 -0.00000 0.00000 0.00000 0.00000 2.64540 R38 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 R39 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R40 2.62105 0.00000 0.00000 0.00000 0.00000 2.62105 R41 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63477 -0.00000 0.00000 -0.00000 -0.00000 2.63477 R44 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R45 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R46 2.04525 0.00000 0.00000 0.00000 0.00000 2.04525 R47 2.61831 -0.00000 0.00000 -0.00000 -0.00000 2.61831 R48 2.62919 -0.00000 0.00000 0.00000 0.00000 2.62919 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61669 -0.00000 0.00000 -0.00000 -0.00000 2.61669 R51 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 A1 1.56221 0.00000 0.00000 0.00000 0.00000 1.56221 A2 1.87019 -0.00000 0.00000 -0.00000 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D103 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D104 3.13583 0.00000 0.00000 -0.00000 -0.00000 3.13583 D105 -0.02049 0.00000 0.00000 -0.00000 -0.00000 -0.02050 D106 3.10838 -0.00000 0.00000 -0.00000 -0.00000 3.10838 D107 -3.13041 0.00000 0.00000 0.00000 0.00000 -3.13041 D108 -0.00154 -0.00000 0.00000 -0.00000 -0.00000 -0.00154 D109 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D110 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D111 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D112 -3.13437 -0.00000 0.00000 0.00000 0.00000 -3.13437 D113 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D114 -0.00006 -0.00000 0.00000 0.00000 0.00000 -0.00006 D115 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D116 3.13938 -0.00000 0.00000 -0.00000 -0.00000 3.13938 D117 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D118 3.14050 -0.00000 0.00000 0.00000 0.00000 3.14050 D119 -3.14066 -0.00000 0.00000 0.00000 0.00000 -3.14066 D120 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D121 3.13044 -0.00000 0.00000 -0.00000 -0.00000 3.13044 D122 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D123 -0.01003 -0.00000 0.00000 -0.00000 -0.00000 -0.01003 D124 -3.13907 0.00000 0.00000 0.00000 0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.827394D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963066 7.943617 6.660928 2 9 0 -2.017613 10.800399 2.891147 3 9 0 2.343910 9.541012 -0.062687 4 8 0 1.107464 8.410654 4.434434 5 7 0 1.136168 11.165364 5.059626 6 7 0 2.178882 10.894565 5.869962 7 7 0 2.712421 12.542380 4.419262 8 7 0 -0.481843 7.355703 6.489847 9 7 0 3.710801 4.230062 12.044766 10 6 0 3.096952 11.744503 5.450706 11 6 0 1.473346 12.143691 4.199515 12 6 0 -0.086379 10.390966 5.135933 13 6 0 -0.045353 9.171862 4.179309 14 6 0 -1.329329 8.305121 4.363566 15 6 0 -1.300559 7.076330 3.444778 16 6 0 -1.461621 7.858340 5.796296 17 6 0 -2.194856 7.254238 8.033326 18 6 0 -0.875566 7.013294 7.768700 19 6 0 2.937365 4.703010 11.324614 20 6 0 0.107867 6.426484 8.697201 21 6 0 -0.142419 6.376753 10.074658 22 6 0 0.779864 5.809638 10.939793 23 6 0 1.975705 5.289861 10.430409 24 6 0 2.242099 5.342175 9.058082 25 6 0 1.310309 5.908366 8.200781 26 6 0 0.057528 9.665800 2.741241 27 6 0 1.171724 9.358317 1.961510 28 6 0 1.260259 9.850192 0.668259 29 6 0 0.278753 10.647980 0.102639 30 6 0 -0.837662 10.960990 0.871648 31 6 0 -0.925913 10.468064 2.162623 32 1 0 4.074909 11.795147 5.907692 33 1 0 0.791943 12.527183 3.452306 34 1 0 0.984170 7.984349 5.301521 35 1 0 -2.195668 8.924093 4.116279 36 1 0 -2.751514 7.048825 8.935524 37 1 0 -1.056126 6.799153 10.478816 38 1 0 0.585202 5.774210 12.005614 39 1 0 3.171182 4.938526 8.671783 40 1 0 1.505904 5.946668 7.135457 41 1 0 1.964077 8.743445 2.368299 42 1 0 0.391089 11.011754 -0.911540 43 1 0 -1.638635 11.581030 0.486668 44 1 0 -0.933299 11.037677 4.900464 45 1 0 -0.173280 10.049967 6.169148 46 1 0 -0.411239 6.478190 3.653645 47 1 0 -2.187175 6.460187 3.608850 48 1 0 -1.280140 7.382875 2.396569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823518 0.000000 3 F 8.713361 5.416095 0.000000 4 O 4.663112 4.225959 4.799022 0.000000 5 N 5.454130 3.844715 5.507745 2.824910 0.000000 6 N 5.981083 5.147114 6.087337 3.062432 1.348047 7 N 7.640997 5.267149 5.406652 4.432525 2.188793 8 N 2.555656 5.212980 7.462986 2.804200 4.379156 9 N 9.344340 12.640126 13.291538 9.064869 10.174444 10 C 7.255012 5.796676 5.984977 4.013157 2.081592 11 C 6.586421 3.962709 5.069338 3.758275 1.345588 12 C 4.073139 2.989375 5.801239 2.416402 1.449184 13 C 4.022445 2.863792 4.882559 1.404818 2.478911 14 C 2.842121 2.977946 5.883182 2.440106 3.839813 15 C 3.722866 3.832671 5.626645 2.925477 5.026487 16 C 1.734704 4.171897 7.186176 2.959715 4.269378 17 C 1.717227 6.248895 9.559036 5.019427 5.935952 18 C 2.539747 6.279885 8.836572 4.123390 5.350311 19 C 8.189419 11.526202 12.386650 8.035530 9.179129 20 C 3.984813 7.573576 9.562207 4.807005 6.061875 21 C 4.697304 8.642212 10.906885 6.124629 7.050966 22 C 6.072238 9.874931 11.722796 7.013722 7.961602 23 C 6.755950 10.156431 11.327530 6.815050 8.004478 24 C 6.293455 9.271916 10.041365 5.664016 7.149843 25 C 4.977462 7.949797 9.085667 4.526362 6.126435 26 C 5.239642 2.369810 3.620100 2.354710 2.964298 27 C 6.417351 3.621561 2.346225 2.649066 3.586782 28 C 7.575195 4.072908 1.343195 4.034810 4.585759 29 C 7.799623 3.615565 2.348954 4.945386 5.057130 30 C 6.865686 2.344451 3.607177 4.793869 4.634321 31 C 5.545951 1.353885 4.062410 3.678136 3.623676 32 H 8.058210 6.870800 6.612330 4.736139 3.122827 33 H 6.738281 3.345189 4.866312 4.243812 2.134601 34 H 4.174963 4.769774 5.748637 0.974052 3.193817 35 H 2.832926 2.247927 6.200977 3.357904 4.124843 36 H 2.453405 7.151741 10.636829 6.083263 6.861672 37 H 4.418426 8.631752 11.410580 6.619109 7.296408 38 H 6.772163 10.728966 12.764237 8.034074 8.809929 39 H 7.120611 9.731439 9.907483 5.854035 7.480807 40 H 4.917791 7.347655 8.089180 3.677703 5.628549 41 H 6.583549 4.512016 2.586519 2.261294 3.714077 42 H 8.832106 4.506323 2.587884 5.988185 6.019432 43 H 7.287412 2.556273 4.508229 5.759966 5.365096 44 H 4.097852 2.295516 6.132942 3.359040 2.079502 45 H 3.530080 3.835362 6.740256 2.708668 2.046900 46 H 4.207499 4.673685 5.548229 2.578857 5.132333 47 H 3.481056 4.402418 6.595634 3.916702 5.940374 48 H 4.618595 3.530997 4.882544 3.303010 5.218968 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470711 6.433682 0.000000 9 N 9.213608 11.324296 7.629221 0.000000 10 C 1.319479 1.359539 5.757530 10.016250 0.000000 11 C 2.201929 1.320056 5.656255 11.365724 2.088283 12 C 2.433889 3.602149 3.346983 10.005363 3.473434 13 C 3.282261 4.361570 2.971118 10.019754 4.255469 14 C 4.613241 5.856040 2.478043 10.050365 5.709920 15 C 5.706746 6.850645 3.165563 10.352524 6.719650 16 C 4.741028 6.423323 1.301393 8.886041 6.000191 17 C 6.087834 8.068908 2.308038 7.753326 7.405110 18 C 5.291419 7.393454 1.381205 6.860457 6.598358 19 C 8.286367 10.449412 6.488662 1.157800 9.171199 20 C 5.678568 7.904976 2.466499 5.386240 6.910549 21 C 6.593826 8.840168 3.731544 4.830829 7.790200 22 C 7.315525 9.569843 4.876909 3.508050 8.409613 23 C 7.228531 9.448580 5.082841 2.596128 8.229037 24 C 6.402901 8.578042 4.250880 3.509154 7.398226 25 C 5.572192 7.763758 2.869475 4.832730 6.694439 26 C 3.974783 4.258982 4.436160 11.377575 4.571686 27 C 4.318614 4.307267 5.220209 11.593876 4.644877 28 C 5.384450 4.840112 6.568735 12.923464 5.462020 29 C 6.077278 5.305160 7.225927 13.985100 6.143812 30 C 5.838415 5.262077 6.684973 13.814212 6.087927 31 C 4.854484 4.757382 5.348724 12.572530 5.350162 32 H 2.099379 2.151779 6.388392 9.748167 1.080648 33 H 3.230186 2.150226 6.131345 12.296028 3.149486 34 H 3.196845 4.953875 1.989097 8.185385 4.315653 35 H 5.108312 6.105173 3.321275 10.944460 6.143878 36 H 6.963921 8.968297 3.350659 7.705473 8.270303 37 H 6.962702 9.159956 4.068344 5.637022 8.184525 38 H 8.148869 10.386814 5.836385 3.486444 9.215211 39 H 6.656520 8.724276 4.893688 3.488570 7.530085 40 H 5.151316 7.234418 2.520581 5.648860 6.243774 41 H 4.115228 4.381595 4.989540 10.819227 4.448706 42 H 7.014179 6.012392 8.301159 14.995922 6.952467 43 H 6.635098 5.943163 7.431670 14.705197 6.862520 44 H 3.262833 3.973281 4.035701 10.906527 4.128595 45 H 2.517047 4.195413 2.730772 9.136753 3.752603 46 H 5.578992 6.864242 2.969689 9.615414 6.578061 47 H 6.621087 7.852126 3.465581 10.532058 7.696651 48 H 6.030029 6.830250 4.170484 11.310942 6.892785 11 12 13 14 15 11 C 0.000000 12 C 2.526196 0.000000 13 C 3.337458 1.550170 0.000000 14 C 4.755683 2.547984 1.560059 0.000000 15 C 5.826005 3.914211 2.550751 1.534577 0.000000 16 C 5.433965 2.956614 2.519087 1.506595 2.483368 17 C 7.215302 4.762314 4.811559 3.914158 4.678268 18 C 6.676634 4.354646 4.269940 3.670102 4.345215 19 C 10.405486 8.932841 8.939946 8.923904 9.256591 20 C 7.401363 5.332681 5.288849 4.937124 5.476669 21 C 8.389612 6.364594 6.525120 6.143609 6.766535 22 C 9.275370 7.444712 7.595371 7.343220 7.880857 23 C 9.276389 7.635767 7.630914 7.538012 7.919875 24 C 8.393883 6.804069 6.610700 6.600956 6.860531 25 C 7.410533 5.606936 5.353546 5.237971 5.549805 26 C 3.204848 2.506217 1.524008 2.531158 3.007444 27 C 3.585799 3.567373 2.536667 3.624137 3.676920 28 C 4.216078 4.697444 3.806866 4.769540 4.686274 29 C 4.522012 5.053060 4.347782 5.121564 5.140118 30 C 4.220692 4.367319 3.843092 4.414620 4.682506 31 C 3.565543 3.090523 2.553928 3.112108 3.645291 32 H 3.131690 4.459109 5.181264 6.615920 7.564975 33 H 1.081526 2.858229 3.533805 4.812068 5.838701 34 H 4.330570 2.639185 1.931182 2.516929 3.080906 35 H 4.882050 2.764148 2.165460 1.093078 2.160176 36 H 8.138605 5.719244 5.869597 4.950120 5.679288 37 H 8.625077 6.510602 6.806996 6.303876 7.043739 38 H 10.114063 8.304094 8.555272 8.274770 8.862252 39 H 8.648597 7.269322 6.960571 7.081617 7.203351 40 H 6.857398 5.126914 4.641883 4.613483 4.772157 41 H 3.893051 3.818179 2.738815 3.875531 3.820462 42 H 5.345601 6.097973 5.430693 6.173528 6.109562 43 H 4.877115 5.043948 4.688095 5.085036 5.399725 44 H 2.739807 1.091309 2.188556 2.812821 4.236292 45 H 3.312781 1.091497 2.178736 2.764247 4.187537 46 H 5.995627 4.196728 2.768766 2.164383 1.091919 47 H 6.786054 4.711300 3.502286 2.170087 1.092080 48 H 5.787717 4.240022 2.811286 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430408 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737538 6.609163 5.702665 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715907 3.024816 2.502026 3.721408 1.400894 22 C 5.973022 4.402656 3.774264 2.455101 2.421011 23 C 6.315639 5.195995 4.264348 1.438328 2.790114 24 C 5.539664 4.938894 3.764967 2.455422 2.420930 25 C 4.155424 3.758404 2.487089 3.722705 1.400266 26 C 3.861099 6.236589 5.760364 10.324584 6.780056 27 C 4.887742 7.254514 6.588929 10.604579 7.422733 28 C 6.137823 8.539381 7.938892 11.952576 8.804186 29 C 6.574855 8.973964 8.562236 12.974730 9.576885 30 C 5.853880 8.177508 7.947016 12.754515 9.093682 31 C 4.505687 6.812052 6.585291 11.493600 7.752663 32 H 6.794411 8.027960 7.129984 8.996414 7.234730 33 H 5.689546 7.596754 7.198250 11.304590 8.074368 34 H 2.498514 4.254648 3.238601 7.131606 3.837381 35 H 2.120639 4.258131 4.328279 9.804370 5.703435 36 H 3.489110 1.079825 2.209507 6.601056 2.936012 37 H 4.817914 2.735732 2.724553 4.588808 2.160536 38 H 6.862122 5.069346 4.649797 2.672808 3.405717 39 H 6.185193 5.879159 4.636420 2.673509 3.405666 40 H 3.775453 4.026355 2.685160 4.598348 2.150296 41 H 4.926457 7.183801 6.342028 9.873600 6.990623 42 H 7.640132 10.040751 9.640470 14.000259 10.650484 43 H 6.487056 8.716798 8.629859 13.627473 9.850506 44 H 3.345119 5.071564 4.942243 9.817319 6.063195 45 H 2.569449 3.921484 3.503306 8.052633 4.427158 46 H 2.756641 4.792197 4.175597 8.556178 5.070464 47 H 2.695586 4.495172 4.396658 9.427704 5.582085 48 H 3.437607 5.711942 5.400005 10.231276 6.522209 21 22 23 24 25 21 C 0.000000 22 C 1.385887 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791004 2.428474 1.398923 0.000000 25 C 2.416862 2.791649 2.407601 1.387000 0.000000 26 C 8.039703 9.088894 9.052709 7.960437 6.744950 27 C 8.742990 9.662103 9.429792 8.224137 7.130910 28 C 10.124852 11.048134 10.798521 9.574725 8.501728 29 C 10.856424 11.878744 11.758058 10.592745 9.439701 30 C 10.305047 11.424550 11.465019 10.395850 9.157455 31 C 8.941643 10.082128 10.177890 9.157422 7.889923 32 H 8.031716 8.485616 8.196363 7.411140 6.896047 33 H 9.086054 10.059225 10.122946 9.227785 8.162442 34 H 5.161047 6.046587 5.877831 4.761850 3.580751 35 H 6.797577 8.069322 8.395012 7.546212 6.170060 36 H 2.925180 4.245387 5.260725 5.278621 4.282394 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408798 3.875633 39 H 3.875114 3.408974 2.155311 1.084138 2.150646 40 H 3.397182 3.875420 3.392465 2.145665 1.083807 41 H 8.332258 9.136743 8.770689 7.509935 6.517893 42 H 11.935846 12.948639 12.801987 11.617389 10.484461 43 H 11.011481 12.183018 12.309356 11.289488 10.019128 44 H 7.008708 8.169505 8.489993 7.733542 6.498900 45 H 5.361573 6.453520 6.740555 6.028540 4.845764 46 H 6.427438 7.413072 7.282456 6.126880 4.895393 47 H 6.781937 7.935317 8.076689 7.110734 5.798511 48 H 7.826860 8.927786 8.917613 7.806815 6.524835 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540748 5.471652 6.257537 7.030322 7.084555 33 H 3.038502 3.522559 3.890568 3.874923 3.430505 34 H 3.200152 3.616440 5.002471 5.883954 5.639436 35 H 2.741851 4.021307 4.968897 5.020344 4.064574 36 H 7.287552 8.328411 9.606750 10.007811 9.164822 37 H 8.326341 9.168268 10.531928 11.147216 10.472168 38 H 10.062381 10.680536 12.066687 12.865782 12.364968 39 H 8.198371 8.280106 9.582927 10.695525 10.638751 40 H 5.936233 6.206509 7.557942 8.548027 8.358889 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874755 3.381178 2.166665 1.083613 44 H 2.743361 3.986079 4.912574 4.963875 4.030681 45 H 3.457080 4.471201 5.688121 6.112649 5.416168 46 H 3.348594 3.696515 4.803835 5.520225 5.293094 47 H 4.008415 4.732345 5.658976 5.992656 5.437893 48 H 2.668313 3.178566 3.940601 4.284060 3.914598 31 32 33 34 35 31 C 0.000000 32 H 6.387089 0.000000 33 H 2.975614 4.164453 0.000000 34 H 4.435080 4.943915 4.908552 0.000000 35 H 2.795156 7.125465 4.727466 3.521262 0.000000 36 H 7.803602 8.848468 8.522569 5.294952 5.201030 37 H 9.090486 8.496038 9.251894 5.689629 6.804102 38 H 11.009096 9.252804 10.899746 7.070272 8.938490 39 H 9.472652 7.447830 9.512699 5.041699 8.089527 40 H 7.147435 6.504760 7.574861 2.790640 5.628688 41 H 3.371744 5.127943 4.106780 3.184373 4.515700 42 H 3.388299 7.790132 4.636848 6.936790 6.027321 43 H 2.134360 7.878955 3.949421 6.557288 4.532513 44 H 2.796478 5.164341 2.700417 3.627719 2.583749 45 H 4.097987 4.600122 3.801248 2.521754 3.093852 46 H 4.290353 7.312748 6.170778 2.632713 3.062786 47 H 4.443583 8.541673 6.760776 3.904566 2.515629 48 H 3.114257 7.776418 5.645530 3.731972 2.484138 36 37 38 39 40 36 H 0.000000 37 H 2.306171 0.000000 38 H 4.709965 2.464868 0.000000 39 H 6.292952 4.959580 4.301173 0.000000 40 H 4.751904 4.297531 4.959421 2.479879 0.000000 41 H 8.260567 8.870309 10.178186 7.461127 5.545960 42 H 11.070024 12.230317 13.939957 11.681314 9.573509 43 H 9.652075 11.092731 13.090100 11.586773 9.265018 44 H 5.958066 7.007010 8.971793 8.262521 6.071513 45 H 4.827730 5.469959 7.274732 6.601169 4.537672 46 H 5.805235 6.863079 8.440608 6.354999 4.010108 47 H 5.388732 6.970696 8.869176 7.527333 5.132201 48 H 6.710772 8.106394 9.919730 8.072634 5.681706 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479972 5.961046 4.502702 0.000000 45 H 4.552114 7.167963 6.064816 1.778415 0.000000 46 H 3.524999 6.483660 6.129863 4.755631 4.375154 47 H 4.897461 6.913619 6.022620 4.918728 4.847414 48 H 3.518081 5.187037 4.626094 4.443800 4.750880 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775862 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361364 0.0722606 0.0650451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9196095036 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000010 -0.000016 0.000018 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 100. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1630 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 100. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3129 1474. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000071 -0.000003361 -0.000001582 2 9 -0.000000988 -0.000001465 -0.000000332 3 9 0.000001465 0.000003395 0.000001047 4 8 0.000000607 0.000000884 0.000000453 5 7 -0.000002330 0.000001201 0.000001065 6 7 -0.000002273 0.000001637 0.000001560 7 7 -0.000003324 0.000002752 0.000002370 8 7 0.000000726 -0.000001170 -0.000000689 9 7 0.000001266 0.000001213 0.000000125 10 6 -0.000002831 0.000002255 0.000001958 11 6 -0.000002843 0.000001039 0.000001245 12 6 -0.000001601 -0.000000501 0.000000316 13 6 -0.000000130 0.000000306 -0.000000031 14 6 0.000000574 -0.000001333 -0.000000777 15 6 0.000002259 -0.000000921 -0.000001064 16 6 0.000000331 -0.000001561 -0.000000867 17 6 0.000000085 -0.000003028 -0.000001447 18 6 0.000000481 -0.000001734 -0.000000969 19 6 0.000001094 0.000000652 0.000000101 20 6 0.000000585 -0.000001180 -0.000000628 21 6 0.000000031 -0.000001701 -0.000000904 22 6 0.000000274 -0.000001188 -0.000000549 23 6 0.000000840 0.000000138 -0.000000259 24 6 0.000001460 0.000000713 -0.000000225 25 6 0.000001242 0.000000075 -0.000000358 26 6 0.000000044 0.000000563 0.000000226 27 6 0.000000720 0.000001798 0.000000548 28 6 0.000000617 0.000002258 0.000000964 29 6 0.000000262 0.000001487 0.000000538 30 6 -0.000000339 0.000000241 0.000000173 31 6 -0.000000428 -0.000000218 0.000000170 32 1 -0.000003180 0.000003335 0.000002511 33 1 -0.000002828 0.000001008 0.000001359 34 1 0.000000655 0.000000632 0.000000124 35 1 0.000000131 -0.000001994 -0.000000920 36 1 -0.000000048 -0.000003861 -0.000001697 37 1 -0.000000484 -0.000002701 -0.000001077 38 1 -0.000000180 -0.000001636 -0.000000681 39 1 0.000001963 0.000001670 0.000000142 40 1 0.000001648 0.000000602 -0.000000253 41 1 0.000001075 0.000002398 0.000000714 42 1 0.000000336 0.000001885 0.000000736 43 1 -0.000000761 -0.000000387 0.000000052 44 1 -0.000002083 -0.000000993 0.000000142 45 1 -0.000001724 -0.000000650 0.000000225 46 1 0.000002574 -0.000000170 -0.000000930 47 1 0.000002641 -0.000001779 -0.000001634 48 1 0.000002319 -0.000000604 -0.000000990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003861 RMS 0.000001444 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 0.000000060 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= 8.05D-11 DEPred=-2.83D-11 R=-2.85D+00 Trust test=-2.85D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04585 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-5.77942855D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21330452D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002269 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 -0.00000 0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 0.00000 0.00000 0.00000 0.00000 3.24509 R3 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 0.00000 0.00000 0.00000 0.00000 2.65472 R6 1.84069 0.00000 0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 0.00000 0.00000 0.00000 0.00000 2.54744 R8 2.54279 -0.00000 0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 -0.00000 0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R12 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 0.00000 0.00000 0.00000 0.00000 2.45928 R14 2.61010 -0.00000 0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R17 2.04379 -0.00000 0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 -0.00000 0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 R20 2.06263 -0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.94808 0.00000 0.00000 0.00000 0.00000 2.94809 R22 2.87996 -0.00000 0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 -0.00000 0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 -0.00000 0.00000 -0.00000 -0.00000 2.84705 R25 2.06562 0.00000 0.00000 -0.00000 -0.00000 2.06562 R26 2.06343 -0.00000 0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R28 2.06416 -0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58320 0.00000 0.00000 0.00000 0.00000 2.58320 R30 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 -0.00000 0.00000 -0.00000 -0.00000 2.78605 R32 2.71805 0.00000 0.00000 0.00000 0.00000 2.71805 R33 2.64731 -0.00000 0.00000 -0.00000 -0.00000 2.64731 R34 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R35 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04983 -0.00000 0.00000 0.00000 0.00000 2.04983 R37 2.64540 0.00000 0.00000 -0.00000 -0.00000 2.64540 R38 2.04852 0.00000 0.00000 -0.00000 -0.00000 2.04852 R39 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R40 2.62105 -0.00000 0.00000 -0.00000 -0.00000 2.62105 R41 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63477 -0.00000 0.00000 0.00000 0.00000 2.63477 R44 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R45 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R46 2.04525 -0.00000 0.00000 -0.00000 -0.00000 2.04525 R47 2.61831 0.00000 0.00000 0.00000 0.00000 2.61831 R48 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61669 0.00000 0.00000 0.00000 0.00000 2.61670 R51 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 A1 1.56221 -0.00000 0.00000 -0.00000 -0.00000 1.56220 A2 1.87019 0.00000 0.00000 0.00000 0.00000 1.87019 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11010 -0.00000 0.00000 -0.00000 -0.00000 2.11010 A5 2.25695 0.00000 0.00000 0.00000 0.00000 2.25696 A6 1.79034 0.00000 0.00000 -0.00000 -0.00000 1.79034 A7 1.78701 0.00000 0.00000 0.00000 0.00000 1.78701 A8 1.95474 -0.00000 0.00000 -0.00000 -0.00000 1.95473 A9 2.00678 -0.00000 0.00000 -0.00000 -0.00000 2.00678 A10 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A11 2.15231 0.00000 0.00000 -0.00000 -0.00000 2.15231 A12 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A13 2.14307 0.00000 0.00000 0.00000 0.00000 2.14307 A14 2.21343 0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94489 0.00000 0.00000 -0.00000 -0.00000 1.94488 A16 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A17 1.85871 -0.00000 0.00000 -0.00000 -0.00000 1.85871 A18 1.93203 -0.00000 0.00000 -0.00000 -0.00000 1.93203 A19 1.91832 0.00000 0.00000 0.00000 0.00000 1.91832 A20 1.90455 0.00000 0.00000 -0.00000 -0.00000 1.90455 A21 1.91323 0.00000 0.00000 -0.00000 -0.00000 1.91323 A22 1.93146 0.00000 0.00000 -0.00000 -0.00000 1.93146 A23 1.86668 0.00000 0.00000 0.00000 0.00000 1.86668 A24 1.92012 -0.00000 0.00000 0.00000 0.00000 1.92012 A25 1.90626 -0.00000 0.00000 -0.00000 -0.00000 1.90626 A26 1.92525 0.00000 0.00000 0.00000 0.00000 1.92525 A27 1.93770 0.00000 0.00000 -0.00000 -0.00000 1.93770 A28 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92767 A29 1.88702 0.00000 0.00000 0.00000 0.00000 1.88702 A30 1.91087 0.00000 0.00000 0.00000 0.00000 1.91087 A31 1.91011 -0.00000 0.00000 -0.00000 -0.00000 1.91011 A32 1.88964 0.00000 0.00000 0.00000 0.00000 1.88964 A33 1.91705 0.00000 0.00000 0.00000 0.00000 1.91705 A34 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A35 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A36 1.90015 -0.00000 0.00000 -0.00000 -0.00000 1.90015 A37 1.89871 -0.00000 0.00000 -0.00000 -0.00000 1.89871 A38 1.89408 0.00000 0.00000 0.00000 0.00000 1.89408 A39 1.98777 0.00000 0.00000 0.00000 0.00000 1.98777 A40 2.13580 0.00000 0.00000 0.00000 0.00000 2.13580 A41 2.15944 -0.00000 0.00000 -0.00000 -0.00000 2.15943 A42 1.92602 0.00000 0.00000 -0.00000 -0.00000 1.92602 A43 2.11003 0.00000 0.00000 0.00000 0.00000 2.11004 A44 2.24687 -0.00000 0.00000 -0.00000 -0.00000 2.24687 A45 1.99397 -0.00000 0.00000 0.00000 0.00000 1.99397 A46 2.08477 -0.00000 0.00000 -0.00000 -0.00000 2.08477 A47 2.20435 0.00000 0.00000 -0.00000 -0.00000 2.20435 A48 2.11087 0.00000 0.00000 0.00000 0.00000 2.11087 A49 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A50 2.08159 0.00000 0.00000 0.00000 0.00000 2.08159 A51 2.10532 -0.00000 0.00000 -0.00000 -0.00000 2.10532 A52 2.09789 0.00000 0.00000 -0.00000 -0.00000 2.09789 A53 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A54 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A55 2.10323 0.00000 0.00000 -0.00000 -0.00000 2.10323 A56 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A57 2.09026 0.00000 0.00000 0.00000 0.00000 2.09026 A58 2.09188 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.12366 A78 2.07872 -0.00000 0.00000 -0.00000 -0.00000 2.07872 A79 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A80 2.08038 0.00000 0.00000 0.00000 0.00000 2.08038 A81 2.07886 -0.00000 0.00000 -0.00000 -0.00000 2.07886 A82 2.05521 0.00000 0.00000 0.00000 0.00000 2.05521 A83 2.14905 0.00000 0.00000 0.00000 0.00000 2.14905 A84 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A85 3.14239 -0.00000 0.00000 -0.00000 -0.00000 3.14239 D1 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D2 3.12117 0.00000 0.00000 0.00000 0.00000 3.12118 D3 0.00725 -0.00000 0.00000 -0.00000 -0.00000 0.00725 D4 -3.11191 0.00000 0.00000 0.00000 0.00000 -3.11190 D5 1.22208 -0.00000 0.00000 0.00000 0.00000 1.22209 D6 -0.89884 -0.00000 0.00000 0.00000 0.00000 -0.89883 D7 -2.99643 -0.00000 0.00000 0.00000 0.00000 -2.99642 D8 0.00661 0.00000 0.00000 0.00000 0.00000 0.00661 D9 3.08373 -0.00000 0.00000 -0.00001 -0.00001 3.08372 D10 -0.00805 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D11 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.464343D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963056 7.943647 6.660937 2 9 0 -2.017624 10.800382 2.891135 3 9 0 2.343921 9.541024 -0.062679 4 8 0 1.107467 8.410669 4.434442 5 7 0 1.136152 11.165374 5.059631 6 7 0 2.178857 10.894580 5.869981 7 7 0 2.712416 12.542382 4.419274 8 7 0 -0.481842 7.355698 6.489844 9 7 0 3.710800 4.230033 12.044747 10 6 0 3.096935 11.744512 5.450727 11 6 0 1.473344 12.143692 4.199514 12 6 0 -0.086394 10.390975 5.135927 13 6 0 -0.045355 9.171868 4.179309 14 6 0 -1.329325 8.305117 4.363565 15 6 0 -1.300540 7.076321 3.444784 16 6 0 -1.461618 7.858344 5.796296 17 6 0 -2.194847 7.254267 8.033335 18 6 0 -0.875561 7.013304 7.768701 19 6 0 2.937363 4.702987 11.324602 20 6 0 0.107869 6.426484 8.697199 21 6 0 -0.142403 6.376776 10.074660 22 6 0 0.779880 5.809654 10.939791 23 6 0 1.975703 5.289846 10.430400 24 6 0 2.242082 5.342136 9.058069 25 6 0 1.310295 5.908335 8.200771 26 6 0 0.057528 9.665801 2.741240 27 6 0 1.171730 9.358326 1.961514 28 6 0 1.260265 9.850197 0.668262 29 6 0 0.278753 10.647974 0.102635 30 6 0 -0.837668 10.960976 0.871639 31 6 0 -0.925918 10.468055 2.162616 32 1 0 4.074886 11.795158 5.907725 33 1 0 0.791949 12.527179 3.452294 34 1 0 0.984173 7.984363 5.301528 35 1 0 -2.195669 8.924079 4.116269 36 1 0 -2.751501 7.048866 8.935537 37 1 0 -1.056096 6.799200 10.478823 38 1 0 0.585229 5.774244 12.005615 39 1 0 3.171153 4.938464 8.671765 40 1 0 1.505877 5.946620 7.135445 41 1 0 1.964087 8.743462 2.368309 42 1 0 0.391089 11.011745 -0.911545 43 1 0 -1.638645 11.581007 0.486654 44 1 0 -0.933313 11.037684 4.900446 45 1 0 -0.173306 10.049981 6.169143 46 1 0 -0.411218 6.478187 3.653660 47 1 0 -2.187153 6.460174 3.608851 48 1 0 -1.280114 7.382861 2.396573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823503 0.000000 3 F 8.713359 5.416095 0.000000 4 O 4.663104 4.225958 4.799023 0.000000 5 N 5.454100 3.844724 5.507748 2.824904 0.000000 6 N 5.981044 5.147121 6.087349 3.062427 1.348047 7 N 7.640968 5.267168 5.406648 4.432509 2.188793 8 N 2.555657 5.212982 7.462985 2.804201 4.379161 9 N 9.344340 12.640133 13.291530 9.064867 10.174459 10 C 7.254975 5.796690 5.984985 4.013144 2.081592 11 C 6.586397 3.962726 5.069327 3.758260 1.345587 12 C 4.073113 2.989374 5.801238 2.416401 1.449184 13 C 4.022434 2.863791 4.882559 1.404818 2.478910 14 C 2.842122 2.977944 5.883183 2.440107 3.839813 15 C 3.722883 3.832671 5.626647 2.925476 5.026486 16 C 1.734703 4.171893 7.186177 2.959714 4.269372 17 C 1.717227 6.248885 9.559034 5.019420 5.935927 18 C 2.539747 6.279883 8.836570 4.123387 5.350303 19 C 8.189419 11.526209 12.386644 8.035529 9.179143 20 C 3.984813 7.573578 9.562205 4.807004 6.061877 21 C 4.697305 8.642209 10.906875 6.124618 7.050950 22 C 6.072239 9.874931 11.722786 7.013712 7.961592 23 C 6.755950 10.156436 11.327525 6.815048 8.004489 24 C 6.293454 9.271926 10.041368 5.664024 7.149873 25 C 4.977460 7.949806 9.085672 4.526373 6.126463 26 C 5.239634 2.369810 3.620100 2.354711 2.964302 27 C 6.417347 3.621561 2.346225 2.649067 3.586784 28 C 7.575191 4.072907 1.343195 4.034811 4.585763 29 C 7.799617 3.615565 2.348954 4.945387 5.057138 30 C 6.865677 2.344451 3.607177 4.793869 4.634331 31 C 5.545940 1.353885 4.062410 3.678136 3.623684 32 H 8.058169 6.870814 6.612343 4.736127 3.122827 33 H 6.738265 3.345211 4.866290 4.243798 2.134601 34 H 4.174957 4.769774 5.748637 0.974051 3.193813 35 H 2.832924 2.247925 6.200977 3.357905 4.124848 36 H 2.453405 7.151730 10.636827 6.083255 6.861642 37 H 4.418428 8.631743 11.410564 6.619091 7.296373 38 H 6.772165 10.728964 12.764222 8.034060 8.809909 39 H 7.120610 9.731453 9.907492 5.854051 7.480853 40 H 4.917787 7.347668 8.089193 3.677728 5.628596 41 H 6.583548 4.512016 2.586519 2.261296 3.714074 42 H 8.832100 4.506323 2.587884 5.988186 6.019440 43 H 7.287402 2.556273 4.508229 5.759966 5.365107 44 H 4.097834 2.295513 6.132933 3.359039 2.079502 45 H 3.530043 3.835356 6.740259 2.708673 2.046900 46 H 4.207513 4.673687 5.548237 2.578859 5.132332 47 H 3.481084 4.402415 6.595636 3.916702 5.940373 48 H 4.618612 3.531000 4.882542 3.303005 5.218968 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470709 6.433680 0.000000 9 N 9.213619 11.324300 7.629219 0.000000 10 C 1.319479 1.359539 5.757525 10.016253 0.000000 11 C 2.201929 1.320056 5.656258 11.365734 2.088284 12 C 2.433889 3.602149 3.346995 10.005383 3.473433 13 C 3.282260 4.361565 2.971121 10.019758 4.255465 14 C 4.613237 5.856039 2.478041 10.050360 5.709916 15 C 5.706741 6.850640 3.165550 10.352500 6.719643 16 C 4.741014 6.423313 1.301393 8.886039 6.000177 17 C 6.087797 8.068880 2.308038 7.753327 7.405074 18 C 5.291400 7.393440 1.381205 6.860457 6.598338 19 C 8.286377 10.449414 6.488661 1.157800 9.171201 20 C 5.678559 7.904968 2.466499 5.386240 6.910536 21 C 6.593794 8.840140 3.731543 4.830830 7.790163 22 C 7.315503 9.569820 4.876907 3.508051 8.409584 23 C 7.228536 9.448580 5.082840 2.596128 8.229035 24 C 6.402932 8.578063 4.250879 3.509153 7.398250 25 C 5.572219 7.763778 2.869475 4.832729 6.694460 26 C 3.974790 4.258984 4.436162 11.377576 4.571690 27 C 4.318622 4.307262 5.220210 11.593872 4.644879 28 C 5.384462 4.840113 6.568735 12.923459 5.462029 29 C 6.077292 5.305173 7.225927 13.985098 6.143828 30 C 5.838429 5.262095 6.684974 13.814214 6.087945 31 C 4.854493 4.757395 5.348726 12.572533 5.350174 32 H 2.099379 2.151779 6.388383 9.748165 1.080648 33 H 3.230187 2.150226 6.131352 12.296039 3.149486 34 H 3.196837 4.953860 1.989099 8.185383 4.315639 35 H 5.108313 6.105180 3.321276 10.944460 6.143881 36 H 6.963877 8.968263 3.350659 7.705474 8.270259 37 H 6.962649 9.159910 4.068342 5.637024 8.184468 38 H 8.148834 10.386779 5.836383 3.486446 9.215168 39 H 6.656573 8.724316 4.893687 3.488567 7.530132 40 H 5.151369 7.234458 2.520580 5.648859 6.243820 41 H 4.115233 4.381580 4.989540 10.819220 4.448702 42 H 7.014195 6.012407 8.301159 14.995920 6.952485 43 H 6.635112 5.943187 7.431670 14.705200 6.862541 44 H 3.262833 3.973283 4.035719 10.906554 4.128596 45 H 2.517046 4.195414 2.730788 9.136782 3.752603 46 H 5.578986 6.864234 2.969672 9.615382 6.578051 47 H 6.621081 7.852122 3.465569 10.532033 7.696643 48 H 6.030026 6.830246 4.170472 11.310916 6.892779 11 12 13 14 15 11 C 0.000000 12 C 2.526196 0.000000 13 C 3.337453 1.550170 0.000000 14 C 4.755684 2.547985 1.560060 0.000000 15 C 5.826002 3.914212 2.550752 1.534577 0.000000 16 C 5.433960 2.956611 2.519085 1.506594 2.483368 17 C 7.215282 4.762298 4.811551 3.914158 4.678275 18 C 6.676627 4.354647 4.269939 3.670101 4.345209 19 C 10.405495 8.932861 8.939950 8.923901 9.256569 20 C 7.401362 5.332690 5.288850 4.937122 5.476657 21 C 8.389595 6.364590 6.525114 6.143606 6.766528 22 C 9.275358 7.444714 7.595367 7.343217 7.880846 23 C 9.276396 7.635785 7.630918 7.538008 7.919855 24 C 8.393907 6.804099 6.610711 6.600953 6.860506 25 C 7.410555 5.606966 5.353559 5.237968 5.549781 26 C 3.204846 2.506216 1.524008 2.531158 3.007446 27 C 3.585788 3.567372 2.536667 3.624138 3.676922 28 C 4.216072 4.697443 3.806866 4.769540 4.686276 29 C 4.522016 5.053059 4.347782 5.121564 5.140120 30 C 4.220704 4.367318 3.843092 4.414619 4.682507 31 C 3.565553 3.090522 2.553927 3.112108 3.645292 32 H 3.131690 4.459109 5.181260 6.615914 7.564966 33 H 1.081526 2.858230 3.533801 4.812072 5.838701 34 H 4.330559 2.639189 1.931184 2.516929 3.080902 35 H 4.882058 2.764151 2.165461 1.093078 2.160175 36 H 8.138580 5.719224 5.869588 4.950120 5.679297 37 H 8.625044 6.510583 6.806983 6.303873 7.043739 38 H 10.114042 8.304089 8.555264 8.274767 8.862244 39 H 8.648636 7.269363 6.960589 7.081614 7.203319 40 H 6.857438 5.126957 4.641905 4.613480 4.772125 41 H 3.893033 3.818178 2.738816 3.875533 3.820465 42 H 5.345606 6.097972 5.430693 6.173527 6.109564 43 H 4.877132 5.043947 4.688095 5.085035 5.399727 44 H 2.739809 1.091309 2.188556 2.812826 4.236296 45 H 3.312782 1.091497 2.178737 2.764244 4.187535 46 H 5.995621 4.196729 2.768768 2.164384 1.091919 47 H 6.786052 4.711300 3.502286 2.170087 1.092080 48 H 5.787714 4.240021 2.811285 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737537 6.609163 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715906 3.024818 2.502026 3.721408 1.400894 22 C 5.973022 4.402657 3.774264 2.455102 2.421011 23 C 6.315638 5.195995 4.264347 1.438328 2.790114 24 C 5.539663 4.938893 3.764966 2.455422 2.420930 25 C 4.155423 3.758402 2.487088 3.722705 1.400266 26 C 3.861097 6.236583 5.760362 10.324586 6.780056 27 C 4.887742 7.254510 6.588927 10.604577 7.422732 28 C 6.137822 8.539377 7.938889 11.952573 8.804184 29 C 6.574854 8.973959 8.562233 12.974729 9.576884 30 C 5.853878 8.177501 7.947014 12.754517 9.093682 31 C 4.505685 6.812045 6.585289 11.493604 7.752663 32 H 6.794395 8.027918 7.129958 8.996410 7.234712 33 H 5.689546 7.596742 7.198249 11.304601 8.074372 34 H 2.498514 4.254642 3.238597 7.131605 3.837379 35 H 2.120639 4.258131 4.328280 9.804370 5.703436 36 H 3.489110 1.079825 2.209507 6.601056 2.936011 37 H 4.817913 2.735735 2.724553 4.588809 2.160536 38 H 6.862121 5.069349 4.649797 2.672808 3.405716 39 H 6.185192 5.879158 4.636419 2.673509 3.405666 40 H 3.775451 4.026351 2.685158 4.598349 2.150295 41 H 4.926458 7.183799 6.342026 9.873596 6.990622 42 H 7.640130 10.040746 9.640468 14.000258 10.650483 43 H 6.487053 8.716791 8.629857 13.627477 9.850507 44 H 3.345123 5.071558 4.942252 9.817346 6.063213 45 H 2.569442 3.921461 3.503307 8.052661 4.427172 46 H 2.756640 4.792201 4.175587 8.556148 5.070445 47 H 2.695588 4.495187 4.396656 9.427681 5.582074 48 H 3.437607 5.711949 5.400000 10.231253 6.522196 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428474 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039696 9.088889 9.052711 7.960445 6.744958 27 C 8.742981 9.662095 9.429790 8.224143 7.130917 28 C 10.124843 11.048125 10.798519 9.574729 8.501734 29 C 10.856416 11.878738 11.758057 10.592751 9.439707 30 C 10.305041 11.424547 11.465021 10.395858 9.157462 31 C 8.941638 10.082125 10.177893 9.157431 7.889931 32 H 8.031671 8.485577 8.196356 7.411162 6.896065 33 H 9.086044 10.059220 10.122956 9.227808 8.162464 34 H 5.161036 6.046578 5.877830 4.761858 3.580763 35 H 6.797578 8.069323 8.395013 7.546213 6.170060 36 H 2.925183 4.245389 5.260725 5.278618 4.282391 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875633 39 H 3.875114 3.408974 2.155312 1.084138 2.150646 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332248 9.136733 8.770686 7.509940 6.517900 42 H 11.935839 12.948632 12.801986 11.617394 10.484467 43 H 11.011477 12.183015 12.309359 11.289496 10.019135 44 H 7.008715 8.169517 8.490018 7.733577 6.498934 45 H 5.361571 6.453527 6.740581 6.028581 4.845804 46 H 6.427424 7.413053 7.282428 6.126846 4.895361 47 H 6.781935 7.935310 8.076669 7.110704 5.798483 48 H 7.826852 8.927773 8.917591 7.806789 6.524811 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540754 5.471658 6.257550 7.030343 7.084575 33 H 3.038496 3.522540 3.890552 3.874919 3.430513 34 H 3.200153 3.616441 5.002471 5.883955 5.639437 35 H 2.741852 4.021308 4.968896 5.020343 4.064572 36 H 7.287545 8.328406 9.606746 10.007806 9.164814 37 H 8.326328 9.168254 10.531914 11.147203 10.472157 38 H 10.062372 10.680524 12.066675 12.865772 12.364961 39 H 8.198385 8.280117 9.582937 10.695535 10.638763 40 H 5.936250 6.206525 7.557956 8.548039 8.358901 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166664 1.083613 44 H 2.743355 3.986072 4.912565 4.963866 4.030673 45 H 3.457080 4.471203 5.688123 6.112649 5.416165 46 H 3.348599 3.696523 4.803843 5.520232 5.293100 47 H 4.008415 4.732346 5.658976 5.992655 5.437892 48 H 2.668313 3.178565 3.940600 4.284061 3.914600 31 32 33 34 35 31 C 0.000000 32 H 6.387103 0.000000 33 H 2.975623 4.164453 0.000000 34 H 4.435081 4.943899 4.908543 0.000000 35 H 2.795155 7.125466 4.727479 3.521263 0.000000 36 H 7.803593 8.848418 8.522553 5.294944 5.201030 37 H 9.090475 8.495970 9.251871 5.689612 6.804103 38 H 11.009090 9.252750 10.899733 7.070259 8.938491 39 H 9.472665 7.447880 9.512733 5.041714 8.089527 40 H 7.147449 6.504806 7.574896 2.790667 5.628687 41 H 3.371744 5.127942 4.106756 3.184375 4.515701 42 H 3.388299 7.790156 4.636844 6.936791 6.027320 43 H 2.134360 7.878979 3.949437 6.557289 4.532511 44 H 2.796471 5.164342 2.700421 3.627724 2.583757 45 H 4.097984 4.600122 3.801250 2.521763 3.093848 46 H 4.290358 7.312736 6.170775 2.632708 3.062786 47 H 4.443582 8.541663 6.760778 3.904564 2.515626 48 H 3.114259 7.776411 5.645529 3.731965 2.484139 36 37 38 39 40 36 H 0.000000 37 H 2.306179 0.000000 38 H 4.709969 2.464869 0.000000 39 H 6.292949 4.959580 4.301173 0.000000 40 H 4.751899 4.297531 4.959421 2.479880 0.000000 41 H 8.260564 8.870293 10.178172 7.461138 5.545978 42 H 11.070019 12.230304 13.939947 11.681324 9.573520 43 H 9.652067 11.092722 13.090095 11.586785 9.265029 44 H 5.958056 7.007003 8.971800 8.262564 6.071556 45 H 4.827703 5.469938 7.274731 6.601222 4.537726 46 H 5.805241 6.863072 8.440592 6.354959 4.010067 47 H 5.388751 6.970706 8.869174 7.527294 5.132161 48 H 6.710782 8.106393 9.919720 8.072601 5.681676 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479966 5.961037 4.502695 0.000000 45 H 4.552119 7.167962 6.064812 1.778415 0.000000 46 H 3.525007 6.483667 6.129868 4.755635 4.375153 47 H 4.897464 6.913618 6.022617 4.918733 4.847411 48 H 3.518078 5.187038 4.626096 4.443802 4.750878 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361365 0.0722605 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9200775051 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000011 0.000011 -0.000011 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 3587 3342. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 626. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2232 1108. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 -0.000000124 -0.000003386 -0.000001501 2 9 -0.000001028 -0.000001389 -0.000000329 3 9 0.000001292 0.000003444 0.000001163 4 8 0.000000500 0.000001108 0.000000142 5 7 -0.000002090 0.000000629 0.000001186 6 7 -0.000002453 0.000001523 0.000001286 7 7 -0.000003144 0.000002338 0.000002017 8 7 0.000000537 -0.000000872 -0.000000511 9 7 0.000001112 0.000001278 0.000000135 10 6 -0.000003109 0.000002730 0.000002126 11 6 -0.000002790 0.000001613 0.000001724 12 6 -0.000001576 -0.000000191 0.000000403 13 6 -0.000000057 -0.000000212 0.000000065 14 6 0.000000714 -0.000001125 -0.000000774 15 6 0.000002120 -0.000000888 -0.000001069 16 6 0.000000757 -0.000001963 -0.000000871 17 6 0.000000081 -0.000003149 -0.000001365 18 6 0.000000499 -0.000001744 -0.000001193 19 6 0.000001393 0.000000536 0.000000144 20 6 0.000000592 -0.000001136 -0.000000658 21 6 0.000000040 -0.000001776 -0.000000828 22 6 0.000000069 -0.000001124 -0.000000597 23 6 0.000000850 0.000000119 -0.000000329 24 6 0.000001464 0.000000766 -0.000000206 25 6 0.000001237 0.000000151 -0.000000376 26 6 0.000000005 0.000000537 0.000000254 27 6 0.000000738 0.000001717 0.000000566 28 6 0.000000823 0.000002235 0.000000625 29 6 0.000000250 0.000001507 0.000000621 30 6 -0.000000310 0.000000226 0.000000281 31 6 -0.000000479 -0.000000140 -0.000000115 32 1 -0.000003190 0.000003297 0.000002457 33 1 -0.000002882 0.000001002 0.000001299 34 1 0.000000486 0.000000615 0.000000140 35 1 0.000000205 -0.000001893 -0.000000942 36 1 -0.000000103 -0.000003838 -0.000001701 37 1 -0.000000503 -0.000002766 -0.000001076 38 1 -0.000000184 -0.000001700 -0.000000642 39 1 0.000002006 0.000001710 0.000000162 40 1 0.000001697 0.000000617 -0.000000227 41 1 0.000001091 0.000002354 0.000000760 42 1 0.000000355 0.000001875 0.000000752 43 1 -0.000000727 -0.000000388 0.000000077 44 1 -0.000002127 -0.000001006 0.000000216 45 1 -0.000001664 -0.000000667 0.000000248 46 1 0.000002658 -0.000000167 -0.000000878 47 1 0.000002660 -0.000001803 -0.000001642 48 1 0.000002308 -0.000000602 -0.000001019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003838 RMS 0.000001448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000393 RMS 0.000000084 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= -3.87D-11 DEPred=-1.46D-11 R= 2.64D+00 Trust test= 2.64D+00 RLast= 7.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04585 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-1.58577787D-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= 2.21330454D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004825 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 0.00000 0.00000 3.27812 R2 3.24509 -0.00000 0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R4 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 -0.00000 0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 0.00000 0.00000 0.00000 0.00000 1.84069 R7 2.54744 -0.00000 0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 0.00000 0.00000 0.00000 0.00000 2.54279 R9 2.73856 0.00000 0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R11 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 -0.00000 0.00000 -0.00000 -0.00000 2.45928 R14 2.61010 -0.00000 0.00000 0.00000 0.00000 2.61010 R15 2.18792 -0.00000 0.00000 -0.00000 -0.00000 2.18792 R16 2.04213 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2.61895 -0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R37 2.64540 0.00000 0.00000 0.00000 0.00000 2.64540 R38 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R39 2.64358 0.00000 0.00000 -0.00000 -0.00000 2.64358 R40 2.62105 0.00000 0.00000 0.00000 0.00000 2.62105 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63477 0.00000 0.00000 0.00000 0.00000 2.63477 R44 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R45 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R46 2.04525 0.00000 0.00000 0.00000 0.00000 2.04525 R47 2.61831 -0.00000 0.00000 -0.00000 -0.00000 2.61831 R48 2.62919 -0.00000 0.00000 0.00000 0.00000 2.62919 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61670 -0.00000 0.00000 -0.00000 -0.00000 2.61669 R51 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 A1 1.56220 -0.00000 0.00000 -0.00000 -0.00000 1.56220 A2 1.87019 -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 0.000269 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-5.161996D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963081 7.943577 6.660916 2 9 0 -2.017607 10.800414 2.891156 3 9 0 2.343898 9.541000 -0.062694 4 8 0 1.107457 8.410641 4.434427 5 7 0 1.136184 11.165349 5.059626 6 7 0 2.178898 10.894543 5.869960 7 7 0 2.712444 12.542358 4.419263 8 7 0 -0.481845 7.355713 6.489849 9 7 0 3.710814 4.230108 12.044779 10 6 0 3.096973 11.744476 5.450703 11 6 0 1.473367 12.143677 4.199517 12 6 0 -0.086368 10.390961 5.135935 13 6 0 -0.045355 9.171858 4.179309 14 6 0 -1.329337 8.305128 4.363568 15 6 0 -1.300585 7.076343 3.444772 16 6 0 -1.461627 7.858337 5.796295 17 6 0 -2.194869 7.254198 8.033314 18 6 0 -0.875571 7.013284 7.768696 19 6 0 2.937376 4.703047 11.324624 20 6 0 0.107866 6.426485 8.697200 21 6 0 -0.142436 6.376729 10.074654 22 6 0 0.779852 5.809626 10.939791 23 6 0 1.975711 5.289886 10.430415 24 6 0 2.242120 5.342226 9.058091 25 6 0 1.310327 5.908404 8.200787 26 6 0 0.057525 9.665800 2.741241 27 6 0 1.171717 9.358310 1.961506 28 6 0 1.260252 9.850187 0.668256 29 6 0 0.278751 10.647985 0.102641 30 6 0 -0.837660 10.961002 0.871654 31 6 0 -0.925911 10.468073 2.162628 32 1 0 4.074931 11.795113 5.907687 33 1 0 0.791964 12.527174 3.452310 34 1 0 0.984165 7.984341 5.301517 35 1 0 -2.195672 8.924109 4.116289 36 1 0 -2.751530 7.048766 8.935505 37 1 0 -1.056158 6.799099 10.478806 38 1 0 0.585177 5.774177 12.005610 39 1 0 3.171219 4.938606 8.671799 40 1 0 1.505933 5.946727 7.135467 41 1 0 1.964066 8.743430 2.368292 42 1 0 0.391087 11.011760 -0.911537 43 1 0 -1.638629 11.581048 0.486677 44 1 0 -0.933284 11.037679 4.900471 45 1 0 -0.173268 10.049960 6.169150 46 1 0 -0.411266 6.478196 3.653626 47 1 0 -2.187202 6.460204 3.608847 48 1 0 -1.280173 7.382895 2.396564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823540 0.000000 3 F 8.713364 5.416095 0.000000 4 O 4.663119 4.225959 4.799020 0.000000 5 N 5.454165 3.844716 5.507744 2.824910 0.000000 6 N 5.981117 5.147115 6.087337 3.062435 1.348046 7 N 7.641033 5.267149 5.406654 4.432527 2.188793 8 N 2.555656 5.212977 7.462984 2.804196 4.379142 9 N 9.344341 12.640117 13.291536 9.064865 10.174411 10 C 7.255047 5.796677 5.984979 4.013160 2.081591 11 C 6.586456 3.962709 5.069338 3.758275 1.345588 12 C 4.073172 2.989377 5.801239 2.416402 1.449184 13 C 4.022459 2.863793 4.882559 1.404818 2.478911 14 C 2.842120 2.977947 5.883182 2.440106 3.839812 15 C 3.722845 3.832665 5.626643 2.925480 5.026487 16 C 1.734704 4.171902 7.186176 2.959715 4.269383 17 C 1.717227 6.248909 9.559038 5.019432 5.935978 18 C 2.539747 6.279889 8.836572 4.123391 5.350314 19 C 8.189420 11.526194 12.386647 8.035525 9.179098 20 C 3.984813 7.573575 9.562206 4.807004 6.061865 21 C 4.697303 8.642216 10.906892 6.124637 7.050976 22 C 6.072237 9.874932 11.722801 7.013727 7.961601 23 C 6.755951 10.156424 11.327527 6.815046 8.004452 24 C 6.293457 9.271904 10.041354 5.664000 7.149796 25 C 4.977463 7.949786 9.085655 4.526346 6.126393 26 C 5.239653 2.369810 3.620101 2.354710 2.964298 27 C 6.417358 3.621561 2.346225 2.649065 3.586782 28 C 7.575202 4.072908 1.343195 4.034809 4.585758 29 C 7.799632 3.615565 2.348954 4.945385 5.057130 30 C 6.865699 2.344451 3.607177 4.793868 4.634321 31 C 5.545966 1.353885 4.062410 3.678136 3.623676 32 H 8.058244 6.870801 6.612333 4.736143 3.122826 33 H 6.738315 3.345188 4.866311 4.243812 2.134601 34 H 4.174970 4.769774 5.748636 0.974052 3.193812 35 H 2.832929 2.247928 6.200980 3.357904 4.124840 36 H 2.453404 7.151759 10.636832 6.083270 6.861706 37 H 4.418424 8.631764 11.410593 6.619125 7.296439 38 H 6.772162 10.728971 12.764247 8.034085 8.809939 39 H 7.120613 9.731421 9.907464 5.854012 7.480741 40 H 4.917794 7.347639 8.089159 3.677672 5.628486 41 H 6.583553 4.512016 2.586519 2.261292 3.714076 42 H 8.832114 4.506323 2.587884 5.988184 6.019432 43 H 7.287427 2.556273 4.508229 5.759965 5.365096 44 H 4.097891 2.295517 6.132942 3.359040 2.079502 45 H 3.530119 3.835364 6.740255 2.708669 2.046900 46 H 4.207481 4.673678 5.548219 2.578859 5.132333 47 H 3.481021 4.402416 6.595634 3.916703 5.940374 48 H 4.618576 3.530987 4.882546 3.303017 5.218970 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470697 6.433669 0.000000 9 N 9.213569 11.324254 7.629222 0.000000 10 C 1.319479 1.359539 5.757517 10.016205 0.000000 11 C 2.201929 1.320056 5.656243 11.365689 2.088283 12 C 2.433889 3.602149 3.346971 10.005339 3.473434 13 C 3.282262 4.361571 2.971112 10.019746 4.255471 14 C 4.613242 5.856041 2.478044 10.050369 5.709921 15 C 5.706749 6.850646 3.165577 10.352550 6.719654 16 C 4.741033 6.423327 1.301392 8.886042 6.000195 17 C 6.087861 8.068936 2.308038 7.753326 7.405138 18 C 5.291423 7.393457 1.381205 6.860458 6.598362 19 C 8.286331 10.449374 6.488664 1.157800 9.171158 20 C 5.678556 7.904965 2.466499 5.386241 6.910537 21 C 6.593837 8.840179 3.731545 4.830829 7.790212 22 C 7.315525 9.569843 4.876910 3.508050 8.409613 23 C 7.228500 9.448549 5.082842 2.596128 8.229003 24 C 6.402844 8.577986 4.250880 3.509155 7.398164 25 C 5.572140 7.763710 2.869475 4.832731 6.694386 26 C 3.974784 4.258983 4.436157 11.377569 4.571687 27 C 4.318615 4.307269 5.220207 11.593871 4.644879 28 C 5.384451 4.840113 6.568733 12.923460 5.462021 29 C 6.077278 5.305161 7.225925 13.985094 6.143813 30 C 5.838416 5.262077 6.684971 13.814205 6.087927 31 C 4.854485 4.757382 5.348722 12.572523 5.350162 32 H 2.099379 2.151779 6.388380 9.748116 1.080648 33 H 3.230186 2.150226 6.131334 12.295996 3.149486 34 H 3.196840 4.953871 1.989093 8.185381 4.315649 35 H 5.108310 6.105171 3.321274 10.944458 6.143876 36 H 6.963956 8.968333 3.350659 7.705473 8.270340 37 H 6.962738 9.159992 4.068345 5.637022 8.184563 38 H 8.148883 10.386828 5.836386 3.486444 9.215226 39 H 6.656439 8.724195 4.893688 3.488571 7.529996 40 H 5.151240 7.234347 2.520581 5.648860 6.243696 41 H 4.115229 4.381598 4.989537 10.819224 4.448709 42 H 7.014179 6.012392 8.301158 14.995917 6.952467 43 H 6.635098 5.943162 7.431668 14.705188 6.862520 44 H 3.262832 3.973280 4.035690 10.906502 4.128594 45 H 2.517046 4.195413 2.730757 9.136727 3.752603 46 H 5.578996 6.864242 2.969710 9.615450 6.578065 47 H 6.621089 7.852127 3.465596 10.532088 7.696653 48 H 6.030035 6.830253 4.170498 11.310971 6.892791 11 12 13 14 15 11 C 0.000000 12 C 2.526196 0.000000 13 C 3.337459 1.550170 0.000000 14 C 4.755683 2.547984 1.560059 0.000000 15 C 5.826004 3.914212 2.550751 1.534577 0.000000 16 C 5.433970 2.956619 2.519089 1.506595 2.483367 17 C 7.215328 4.762338 4.811568 3.914158 4.678258 18 C 6.676637 4.354649 4.269942 3.670104 4.345220 19 C 10.405453 8.932820 8.939938 8.923908 9.256615 20 C 7.401353 5.332673 5.288846 4.937126 5.476682 21 C 8.389621 6.364601 6.525126 6.143611 6.766543 22 C 9.275369 7.444710 7.595374 7.343223 7.880870 23 C 9.276362 7.635748 7.630908 7.538015 7.919896 24 C 8.393835 6.804035 6.610684 6.600958 6.860560 25 C 7.410491 5.606905 5.353531 5.237973 5.549831 26 C 3.204848 2.506217 1.524008 2.531158 3.007442 27 C 3.585799 3.567373 2.536667 3.624137 3.676918 28 C 4.216078 4.697444 3.806866 4.769540 4.686271 29 C 4.522012 5.053061 4.347782 5.121565 5.140113 30 C 4.220691 4.367320 3.843093 4.414621 4.682500 31 C 3.565543 3.090523 2.553929 3.112109 3.645286 32 H 3.131690 4.459109 5.181266 6.615921 7.564979 33 H 1.081526 2.858228 3.533805 4.812067 5.838697 34 H 4.330566 2.639181 1.931181 2.516931 3.080916 35 H 4.882047 2.764144 2.165459 1.093078 2.160176 36 H 8.138639 5.719273 5.869608 4.950119 5.679274 37 H 8.625108 6.510625 6.807010 6.303879 7.043739 38 H 10.114074 8.304101 8.555279 8.274774 8.862262 39 H 8.648529 7.269276 6.960549 7.081619 7.203385 40 H 6.857336 5.126867 4.641857 4.613484 4.772191 41 H 3.893051 3.818178 2.738815 3.875531 3.820463 42 H 5.345600 6.097974 5.430694 6.173528 6.109557 43 H 4.877114 5.043949 4.688096 5.085037 5.399719 44 H 2.739806 1.091309 2.188556 2.812820 4.236290 45 H 3.312780 1.091497 2.178736 2.764247 4.187539 46 H 5.995625 4.196729 2.768763 2.164383 1.091920 47 H 6.786053 4.711301 3.502286 2.170088 1.092080 48 H 5.787717 4.240022 2.811289 2.173025 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430408 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737539 6.609163 5.702665 0.000000 20 C 3.595658 2.535437 1.474314 4.228443 0.000000 21 C 4.715907 3.024814 2.502025 3.721409 1.400895 22 C 5.973023 4.402654 3.774264 2.455102 2.421012 23 C 6.315640 5.195995 4.264348 1.438329 2.790115 24 C 5.539664 4.938895 3.764967 2.455423 2.420930 25 C 4.155424 3.758405 2.487089 3.722705 1.400266 26 C 3.861100 6.236596 5.760365 10.324578 6.780054 27 C 4.887742 7.254518 6.588929 10.604575 7.422732 28 C 6.137823 8.539385 7.938892 11.952572 8.804185 29 C 6.574857 8.973971 8.562237 12.974725 9.576884 30 C 5.853883 8.177517 7.947018 12.754508 9.093681 31 C 4.505691 6.812063 6.585294 11.493593 7.752661 32 H 6.794416 8.027988 7.129987 8.996368 7.234718 33 H 5.689550 7.596779 7.198253 11.304561 8.074359 34 H 2.498515 4.254654 3.238602 7.131602 3.837379 35 H 2.120639 4.258132 4.328278 9.804369 5.703433 36 H 3.489110 1.079825 2.209507 6.601057 2.936012 37 H 4.817915 2.735729 2.724552 4.588808 2.160536 38 H 6.862122 5.069345 4.649797 2.672808 3.405717 39 H 6.185193 5.879161 4.636420 2.673510 3.405666 40 H 3.775454 4.026357 2.685161 4.598348 2.150296 41 H 4.926456 7.183803 6.342027 9.873597 6.990621 42 H 7.640133 10.040757 9.640471 14.000254 10.650483 43 H 6.487060 8.716809 8.629862 13.627466 9.850505 44 H 3.345124 5.071590 4.942246 9.817297 6.063188 45 H 2.569455 3.921513 3.503309 8.052608 4.427148 46 H 2.756643 4.792190 4.175608 8.556212 5.070484 47 H 2.695582 4.495152 4.396660 9.427732 5.582097 48 H 3.437607 5.711933 5.400011 10.231303 6.522222 21 22 23 24 25 21 C 0.000000 22 C 1.385887 0.000000 23 C 2.407144 1.399884 0.000000 24 C 2.791004 2.428474 1.398923 0.000000 25 C 2.416862 2.791649 2.407601 1.387000 0.000000 26 C 8.039708 9.088897 9.052704 7.960423 6.744937 27 C 8.742997 9.662108 9.429788 8.224124 7.130897 28 C 10.124859 11.048138 10.798517 9.574712 8.501716 29 C 10.856429 11.878748 11.758053 10.592733 9.439689 30 C 10.305052 11.424553 11.465013 10.395838 9.157444 31 C 8.941649 10.082130 10.177885 9.157409 7.889911 32 H 8.031730 8.485616 8.196326 7.411072 6.895990 33 H 9.086062 10.059224 10.122922 9.227742 8.162405 34 H 5.161054 6.046592 5.877827 4.761836 3.580735 35 H 6.797575 8.069320 8.395011 7.546211 6.170059 36 H 2.925178 4.245385 5.260725 5.278622 4.282396 37 H 1.084723 2.136000 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408798 3.875633 39 H 3.875114 3.408974 2.155311 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145665 1.083807 41 H 8.332265 9.136748 8.770686 7.509922 6.517879 42 H 11.935852 12.948642 12.801983 11.617377 10.484450 43 H 11.011486 12.183019 12.309350 11.289476 10.019117 44 H 7.008713 8.169502 8.489974 7.733510 6.498871 45 H 5.361580 6.453518 6.740534 6.028503 4.845728 46 H 6.427453 7.413093 7.282486 6.126918 4.895428 47 H 6.781939 7.935327 8.076713 7.110769 5.798543 48 H 7.826869 8.927800 8.917636 7.806845 6.524861 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791772 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540749 5.471655 6.257539 7.030323 7.084555 33 H 3.038500 3.522557 3.890567 3.874922 3.430504 34 H 3.200152 3.616440 5.002471 5.883954 5.639436 35 H 2.741853 4.021309 4.968900 5.020347 4.064577 36 H 7.287561 8.328416 9.606756 10.007819 9.164833 37 H 8.326354 9.168282 10.531942 11.147229 10.472180 38 H 10.062389 10.680546 12.066697 12.865790 12.364974 39 H 8.198351 8.280086 9.582907 10.695506 10.638732 40 H 5.936211 6.206486 7.557921 8.548008 8.358871 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874755 3.381178 2.166664 1.083613 44 H 2.743361 3.986079 4.912574 4.963876 4.030681 45 H 3.457080 4.471200 5.688121 6.112649 5.416168 46 H 3.348586 3.696507 4.803825 5.520214 5.293083 47 H 4.008414 4.732345 5.658975 5.992655 5.437892 48 H 2.668313 3.178569 3.940601 4.284056 3.914590 31 32 33 34 35 31 C 0.000000 32 H 6.387090 0.000000 33 H 2.975612 4.164453 0.000000 34 H 4.435080 4.943911 4.908548 0.000000 35 H 2.795158 7.125463 4.727464 3.521262 0.000000 36 H 7.803615 8.848506 8.522601 5.294958 5.201031 37 H 9.090498 8.496079 9.251922 5.689644 6.804101 38 H 11.009102 9.252821 10.899755 7.070281 8.938488 39 H 9.472633 7.447731 9.512638 5.041677 8.089525 40 H 7.147417 6.504676 7.574806 2.790607 5.628687 41 H 3.371744 5.127946 4.106779 3.184373 4.515701 42 H 3.388299 7.790133 4.636846 6.936790 6.027325 43 H 2.134360 7.878955 3.949419 6.557288 4.532516 44 H 2.796478 5.164340 2.700417 3.627715 2.583745 45 H 4.097988 4.600122 3.801248 2.521749 3.093847 46 H 4.290345 7.312753 6.170772 2.632726 3.062786 47 H 4.443582 8.541676 6.760774 3.904574 2.515631 48 H 3.114250 7.776425 5.645526 3.731985 2.484137 36 37 38 39 40 36 H 0.000000 37 H 2.306166 0.000000 38 H 4.709962 2.464868 0.000000 39 H 6.292954 4.959580 4.301173 0.000000 40 H 4.751907 4.297531 4.959421 2.479879 0.000000 41 H 8.260570 8.870323 10.178197 7.461106 5.545934 42 H 11.070031 12.230330 13.939965 11.681296 9.573491 43 H 9.652088 11.092743 13.090106 11.586755 9.265001 44 H 5.958098 7.007031 8.971798 8.262478 6.071473 45 H 4.827765 5.469984 7.274738 6.601120 4.537622 46 H 5.805224 6.863086 8.440626 6.355044 4.010153 47 H 5.388706 6.970685 8.869180 7.527378 5.132247 48 H 6.710758 8.106395 9.919741 8.072670 5.681739 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479972 5.961046 4.502703 0.000000 45 H 4.552114 7.167963 6.064817 1.778415 0.000000 46 H 3.524992 6.483648 6.129852 4.755629 4.375157 47 H 4.897461 6.913618 6.022617 4.918727 4.847415 48 H 3.518088 5.187033 4.626084 4.443796 4.750882 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775862 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361359 0.0722608 0.0650450 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9194661455 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000028 -0.000024 0.000024 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 237. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2365 53. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 237. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 2787 2668. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 A.U. after 4 cycles NFock= 4 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 0.000000216 -0.000003444 -0.000001651 2 9 -0.000000970 -0.000001466 -0.000000306 3 9 0.000001521 0.000003388 0.000000995 4 8 0.000000610 0.000000762 0.000000614 5 7 -0.000002520 0.000001243 0.000000991 6 7 -0.000002218 0.000001697 0.000001614 7 7 -0.000003231 0.000002760 0.000002356 8 7 0.000000803 -0.000001292 -0.000000804 9 7 0.000001340 0.000001178 0.000000147 10 6 -0.000002737 0.000002249 0.000001955 11 6 -0.000002902 0.000000989 0.000001287 12 6 -0.000001627 -0.000000628 0.000000250 13 6 -0.000000157 0.000000575 -0.000000060 14 6 0.000000552 -0.000001387 -0.000000755 15 6 0.000002309 -0.000000945 -0.000001061 16 6 0.000000103 -0.000001325 -0.000000970 17 6 0.000000098 -0.000002906 -0.000001416 18 6 0.000000434 -0.000001820 -0.000000802 19 6 0.000000926 0.000000733 0.000000029 20 6 0.000000579 -0.000001197 -0.000000618 21 6 0.000000068 -0.000001699 -0.000000948 22 6 0.000000367 -0.000001230 -0.000000523 23 6 0.000000797 0.000000161 -0.000000241 24 6 0.000001466 0.000000690 -0.000000212 25 6 0.000001228 0.000000064 -0.000000315 26 6 0.000000118 0.000000525 0.000000156 27 6 0.000000648 0.000001848 0.000000565 28 6 0.000000536 0.000002237 0.000001130 29 6 0.000000300 0.000001484 0.000000493 30 6 -0.000000351 0.000000266 0.000000098 31 6 -0.000000391 -0.000000351 0.000000335 32 1 -0.000003196 0.000003341 0.000002508 33 1 -0.000002811 0.000001017 0.000001377 34 1 0.000000698 0.000000670 0.000000061 35 1 0.000000123 -0.000002045 -0.000000919 36 1 -0.000000017 -0.000003859 -0.000001694 37 1 -0.000000480 -0.000002680 -0.000001069 38 1 -0.000000165 -0.000001624 -0.000000719 39 1 0.000001959 0.000001659 0.000000150 40 1 0.000001643 0.000000599 -0.000000276 41 1 0.000001047 0.000002430 0.000000687 42 1 0.000000332 0.000001896 0.000000724 43 1 -0.000000789 -0.000000367 0.000000038 44 1 -0.000002042 -0.000000996 0.000000133 45 1 -0.000001747 -0.000000654 0.000000206 46 1 0.000002551 -0.000000176 -0.000000948 47 1 0.000002642 -0.000001765 -0.000001632 48 1 0.000002332 -0.000000605 -0.000000963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003859 RMS 0.000001447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000375 RMS 0.000000099 Search for a local minimum. Step number 236 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 236 DE= 2.46D-11 DEPred=-5.16D-11 R=-4.76D-01 Trust test=-4.76D-01 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04585 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-1.63342973D-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: 0.49768 0.50232 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002240 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27812 -0.00000 -0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 0.00000 0.00000 0.00000 0.00000 3.24509 R3 2.55847 -0.00000 -0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 0.00000 0.00000 0.00000 0.00000 2.65472 R6 1.84069 -0.00000 -0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 0.00000 0.00000 0.00000 0.00000 2.54744 R8 2.54279 -0.00000 -0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 -0.00000 -0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 0.00000 0.00000 -0.00000 0.00000 2.56916 R12 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 0.00000 0.00000 0.00000 0.00000 2.45928 R14 2.61010 -0.00000 -0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 0.00000 0.00000 -0.00000 0.00000 2.18792 R16 2.04213 0.00000 0.00000 -0.00000 0.00000 2.04213 R17 2.04379 -0.00000 -0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 -0.00000 -0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 -0.00000 0.00000 -0.00000 0.00000 2.06227 R20 2.06263 -0.00000 0.00000 -0.00000 0.00000 2.06263 R21 2.94808 0.00000 0.00000 0.00000 0.00000 2.94808 R22 2.87996 -0.00000 -0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 0.00000 -0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 -0.00000 -0.00000 -0.00000 -0.00000 2.84705 R25 2.06562 -0.00000 -0.00000 0.00000 -0.00000 2.06562 R26 2.06343 -0.00000 -0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 0.00000 -0.00000 0.00000 0.00000 2.06373 R28 2.06416 -0.00000 0.00000 -0.00000 -0.00000 2.06416 R29 2.58320 -0.00000 0.00000 -0.00000 0.00000 2.58320 R30 2.04057 -0.00000 -0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 -0.00000 0.00000 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-0.00022 -0.00000 -0.00000 0.00000 0.00000 -0.00022 D98 -3.13421 0.00000 -0.00000 -0.00000 -0.00000 -3.13421 D99 3.13807 -0.00000 0.00000 0.00000 0.00000 3.13807 D100 0.00408 0.00000 -0.00000 -0.00000 -0.00000 0.00408 D101 -3.11014 0.00000 -0.00000 0.00000 -0.00000 -3.11014 D102 0.02546 -0.00000 -0.00000 0.00000 0.00000 0.02546 D103 0.00023 -0.00000 -0.00000 0.00000 -0.00000 0.00023 D104 3.13583 -0.00000 0.00000 0.00000 0.00000 3.13583 D105 -0.02050 -0.00000 0.00000 0.00000 0.00000 -0.02050 D106 3.10838 0.00000 0.00000 -0.00000 0.00000 3.10838 D107 -3.13041 -0.00000 0.00000 0.00000 0.00000 -3.13041 D108 -0.00154 0.00000 0.00000 -0.00000 0.00000 -0.00154 D109 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D110 0.00121 -0.00000 -0.00000 0.00000 -0.00000 0.00121 D111 0.00507 0.00000 -0.00000 -0.00000 -0.00000 0.00507 D112 -3.13437 -0.00000 -0.00000 -0.00000 -0.00000 -3.13437 D113 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D114 -0.00006 0.00000 -0.00000 -0.00000 -0.00000 -0.00006 D115 -0.00135 0.00000 0.00000 -0.00000 0.00000 -0.00135 D116 3.13938 0.00000 0.00000 -0.00000 0.00000 3.13938 D117 0.00006 0.00000 -0.00000 0.00000 -0.00000 0.00006 D118 3.14050 -0.00000 -0.00000 -0.00000 -0.00000 3.14050 D119 -3.14066 0.00000 0.00000 -0.00000 0.00000 -3.14066 D120 -0.00021 0.00000 0.00000 -0.00000 -0.00000 -0.00021 D121 3.13044 0.00000 0.00000 -0.00000 -0.00000 3.13044 D122 0.00140 -0.00000 -0.00000 0.00000 -0.00000 0.00140 D123 -0.01003 0.00000 0.00000 -0.00000 0.00000 -0.01003 D124 -3.13907 -0.00000 -0.00000 0.00000 -0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.720682D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963069 7.943611 6.660926 2 9 0 -2.017617 10.800398 2.891145 3 9 0 2.343908 9.541012 -0.062687 4 8 0 1.107461 8.410656 4.434435 5 7 0 1.136169 11.165360 5.059630 6 7 0 2.178876 10.894559 5.869975 7 7 0 2.712436 12.542363 4.419271 8 7 0 -0.481844 7.355706 6.489846 9 7 0 3.710810 4.230075 12.044762 10 6 0 3.096955 11.744488 5.450721 11 6 0 1.473360 12.143681 4.199516 12 6 0 -0.086382 10.390969 5.135931 13 6 0 -0.045356 9.171864 4.179309 14 6 0 -1.329332 8.305123 4.363566 15 6 0 -1.300563 7.076332 3.444778 16 6 0 -1.461623 7.858341 5.796295 17 6 0 -2.194858 7.254232 8.033324 18 6 0 -0.875567 7.013294 7.768698 19 6 0 2.937371 4.703020 11.324612 20 6 0 0.107868 6.426486 8.697199 21 6 0 -0.142421 6.376750 10.074656 22 6 0 0.779865 5.809638 10.939790 23 6 0 1.975709 5.289868 10.430407 24 6 0 2.242104 5.342187 9.058080 25 6 0 1.310313 5.908375 8.200779 26 6 0 0.057525 9.665801 2.741240 27 6 0 1.171722 9.358318 1.961509 28 6 0 1.260257 9.850192 0.668258 29 6 0 0.278751 10.647980 0.102638 30 6 0 -0.837665 10.960989 0.871646 31 6 0 -0.925915 10.468064 2.162622 32 1 0 4.074909 11.795127 5.907713 33 1 0 0.791965 12.527174 3.452300 34 1 0 0.984168 7.984353 5.301523 35 1 0 -2.195671 8.924094 4.116279 36 1 0 -2.751516 7.048815 8.935520 37 1 0 -1.056130 6.799144 10.478813 38 1 0 0.585201 5.774206 12.005611 39 1 0 3.171190 4.938544 8.671782 40 1 0 1.505908 5.946681 7.135456 41 1 0 1.964075 8.743446 2.368300 42 1 0 0.391086 11.011752 -0.911542 43 1 0 -1.638638 11.581028 0.486665 44 1 0 -0.933298 11.037683 4.900456 45 1 0 -0.173291 10.049971 6.169146 46 1 0 -0.411243 6.478191 3.653643 47 1 0 -2.187179 6.460189 3.608849 48 1 0 -1.280144 7.382878 2.396569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823522 0.000000 3 F 8.713362 5.416095 0.000000 4 O 4.663112 4.225958 4.799022 0.000000 5 N 5.454133 3.844722 5.507748 2.824906 0.000000 6 N 5.981078 5.147120 6.087348 3.062430 1.348047 7 N 7.641001 5.267163 5.406651 4.432514 2.188793 8 N 2.555656 5.212979 7.462984 2.804198 4.379149 9 N 9.344341 12.640124 13.291531 9.064864 10.174430 10 C 7.255009 5.796687 5.984986 4.013148 2.081592 11 C 6.586428 3.962722 5.069331 3.758264 1.345588 12 C 4.073144 2.989375 5.801238 2.416402 1.449184 13 C 4.022447 2.863792 4.882559 1.404818 2.478910 14 C 2.842121 2.977946 5.883182 2.440107 3.839812 15 C 3.722863 3.832668 5.626644 2.925478 5.026486 16 C 1.734704 4.171897 7.186176 2.959714 4.269376 17 C 1.717227 6.248897 9.559036 5.019426 5.935952 18 C 2.539747 6.279886 8.836570 4.123388 5.350307 19 C 8.189420 11.526201 12.386644 8.035526 9.179116 20 C 3.984813 7.573576 9.562205 4.807003 6.061868 21 C 4.697304 8.642213 10.906884 6.124628 7.050962 22 C 6.072238 9.874932 11.722794 7.013720 7.961595 23 C 6.755950 10.156430 11.327525 6.815046 8.004466 24 C 6.293455 9.271913 10.041359 5.664010 7.149828 25 C 4.977462 7.949794 9.085662 4.526357 6.126422 26 C 5.239644 2.369810 3.620100 2.354711 2.964302 27 C 6.417352 3.621561 2.346225 2.649067 3.586784 28 C 7.575197 4.072908 1.343195 4.034811 4.585762 29 C 7.799625 3.615565 2.348954 4.945386 5.057136 30 C 6.865688 2.344451 3.607177 4.793869 4.634328 31 C 5.545954 1.353885 4.062410 3.678136 3.623682 32 H 8.058204 6.870811 6.612343 4.736132 3.122827 33 H 6.738294 3.345205 4.866295 4.243801 2.134601 34 H 4.174963 4.769774 5.748637 0.974052 3.193810 35 H 2.832927 2.247927 6.200978 3.357905 4.124845 36 H 2.453405 7.151745 10.636829 6.083262 6.861673 37 H 4.418426 8.631756 11.410580 6.619109 7.296408 38 H 6.772164 10.728968 12.764235 8.034073 8.809924 39 H 7.120612 9.731435 9.907475 5.854028 7.480789 40 H 4.917791 7.347651 8.089173 3.677696 5.628532 41 H 6.583550 4.512016 2.586519 2.261294 3.714076 42 H 8.832107 4.506323 2.587884 5.988185 6.019438 43 H 7.287415 2.556273 4.508229 5.759966 5.365104 44 H 4.097866 2.295514 6.132936 3.359040 2.079502 45 H 3.530080 3.835358 6.740258 2.708672 2.046900 46 H 4.207496 4.673683 5.548228 2.578859 5.132332 47 H 3.481051 4.402416 6.595634 3.916703 5.940374 48 H 4.618593 3.530994 4.882544 3.303011 5.218969 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470698 6.433670 0.000000 9 N 9.213586 11.324266 7.629221 0.000000 10 C 1.319479 1.359539 5.757516 10.016217 0.000000 11 C 2.201929 1.320056 5.656248 11.365704 2.088283 12 C 2.433889 3.602149 3.346983 10.005360 3.473434 13 C 3.282261 4.361567 2.971116 10.019751 4.255467 14 C 4.613238 5.856039 2.478043 10.050364 5.709917 15 C 5.706744 6.850642 3.165564 10.352525 6.719647 16 C 4.741020 6.423319 1.301393 8.886041 6.000183 17 C 6.087825 8.068906 2.308038 7.753327 7.405102 18 C 5.291406 7.393445 1.381205 6.860458 6.598344 19 C 8.286346 10.449384 6.488662 1.157800 9.171169 20 C 5.678551 7.904960 2.466499 5.386241 6.910529 21 C 6.593812 8.840156 3.731544 4.830830 7.790183 22 C 7.315509 9.569827 4.876909 3.508051 8.409592 23 C 7.228511 9.448555 5.082841 2.596128 8.229009 24 C 6.402878 8.578012 4.250879 3.509154 7.398194 25 C 5.572170 7.763733 2.869475 4.832730 6.694411 26 C 3.974790 4.258984 4.436159 11.377571 4.571691 27 C 4.318622 4.307265 5.220208 11.593870 4.644881 28 C 5.384461 4.840114 6.568734 12.923458 5.462029 29 C 6.077290 5.305171 7.225926 13.985095 6.143826 30 C 5.838426 5.262091 6.684972 13.814208 6.087941 31 C 4.854492 4.757392 5.348724 12.572527 5.350172 32 H 2.099379 2.151779 6.388375 9.748126 1.080648 33 H 3.230186 2.150226 6.131341 12.296012 3.149486 34 H 3.196836 4.953860 1.989095 8.185381 4.315639 35 H 5.108311 6.105177 3.321275 10.944459 6.143879 36 H 6.963912 8.968296 3.350659 7.705474 8.270295 37 H 6.962692 9.159951 4.068344 5.637023 8.184513 38 H 8.148855 10.386801 5.836385 3.486446 9.215192 39 H 6.656495 8.724240 4.893687 3.488569 7.530048 40 H 5.151293 7.234389 2.520580 5.648860 6.243743 41 H 4.115234 4.381586 4.989538 10.819220 4.448706 42 H 7.014192 6.012404 8.301158 14.995917 6.952482 43 H 6.635109 5.943181 7.431669 14.705193 6.862536 44 H 3.262833 3.973283 4.035706 10.906529 4.128596 45 H 2.517045 4.195414 2.730773 9.136755 3.752603 46 H 5.578990 6.864235 2.969691 9.615416 6.578055 47 H 6.621084 7.852123 3.465583 10.532061 7.696647 48 H 6.030030 6.830249 4.170485 11.310943 6.892784 11 12 13 14 15 11 C 0.000000 12 C 2.526196 0.000000 13 C 3.337455 1.550170 0.000000 14 C 4.755683 2.547985 1.560059 0.000000 15 C 5.826003 3.914212 2.550751 1.534577 0.000000 16 C 5.433964 2.956615 2.519087 1.506595 2.483368 17 C 7.215305 4.762319 4.811560 3.914158 4.678266 18 C 6.676630 4.354648 4.269940 3.670102 4.345214 19 C 10.405468 8.932840 8.939943 8.923904 9.256592 20 C 7.401354 5.332681 5.288848 4.937124 5.476670 21 C 8.389607 6.364597 6.525121 6.143609 6.766535 22 C 9.275362 7.444714 7.595371 7.343220 7.880857 23 C 9.276373 7.635766 7.630912 7.538011 7.919876 24 C 8.393863 6.804065 6.610696 6.600955 6.860533 25 C 7.410515 5.606933 5.353543 5.237970 5.549806 26 C 3.204847 2.506217 1.524008 2.531158 3.007444 27 C 3.585792 3.567372 2.536667 3.624137 3.676920 28 C 4.216075 4.697443 3.806866 4.769540 4.686273 29 C 4.522016 5.053060 4.347782 5.121564 5.140116 30 C 4.220701 4.367319 3.843092 4.414620 4.682504 31 C 3.565551 3.090522 2.553928 3.112108 3.645289 32 H 3.131690 4.459109 5.181262 6.615916 7.564971 33 H 1.081526 2.858229 3.533801 4.812070 5.838699 34 H 4.330558 2.639185 1.931182 2.516930 3.080909 35 H 4.882055 2.764148 2.165460 1.093078 2.160176 36 H 8.138610 5.719249 5.869598 4.950119 5.679285 37 H 8.625078 6.510608 6.806998 6.303877 7.043738 38 H 10.114057 8.304097 8.555273 8.274771 8.862252 39 H 8.648571 7.269316 6.960566 7.081616 7.203353 40 H 6.857376 5.126908 4.641878 4.613481 4.772159 41 H 3.893038 3.818179 2.738815 3.875532 3.820463 42 H 5.345605 6.097973 5.430693 6.173528 6.109561 43 H 4.877127 5.043948 4.688095 5.085036 5.399723 44 H 2.739809 1.091309 2.188556 2.812824 4.236294 45 H 3.312781 1.091497 2.178737 2.764244 4.187536 46 H 5.995621 4.196729 2.768766 2.164384 1.091919 47 H 6.786052 4.711300 3.502286 2.170087 1.092080 48 H 5.787715 4.240021 2.811286 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737538 6.609164 5.702665 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715907 3.024816 2.502025 3.721409 1.400894 22 C 5.973022 4.402656 3.774264 2.455102 2.421011 23 C 6.315639 5.195995 4.264348 1.438329 2.790114 24 C 5.539663 4.938894 3.764967 2.455423 2.420930 25 C 4.155423 3.758404 2.487088 3.722705 1.400266 26 C 3.861099 6.236590 5.760363 10.324581 6.780055 27 C 4.887742 7.254514 6.588928 10.604575 7.422732 28 C 6.137822 8.539381 7.938890 11.952572 8.804184 29 C 6.574855 8.973965 8.562235 12.974726 9.576883 30 C 5.853881 8.177509 7.947016 12.754512 9.093681 31 C 4.505688 6.812054 6.585292 11.493598 7.752662 32 H 6.794401 8.027947 7.129965 8.996375 7.234705 33 H 5.689549 7.596763 7.198251 11.304576 8.074363 34 H 2.498514 4.254647 3.238599 7.131603 3.837378 35 H 2.120639 4.258131 4.328279 9.804370 5.703435 36 H 3.489110 1.079825 2.209507 6.601057 2.936012 37 H 4.817915 2.735731 2.724553 4.588809 2.160536 38 H 6.862122 5.069346 4.649797 2.672808 3.405717 39 H 6.185192 5.879160 4.636420 2.673509 3.405666 40 H 3.775452 4.026354 2.685159 4.598349 2.150296 41 H 4.926457 7.183801 6.342026 9.873595 6.990621 42 H 7.640132 10.040752 9.640469 14.000255 10.650483 43 H 6.487057 8.716800 8.629860 13.627471 9.850505 44 H 3.345126 5.071577 4.942251 9.817322 6.063202 45 H 2.569447 3.921486 3.503308 8.052636 4.427161 46 H 2.756641 4.792194 4.175597 8.556180 5.070464 47 H 2.695586 4.495169 4.396658 9.427707 5.582086 48 H 3.437607 5.711941 5.400005 10.231277 6.522209 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791004 2.428474 1.398923 0.000000 25 C 2.416862 2.791649 2.407601 1.387000 0.000000 26 C 8.039703 9.088894 9.052707 7.960432 6.744946 27 C 8.742989 9.662102 9.429788 8.224132 7.130905 28 C 10.124852 11.048132 10.798517 9.574719 8.501723 29 C 10.856424 11.878743 11.758054 10.592740 9.439697 30 C 10.305047 11.424550 11.465016 10.395846 9.157451 31 C 8.941644 10.082128 10.177888 9.157418 7.889920 32 H 8.031693 8.485588 8.196328 7.411102 6.896014 33 H 9.086054 10.059221 10.122935 9.227768 8.162428 34 H 5.161045 6.046585 5.877828 4.761845 3.580747 35 H 6.797577 8.069322 8.395012 7.546211 6.170059 36 H 2.925180 4.245387 5.260725 5.278621 4.282394 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875633 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145665 1.083807 41 H 8.332257 9.136741 8.770685 7.509929 6.517887 42 H 11.935846 12.948638 12.801984 11.617383 10.484457 43 H 11.011482 12.183018 12.309354 11.289484 10.019125 44 H 7.008718 8.169513 8.489997 7.733543 6.498902 45 H 5.361578 6.453525 6.740558 6.028541 4.845765 46 H 6.427438 7.413072 7.282457 6.126882 4.895394 47 H 6.781936 7.935318 8.076691 7.110738 5.798514 48 H 7.826860 8.927786 8.917613 7.806816 6.524836 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540754 5.471660 6.257550 7.030339 7.084571 33 H 3.038497 3.522544 3.890555 3.874919 3.430511 34 H 3.200153 3.616441 5.002471 5.883955 5.639436 35 H 2.741853 4.021309 4.968898 5.020345 4.064575 36 H 7.287553 8.328411 9.606751 10.007813 9.164824 37 H 8.326343 9.168270 10.531929 11.147218 10.472170 38 H 10.062381 10.680536 12.066687 12.865782 12.364968 39 H 8.198365 8.280099 9.582919 10.695518 10.638745 40 H 5.936227 6.206502 7.557935 8.548021 8.358884 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874755 3.381178 2.166664 1.083613 44 H 2.743357 3.986074 4.912568 4.963869 4.030675 45 H 3.457080 4.471202 5.688122 6.112649 5.416166 46 H 3.348593 3.696515 4.803834 5.520223 5.293092 47 H 4.008414 4.732345 5.658975 5.992655 5.437892 48 H 2.668313 3.178567 3.940600 4.284059 3.914595 31 32 33 34 35 31 C 0.000000 32 H 6.387100 0.000000 33 H 2.975620 4.164453 0.000000 34 H 4.435080 4.943900 4.908542 0.000000 35 H 2.795157 7.125465 4.727475 3.521263 0.000000 36 H 7.803604 8.848456 8.522580 5.294951 5.201031 37 H 9.090488 8.496021 9.251901 5.689629 6.804102 38 H 11.009097 9.252778 10.899745 7.070271 8.938490 39 H 9.472647 7.447786 9.512676 5.041693 8.089525 40 H 7.147430 6.504724 7.574842 2.790633 5.628686 41 H 3.371744 5.127946 4.106762 3.184374 4.515701 42 H 3.388299 7.790152 4.636844 6.936791 6.027322 43 H 2.134360 7.878973 3.949432 6.557289 4.532514 44 H 2.796473 5.164342 2.700420 3.627720 2.583753 45 H 4.097985 4.600121 3.801250 2.521757 3.093846 46 H 4.290352 7.312742 6.170772 2.632717 3.062786 47 H 4.443582 8.541667 6.760776 3.904569 2.515628 48 H 3.114255 7.776418 5.645527 3.731975 2.484138 36 37 38 39 40 36 H 0.000000 37 H 2.306170 0.000000 38 H 4.709964 2.464869 0.000000 39 H 6.292952 4.959580 4.301173 0.000000 40 H 4.751904 4.297531 4.959421 2.479879 0.000000 41 H 8.260567 8.870309 10.178185 7.461119 5.545953 42 H 11.070025 12.230319 13.939957 11.681307 9.573502 43 H 9.652078 11.092735 13.090102 11.586767 9.265013 44 H 5.958080 7.007023 8.971803 8.262519 6.071511 45 H 4.827733 5.469965 7.274737 6.601169 4.537671 46 H 5.805232 6.863078 8.440608 6.355002 4.010111 47 H 5.388728 6.970694 8.869176 7.527338 5.132206 48 H 6.710769 8.106393 9.919730 8.072636 5.681708 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479968 5.961039 4.502697 0.000000 45 H 4.552118 7.167962 6.064814 1.778415 0.000000 46 H 3.525000 6.483658 6.129861 4.755633 4.375155 47 H 4.897462 6.913617 6.022617 4.918731 4.847412 48 H 3.518082 5.187035 4.626090 4.443800 4.750879 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775862 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361362 0.0722607 0.0650451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9198995661 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000015 0.000011 -0.000011 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1623. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1106 588. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2176. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1278 224. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000091 -0.000003382 -0.000001524 2 9 -0.000001013 -0.000001440 -0.000000334 3 9 0.000001368 0.000003433 0.000001112 4 8 0.000000544 0.000001000 0.000000298 5 7 -0.000002211 0.000000914 0.000001108 6 7 -0.000002382 0.000001576 0.000001425 7 7 -0.000003275 0.000002503 0.000002164 8 7 0.000000698 -0.000001019 -0.000000717 9 7 0.000001211 0.000001229 0.000000149 10 6 -0.000002965 0.000002521 0.000002063 11 6 -0.000002810 0.000001338 0.000001497 12 6 -0.000001536 -0.000000315 0.000000363 13 6 -0.000000111 0.000000026 0.000000002 14 6 0.000000648 -0.000001210 -0.000000742 15 6 0.000002171 -0.000000894 -0.000001060 16 6 0.000000400 -0.000001759 -0.000000939 17 6 -0.000000003 -0.000003063 -0.000001416 18 6 0.000000422 -0.000001753 -0.000000971 19 6 0.000001052 0.000000716 -0.000000049 20 6 0.000000594 -0.000001153 -0.000000622 21 6 0.000000047 -0.000001747 -0.000000792 22 6 0.000000291 -0.000001197 -0.000000615 23 6 0.000000917 0.000000081 -0.000000242 24 6 0.000001449 0.000000705 -0.000000064 25 6 0.000001314 0.000000072 -0.000000372 26 6 0.000000044 0.000000562 0.000000222 27 6 0.000000703 0.000001768 0.000000576 28 6 0.000000760 0.000002225 0.000000784 29 6 0.000000246 0.000001502 0.000000573 30 6 -0.000000342 0.000000230 0.000000238 31 6 -0.000000431 -0.000000194 0.000000046 32 1 -0.000003187 0.000003315 0.000002490 33 1 -0.000002850 0.000001002 0.000001329 34 1 0.000000576 0.000000634 0.000000122 35 1 0.000000190 -0.000001963 -0.000000936 36 1 -0.000000059 -0.000003850 -0.000001697 37 1 -0.000000496 -0.000002718 -0.000001081 38 1 -0.000000184 -0.000001656 -0.000000689 39 1 0.000001955 0.000001698 0.000000149 40 1 0.000001664 0.000000610 -0.000000274 41 1 0.000001085 0.000002381 0.000000740 42 1 0.000000352 0.000001881 0.000000738 43 1 -0.000000747 -0.000000387 0.000000064 44 1 -0.000002104 -0.000000994 0.000000179 45 1 -0.000001706 -0.000000661 0.000000252 46 1 0.000002630 -0.000000176 -0.000000902 47 1 0.000002664 -0.000001785 -0.000001641 48 1 0.000002322 -0.000000606 -0.000001004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003850 RMS 0.000001444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000071 RMS 0.000000018 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= -4.00D-11 DEPred=-3.72D-11 R= 1.08D+00 Trust test= 1.08D+00 RLast= 7.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04585 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-2.92961822D-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= 2.21330454D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000260 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 -0.00000 0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 -0.00000 0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 0.00000 0.00000 0.00000 0.00000 2.65472 R6 1.84069 0.00000 0.00000 0.00000 0.00000 1.84069 R7 2.54744 -0.00000 0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 -0.00000 0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 0.00000 0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 -0.00000 0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 -0.00000 0.00000 0.00000 0.00000 2.56916 R12 2.49454 0.00000 0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 0.00000 0.00000 -0.00000 -0.00000 2.45928 R14 2.61010 0.00000 0.00000 0.00000 0.00000 2.61010 R15 2.18792 -0.00000 0.00000 -0.00000 -0.00000 2.18792 R16 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R17 2.04379 0.00000 0.00000 0.00000 0.00000 2.04379 R18 2.92940 -0.00000 0.00000 0.00000 0.00000 2.92940 R19 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.94808 0.00000 0.00000 0.00000 0.00000 2.94808 R22 2.87996 -0.00000 0.00000 0.00000 0.00000 2.87996 R23 2.89993 -0.00000 0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 -0.00000 0.00000 0.00000 0.00000 2.84705 R25 2.06562 -0.00000 0.00000 -0.00000 -0.00000 2.06562 R26 2.06343 0.00000 0.00000 0.00000 0.00000 2.06343 R27 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58320 0.00000 0.00000 0.00000 0.00000 2.58320 R30 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 0.00000 0.00000 0.00000 0.00000 2.78605 R32 2.71805 -0.00000 0.00000 -0.00000 -0.00000 2.71805 R33 2.64731 0.00000 0.00000 0.00000 0.00000 2.64731 R34 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R35 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04983 0.00000 0.00000 -0.00000 -0.00000 2.04983 R37 2.64540 -0.00000 0.00000 -0.00000 -0.00000 2.64540 R38 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 R39 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R40 2.62105 0.00000 0.00000 0.00000 0.00000 2.62105 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63477 0.00000 0.00000 0.00000 0.00000 2.63477 R44 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R45 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R46 2.04525 0.00000 0.00000 0.00000 0.00000 2.04525 R47 2.61831 0.00000 0.00000 0.00000 0.00000 2.61831 R48 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61669 -0.00000 0.00000 -0.00000 -0.00000 2.61669 R51 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 A1 1.56220 0.00000 0.00000 0.00000 0.00000 1.56220 A2 1.87019 0.00000 0.00000 0.00000 0.00000 1.87019 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11010 -0.00000 0.00000 -0.00000 -0.00000 2.11010 A5 2.25696 0.00000 0.00000 0.00000 0.00000 2.25696 A6 1.79034 -0.00000 0.00000 -0.00000 -0.00000 1.79034 A7 1.78701 -0.00000 0.00000 0.00000 0.00000 1.78701 A8 1.95474 -0.00000 0.00000 0.00000 0.00000 1.95474 A9 2.00678 -0.00000 0.00000 -0.00000 -0.00000 2.00678 A10 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A11 2.15231 -0.00000 0.00000 0.00000 0.00000 2.15231 A12 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A13 2.14307 0.00000 0.00000 0.00000 0.00000 2.14307 A14 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94488 -0.00000 0.00000 -0.00000 -0.00000 1.94488 A16 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A17 1.85871 0.00000 0.00000 0.00000 0.00000 1.85871 A18 1.93203 -0.00000 0.00000 -0.00000 -0.00000 1.93203 A19 1.91832 0.00000 0.00000 0.00000 0.00000 1.91832 A20 1.90455 -0.00000 0.00000 -0.00000 -0.00000 1.90455 A21 1.91323 -0.00000 0.00000 0.00000 0.00000 1.91323 A22 1.93146 -0.00000 0.00000 0.00000 0.00000 1.93146 A23 1.86668 0.00000 0.00000 -0.00000 -0.00000 1.86668 A24 1.92012 0.00000 0.00000 0.00000 0.00000 1.92012 A25 1.90626 -0.00000 0.00000 -0.00000 -0.00000 1.90626 A26 1.92525 0.00000 0.00000 0.00000 0.00000 1.92525 A27 1.93770 -0.00000 0.00000 -0.00000 -0.00000 1.93770 A28 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A29 1.88702 0.00000 0.00000 0.00000 0.00000 1.88702 A30 1.91087 -0.00000 0.00000 -0.00000 -0.00000 1.91087 A31 1.91011 -0.00000 0.00000 -0.00000 -0.00000 1.91011 A32 1.88964 0.00000 0.00000 0.00000 0.00000 1.88964 A33 1.91705 0.00000 0.00000 -0.00000 -0.00000 1.91705 A34 1.92474 -0.00000 0.00000 0.00000 0.00000 1.92474 A35 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A36 1.90015 -0.00000 0.00000 -0.00000 -0.00000 1.90015 A37 1.89871 -0.00000 0.00000 -0.00000 -0.00000 1.89871 A38 1.89408 -0.00000 0.00000 -0.00000 -0.00000 1.89408 A39 1.98777 0.00000 0.00000 -0.00000 -0.00000 1.98777 A40 2.13580 0.00000 0.00000 0.00000 0.00000 2.13580 A41 2.15944 -0.00000 0.00000 -0.00000 -0.00000 2.15944 A42 1.92602 -0.00000 0.00000 -0.00000 -0.00000 1.92602 A43 2.11003 0.00000 0.00000 0.00000 0.00000 2.11003 A44 2.24687 -0.00000 0.00000 -0.00000 -0.00000 2.24687 A45 1.99397 0.00000 0.00000 0.00000 0.00000 1.99397 A46 2.08477 -0.00000 0.00000 -0.00000 -0.00000 2.08477 A47 2.20435 0.00000 0.00000 0.00000 0.00000 2.20435 A48 2.11087 0.00000 0.00000 0.00000 0.00000 2.11087 A49 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A50 2.08159 0.00000 0.00000 0.00000 0.00000 2.08159 A51 2.10532 -0.00000 0.00000 -0.00000 -0.00000 2.10532 A52 2.09789 0.00000 0.00000 -0.00000 -0.00000 2.09789 A53 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A54 2.08665 0.00000 0.00000 0.00000 0.00000 2.08665 A55 2.10323 -0.00000 0.00000 -0.00000 -0.00000 2.10323 A56 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A57 2.09026 -0.00000 0.00000 -0.00000 -0.00000 2.09026 A58 2.09188 -0.00000 0.00000 -0.00000 -0.00000 2.09188 A59 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A60 2.08712 0.00000 0.00000 -0.00000 -0.00000 2.08712 A61 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A62 2.10304 -0.00000 0.00000 -0.00000 -0.00000 2.10304 A63 2.10460 -0.00000 0.00000 -0.00000 -0.00000 2.10460 A64 2.08331 -0.00000 0.00000 -0.00000 -0.00000 2.08331 A65 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 A66 2.10619 0.00000 0.00000 -0.00000 -0.00000 2.10619 A67 2.12969 -0.00000 0.00000 0.00000 0.00000 2.12969 A68 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 A69 2.08798 -0.00000 0.00000 -0.00000 -0.00000 2.08798 A70 2.09456 0.00000 0.00000 -0.00000 -0.00000 2.09456 A71 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A72 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 A73 2.07361 -0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.14102 -0.00000 0.00000 -0.00000 -0.00000 2.14102 A75 2.06273 -0.00000 0.00000 0.00000 0.00000 2.06273 A76 2.09680 -0.00000 0.00000 -0.00000 -0.00000 2.09680 A77 2.12366 0.00000 0.00000 0.00000 0.00000 2.12366 A78 2.07872 0.00000 0.00000 0.00000 0.00000 2.07872 A79 2.12408 -0.00000 0.00000 -0.00000 -0.00000 2.12408 A80 2.08038 -0.00000 0.00000 -0.00000 -0.00000 2.08038 A81 2.07886 -0.00000 0.00000 -0.00000 -0.00000 2.07886 A82 2.05521 0.00000 0.00000 0.00000 0.00000 2.05521 A83 2.14905 0.00000 0.00000 0.00000 0.00000 2.14905 A84 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A85 3.14239 -0.00000 0.00000 -0.00000 -0.00000 3.14239 D1 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D2 3.12117 -0.00000 0.00000 -0.00000 -0.00000 3.12117 D3 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D4 -3.11191 0.00000 0.00000 0.00000 0.00000 -3.11191 D5 1.22208 0.00000 0.00000 -0.00000 -0.00000 1.22208 D6 -0.89884 -0.00000 0.00000 -0.00000 -0.00000 -0.89884 D7 -2.99643 -0.00000 0.00000 -0.00000 -0.00000 -2.99643 D8 0.00661 0.00000 0.00000 0.00000 0.00000 0.00661 D9 3.08373 -0.00000 0.00000 -0.00000 -0.00000 3.08373 D10 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D11 3.14142 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-0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D121 3.13044 0.00000 0.00000 0.00000 0.00000 3.13044 D122 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D123 -0.01003 0.00000 0.00000 0.00000 0.00000 -0.01003 D124 -3.13907 -0.00000 0.00000 -0.00000 -0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.864996D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963071 7.943607 6.660925 2 9 0 -2.017618 10.800398 2.891144 3 9 0 2.343909 9.541012 -0.062686 4 8 0 1.107460 8.410656 4.434435 5 7 0 1.136169 11.165359 5.059631 6 7 0 2.178874 10.894557 5.869978 7 7 0 2.712440 12.542357 4.419272 8 7 0 -0.481845 7.355707 6.489846 9 7 0 3.710813 4.230079 12.044761 10 6 0 3.096956 11.744484 5.450724 11 6 0 1.473364 12.143677 4.199515 12 6 0 -0.086383 10.390969 5.135930 13 6 0 -0.045357 9.171864 4.179309 14 6 0 -1.329333 8.305124 4.363566 15 6 0 -1.300565 7.076333 3.444777 16 6 0 -1.461625 7.858341 5.796295 17 6 0 -2.194860 7.254229 8.033323 18 6 0 -0.875567 7.013294 7.768698 19 6 0 2.937374 4.703024 11.324611 20 6 0 0.107868 6.426486 8.697199 21 6 0 -0.142421 6.376749 10.074656 22 6 0 0.779865 5.809639 10.939790 23 6 0 1.975710 5.289871 10.430407 24 6 0 2.242105 5.342190 9.058079 25 6 0 1.310313 5.908377 8.200779 26 6 0 0.057525 9.665801 2.741240 27 6 0 1.171722 9.358318 1.961510 28 6 0 1.260257 9.850192 0.668259 29 6 0 0.278751 10.647980 0.102638 30 6 0 -0.837665 10.960989 0.871646 31 6 0 -0.925916 10.468064 2.162621 32 1 0 4.074909 11.795122 5.907718 33 1 0 0.791971 12.527170 3.452298 34 1 0 0.984167 7.984354 5.301524 35 1 0 -2.195673 8.924095 4.116280 36 1 0 -2.751517 7.048810 8.935519 37 1 0 -1.056131 6.799142 10.478813 38 1 0 0.585202 5.774206 12.005611 39 1 0 3.171192 4.938549 8.671781 40 1 0 1.505909 5.946684 7.135456 41 1 0 1.964075 8.743447 2.368301 42 1 0 0.391087 11.011753 -0.911542 43 1 0 -1.638638 11.581028 0.486665 44 1 0 -0.933298 11.037685 4.900455 45 1 0 -0.173293 10.049973 6.169146 46 1 0 -0.411245 6.478192 3.653643 47 1 0 -2.187181 6.460191 3.608848 48 1 0 -1.280146 7.382880 2.396568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823524 0.000000 3 F 8.713363 5.416095 0.000000 4 O 4.663112 4.225958 4.799022 0.000000 5 N 5.454136 3.844724 5.507747 2.824904 0.000000 6 N 5.981079 5.147122 6.087349 3.062430 1.348047 7 N 7.641004 5.267167 5.406648 4.432511 2.188793 8 N 2.555656 5.212979 7.462984 2.804197 4.379147 9 N 9.344341 12.640123 13.291528 9.064862 10.174426 10 C 7.255010 5.796689 5.984986 4.013147 2.081592 11 C 6.586432 3.962725 5.069327 3.758260 1.345588 12 C 4.073147 2.989375 5.801238 2.416402 1.449184 13 C 4.022448 2.863792 4.882559 1.404818 2.478910 14 C 2.842121 2.977945 5.883183 2.440107 3.839812 15 C 3.722862 3.832667 5.626645 2.925478 5.026486 16 C 1.734704 4.171897 7.186176 2.959714 4.269376 17 C 1.717227 6.248899 9.559036 5.019426 5.935953 18 C 2.539747 6.279886 8.836570 4.123388 5.350306 19 C 8.189420 11.526200 12.386641 8.035524 9.179112 20 C 3.984813 7.573577 9.562204 4.807002 6.061866 21 C 4.697304 8.642214 10.906883 6.124628 7.050961 22 C 6.072239 9.874932 11.722792 7.013719 7.961593 23 C 6.755950 10.156429 11.327523 6.815044 8.004463 24 C 6.293455 9.271913 10.041356 5.664008 7.149824 25 C 4.977462 7.949793 9.085660 4.526355 6.126418 26 C 5.239645 2.369810 3.620101 2.354710 2.964302 27 C 6.417353 3.621561 2.346225 2.649066 3.586783 28 C 7.575198 4.072908 1.343195 4.034811 4.585762 29 C 7.799626 3.615565 2.348954 4.945386 5.057136 30 C 6.865690 2.344451 3.607177 4.793869 4.634329 31 C 5.545955 1.353885 4.062410 3.678136 3.623683 32 H 8.058204 6.870814 6.612345 4.736130 3.122827 33 H 6.738299 3.345209 4.866288 4.243797 2.134601 34 H 4.174964 4.769774 5.748637 0.974052 3.193808 35 H 2.832927 2.247926 6.200979 3.357905 4.124845 36 H 2.453405 7.151747 10.636829 6.083263 6.861675 37 H 4.418426 8.631757 11.410580 6.619109 7.296408 38 H 6.772164 10.728969 12.764234 8.034072 8.809922 39 H 7.120611 9.731433 9.907472 5.854026 7.480783 40 H 4.917791 7.347650 8.089171 3.677693 5.628528 41 H 6.583551 4.512016 2.586519 2.261294 3.714074 42 H 8.832109 4.506323 2.587884 5.988185 6.019439 43 H 7.287417 2.556273 4.508229 5.759966 5.365106 44 H 4.097872 2.295514 6.132934 3.359039 2.079502 45 H 3.530083 3.835357 6.740258 2.708673 2.046900 46 H 4.207494 4.673682 5.548228 2.578859 5.132332 47 H 3.481049 4.402414 6.595635 3.916703 5.940373 48 H 4.618592 3.530992 4.882545 3.303011 5.218969 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470695 6.433667 0.000000 9 N 9.213579 11.324257 7.629220 0.000000 10 C 1.319479 1.359539 5.757512 10.016208 0.000000 11 C 2.201929 1.320056 5.656245 11.365698 2.088283 12 C 2.433889 3.602149 3.346983 10.005359 3.473433 13 C 3.282261 4.361566 2.971116 10.019750 4.255467 14 C 4.613238 5.856039 2.478043 10.050364 5.709917 15 C 5.706744 6.850640 3.165565 10.352526 6.719646 16 C 4.741019 6.423318 1.301393 8.886041 6.000181 17 C 6.087824 8.068907 2.308038 7.753327 7.405101 18 C 5.291404 7.393443 1.381205 6.860458 6.598341 19 C 8.286340 10.449376 6.488662 1.157800 9.171160 20 C 5.678548 7.904956 2.466499 5.386241 6.910524 21 C 6.593808 8.840153 3.731544 4.830830 7.790178 22 C 7.315505 9.569822 4.876909 3.508051 8.409586 23 C 7.228505 9.448548 5.082841 2.596128 8.229001 24 C 6.402872 8.578004 4.250879 3.509154 7.398185 25 C 5.572165 7.763726 2.869475 4.832730 6.694403 26 C 3.974791 4.258984 4.436158 11.377569 4.571692 27 C 4.318623 4.307263 5.220207 11.593868 4.644881 28 C 5.384462 4.840113 6.568733 12.923455 5.462030 29 C 6.077292 5.305171 7.225925 13.985092 6.143828 30 C 5.838428 5.262093 6.684971 13.814207 6.087944 31 C 4.854494 4.757394 5.348723 12.572525 5.350174 32 H 2.099379 2.151779 6.388371 9.748114 1.080648 33 H 3.230186 2.150226 6.131340 12.296006 3.149486 34 H 3.196833 4.953856 1.989095 8.185379 4.315636 35 H 5.108311 6.105178 3.321275 10.944458 6.143879 36 H 6.963912 8.968298 3.350659 7.705474 8.270295 37 H 6.962689 9.159950 4.068344 5.637023 8.184511 38 H 8.148851 10.386797 5.836385 3.486446 9.215187 39 H 6.656488 8.724230 4.893687 3.488569 7.530038 40 H 5.151287 7.234381 2.520580 5.648859 6.243735 41 H 4.115235 4.381581 4.989537 10.819217 4.448705 42 H 7.014194 6.012404 8.301158 14.995914 6.952485 43 H 6.635112 5.943184 7.431668 14.705192 6.862540 44 H 3.262832 3.973283 4.035707 10.906529 4.128596 45 H 2.517045 4.195414 2.730773 9.136755 3.752603 46 H 5.578990 6.864233 2.969692 9.615417 6.578054 47 H 6.621083 7.852122 3.465584 10.532063 7.696646 48 H 6.030031 6.830248 4.170485 11.310943 6.892784 11 12 13 14 15 11 C 0.000000 12 C 2.526196 0.000000 13 C 3.337454 1.550170 0.000000 14 C 4.755683 2.547985 1.560059 0.000000 15 C 5.826001 3.914212 2.550751 1.534577 0.000000 16 C 5.433964 2.956616 2.519087 1.506595 2.483367 17 C 7.215307 4.762321 4.811560 3.914158 4.678265 18 C 6.676629 4.354649 4.269940 3.670102 4.345214 19 C 10.405462 8.932838 8.939942 8.923904 9.256593 20 C 7.401352 5.332682 5.288847 4.937124 5.476670 21 C 8.389606 6.364598 6.525121 6.143609 6.766535 22 C 9.275359 7.444714 7.595371 7.343220 7.880858 23 C 9.276369 7.635765 7.630911 7.538011 7.919876 24 C 8.393857 6.804064 6.610695 6.600955 6.860534 25 C 7.410510 5.606932 5.353542 5.237970 5.549807 26 C 3.204846 2.506216 1.524008 2.531158 3.007443 27 C 3.585788 3.567372 2.536667 3.624137 3.676920 28 C 4.216071 4.697443 3.806866 4.769540 4.686274 29 C 4.522015 5.053059 4.347782 5.121564 5.140116 30 C 4.220702 4.367319 3.843092 4.414620 4.682503 31 C 3.565552 3.090522 2.553928 3.112108 3.645288 32 H 3.131690 4.459109 5.181262 6.615915 7.564970 33 H 1.081526 2.858229 3.533800 4.812070 5.838697 34 H 4.330554 2.639184 1.931182 2.516931 3.080910 35 H 4.882056 2.764148 2.165460 1.093078 2.160175 36 H 8.138613 5.719252 5.869599 4.950119 5.679284 37 H 8.625079 6.510609 6.806998 6.303877 7.043738 38 H 10.114056 8.304098 8.555272 8.274771 8.862253 39 H 8.648564 7.269314 6.960564 7.081615 7.203354 40 H 6.857370 5.126906 4.641876 4.613481 4.772160 41 H 3.893033 3.818178 2.738815 3.875533 3.820464 42 H 5.345604 6.097972 5.430693 6.173528 6.109560 43 H 4.877130 5.043948 4.688095 5.085035 5.399722 44 H 2.739810 1.091309 2.188556 2.812825 4.236294 45 H 3.312782 1.091497 2.178737 2.764244 4.187536 46 H 5.995619 4.196729 2.768766 2.164384 1.091919 47 H 6.786051 4.711301 3.502286 2.170087 1.092080 48 H 5.787713 4.240021 2.811286 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737538 6.609164 5.702665 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715907 3.024816 2.502026 3.721409 1.400894 22 C 5.973022 4.402656 3.774264 2.455102 2.421011 23 C 6.315639 5.195995 4.264348 1.438328 2.790114 24 C 5.539663 4.938894 3.764967 2.455422 2.420930 25 C 4.155423 3.758404 2.487088 3.722705 1.400266 26 C 3.861099 6.236590 5.760363 10.324580 6.780054 27 C 4.887742 7.254515 6.588928 10.604573 7.422731 28 C 6.137823 8.539381 7.938890 11.952569 8.804183 29 C 6.574855 8.973966 8.562235 12.974724 9.576883 30 C 5.853881 8.177510 7.947016 12.754510 9.093681 31 C 4.505688 6.812055 6.585292 11.493596 7.752662 32 H 6.794399 8.027946 7.129961 8.996365 7.234699 33 H 5.689550 7.596766 7.198251 11.304571 8.074362 34 H 2.498514 4.254647 3.238598 7.131601 3.837377 35 H 2.120639 4.258131 4.328279 9.804369 5.703435 36 H 3.489110 1.079825 2.209507 6.601057 2.936012 37 H 4.817915 2.735732 2.724553 4.588809 2.160536 38 H 6.862122 5.069347 4.649797 2.672808 3.405717 39 H 6.185192 5.879160 4.636420 2.673509 3.405666 40 H 3.775452 4.026354 2.685159 4.598348 2.150296 41 H 4.926457 7.183801 6.342026 9.873593 6.990620 42 H 7.640132 10.040753 9.640469 14.000253 10.650482 43 H 6.487057 8.716802 8.629860 13.627469 9.850505 44 H 3.345129 5.071582 4.942254 9.817322 6.063204 45 H 2.569448 3.921489 3.503309 8.052636 4.427162 46 H 2.756641 4.792194 4.175597 8.556181 5.070465 47 H 2.695585 4.495168 4.396658 9.427709 5.582087 48 H 3.437607 5.711940 5.400005 10.231278 6.522209 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791004 2.428474 1.398923 0.000000 25 C 2.416862 2.791649 2.407601 1.387000 0.000000 26 C 8.039703 9.088893 9.052705 7.960431 6.744944 27 C 8.742989 9.662101 9.429786 8.224129 7.130903 28 C 10.124851 11.048131 10.798515 9.574717 8.501722 29 C 10.856423 11.878742 11.758053 10.592738 9.439695 30 C 10.305048 11.424550 11.465015 10.395844 9.157450 31 C 8.941644 10.082128 10.177887 9.157417 7.889918 32 H 8.031687 8.485580 8.196319 7.411091 6.896005 33 H 9.086054 10.059220 10.122931 9.227763 8.162424 34 H 5.161045 6.046584 5.877826 4.761843 3.580745 35 H 6.797577 8.069322 8.395011 7.546211 6.170059 36 H 2.925180 4.245387 5.260725 5.278621 4.282394 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875633 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145665 1.083807 41 H 8.332256 9.136740 8.770683 7.509926 6.517885 42 H 11.935846 12.948637 12.801982 11.617381 10.484455 43 H 11.011483 12.183018 12.309353 11.289483 10.019124 44 H 7.008720 8.169514 8.489998 7.733543 6.498902 45 H 5.361579 6.453526 6.740559 6.028541 4.845765 46 H 6.427438 7.413073 7.282458 6.126884 4.895396 47 H 6.781937 7.935319 8.076693 7.110740 5.798516 48 H 7.826860 8.927786 8.917614 7.806817 6.524837 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540755 5.471660 6.257552 7.030342 7.084574 33 H 3.038494 3.522538 3.890549 3.874915 3.430510 34 H 3.200153 3.616441 5.002471 5.883955 5.639436 35 H 2.741853 4.021309 4.968899 5.020346 4.064575 36 H 7.287554 8.328411 9.606751 10.007814 9.164826 37 H 8.326344 9.168269 10.531929 11.147218 10.472171 38 H 10.062381 10.680535 12.066686 12.865782 12.364968 39 H 8.198363 8.280096 9.582916 10.695515 10.638742 40 H 5.936226 6.206500 7.557933 8.548019 8.358882 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874755 3.381178 2.166664 1.083613 44 H 2.743356 3.986073 4.912566 4.963867 4.030673 45 H 3.457080 4.471202 5.688122 6.112649 5.416165 46 H 3.348592 3.696515 4.803834 5.520222 5.293091 47 H 4.008414 4.732346 5.658976 5.992654 5.437891 48 H 2.668312 3.178567 3.940601 4.284058 3.914594 31 32 33 34 35 31 C 0.000000 32 H 6.387103 0.000000 33 H 2.975620 4.164453 0.000000 34 H 4.435080 4.943896 4.908538 0.000000 35 H 2.795157 7.125465 4.727476 3.521263 0.000000 36 H 7.803606 8.848455 8.522585 5.294951 5.201031 37 H 9.090489 8.496016 9.251902 5.689628 6.804103 38 H 11.009097 9.252771 10.899745 7.070270 8.938490 39 H 9.472645 7.447775 9.512669 5.041691 8.089525 40 H 7.147428 6.504716 7.574837 2.790631 5.628686 41 H 3.371744 5.127945 4.106755 3.184374 4.515702 42 H 3.388299 7.790155 4.636840 6.936790 6.027323 43 H 2.134360 7.878977 3.949433 6.557289 4.532514 44 H 2.796472 5.164342 2.700421 3.627720 2.583754 45 H 4.097985 4.600121 3.801250 2.521758 3.093845 46 H 4.290351 7.312741 6.170769 2.632719 3.062786 47 H 4.443581 8.541666 6.760775 3.904570 2.515628 48 H 3.114253 7.776418 5.645525 3.731976 2.484138 36 37 38 39 40 36 H 0.000000 37 H 2.306171 0.000000 38 H 4.709965 2.464869 0.000000 39 H 6.292952 4.959580 4.301173 0.000000 40 H 4.751904 4.297531 4.959421 2.479880 0.000000 41 H 8.260567 8.870309 10.178184 7.461116 5.545950 42 H 11.070026 12.230319 13.939957 11.681304 9.573500 43 H 9.652080 11.092736 13.090102 11.586765 9.265011 44 H 5.958086 7.007026 8.971805 8.262518 6.071511 45 H 4.827736 5.469967 7.274739 6.601169 4.537670 46 H 5.805230 6.863078 8.440609 6.355004 4.010112 47 H 5.388726 6.970694 8.869177 7.527340 5.132208 48 H 6.710769 8.106394 9.919730 8.072637 5.681708 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479966 5.961037 4.502696 0.000000 45 H 4.552118 7.167962 6.064813 1.778415 0.000000 46 H 3.525000 6.483657 6.129859 4.755634 4.375156 47 H 4.897463 6.913617 6.022616 4.918732 4.847412 48 H 3.518083 5.187035 4.626089 4.443799 4.750879 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775862 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361361 0.0722607 0.0650451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9200025267 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000002 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1880. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 1358 255. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1880. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2787 2668. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 A.U. after 2 cycles NFock= 2 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 0.000000031 -0.000003362 -0.000001530 2 9 -0.000001004 -0.000001424 -0.000000325 3 9 0.000001358 0.000003430 0.000001114 4 8 0.000000548 0.000001001 0.000000295 5 7 -0.000002208 0.000000801 0.000001127 6 7 -0.000002376 0.000001563 0.000001358 7 7 -0.000003210 0.000002540 0.000002153 8 7 0.000000636 -0.000001135 -0.000000669 9 7 0.000001173 0.000001207 0.000000133 10 6 -0.000002967 0.000002559 0.000002072 11 6 -0.000002867 0.000001395 0.000001580 12 6 -0.000001580 -0.000000296 0.000000354 13 6 -0.000000089 0.000000038 0.000000034 14 6 0.000000656 -0.000001246 -0.000000764 15 6 0.000002186 -0.000000917 -0.000001082 16 6 0.000000493 -0.000001709 -0.000000880 17 6 0.000000090 -0.000003010 -0.000001398 18 6 0.000000446 -0.000001756 -0.000001029 19 6 0.000001241 0.000000635 0.000000115 20 6 0.000000600 -0.000001154 -0.000000653 21 6 0.000000056 -0.000001726 -0.000000830 22 6 0.000000181 -0.000001136 -0.000000577 23 6 0.000000839 0.000000122 -0.000000300 24 6 0.000001435 0.000000711 -0.000000207 25 6 0.000001268 0.000000090 -0.000000370 26 6 0.000000025 0.000000544 0.000000213 27 6 0.000000712 0.000001766 0.000000576 28 6 0.000000754 0.000002240 0.000000768 29 6 0.000000242 0.000001502 0.000000589 30 6 -0.000000324 0.000000228 0.000000227 31 6 -0.000000447 -0.000000204 0.000000023 32 1 -0.000003189 0.000003320 0.000002481 33 1 -0.000002860 0.000001010 0.000001329 34 1 0.000000553 0.000000631 0.000000116 35 1 0.000000182 -0.000001944 -0.000000933 36 1 -0.000000066 -0.000003830 -0.000001692 37 1 -0.000000484 -0.000002704 -0.000001076 38 1 -0.000000172 -0.000001648 -0.000000669 39 1 0.000001972 0.000001662 0.000000146 40 1 0.000001663 0.000000591 -0.000000248 41 1 0.000001085 0.000002383 0.000000742 42 1 0.000000349 0.000001878 0.000000741 43 1 -0.000000749 -0.000000391 0.000000060 44 1 -0.000002090 -0.000001018 0.000000202 45 1 -0.000001689 -0.000000668 0.000000226 46 1 0.000002622 -0.000000167 -0.000000901 47 1 0.000002658 -0.000001790 -0.000001639 48 1 0.000002320 -0.000000609 -0.000001004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003830 RMS 0.000001442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000257 RMS 0.000000047 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 Trust test= 0.00D+00 RLast= 9.24D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04585 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-4.15610709D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21330455D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002400 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 -0.00000 0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 -0.00000 0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 0.00000 0.00000 0.00000 0.00000 2.65472 R6 1.84069 0.00000 0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 -0.00000 0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 -0.00000 0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R11 2.56916 -0.00000 0.00000 0.00000 0.00000 2.56916 R12 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 0.00000 0.00000 0.00000 0.00000 2.45928 R14 2.61010 -0.00000 0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 -0.00000 0.00000 -0.00000 -0.00000 2.18792 R16 2.04213 -0.00000 0.00000 0.00000 0.00000 2.04213 R17 2.04379 0.00000 0.00000 0.00000 0.00000 2.04379 R18 2.92940 0.00000 0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 -0.00000 0.00000 0.00000 0.00000 2.06227 R20 2.06263 -0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.94808 -0.00000 0.00000 0.00000 0.00000 2.94809 R22 2.87996 0.00000 0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 0.00000 0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 -0.00000 0.00000 -0.00000 -0.00000 2.84705 R25 2.06562 0.00000 0.00000 -0.00000 -0.00000 2.06562 R26 2.06343 -0.00000 0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58320 0.00000 0.00000 0.00000 0.00000 2.58320 R30 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 0.00000 0.00000 0.00000 0.00000 2.78605 R32 2.71805 0.00000 0.00000 0.00000 0.00000 2.71805 R33 2.64731 -0.00000 0.00000 -0.00000 -0.00000 2.64731 R34 2.64612 0.00000 0.00000 -0.00000 -0.00000 2.64612 R35 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04983 -0.00000 0.00000 0.00000 0.00000 2.04983 R37 2.64540 0.00000 0.00000 -0.00000 -0.00000 2.64540 R38 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R39 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R40 2.62105 0.00000 0.00000 -0.00000 -0.00000 2.62105 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63477 0.00000 0.00000 0.00000 0.00000 2.63477 R44 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R45 2.62003 0.00000 0.00000 -0.00000 -0.00000 2.62003 R46 2.04525 0.00000 0.00000 0.00000 0.00000 2.04525 R47 2.61831 0.00000 0.00000 0.00000 0.00000 2.61831 R48 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61669 -0.00000 0.00000 0.00000 0.00000 2.61669 R51 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 A1 1.56220 -0.00000 0.00000 -0.00000 -0.00000 1.56220 A2 1.87019 -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=-1.278746D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963057 7.943638 6.660933 2 9 0 -2.017619 10.800389 2.891142 3 9 0 2.343914 9.541019 -0.062686 4 8 0 1.107469 8.410664 4.434438 5 7 0 1.136158 11.165372 5.059628 6 7 0 2.178870 10.894575 5.869967 7 7 0 2.712411 12.542391 4.419269 8 7 0 -0.481840 7.355699 6.489845 9 7 0 3.710793 4.230036 12.044758 10 6 0 3.096941 11.744514 5.450713 11 6 0 1.473338 12.143699 4.199516 12 6 0 -0.086386 10.390970 5.135929 13 6 0 -0.045352 9.171865 4.179308 14 6 0 -1.329324 8.305117 4.363565 15 6 0 -1.300542 7.076321 3.444783 16 6 0 -1.461616 7.858343 5.796296 17 6 0 -2.194848 7.254259 8.033332 18 6 0 -0.875561 7.013301 7.768701 19 6 0 2.937359 4.702989 11.324610 20 6 0 0.107869 6.426484 8.697201 21 6 0 -0.142408 6.376771 10.074660 22 6 0 0.779873 5.809649 10.939793 23 6 0 1.975701 5.289848 10.430406 24 6 0 2.242085 5.342144 9.058076 25 6 0 1.310298 5.908341 8.200776 26 6 0 0.057529 9.665801 2.741240 27 6 0 1.171728 9.358323 1.961510 28 6 0 1.260261 9.850195 0.668259 29 6 0 0.278751 10.647978 0.102636 30 6 0 -0.837667 10.960983 0.871643 31 6 0 -0.925915 10.468059 2.162620 32 1 0 4.074896 11.795161 5.907703 33 1 0 0.791937 12.527189 3.452305 34 1 0 0.984175 7.984357 5.301524 35 1 0 -2.195666 8.924080 4.116271 36 1 0 -2.751503 7.048855 8.935533 37 1 0 -1.056105 6.799190 10.478820 38 1 0 0.585218 5.774235 12.005616 39 1 0 3.171160 4.938476 8.671775 40 1 0 1.505885 5.946631 7.135451 41 1 0 1.964083 8.743455 2.368301 42 1 0 0.391085 11.011749 -0.911544 43 1 0 -1.638642 11.581017 0.486661 44 1 0 -0.933308 11.037678 4.900455 45 1 0 -0.173292 10.049973 6.169145 46 1 0 -0.411221 6.478185 3.653658 47 1 0 -2.187157 6.460176 3.608850 48 1 0 -1.280115 7.382862 2.396572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823505 0.000000 3 F 8.713359 5.416095 0.000000 4 O 4.663107 4.225958 4.799023 0.000000 5 N 5.454109 3.844717 5.507749 2.824908 0.000000 6 N 5.981059 5.147115 6.087342 3.062428 1.348047 7 N 7.640976 5.267155 5.406658 4.432521 2.188793 8 N 2.555657 5.212981 7.462987 2.804202 4.379160 9 N 9.344340 12.640132 13.291543 9.064873 10.174462 10 C 7.254989 5.796680 5.984982 4.013150 2.081592 11 C 6.586401 3.962714 5.069340 3.758271 1.345587 12 C 4.073119 2.989373 5.801240 2.416401 1.449184 13 C 4.022437 2.863791 4.882559 1.404818 2.478911 14 C 2.842121 2.977947 5.883182 2.440107 3.839813 15 C 3.722877 3.832675 5.626645 2.925475 5.026487 16 C 1.734703 4.171893 7.186176 2.959715 4.269374 17 C 1.717227 6.248886 9.559035 5.019423 5.935935 18 C 2.539747 6.279882 8.836572 4.123389 5.350307 19 C 8.189420 11.526208 12.386655 8.035535 9.179146 20 C 3.984812 7.573577 9.562209 4.807007 6.061879 21 C 4.697304 8.642207 10.906881 6.124624 7.050956 22 C 6.072238 9.874930 11.722794 7.013718 7.961599 23 C 6.755950 10.156435 11.327534 6.815053 8.004491 24 C 6.293455 9.271925 10.041375 5.664026 7.149870 25 C 4.977461 7.949804 9.085677 4.526374 6.126460 26 C 5.239635 2.369810 3.620101 2.354711 2.964300 27 C 6.417347 3.621561 2.346225 2.649067 3.586785 28 C 7.575191 4.072907 1.343195 4.034811 4.585762 29 C 7.799617 3.615564 2.348954 4.945387 5.057134 30 C 6.865677 2.344451 3.607177 4.793869 4.634325 31 C 5.545942 1.353885 4.062410 3.678136 3.623679 32 H 8.058186 6.870804 6.612337 4.736133 3.122827 33 H 6.738265 3.345197 4.866313 4.243811 2.134601 34 H 4.174960 4.769774 5.748638 0.974052 3.193817 35 H 2.832924 2.247927 6.200974 3.357905 4.124847 36 H 2.453405 7.151731 10.636828 6.083259 6.861652 37 H 4.418426 8.631742 11.410570 6.619098 7.296383 38 H 6.772164 10.728963 12.764232 8.034068 8.809918 39 H 7.120611 9.731452 9.907499 5.854052 7.480847 40 H 4.917789 7.347667 8.089196 3.677725 5.628588 41 H 6.583548 4.512016 2.586519 2.261296 3.714078 42 H 8.832099 4.506323 2.587884 5.988186 6.019437 43 H 7.287402 2.556273 4.508229 5.759966 5.365100 44 H 4.097834 2.295512 6.132939 3.359039 2.079502 45 H 3.530056 3.835358 6.740258 2.708670 2.046900 46 H 4.207507 4.673692 5.548238 2.578858 5.132334 47 H 3.481076 4.402419 6.595633 3.916702 5.940374 48 H 4.618607 3.531006 4.882539 3.303003 5.218967 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470713 6.433684 0.000000 9 N 9.213627 11.324315 7.629221 0.000000 10 C 1.319479 1.359539 5.757531 10.016269 0.000000 11 C 2.201929 1.320056 5.656259 11.365742 2.088283 12 C 2.433889 3.602149 3.346990 10.005379 3.473434 13 C 3.282259 4.361569 2.971120 10.019761 4.255467 14 C 4.613239 5.856041 2.478041 10.050363 5.709918 15 C 5.706741 6.850645 3.165553 10.352507 6.719646 16 C 4.741021 6.423318 1.301393 8.886041 6.000183 17 C 6.087813 8.068890 2.308038 7.753326 7.405089 18 C 5.291411 7.393448 1.381204 6.860458 6.598349 19 C 8.286385 10.449428 6.488663 1.157800 9.171216 20 C 5.678568 7.904977 2.466499 5.386241 6.910548 21 C 6.593810 8.840153 3.731543 4.830830 7.790182 22 C 7.315518 9.569836 4.876908 3.508051 8.409603 23 C 7.228544 9.448592 5.082841 2.596128 8.229049 24 C 6.402931 8.578070 4.250880 3.509154 7.398256 25 C 5.572219 7.763784 2.869476 4.832730 6.694465 26 C 3.974784 4.258985 4.436161 11.377581 4.571687 27 C 4.318616 4.307270 5.220211 11.593881 4.644878 28 C 5.384454 4.840118 6.568736 12.923469 5.462024 29 C 6.077283 5.305170 7.225927 13.985105 6.143819 30 C 5.838420 5.262086 6.684973 13.814218 6.087934 31 C 4.854486 4.757388 5.348726 12.572536 5.350165 32 H 2.099379 2.151779 6.388392 9.748186 1.080648 33 H 3.230186 2.150226 6.131351 12.296046 3.149486 34 H 3.196841 4.953872 1.989100 8.185389 4.315648 35 H 5.108314 6.105178 3.321276 10.944461 6.143881 36 H 6.963896 8.968274 3.350659 7.705472 8.270277 37 H 6.962670 9.159925 4.068342 5.637024 8.184490 38 H 8.148853 10.386797 5.836384 3.486446 9.215191 39 H 6.656567 8.724321 4.893689 3.488569 7.530133 40 H 5.151360 7.234459 2.520581 5.648860 6.243817 41 H 4.115229 4.381595 4.989542 10.819231 4.448706 42 H 7.014185 6.012402 8.301160 14.995928 6.952475 43 H 6.635103 5.943173 7.431670 14.705203 6.862528 44 H 3.262834 3.973282 4.035709 10.906545 4.128596 45 H 2.517047 4.195413 2.730781 9.136773 3.752604 46 H 5.578988 6.864243 2.969675 9.615390 6.578057 47 H 6.621083 7.852126 3.465573 10.532041 7.696647 48 H 6.030023 6.830250 4.170475 11.310923 6.892779 11 12 13 14 15 11 C 0.000000 12 C 2.526196 0.000000 13 C 3.337458 1.550170 0.000000 14 C 4.755685 2.547985 1.560059 0.000000 15 C 5.826006 3.914211 2.550751 1.534577 0.000000 16 C 5.433962 2.956610 2.519086 1.506594 2.483368 17 C 7.215286 4.762301 4.811553 3.914157 4.678272 18 C 6.676630 4.354645 4.269939 3.670101 4.345210 19 C 10.405502 8.932856 8.939952 8.923903 9.256575 20 C 7.401366 5.332686 5.288851 4.937123 5.476660 21 C 8.389601 6.364589 6.525116 6.143606 6.766529 22 C 9.275366 7.444712 7.595370 7.343218 7.880848 23 C 9.276402 7.635780 7.630919 7.538010 7.919860 24 C 8.393910 6.804091 6.610711 6.600955 6.860513 25 C 7.410557 5.606958 5.353558 5.237970 5.549787 26 C 3.204850 2.506216 1.524008 2.531158 3.007447 27 C 3.585799 3.567373 2.536667 3.624137 3.676921 28 C 4.216081 4.697444 3.806866 4.769539 4.686275 29 C 4.522018 5.053060 4.347782 5.121563 5.140121 30 C 4.220699 4.367319 3.843092 4.414620 4.682510 31 C 3.565548 3.090522 2.553927 3.112108 3.645295 32 H 3.131690 4.459109 5.181262 6.615917 7.564969 33 H 1.081526 2.858229 3.533806 4.812072 5.838706 34 H 4.330569 2.639188 1.931183 2.516929 3.080901 35 H 4.882056 2.764151 2.165461 1.093078 2.160175 36 H 8.138586 5.719228 5.869591 4.950119 5.679294 37 H 8.625052 6.510585 6.806986 6.303873 7.043737 38 H 10.114051 8.304089 8.555268 8.274768 8.862245 39 H 8.648637 7.269353 6.960588 7.081616 7.203328 40 H 6.857435 5.126945 4.641901 4.613482 4.772134 41 H 3.893049 3.818180 2.738816 3.875532 3.820462 42 H 5.345607 6.097973 5.430693 6.173527 6.109565 43 H 4.877123 5.043948 4.688095 5.085035 5.399730 44 H 2.739807 1.091309 2.188556 2.812823 4.236294 45 H 3.312781 1.091497 2.178736 2.764246 4.187535 46 H 5.995629 4.196729 2.768769 2.164384 1.091919 47 H 6.786055 4.711300 3.502286 2.170087 1.092080 48 H 5.787718 4.240021 2.811284 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737538 6.609163 5.702665 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715906 3.024817 2.502026 3.721409 1.400894 22 C 5.973022 4.402656 3.774264 2.455102 2.421011 23 C 6.315639 5.195994 4.264347 1.438329 2.790114 24 C 5.539664 4.938893 3.764966 2.455423 2.420930 25 C 4.155424 3.758402 2.487088 3.722705 1.400266 26 C 3.861098 6.236584 5.760363 10.324590 6.780058 27 C 4.887742 7.254512 6.588929 10.604585 7.422735 28 C 6.137822 8.539378 7.938891 11.952582 8.804188 29 C 6.574854 8.973960 8.562234 12.974736 9.576886 30 C 5.853878 8.177501 7.947014 12.754521 9.093683 31 C 4.505685 6.812046 6.585289 11.493606 7.752664 32 H 6.794403 8.027937 7.129973 8.996431 7.234728 33 H 5.689545 7.596742 7.198249 11.304606 8.074372 34 H 2.498515 4.254646 3.238600 7.131610 3.837382 35 H 2.120639 4.258130 4.328279 9.804372 5.703436 36 H 3.489110 1.079825 2.209507 6.601055 2.936010 37 H 4.817913 2.735733 2.724553 4.588809 2.160536 38 H 6.862121 5.069347 4.649797 2.672808 3.405717 39 H 6.185193 5.879158 4.636420 2.673509 3.405666 40 H 3.775453 4.026352 2.685159 4.598349 2.150295 41 H 4.926458 7.183800 6.342028 9.873606 6.990626 42 H 7.640130 10.040747 9.640468 14.000265 10.650486 43 H 6.487054 8.716791 8.629857 13.627479 9.850507 44 H 3.345117 5.071554 4.942244 9.817336 6.063203 45 H 2.569444 3.921467 3.503304 8.052652 4.427165 46 H 2.756639 4.792198 4.175588 8.556156 5.070448 47 H 2.695589 4.495183 4.396657 9.427689 5.582078 48 H 3.437607 5.711947 5.400000 10.231259 6.522199 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428475 1.398923 0.000000 25 C 2.416863 2.791650 2.407601 1.387000 0.000000 26 C 8.039698 9.088893 9.052714 7.960447 6.744959 27 C 8.742986 9.662101 9.429796 8.224147 7.130920 28 C 10.124848 11.048132 10.798525 9.574734 8.501738 29 C 10.856419 11.878742 11.758062 10.592755 9.439710 30 C 10.305042 11.424549 11.465023 10.395860 9.157463 31 C 8.941639 10.082127 10.177895 9.157431 7.889931 32 H 8.031696 8.485603 8.196375 7.411172 6.896074 33 H 9.086046 10.059223 10.122959 9.227810 8.162465 34 H 5.161042 6.046584 5.877834 4.761860 3.580763 35 H 6.797577 8.069323 8.395013 7.546214 6.170061 36 H 2.925181 4.245386 5.260723 5.278618 4.282391 37 H 1.084723 2.136001 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332254 9.136741 8.770694 7.509945 6.517904 42 H 11.935842 12.948637 12.801992 11.617398 10.484470 43 H 11.011477 12.183016 12.309360 11.289497 10.019136 44 H 7.008707 8.169509 8.490008 7.733565 6.498922 45 H 5.361568 6.453523 6.740571 6.028567 4.845790 46 H 6.427426 7.413057 7.282434 6.126855 4.895368 47 H 6.781936 7.935313 8.076675 7.110713 5.798492 48 H 7.826853 8.927776 8.917597 7.806795 6.524817 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540749 5.471654 6.257542 7.030330 7.084562 33 H 3.038504 3.522559 3.890570 3.874929 3.430513 34 H 3.200153 3.616441 5.002472 5.883955 5.639437 35 H 2.741851 4.021306 4.968894 5.020341 4.064572 36 H 7.287547 8.328408 9.606747 10.007806 9.164815 37 H 8.326331 9.168259 10.531918 11.147206 10.472158 38 H 10.062377 10.680531 12.066682 12.865778 12.364963 39 H 8.198386 8.280122 9.582942 10.695540 10.638765 40 H 5.936249 6.206526 7.557958 8.548041 8.358902 41 H 2.150525 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166664 1.083613 44 H 2.743359 3.986077 4.912571 4.963872 4.030677 45 H 3.457080 4.471202 5.688122 6.112649 5.416166 46 H 3.348602 3.696524 4.803844 5.520235 5.293103 47 H 4.008415 4.732345 5.658975 5.992655 5.437893 48 H 2.668314 3.178562 3.940598 4.284062 3.914603 31 32 33 34 35 31 C 0.000000 32 H 6.387093 0.000000 33 H 2.975621 4.164453 0.000000 34 H 4.435081 4.943909 4.908553 0.000000 35 H 2.795155 7.125467 4.727474 3.521263 0.000000 36 H 7.803594 8.848441 8.522553 5.294948 5.201030 37 H 9.090475 8.495999 9.251873 5.689619 6.804101 38 H 11.009092 9.252781 10.899737 7.070267 8.938491 39 H 9.472666 7.447882 9.512735 5.041714 8.089529 40 H 7.147448 6.504805 7.574895 2.790663 5.628689 41 H 3.371744 5.127943 4.106779 3.184375 4.515699 42 H 3.388299 7.790142 4.636854 6.936791 6.027318 43 H 2.134360 7.878964 3.949430 6.557289 4.532511 44 H 2.796474 5.164342 2.700417 3.627722 2.583755 45 H 4.097985 4.600123 3.801248 2.521758 3.093853 46 H 4.290362 7.312742 6.170785 2.632707 3.062786 47 H 4.443584 8.541668 6.760780 3.904564 2.515625 48 H 3.114263 7.776411 5.645535 3.731963 2.484140 36 37 38 39 40 36 H 0.000000 37 H 2.306175 0.000000 38 H 4.709966 2.464869 0.000000 39 H 6.292948 4.959580 4.301173 0.000000 40 H 4.751899 4.297531 4.959422 2.479880 0.000000 41 H 8.260566 8.870300 10.178182 7.461144 5.545979 42 H 11.070019 12.230307 13.939953 11.681329 9.573522 43 H 9.652067 11.092721 13.090096 11.586787 9.265029 44 H 5.958053 7.006997 8.971793 8.262552 6.071542 45 H 4.827710 5.469941 7.274728 6.601205 4.537708 46 H 5.805237 6.863072 8.440595 6.354970 4.010078 47 H 5.388746 6.970703 8.869175 7.527306 5.132173 48 H 6.710778 8.106392 9.919722 8.072610 5.681683 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479971 5.961042 4.502699 0.000000 45 H 4.552117 7.167963 6.064814 1.778415 0.000000 46 H 3.525006 6.483670 6.129872 4.755634 4.375152 47 H 4.897460 6.913618 6.022619 4.918730 4.847412 48 H 3.518073 5.187038 4.626101 4.443803 4.750878 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361366 0.0722604 0.0650451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9196271448 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000014 0.000010 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2578. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2365 53. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 590. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2419 619. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000088 -0.000003347 -0.000001517 2 9 -0.000001130 -0.000001410 -0.000000290 3 9 0.000001288 0.000003470 0.000001176 4 8 0.000000439 0.000001039 0.000000214 5 7 -0.000002376 0.000000701 0.000001036 6 7 -0.000002335 0.000001578 0.000001521 7 7 -0.000003267 0.000002277 0.000002052 8 7 0.000000617 -0.000000989 -0.000000639 9 7 0.000001306 0.000001164 0.000000237 10 6 -0.000002958 0.000002677 0.000002116 11 6 -0.000002816 0.000001579 0.000001489 12 6 -0.000001538 -0.000000166 0.000000410 13 6 0.000000053 -0.000000051 0.000000068 14 6 0.000000690 -0.000001134 -0.000000729 15 6 0.000002087 -0.000000951 -0.000001136 16 6 0.000000399 -0.000001875 -0.000001093 17 6 0.000000171 -0.000003147 -0.000001413 18 6 0.000000417 -0.000001825 -0.000000716 19 6 0.000000833 0.000000880 -0.000000274 20 6 0.000000562 -0.000001095 -0.000000807 21 6 0.000000100 -0.000001837 -0.000000796 22 6 0.000000277 -0.000001174 -0.000000621 23 6 0.000001038 -0.000000012 -0.000000142 24 6 0.000001389 0.000000713 -0.000000024 25 6 0.000001247 0.000000165 -0.000000304 26 6 0.000000240 0.000000471 0.000000182 27 6 0.000000578 0.000001810 0.000000634 28 6 0.000000830 0.000002182 0.000000701 29 6 0.000000314 0.000001451 0.000000597 30 6 -0.000000374 0.000000266 0.000000164 31 6 -0.000000324 -0.000000265 0.000000065 32 1 -0.000003219 0.000003284 0.000002493 33 1 -0.000002839 0.000000974 0.000001335 34 1 0.000000544 0.000000693 0.000000070 35 1 0.000000219 -0.000001908 -0.000000947 36 1 -0.000000105 -0.000003825 -0.000001706 37 1 -0.000000485 -0.000002723 -0.000001058 38 1 -0.000000180 -0.000001642 -0.000000719 39 1 0.000001966 0.000001690 0.000000139 40 1 0.000001691 0.000000581 -0.000000262 41 1 0.000001056 0.000002411 0.000000739 42 1 0.000000357 0.000001891 0.000000731 43 1 -0.000000777 -0.000000369 0.000000064 44 1 -0.000002021 -0.000001000 0.000000222 45 1 -0.000001708 -0.000000673 0.000000222 46 1 0.000002660 -0.000000157 -0.000000876 47 1 0.000002684 -0.000001777 -0.000001630 48 1 0.000002315 -0.000000597 -0.000000980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003825 RMS 0.000001445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000275 RMS 0.000000050 Search for a local minimum. Step number 239 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 239 DE= 3.14D-11 DEPred=-1.28D-11 R=-2.45D+00 Trust test=-2.45D+00 RLast= 7.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04585 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-2.91716798D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21330456D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001085 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 -0.00000 0.00000 0.00000 0.00000 3.27811 R2 3.24509 0.00000 0.00000 0.00000 0.00000 3.24509 R3 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R4 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 -0.00000 0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 -0.00000 0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 0.00000 0.00000 0.00000 0.00000 2.54744 R8 2.54279 0.00000 0.00000 0.00000 0.00000 2.54279 R9 2.73856 -0.00000 0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 -0.00000 0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 0.00000 0.00000 -0.00000 -0.00000 2.45928 R14 2.61010 0.00000 0.00000 0.00000 0.00000 2.61010 R15 2.18792 0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 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-3.11014 D102 0.02546 -0.00000 0.00000 -0.00000 -0.00000 0.02546 D103 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D104 3.13583 -0.00000 0.00000 -0.00000 -0.00000 3.13583 D105 -0.02049 -0.00000 0.00000 -0.00000 -0.00000 -0.02050 D106 3.10838 0.00000 0.00000 -0.00000 -0.00000 3.10838 D107 -3.13041 -0.00000 0.00000 -0.00000 -0.00000 -3.13041 D108 -0.00154 -0.00000 0.00000 -0.00000 -0.00000 -0.00154 D109 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14065 D110 0.00121 -0.00000 0.00000 0.00000 0.00000 0.00121 D111 0.00507 -0.00000 0.00000 -0.00000 -0.00000 0.00507 D112 -3.13437 0.00000 0.00000 0.00000 0.00000 -3.13437 D113 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D114 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D115 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D116 3.13938 -0.00000 0.00000 -0.00000 -0.00000 3.13938 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 3.14050 0.00000 0.00000 -0.00000 -0.00000 3.14050 D119 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D120 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D121 3.13044 0.00000 0.00000 0.00000 0.00000 3.13044 D122 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D123 -0.01003 0.00000 0.00000 0.00000 0.00000 -0.01003 D124 -3.13907 -0.00000 0.00000 0.00000 0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-5.045052D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963063 7.943629 6.660932 2 9 0 -2.017621 10.800389 2.891139 3 9 0 2.343917 9.541018 -0.062681 4 8 0 1.107463 8.410663 4.434440 5 7 0 1.136160 11.165368 5.059630 6 7 0 2.178866 10.894572 5.869978 7 7 0 2.712427 12.542371 4.419269 8 7 0 -0.481843 7.355702 6.489846 9 7 0 3.710805 4.230052 12.044753 10 6 0 3.096944 11.744501 5.450723 11 6 0 1.473352 12.143685 4.199512 12 6 0 -0.086388 10.390973 5.135929 13 6 0 -0.045356 9.171866 4.179310 14 6 0 -1.329329 8.305121 4.363566 15 6 0 -1.300552 7.076327 3.444781 16 6 0 -1.461621 7.858343 5.796296 17 6 0 -2.194853 7.254249 8.033331 18 6 0 -0.875564 7.013299 7.768701 19 6 0 2.937368 4.703002 11.324606 20 6 0 0.107868 6.426484 8.697200 21 6 0 -0.142412 6.376761 10.074658 22 6 0 0.779872 5.809644 10.939791 23 6 0 1.975706 5.289856 10.430403 24 6 0 2.242093 5.342162 9.058074 25 6 0 1.310304 5.908356 8.200775 26 6 0 0.057527 9.665801 2.741241 27 6 0 1.171727 9.358322 1.961513 28 6 0 1.260262 9.850194 0.668261 29 6 0 0.278753 10.647976 0.102637 30 6 0 -0.837666 10.960981 0.871642 31 6 0 -0.925917 10.468059 2.162618 32 1 0 4.074897 11.795145 5.907718 33 1 0 0.791958 12.527173 3.452292 34 1 0 0.984170 7.984359 5.301527 35 1 0 -2.195670 8.924087 4.116275 36 1 0 -2.751509 7.048840 8.935530 37 1 0 -1.056114 6.799169 10.478819 38 1 0 0.585215 5.774221 12.005613 39 1 0 3.171172 4.938505 8.671773 40 1 0 1.505893 5.946653 7.135451 41 1 0 1.964082 8.743456 2.368306 42 1 0 0.391089 11.011747 -0.911543 43 1 0 -1.638641 11.581016 0.486658 44 1 0 -0.933306 11.037685 4.900451 45 1 0 -0.173299 10.049979 6.169145 46 1 0 -0.411230 6.478191 3.653652 47 1 0 -2.187166 6.460182 3.608851 48 1 0 -1.280130 7.382871 2.396572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823513 0.000000 3 F 8.713361 5.416095 0.000000 4 O 4.663108 4.225958 4.799022 0.000000 5 N 5.454118 3.844724 5.507745 2.824904 0.000000 6 N 5.981062 5.147121 6.087347 3.062429 1.348047 7 N 7.640986 5.267166 5.406643 4.432510 2.188793 8 N 2.555656 5.212981 7.462984 2.804199 4.379156 9 N 9.344341 12.640129 13.291528 9.064865 10.174446 10 C 7.254993 5.796689 5.984982 4.013146 2.081592 11 C 6.586414 3.962724 5.069324 3.758260 1.345588 12 C 4.073130 2.989375 5.801237 2.416402 1.449184 13 C 4.022441 2.863791 4.882559 1.404818 2.478910 14 C 2.842121 2.977944 5.883183 2.440107 3.839812 15 C 3.722873 3.832668 5.626646 2.925477 5.026485 16 C 1.734704 4.171895 7.186177 2.959714 4.269375 17 C 1.717227 6.248892 9.559035 5.019423 5.935941 18 C 2.539747 6.279885 8.836570 4.123387 5.350307 19 C 8.189420 11.526205 12.386641 8.035527 9.179131 20 C 3.984813 7.573578 9.562204 4.807003 6.061874 21 C 4.697305 8.642213 10.906879 6.124623 7.050959 22 C 6.072239 9.874933 11.722789 7.013716 7.961596 23 C 6.755950 10.156434 11.327523 6.815047 8.004479 24 C 6.293455 9.271920 10.041361 5.664016 7.149851 25 C 4.977461 7.949800 9.085665 4.526364 6.126443 26 C 5.239640 2.369810 3.620100 2.354710 2.964301 27 C 6.417350 3.621561 2.346225 2.649067 3.586782 28 C 7.575195 4.072908 1.343195 4.034811 4.585761 29 C 7.799622 3.615565 2.348954 4.945386 5.057136 30 C 6.865684 2.344451 3.607177 4.793869 4.634329 31 C 5.545948 1.353885 4.062410 3.678136 3.623683 32 H 8.058188 6.870813 6.612340 4.736130 3.122827 33 H 6.738281 3.345208 4.866286 4.243797 2.134601 34 H 4.174960 4.769774 5.748637 0.974051 3.193812 35 H 2.832926 2.247925 6.200978 3.357905 4.124846 36 H 2.453405 7.151739 10.636828 6.083259 6.861660 37 H 4.418428 8.631752 11.410572 6.619101 7.296394 38 H 6.772165 10.728968 12.764228 8.034067 8.809920 39 H 7.120610 9.731443 9.907480 5.854039 7.480820 40 H 4.917789 7.347659 8.089181 3.677710 5.628563 41 H 6.583549 4.512016 2.586519 2.261295 3.714073 42 H 8.832105 4.506323 2.587884 5.988185 6.019438 43 H 7.287409 2.556273 4.508229 5.759966 5.365105 44 H 4.097852 2.295514 6.132933 3.359039 2.079502 45 H 3.530063 3.835357 6.740258 2.708673 2.046900 46 H 4.207504 4.673683 5.548232 2.578858 5.132331 47 H 3.481067 4.402414 6.595636 3.916702 5.940373 48 H 4.618602 3.530994 4.882544 3.303009 5.218967 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470705 6.433675 0.000000 9 N 9.213604 11.324284 7.629219 0.000000 10 C 1.319479 1.359539 5.757522 10.016237 0.000000 11 C 2.201929 1.320056 5.656253 11.365720 2.088283 12 C 2.433889 3.602149 3.346991 10.005373 3.473433 13 C 3.282261 4.361564 2.971119 10.019754 4.255466 14 C 4.613238 5.856038 2.478042 10.050362 5.709916 15 C 5.706743 6.850639 3.165557 10.352512 6.719645 16 C 4.741019 6.423317 1.301393 8.886040 6.000181 17 C 6.087812 8.068895 2.308038 7.753327 7.405089 18 C 5.291405 7.393444 1.381205 6.860457 6.598343 19 C 8.286363 10.449401 6.488661 1.157800 9.171187 20 C 5.678558 7.904966 2.466499 5.386240 6.910535 21 C 6.593806 8.840151 3.731544 4.830830 7.790176 22 C 7.315509 9.569827 4.876908 3.508051 8.409591 23 C 7.228526 9.448569 5.082840 2.596128 8.229024 24 C 6.402906 8.578038 4.250879 3.509153 7.398223 25 C 5.572196 7.763755 2.869474 4.832730 6.694436 26 C 3.974790 4.258982 4.436160 11.377573 4.571690 27 C 4.318621 4.307259 5.220209 11.593869 4.644878 28 C 5.384461 4.840109 6.568734 12.923456 5.462027 29 C 6.077291 5.305168 7.225926 13.985095 6.143826 30 C 5.838428 5.262091 6.684973 13.814211 6.087942 31 C 4.854493 4.757392 5.348725 12.572530 5.350173 32 H 2.099379 2.151779 6.388380 9.748148 1.080648 33 H 3.230186 2.150226 6.131347 12.296027 3.149486 34 H 3.196838 4.953859 1.989097 8.185381 4.315639 35 H 5.108312 6.105178 3.321276 10.944459 6.143880 36 H 6.963896 8.968282 3.350659 7.705475 8.270279 37 H 6.962674 9.159935 4.068344 5.637023 8.184494 38 H 8.148848 10.386794 5.836384 3.486446 9.215184 39 H 6.656535 8.724277 4.893687 3.488568 7.530090 40 H 5.151331 7.234422 2.520579 5.648859 6.243781 41 H 4.115232 4.381577 4.989539 10.819218 4.448701 42 H 7.014193 6.012401 8.301159 14.995917 6.952482 43 H 6.635111 5.943183 7.431670 14.705196 6.862539 44 H 3.262832 3.973283 4.035714 10.906543 4.128596 45 H 2.517045 4.195414 2.730783 9.136771 3.752603 46 H 5.578989 6.864232 2.969681 9.615398 6.578053 47 H 6.621083 7.852121 3.465575 10.532046 7.696645 48 H 6.030029 6.830245 4.170479 11.310929 6.892781 11 12 13 14 15 11 C 0.000000 12 C 2.526196 0.000000 13 C 3.337453 1.550170 0.000000 14 C 4.755682 2.547985 1.560059 0.000000 15 C 5.826000 3.914212 2.550751 1.534577 0.000000 16 C 5.433963 2.956614 2.519086 1.506595 2.483368 17 C 7.215295 4.762310 4.811556 3.914158 4.678270 18 C 6.676630 4.354649 4.269940 3.670102 4.345212 19 C 10.405483 8.932851 8.939946 8.923902 9.256580 20 C 7.401360 5.332687 5.288849 4.937123 5.476663 21 C 8.389604 6.364596 6.525118 6.143608 6.766532 22 C 9.275363 7.444716 7.595370 7.343219 7.880851 23 C 9.276386 7.635777 7.630915 7.538010 7.919865 24 C 8.393885 6.804083 6.610703 6.600953 6.860519 25 C 7.410535 5.606950 5.353550 5.237969 5.549793 26 C 3.204844 2.506216 1.524008 2.531158 3.007444 27 C 3.585786 3.567371 2.536667 3.624138 3.676921 28 C 4.216069 4.697442 3.806866 4.769540 4.686275 29 C 4.522013 5.053059 4.347782 5.121564 5.140117 30 C 4.220700 4.367319 3.843092 4.414619 4.682504 31 C 3.565551 3.090522 2.553927 3.112108 3.645289 32 H 3.131690 4.459109 5.181261 6.615915 7.564968 33 H 1.081526 2.858229 3.533799 4.812069 5.838696 34 H 4.330558 2.639187 1.931183 2.516929 3.080905 35 H 4.882056 2.764149 2.165461 1.093078 2.160175 36 H 8.138597 5.719238 5.869594 4.950120 5.679291 37 H 8.625065 6.510599 6.806992 6.303876 7.043738 38 H 10.114053 8.304096 8.555269 8.274769 8.862248 39 H 8.648603 7.269340 6.960576 7.081614 7.203336 40 H 6.857405 5.126932 4.641890 4.613480 4.772142 41 H 3.893031 3.818177 2.738816 3.875533 3.820465 42 H 5.345602 6.097972 5.430693 6.173528 6.109562 43 H 4.877129 5.043948 4.688095 5.085035 5.399723 44 H 2.739809 1.091309 2.188556 2.812825 4.236295 45 H 3.312782 1.091497 2.178737 2.764245 4.187536 46 H 5.995619 4.196729 2.768767 2.164384 1.091919 47 H 6.786050 4.711301 3.502285 2.170087 1.092080 48 H 5.787712 4.240021 2.811286 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737537 6.609164 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715907 3.024817 2.502026 3.721409 1.400894 22 C 5.973022 4.402657 3.774264 2.455102 2.421011 23 C 6.315639 5.195995 4.264347 1.438328 2.790114 24 C 5.539663 4.938894 3.764966 2.455422 2.420930 25 C 4.155423 3.758403 2.487088 3.722705 1.400266 26 C 3.861098 6.236587 5.760363 10.324583 6.780056 27 C 4.887742 7.254513 6.588927 10.604574 7.422731 28 C 6.137823 8.539379 7.938890 11.952571 8.804184 29 C 6.574855 8.973963 8.562235 12.974727 9.576884 30 C 5.853880 8.177506 7.947015 12.754514 9.093682 31 C 4.505686 6.812051 6.585291 11.493600 7.752663 32 H 6.794399 8.027934 7.129963 8.996395 7.234711 33 H 5.689548 7.596755 7.198252 11.304590 8.074369 34 H 2.498514 4.254644 3.238598 7.131603 3.837378 35 H 2.120639 4.258131 4.328280 9.804370 5.703436 36 H 3.489110 1.079825 2.209507 6.601057 2.936012 37 H 4.817915 2.735734 2.724553 4.588809 2.160536 38 H 6.862122 5.069348 4.649797 2.672808 3.405717 39 H 6.185191 5.879159 4.636419 2.673509 3.405666 40 H 3.775451 4.026353 2.685159 4.598348 2.150295 41 H 4.926457 7.183800 6.342026 9.873593 6.990620 42 H 7.640131 10.040750 9.640469 14.000255 10.650483 43 H 6.487055 8.716797 8.629859 13.627473 9.850506 44 H 3.345127 5.071570 4.942254 9.817336 6.063210 45 H 2.569447 3.921476 3.503310 8.052650 4.427169 46 H 2.756640 4.792198 4.175592 8.556163 5.070454 47 H 2.695586 4.495178 4.396656 9.427693 5.582079 48 H 3.437607 5.711945 5.400003 10.231265 6.522203 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791004 2.428474 1.398923 0.000000 25 C 2.416862 2.791649 2.407601 1.387000 0.000000 26 C 8.039700 9.088892 9.052708 7.960438 6.744951 27 C 8.742985 9.662098 9.429788 8.224135 7.130909 28 C 10.124848 11.048128 10.798517 9.574722 8.501727 29 C 10.856421 11.878741 11.758055 10.592744 9.439700 30 C 10.305045 11.424549 11.465018 10.395851 9.157456 31 C 8.941642 10.082128 10.177891 9.157424 7.889925 32 H 8.031685 8.485586 8.196344 7.411133 6.896040 33 H 9.086052 10.059224 10.122947 9.227788 8.162446 34 H 5.161041 6.046581 5.877828 4.761851 3.580754 35 H 6.797578 8.069323 8.395012 7.546212 6.170059 36 H 2.925182 4.245388 5.260725 5.278620 4.282393 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875633 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332252 9.136736 8.770683 7.509932 6.517892 42 H 11.935843 12.948635 12.801984 11.617387 10.484460 43 H 11.011481 12.183018 12.309357 11.289489 10.019129 44 H 7.008719 8.169518 8.490009 7.733561 6.498919 45 H 5.361578 6.453529 6.740572 6.028563 4.845786 46 H 6.427431 7.413062 7.282442 6.126864 4.895377 47 H 6.781935 7.935313 8.076679 7.110720 5.798498 48 H 7.826856 8.927779 8.917602 7.806802 6.524823 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540753 5.471657 6.257548 7.030340 7.084572 33 H 3.038492 3.522536 3.890547 3.874913 3.430508 34 H 3.200153 3.616441 5.002471 5.883955 5.639436 35 H 2.741853 4.021309 4.968898 5.020344 4.064574 36 H 7.287550 8.328409 9.606749 10.007810 9.164820 37 H 8.326337 9.168262 10.531922 11.147212 10.472165 38 H 10.062377 10.680530 12.066681 12.865778 12.364966 39 H 8.198373 8.280106 9.582926 10.695524 10.638752 40 H 5.936237 6.206511 7.557943 8.548028 8.358891 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166665 1.083613 44 H 2.743356 3.986072 4.912566 4.963867 4.030674 45 H 3.457080 4.471202 5.688122 6.112649 5.416165 46 H 3.348595 3.696518 4.803837 5.520226 5.293094 47 H 4.008414 4.732346 5.658976 5.992655 5.437891 48 H 2.668313 3.178567 3.940601 4.284059 3.914596 31 32 33 34 35 31 C 0.000000 32 H 6.387102 0.000000 33 H 2.975619 4.164453 0.000000 34 H 4.435080 4.943900 4.908541 0.000000 35 H 2.795156 7.125465 4.727476 3.521263 0.000000 36 H 7.803600 8.848439 8.522569 5.294947 5.201031 37 H 9.090483 8.495999 9.251890 5.689621 6.804104 38 H 11.009095 9.252768 10.899743 7.070265 8.938491 39 H 9.472655 7.447833 9.512703 5.041703 8.089526 40 H 7.147438 6.504765 7.574867 2.790648 5.628686 41 H 3.371744 5.127941 4.106753 3.184374 4.515702 42 H 3.388299 7.790152 4.636838 6.936790 6.027322 43 H 2.134360 7.878976 3.949432 6.557288 4.532513 44 H 2.796472 5.164342 2.700421 3.627722 2.583755 45 H 4.097985 4.600122 3.801250 2.521761 3.093847 46 H 4.290353 7.312739 6.170770 2.632712 3.062786 47 H 4.443581 8.541665 6.760774 3.904566 2.515627 48 H 3.114255 7.776414 5.645524 3.731971 2.484139 36 37 38 39 40 36 H 0.000000 37 H 2.306174 0.000000 38 H 4.709967 2.464869 0.000000 39 H 6.292951 4.959580 4.301173 0.000000 40 H 4.751901 4.297531 4.959421 2.479880 0.000000 41 H 8.260565 8.870301 10.178178 7.461126 5.545963 42 H 11.070023 12.230313 13.939953 11.681313 9.573509 43 H 9.652074 11.092730 13.090100 11.586775 9.265019 44 H 5.958071 7.007017 8.971805 8.262542 6.071533 45 H 4.827720 5.469955 7.274737 6.601196 4.537699 46 H 5.805237 6.863075 8.440600 6.354980 4.010089 47 H 5.388739 6.970699 8.869174 7.527315 5.132183 48 H 6.710776 8.106393 9.919725 8.072618 5.681691 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529593 0.000000 44 H 4.479966 5.961037 4.502696 0.000000 45 H 4.552117 7.167962 6.064813 1.778415 0.000000 46 H 3.525003 6.483661 6.129862 4.755634 4.375155 47 H 4.897464 6.913618 6.022616 4.918732 4.847412 48 H 3.518082 5.187036 4.626091 4.443800 4.750879 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361363 0.0722606 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9200330783 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 609. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3138 785. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1359 733. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000027 -0.000003370 -0.000001533 2 9 -0.000000980 -0.000001432 -0.000000347 3 9 0.000001359 0.000003420 0.000001117 4 8 0.000000571 0.000001049 0.000000258 5 7 -0.000002169 0.000000948 0.000001083 6 7 -0.000002270 0.000001505 0.000001494 7 7 -0.000003411 0.000002581 0.000002202 8 7 0.000000650 -0.000001065 -0.000000750 9 7 0.000001176 0.000001218 0.000000152 10 6 -0.000002988 0.000002484 0.000002016 11 6 -0.000002671 0.000001453 0.000001450 12 6 -0.000001717 -0.000000363 0.000000343 13 6 -0.000000097 -0.000000069 0.000000042 14 6 0.000000639 -0.000001279 -0.000000717 15 6 0.000002185 -0.000000932 -0.000001108 16 6 0.000000524 -0.000001655 -0.000000850 17 6 0.000000082 -0.000003024 -0.000001448 18 6 0.000000388 -0.000001749 -0.000000957 19 6 0.000001129 0.000000687 -0.000000020 20 6 0.000000617 -0.000001138 -0.000000684 21 6 0.000000073 -0.000001721 -0.000000747 22 6 0.000000266 -0.000001171 -0.000000622 23 6 0.000000894 0.000000099 -0.000000264 24 6 0.000001440 0.000000705 -0.000000091 25 6 0.000001340 0.000000031 -0.000000359 26 6 -0.000000043 0.000000542 0.000000249 27 6 0.000000774 0.000001744 0.000000535 28 6 0.000000760 0.000002270 0.000000749 29 6 0.000000230 0.000001507 0.000000607 30 6 -0.000000315 0.000000225 0.000000242 31 6 -0.000000517 -0.000000123 -0.000000040 32 1 -0.000003183 0.000003317 0.000002493 33 1 -0.000002843 0.000000981 0.000001380 34 1 0.000000549 0.000000595 0.000000172 35 1 0.000000186 -0.000001935 -0.000000913 36 1 -0.000000085 -0.000003832 -0.000001695 37 1 -0.000000505 -0.000002697 -0.000001075 38 1 -0.000000186 -0.000001631 -0.000000685 39 1 0.000001931 0.000001667 0.000000133 40 1 0.000001665 0.000000581 -0.000000267 41 1 0.000001099 0.000002364 0.000000748 42 1 0.000000343 0.000001872 0.000000750 43 1 -0.000000730 -0.000000408 0.000000066 44 1 -0.000002113 -0.000001015 0.000000207 45 1 -0.000001662 -0.000000667 0.000000235 46 1 0.000002615 -0.000000165 -0.000000899 47 1 0.000002661 -0.000001789 -0.000001644 48 1 0.000002312 -0.000000613 -0.000001008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003832 RMS 0.000001442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000358 RMS 0.000000060 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= -1.50D-11 DEPred=-5.05D-12 R= 2.97D+00 Trust test= 2.97D+00 RLast= 3.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04585 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-5.62152160D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21330454D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002376 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 -0.00000 0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 -0.00000 0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 0.00000 0.00000 0.00000 0.00000 2.65472 R6 1.84069 0.00000 0.00000 0.00000 0.00000 1.84069 R7 2.54744 0.00000 0.00000 0.00000 0.00000 2.54744 R8 2.54279 0.00000 0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 -0.00000 0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R12 2.49454 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 -0.00000 0.00000 0.00000 0.00000 2.45928 R14 2.61010 0.00000 0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 -0.00000 0.00000 -0.00000 -0.00000 2.18792 R16 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R17 2.04379 -0.00000 0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 0.00000 0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.94808 -0.00000 0.00000 0.00000 0.00000 2.94809 R22 2.87996 0.00000 0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 0.00000 0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 -0.00000 0.00000 -0.00000 -0.00000 2.84705 R25 2.06562 -0.00000 0.00000 -0.00000 -0.00000 2.06562 R26 2.06343 -0.00000 0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58320 0.00000 0.00000 0.00000 0.00000 2.58320 R30 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R31 2.78605 0.00000 0.00000 0.00000 0.00000 2.78605 R32 2.71805 -0.00000 0.00000 0.00000 0.00000 2.71805 R33 2.64731 0.00000 0.00000 -0.00000 -0.00000 2.64731 R34 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R35 2.61895 -0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R37 2.64540 -0.00000 0.00000 -0.00000 -0.00000 2.64540 R38 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R39 2.64358 -0.00000 0.00000 0.00000 0.00000 2.64358 R40 2.62105 -0.00000 0.00000 -0.00000 -0.00000 2.62105 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63477 0.00000 0.00000 0.00000 0.00000 2.63477 R44 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R45 2.62003 0.00000 0.00000 -0.00000 -0.00000 2.62003 R46 2.04525 0.00000 0.00000 0.00000 0.00000 2.04525 R47 2.61831 -0.00000 0.00000 0.00000 0.00000 2.61831 R48 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61669 -0.00000 0.00000 -0.00000 -0.00000 2.61669 R51 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 A1 1.56221 -0.00000 0.00000 -0.00000 -0.00000 1.56220 A2 1.87019 0.00000 0.00000 0.00000 0.00000 1.87019 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11010 -0.00000 0.00000 0.00000 0.00000 2.11010 A5 2.25696 0.00000 0.00000 -0.00000 -0.00000 2.25696 A6 1.79034 -0.00000 0.00000 -0.00000 -0.00000 1.79034 A7 1.78701 0.00000 0.00000 -0.00000 -0.00000 1.78701 A8 1.95474 -0.00000 0.00000 -0.00000 -0.00000 1.95473 A9 2.00678 0.00000 0.00000 0.00000 0.00000 2.00678 A10 2.12408 -0.00000 0.00000 0.00000 0.00000 2.12408 A11 2.15231 -0.00000 0.00000 -0.00000 -0.00000 2.15231 A12 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.14307 -0.00000 0.00000 -0.00000 -0.00000 2.14307 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94488 0.00000 0.00000 0.00000 0.00000 1.94489 A16 1.90357 -0.00000 0.00000 -0.00000 -0.00000 1.90357 A17 1.85871 -0.00000 0.00000 -0.00000 -0.00000 1.85871 A18 1.93203 -0.00000 0.00000 -0.00000 -0.00000 1.93203 A19 1.91832 -0.00000 0.00000 0.00000 0.00000 1.91832 A20 1.90455 0.00000 0.00000 -0.00000 -0.00000 1.90455 A21 1.91323 0.00000 0.00000 -0.00000 -0.00000 1.91323 A22 1.93146 0.00000 0.00000 -0.00000 -0.00000 1.93146 A23 1.86668 -0.00000 0.00000 0.00000 0.00000 1.86668 A24 1.92012 -0.00000 0.00000 -0.00000 -0.00000 1.92012 A25 1.90626 0.00000 0.00000 0.00000 0.00000 1.90626 A26 1.92525 0.00000 0.00000 -0.00000 -0.00000 1.92525 A27 1.93770 0.00000 0.00000 0.00000 0.00000 1.93770 A28 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92767 A29 1.88702 -0.00000 0.00000 0.00000 0.00000 1.88702 A30 1.91087 0.00000 0.00000 0.00000 0.00000 1.91087 A31 1.91011 -0.00000 0.00000 0.00000 0.00000 1.91011 A32 1.88964 -0.00000 0.00000 -0.00000 -0.00000 1.88964 A33 1.91705 0.00000 0.00000 0.00000 0.00000 1.91705 A34 1.92474 0.00000 0.00000 -0.00000 -0.00000 1.92474 A35 1.92856 0.00000 0.00000 -0.00000 -0.00000 1.92856 A36 1.90015 -0.00000 0.00000 -0.00000 -0.00000 1.90015 A37 1.89871 -0.00000 0.00000 -0.00000 -0.00000 1.89871 A38 1.89408 -0.00000 0.00000 -0.00000 -0.00000 1.89408 A39 1.98777 0.00000 0.00000 0.00000 0.00000 1.98777 A40 2.13580 -0.00000 0.00000 0.00000 0.00000 2.13580 A41 2.15943 0.00000 0.00000 -0.00000 -0.00000 2.15943 A42 1.92602 0.00000 0.00000 -0.00000 -0.00000 1.92602 A43 2.11004 -0.00000 0.00000 0.00000 0.00000 2.11004 A44 2.24687 -0.00000 0.00000 -0.00000 -0.00000 2.24687 A45 1.99397 -0.00000 0.00000 0.00000 0.00000 1.99397 A46 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A47 2.20435 -0.00000 0.00000 -0.00000 -0.00000 2.20435 A48 2.11087 -0.00000 0.00000 -0.00000 -0.00000 2.11087 A49 2.09072 0.00000 0.00000 -0.00000 -0.00000 2.09072 A50 2.08159 -0.00000 0.00000 0.00000 0.00000 2.08159 A51 2.10532 -0.00000 0.00000 -0.00000 -0.00000 2.10532 A52 2.09789 -0.00000 0.00000 -0.00000 -0.00000 2.09789 A53 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A54 2.08665 0.00000 0.00000 -0.00000 -0.00000 2.08665 A55 2.10323 -0.00000 0.00000 -0.00000 -0.00000 2.10323 A56 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A57 2.09026 -0.00000 0.00000 -0.00000 -0.00000 2.09026 A58 2.09188 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.434748D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963052 7.943652 6.660937 2 9 0 -2.017622 10.800381 2.891137 3 9 0 2.343922 9.541026 -0.062681 4 8 0 1.107471 8.410669 4.434441 5 7 0 1.136150 11.165378 5.059628 6 7 0 2.178863 10.894585 5.869968 7 7 0 2.712399 12.542403 4.419272 8 7 0 -0.481839 7.355695 6.489844 9 7 0 3.710789 4.230018 12.044752 10 6 0 3.096931 11.744527 5.450715 11 6 0 1.473328 12.143706 4.199517 12 6 0 -0.086392 10.390972 5.135929 13 6 0 -0.045352 9.171866 4.179309 14 6 0 -1.329321 8.305113 4.363564 15 6 0 -1.300532 7.076316 3.444784 16 6 0 -1.461614 7.858343 5.796296 17 6 0 -2.194844 7.254272 8.033336 18 6 0 -0.875559 7.013304 7.768702 19 6 0 2.937355 4.702975 11.324605 20 6 0 0.107870 6.426483 8.697201 21 6 0 -0.142397 6.376789 10.074663 22 6 0 0.779883 5.809663 10.939794 23 6 0 1.975699 5.289838 10.430403 24 6 0 2.242072 5.342115 9.058070 25 6 0 1.310287 5.908316 8.200772 26 6 0 0.057530 9.665801 2.741240 27 6 0 1.171732 9.358327 1.961513 28 6 0 1.260266 9.850199 0.668261 29 6 0 0.278754 10.647976 0.102636 30 6 0 -0.837667 10.960978 0.871640 31 6 0 -0.925916 10.468055 2.162617 32 1 0 4.074885 11.795177 5.907706 33 1 0 0.791926 12.527194 3.452305 34 1 0 0.984178 7.984361 5.301526 35 1 0 -2.195665 8.924074 4.116267 36 1 0 -2.751497 7.048873 8.935539 37 1 0 -1.056084 6.799228 10.478826 38 1 0 0.585237 5.774264 12.005620 39 1 0 3.171137 4.938428 8.671765 40 1 0 1.505865 5.946591 7.135444 41 1 0 1.964090 8.743463 2.368307 42 1 0 0.391089 11.011747 -0.911544 43 1 0 -1.638644 11.581008 0.486656 44 1 0 -0.933315 11.037677 4.900452 45 1 0 -0.173298 10.049976 6.169145 46 1 0 -0.411211 6.478183 3.653664 47 1 0 -2.187146 6.460169 3.608850 48 1 0 -1.280103 7.382855 2.396573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823498 0.000000 3 F 8.713358 5.416095 0.000000 4 O 4.663105 4.225958 4.799023 0.000000 5 N 5.454096 3.844718 5.507747 2.824908 0.000000 6 N 5.981047 5.147116 6.087339 3.062427 1.348047 7 N 7.640963 5.267156 5.406656 4.432522 2.188793 8 N 2.555657 5.212982 7.462987 2.804203 4.379165 9 N 9.344340 12.640136 13.291541 9.064874 10.174475 10 C 7.254976 5.796681 5.984979 4.013150 2.081592 11 C 6.586388 3.962715 5.069339 3.758272 1.345587 12 C 4.073107 2.989374 5.801239 2.416401 1.449184 13 C 4.022432 2.863791 4.882559 1.404818 2.478911 14 C 2.842122 2.977946 5.883182 2.440107 3.839813 15 C 3.722886 3.832676 5.626647 2.925474 5.026486 16 C 1.734703 4.171892 7.186177 2.959715 4.269372 17 C 1.717227 6.248881 9.559034 5.019421 5.935926 18 C 2.539747 6.279881 8.836572 4.123388 5.350306 19 C 8.189419 11.526211 12.386653 8.035535 9.179157 20 C 3.984812 7.573578 9.562209 4.807007 6.061883 21 C 4.697305 8.642203 10.906875 6.124617 7.050946 22 C 6.072239 9.874927 11.722788 7.013713 7.961593 23 C 6.755949 10.156438 11.327533 6.815054 8.004501 24 C 6.293454 9.271933 10.041381 5.664034 7.149895 25 C 4.977460 7.949811 9.085683 4.526384 6.126484 26 C 5.239631 2.369810 3.620101 2.354711 2.964300 27 C 6.417346 3.621561 2.346225 2.649067 3.586783 28 C 7.575189 4.072907 1.343195 4.034812 4.585761 29 C 7.799614 3.615565 2.348954 4.945387 5.057134 30 C 6.865673 2.344451 3.607177 4.793869 4.634325 31 C 5.545937 1.353885 4.062410 3.678136 3.623679 32 H 8.058173 6.870805 6.612333 4.736132 3.122827 33 H 6.738252 3.345198 4.866314 4.243812 2.134601 34 H 4.174958 4.769775 5.748637 0.974052 3.193819 35 H 2.832924 2.247926 6.200974 3.357905 4.124847 36 H 2.453406 7.151726 10.636827 6.083257 6.861640 37 H 4.418428 8.631733 11.410559 6.619086 7.296359 38 H 6.772166 10.728957 12.764222 8.034059 8.809904 39 H 7.120609 9.731464 9.907510 5.854066 7.480883 40 H 4.917786 7.347679 8.089209 3.677745 5.628626 41 H 6.583547 4.512016 2.586519 2.261296 3.714077 42 H 8.832097 4.506323 2.587884 5.988186 6.019436 43 H 7.287398 2.556273 4.508229 5.759966 5.365101 44 H 4.097820 2.295513 6.132938 3.359039 2.079502 45 H 3.530041 3.835359 6.740258 2.708670 2.046900 46 H 4.207514 4.673693 5.548242 2.578858 5.132334 47 H 3.481090 4.402418 6.595635 3.916702 5.940374 48 H 4.618615 3.531007 4.882539 3.303001 5.218967 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470718 6.433689 0.000000 9 N 9.213642 11.324331 7.629220 0.000000 10 C 1.319479 1.359539 5.757536 10.016286 0.000000 11 C 2.201929 1.320056 5.656264 11.365756 2.088283 12 C 2.433889 3.602149 3.346994 10.005387 3.473434 13 C 3.282258 4.361570 2.971122 10.019763 4.255467 14 C 4.613238 5.856041 2.478041 10.050361 5.709918 15 C 5.706740 6.850646 3.165548 10.352497 6.719645 16 C 4.741019 6.423317 1.301393 8.886040 6.000182 17 C 6.087803 8.068880 2.308039 7.753326 7.405079 18 C 5.291410 7.393447 1.381204 6.860457 6.598348 19 C 8.286398 10.449443 6.488662 1.157800 9.171232 20 C 5.678573 7.904981 2.466499 5.386240 6.910553 21 C 6.593798 8.840141 3.731542 4.830830 7.790169 22 C 7.315511 9.569828 4.876907 3.508051 8.409596 23 C 7.228556 9.448604 5.082840 2.596128 8.229061 24 C 6.402961 8.578100 4.250881 3.509153 7.398288 25 C 5.572247 7.763811 2.869477 4.832730 6.694495 26 C 3.974783 4.258985 4.436163 11.377582 4.571686 27 C 4.318614 4.307269 5.220212 11.593880 4.644876 28 C 5.384452 4.840117 6.568737 12.923468 5.462022 29 C 6.077282 5.305170 7.225928 13.985106 6.143818 30 C 5.838419 5.262087 6.684974 13.814220 6.087933 31 C 4.854486 4.757388 5.348727 12.572538 5.350165 32 H 2.099379 2.151779 6.388397 9.748206 1.080648 33 H 3.230186 2.150226 6.131355 12.296058 3.149486 34 H 3.196843 4.953874 1.989101 8.185389 4.315650 35 H 5.108314 6.105179 3.321276 10.944461 6.143881 36 H 6.963884 8.968261 3.350659 7.705471 8.270265 37 H 6.962642 9.159897 4.068340 5.637024 8.184461 38 H 8.148837 10.386780 5.836382 3.486446 9.215173 39 H 6.656611 8.724366 4.893690 3.488568 7.530182 40 H 5.151407 7.234504 2.520583 5.648860 6.243865 41 H 4.115226 4.381594 4.989542 10.819230 4.448703 42 H 7.014184 6.012402 8.301160 14.995928 6.952474 43 H 6.635103 5.943174 7.431671 14.705206 6.862528 44 H 3.262834 3.973281 4.035713 10.906555 4.128596 45 H 2.517048 4.195413 2.730787 9.136783 3.752604 46 H 5.578986 6.864245 2.969668 9.615377 6.578057 47 H 6.621082 7.852126 3.465568 10.532030 7.696647 48 H 6.030021 6.830249 4.170470 11.310912 6.892778 11 12 13 14 15 11 C 0.000000 12 C 2.526196 0.000000 13 C 3.337458 1.550170 0.000000 14 C 4.755685 2.547985 1.560060 0.000000 15 C 5.826007 3.914211 2.550751 1.534577 0.000000 16 C 5.433960 2.956608 2.519085 1.506594 2.483368 17 C 7.215277 4.762293 4.811550 3.914158 4.678276 18 C 6.676629 4.354644 4.269938 3.670100 4.345208 19 C 10.405514 8.932864 8.939954 8.923901 9.256566 20 C 7.401370 5.332689 5.288851 4.937122 5.476656 21 C 8.389591 6.364581 6.525110 6.143604 6.766528 22 C 9.275360 7.444708 7.595366 7.343216 7.880845 23 C 9.276412 7.635787 7.630921 7.538008 7.919852 24 C 8.393935 6.804109 6.610719 6.600954 6.860501 25 C 7.410581 5.606976 5.353567 5.237970 5.549776 26 C 3.204850 2.506216 1.524008 2.531158 3.007448 27 C 3.585799 3.567372 2.536667 3.624137 3.676922 28 C 4.216080 4.697444 3.806866 4.769540 4.686277 29 C 4.522018 5.053060 4.347782 5.121564 5.140122 30 C 4.220699 4.367319 3.843092 4.414620 4.682511 31 C 3.565549 3.090522 2.553927 3.112108 3.645296 32 H 3.131690 4.459109 5.181261 6.615917 7.564968 33 H 1.081526 2.858229 3.533807 4.812073 5.838707 34 H 4.330571 2.639189 1.931184 2.516929 3.080898 35 H 4.882056 2.764152 2.165461 1.093078 2.160175 36 H 8.138574 5.719218 5.869587 4.950120 5.679299 37 H 8.625027 6.510567 6.806974 6.303870 7.043740 38 H 10.114037 8.304079 8.555260 8.274766 8.862244 39 H 8.648675 7.269379 6.960600 7.081616 7.203313 40 H 6.857474 5.126974 4.641918 4.613483 4.772118 41 H 3.893049 3.818179 2.738816 3.875532 3.820463 42 H 5.345607 6.097973 5.430693 6.173527 6.109566 43 H 4.877124 5.043948 4.688095 5.085035 5.399731 44 H 2.739807 1.091309 2.188556 2.812823 4.236295 45 H 3.312780 1.091497 2.178737 2.764246 4.187535 46 H 5.995631 4.196729 2.768769 2.164384 1.091919 47 H 6.786055 4.711300 3.502286 2.170087 1.092080 48 H 5.787718 4.240021 2.811284 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737537 6.609162 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715905 3.024819 2.502026 3.721409 1.400894 22 C 5.973021 4.402657 3.774264 2.455102 2.421011 23 C 6.315638 5.195994 4.264347 1.438329 2.790114 24 C 5.539664 4.938892 3.764966 2.455422 2.420930 25 C 4.155424 3.758400 2.487088 3.722705 1.400266 26 C 3.861097 6.236581 5.760362 10.324591 6.780058 27 C 4.887742 7.254510 6.588928 10.604584 7.422735 28 C 6.137822 8.539377 7.938890 11.952581 8.804187 29 C 6.574853 8.973958 8.562234 12.974736 9.576886 30 C 5.853877 8.177499 7.947013 12.754522 9.093683 31 C 4.505684 6.812043 6.585289 11.493608 7.752664 32 H 6.794402 8.027928 7.129972 8.996448 7.234733 33 H 5.689544 7.596733 7.198248 11.304617 8.074376 34 H 2.498515 4.254644 3.238600 7.131611 3.837382 35 H 2.120639 4.258130 4.328279 9.804372 5.703437 36 H 3.489110 1.079825 2.209506 6.601054 2.936010 37 H 4.817911 2.735737 2.724553 4.588809 2.160536 38 H 6.862120 5.069350 4.649797 2.672808 3.405716 39 H 6.185193 5.879156 4.636419 2.673509 3.405666 40 H 3.775453 4.026349 2.685158 4.598349 2.150295 41 H 4.926459 7.183800 6.342028 9.873604 6.990626 42 H 7.640130 10.040745 9.640468 14.000265 10.650485 43 H 6.487052 8.716788 8.629856 13.627481 9.850507 44 H 3.345116 5.071545 4.942243 9.817345 6.063207 45 H 2.569442 3.921457 3.503303 8.052661 4.427169 46 H 2.756639 4.792201 4.175585 8.556143 5.070441 47 H 2.695590 4.495191 4.396657 9.427678 5.582074 48 H 3.437608 5.711951 5.399999 10.231249 6.522194 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428475 1.398923 0.000000 25 C 2.416863 2.791650 2.407601 1.387000 0.000000 26 C 8.039693 9.088888 9.052715 7.960454 6.744967 27 C 8.742980 9.662096 9.429796 8.224154 7.130927 28 C 10.124842 11.048126 10.798525 9.574740 8.501744 29 C 10.856414 11.878738 11.758062 10.592761 9.439716 30 C 10.305038 11.424545 11.465024 10.395866 9.157470 31 C 8.941634 10.082123 10.177896 9.157439 7.889939 32 H 8.031682 8.485595 8.196389 7.411208 6.896106 33 H 9.086037 10.059218 10.122968 9.227832 8.162486 34 H 5.161036 6.046579 5.877835 4.761868 3.580773 35 H 6.797577 8.069323 8.395014 7.546215 6.170063 36 H 2.925184 4.245389 5.260722 5.278615 4.282388 37 H 1.084724 2.136002 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332248 9.136735 8.770693 7.509952 6.517911 42 H 11.935836 12.948632 12.801992 11.617404 10.484476 43 H 11.011472 12.183013 12.309362 11.289503 10.019142 44 H 7.008700 8.169506 8.490015 7.733582 6.498938 45 H 5.361560 6.453519 6.740580 6.028587 4.845811 46 H 6.427422 7.413050 7.282423 6.126839 4.895354 47 H 6.781938 7.935312 8.076666 7.110698 5.798476 48 H 7.826851 8.927771 8.917588 7.806784 6.524807 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540748 5.471652 6.257540 7.030329 7.084561 33 H 3.038506 3.522560 3.890571 3.874930 3.430515 34 H 3.200154 3.616441 5.002471 5.883955 5.639437 35 H 2.741851 4.021306 4.968894 5.020341 4.064571 36 H 7.287544 8.328406 9.606745 10.007804 9.164812 37 H 8.326320 9.168248 10.531907 11.147196 10.472148 38 H 10.062369 10.680522 12.066673 12.865769 12.364956 39 H 8.198398 8.280133 9.582953 10.695550 10.638776 40 H 5.936264 6.206541 7.557971 8.548053 8.358914 41 H 2.150525 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166664 1.083613 44 H 2.743358 3.986076 4.912570 4.963871 4.030677 45 H 3.457080 4.471202 5.688122 6.112649 5.416166 46 H 3.348604 3.696527 4.803848 5.520238 5.293106 47 H 4.008415 4.732346 5.658976 5.992656 5.437893 48 H 2.668314 3.178563 3.940599 4.284063 3.914605 31 32 33 34 35 31 C 0.000000 32 H 6.387093 0.000000 33 H 2.975622 4.164453 0.000000 34 H 4.435081 4.943910 4.908555 0.000000 35 H 2.795154 7.125467 4.727475 3.521264 0.000000 36 H 7.803591 8.848427 8.522541 5.294946 5.201030 37 H 9.090465 8.495968 9.251850 5.689608 6.804100 38 H 11.009085 9.252761 10.899724 7.070258 8.938490 39 H 9.472678 7.447938 9.512769 5.041727 8.089530 40 H 7.147461 6.504856 7.574929 2.790684 5.628690 41 H 3.371744 5.127940 4.106780 3.184374 4.515699 42 H 3.388299 7.790141 4.636855 6.936791 6.027318 43 H 2.134360 7.878964 3.949432 6.557289 4.532510 44 H 2.796474 5.164342 2.700416 3.627723 2.583755 45 H 4.097986 4.600123 3.801247 2.521761 3.093854 46 H 4.290364 7.312741 6.170787 2.632703 3.062786 47 H 4.443584 8.541667 6.760781 3.904562 2.515625 48 H 3.114264 7.776408 5.645537 3.731960 2.484140 36 37 38 39 40 36 H 0.000000 37 H 2.306184 0.000000 38 H 4.709970 2.464870 0.000000 39 H 6.292945 4.959580 4.301173 0.000000 40 H 4.751894 4.297531 4.959422 2.479881 0.000000 41 H 8.260565 8.870288 10.178172 7.461156 5.545995 42 H 11.070017 12.230297 13.939944 11.681340 9.573534 43 H 9.652063 11.092712 13.090090 11.586798 9.265040 44 H 5.958043 7.006980 8.971785 8.262576 6.071568 45 H 4.827699 5.469920 7.274719 6.601233 4.537741 46 H 5.805241 6.863072 8.440590 6.354951 4.010057 47 H 5.388755 6.970712 8.869178 7.527284 5.132150 48 H 6.710784 8.106393 9.919719 8.072595 5.681669 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479970 5.961042 4.502699 0.000000 45 H 4.552117 7.167963 6.064815 1.778415 0.000000 46 H 3.525009 6.483674 6.129875 4.755634 4.375152 47 H 4.897462 6.913618 6.022619 4.918730 4.847412 48 H 3.518073 5.187040 4.626103 4.443804 4.750878 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361367 0.0722604 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9196388415 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000004 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 2423 2221. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 1278 224. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 -0.000000099 -0.000003406 -0.000001487 2 9 -0.000001090 -0.000001382 -0.000000309 3 9 0.000001312 0.000003459 0.000001149 4 8 0.000000429 0.000001053 0.000000233 5 7 -0.000002152 0.000000630 0.000001127 6 7 -0.000002716 0.000001767 0.000001262 7 7 -0.000002967 0.000002342 0.000001826 8 7 0.000000592 -0.000000947 -0.000000516 9 7 0.000001265 0.000001214 0.000000186 10 6 -0.000002934 0.000002617 0.000002304 11 6 -0.000003118 0.000001327 0.000001795 12 6 -0.000001392 -0.000000017 0.000000430 13 6 0.000000028 -0.000000054 -0.000000026 14 6 0.000000712 -0.000001070 -0.000000823 15 6 0.000002094 -0.000000939 -0.000001116 16 6 0.000000618 -0.000001954 -0.000000991 17 6 0.000000212 -0.000003147 -0.000001387 18 6 0.000000468 -0.000001824 -0.000000929 19 6 0.000001024 0.000000739 -0.000000070 20 6 0.000000549 -0.000001116 -0.000000792 21 6 0.000000057 -0.000001870 -0.000000848 22 6 0.000000109 -0.000001140 -0.000000600 23 6 0.000001021 0.000000019 -0.000000206 24 6 0.000001435 0.000000767 -0.000000127 25 6 0.000001188 0.000000250 -0.000000334 26 6 0.000000221 0.000000486 0.000000120 27 6 0.000000466 0.000001824 0.000000744 28 6 0.000000860 0.000002143 0.000000731 29 6 0.000000314 0.000001478 0.000000555 30 6 -0.000000437 0.000000275 0.000000259 31 6 -0.000000243 -0.000000368 0.000000103 32 1 -0.000003155 0.000003310 0.000002486 33 1 -0.000002837 0.000001012 0.000001273 34 1 0.000000523 0.000000686 0.000000061 35 1 0.000000210 -0.000001902 -0.000000937 36 1 -0.000000124 -0.000003815 -0.000001724 37 1 -0.000000489 -0.000002785 -0.000001064 38 1 -0.000000199 -0.000001690 -0.000000686 39 1 0.000002017 0.000001728 0.000000141 40 1 0.000001720 0.000000613 -0.000000223 41 1 0.000001053 0.000002412 0.000000717 42 1 0.000000360 0.000001903 0.000000706 43 1 -0.000000776 -0.000000353 0.000000046 44 1 -0.000002037 -0.000001023 0.000000239 45 1 -0.000001716 -0.000000699 0.000000169 46 1 0.000002658 -0.000000157 -0.000000875 47 1 0.000002662 -0.000001801 -0.000001625 48 1 0.000002306 -0.000000595 -0.000000969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003815 RMS 0.000001449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000570 RMS 0.000000117 Search for a local minimum. Step number 241 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 241 DE= 1.00D-11 DEPred=-1.43D-11 R=-6.97D-01 Trust test=-6.97D-01 RLast= 6.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04585 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-2.80994533D-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= 2.21330455D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006043 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 0.00000 0.00000 3.27812 R2 3.24509 0.00000 0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R4 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 -0.00000 0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 -0.00000 0.00000 0.00000 0.00000 1.84069 R7 2.54744 -0.00000 0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 -0.00000 0.00000 0.00000 0.00000 2.54279 R9 2.73856 -0.00000 0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R11 2.56916 0.00000 0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 -0.00000 0.00000 -0.00000 -0.00000 2.45928 R14 2.61010 -0.00000 0.00000 0.00000 0.00000 2.61010 R15 2.18792 0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R17 2.04379 0.00000 0.00000 0.00000 0.00000 2.04379 R18 2.92940 0.00000 0.00000 0.00000 0.00000 2.92940 R19 2.06227 -0.00000 0.00000 -0.00000 -0.00000 2.06227 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.94809 0.00000 0.00000 -0.00000 -0.00000 2.94808 R22 2.87996 -0.00000 0.00000 0.00000 0.00000 2.87996 R23 2.89993 -0.00000 0.00000 0.00000 0.00000 2.89993 R24 2.84705 0.00000 0.00000 0.00000 0.00000 2.84705 R25 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 R26 2.06343 0.00000 0.00000 0.00000 0.00000 2.06343 R27 2.06373 0.00000 0.00000 -0.00000 -0.00000 2.06373 R28 2.06416 -0.00000 0.00000 -0.00000 -0.00000 2.06416 R29 2.58320 -0.00000 0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 -0.00000 0.00000 -0.00000 -0.00000 2.78605 R32 2.71805 -0.00000 0.00000 -0.00000 -0.00000 2.71805 R33 2.64731 -0.00000 0.00000 0.00000 0.00000 2.64731 R34 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R35 2.61895 -0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R37 2.64540 0.00000 0.00000 0.00000 0.00000 2.64540 R38 2.04852 0.00000 0.00000 -0.00000 -0.00000 2.04852 R39 2.64358 0.00000 0.00000 -0.00000 -0.00000 2.64358 R40 2.62105 0.00000 0.00000 0.00000 0.00000 2.62105 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63477 -0.00000 0.00000 -0.00000 -0.00000 2.63477 R44 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R45 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R46 2.04525 -0.00000 0.00000 -0.00000 -0.00000 2.04525 R47 2.61831 0.00000 0.00000 -0.00000 -0.00000 2.61831 R48 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61669 0.00000 0.00000 -0.00000 -0.00000 2.61669 R51 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 A1 1.56220 -0.00000 0.00000 0.00000 0.00000 1.56221 A2 1.87019 -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 0.000372 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-8.678757D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963080 7.943592 6.660924 2 9 0 -2.017616 10.800406 2.891145 3 9 0 2.343904 9.541000 -0.062688 4 8 0 1.107453 8.410652 4.434434 5 7 0 1.136179 11.165352 5.059631 6 7 0 2.178876 10.894551 5.869988 7 7 0 2.712464 12.542331 4.419267 8 7 0 -0.481848 7.355714 6.489849 9 7 0 3.710825 4.230102 12.044762 10 6 0 3.096967 11.744467 5.450731 11 6 0 1.473386 12.143660 4.199508 12 6 0 -0.086379 10.390972 5.135930 13 6 0 -0.045361 9.171865 4.179309 14 6 0 -1.329341 8.305132 4.363570 15 6 0 -1.300584 7.076344 3.444776 16 6 0 -1.461630 7.858343 5.796297 17 6 0 -2.194866 7.254213 8.033321 18 6 0 -0.875571 7.013290 7.768698 19 6 0 2.937383 4.703043 11.324612 20 6 0 0.107867 6.426488 8.697199 21 6 0 -0.142437 6.376717 10.074651 22 6 0 0.779853 5.809612 10.939786 23 6 0 1.975716 5.289883 10.430407 24 6 0 2.242127 5.342236 9.058084 25 6 0 1.310331 5.908418 8.200783 26 6 0 0.057522 9.665800 2.741240 27 6 0 1.171717 9.358312 1.961509 28 6 0 1.260254 9.850185 0.668258 29 6 0 0.278750 10.647976 0.102637 30 6 0 -0.837664 10.960991 0.871645 31 6 0 -0.925916 10.468067 2.162621 32 1 0 4.074917 11.795103 5.907732 33 1 0 0.792000 12.527149 3.452282 34 1 0 0.984158 7.984352 5.301523 35 1 0 -2.195677 8.924110 4.116289 36 1 0 -2.751525 7.048788 8.935514 37 1 0 -1.056162 6.799078 10.478807 38 1 0 0.585177 5.774153 12.005603 39 1 0 3.171228 4.938626 8.671789 40 1 0 1.505940 5.946750 7.135463 41 1 0 1.964068 8.743438 2.368300 42 1 0 0.391088 11.011748 -0.911543 43 1 0 -1.638635 11.581033 0.486664 44 1 0 -0.933289 11.037693 4.900454 45 1 0 -0.173292 10.049976 6.169145 46 1 0 -0.411262 6.478201 3.653632 47 1 0 -2.187199 6.460203 3.608853 48 1 0 -1.280174 7.382894 2.396568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823538 0.000000 3 F 8.713365 5.416095 0.000000 4 O 4.663114 4.225958 4.799021 0.000000 5 N 5.454154 3.844729 5.507746 2.824902 0.000000 6 N 5.981091 5.147127 6.087362 3.062437 1.348046 7 N 7.641023 5.267174 5.406639 4.432502 2.188793 8 N 2.555656 5.212980 7.462981 2.804193 4.379141 9 N 9.344341 12.640120 13.291517 9.064857 10.174406 10 C 7.255025 5.796697 5.984995 4.013148 2.081592 11 C 6.586453 3.962731 5.069315 3.758251 1.345588 12 C 4.073166 2.989377 5.801237 2.416402 1.449183 13 C 4.022456 2.863792 4.882559 1.404818 2.478910 14 C 2.842121 2.977944 5.883183 2.440106 3.839811 15 C 3.722851 3.832660 5.626644 2.925481 5.026486 16 C 1.734704 4.171902 7.186176 2.959713 4.269379 17 C 1.717227 6.248910 9.559036 5.019427 5.935967 18 C 2.539747 6.279892 8.836568 4.123387 5.350308 19 C 8.189421 11.526197 12.386631 8.035519 9.179094 20 C 3.984813 7.573579 9.562199 4.806999 6.061861 21 C 4.697303 8.642227 10.906889 6.124636 7.050980 22 C 6.072238 9.874942 11.722795 7.013724 7.961604 23 C 6.755951 10.156428 11.327514 6.815040 8.004448 24 C 6.293457 9.271902 10.041337 5.663991 7.149785 25 C 4.977464 7.949783 9.085641 4.526336 6.126380 26 C 5.239652 2.369810 3.620100 2.354710 2.964304 27 C 6.417357 3.621560 2.346225 2.649065 3.586784 28 C 7.575202 4.072908 1.343195 4.034810 4.585763 29 C 7.799633 3.615565 2.348954 4.945385 5.057139 30 C 6.865700 2.344451 3.607177 4.793868 4.634333 31 C 5.545966 1.353885 4.062410 3.678135 3.623687 32 H 8.058216 6.870821 6.612359 4.736134 3.122827 33 H 6.738324 3.345215 4.866261 4.243782 2.134601 34 H 4.174963 4.769773 5.748636 0.974052 3.193804 35 H 2.832929 2.247926 6.200983 3.357904 4.124842 36 H 2.453404 7.151759 10.636830 6.083264 6.861691 37 H 4.418425 8.631781 11.410596 6.619127 7.296450 38 H 6.772163 10.728984 12.764243 8.034084 8.809947 39 H 7.120613 9.731414 9.907441 5.853999 7.480724 40 H 4.917794 7.347630 8.089140 3.677657 5.628464 41 H 6.583552 4.512016 2.586519 2.261293 3.714072 42 H 8.832116 4.506323 2.587884 5.988184 6.019441 43 H 7.287428 2.556273 4.508229 5.759965 5.365110 44 H 4.097898 2.295516 6.132932 3.359040 2.079502 45 H 3.530101 3.835357 6.740258 2.708674 2.046900 46 H 4.207487 4.673672 5.548216 2.578859 5.132328 47 H 3.481030 4.402412 6.595636 3.916703 5.940373 48 H 4.618580 3.530980 4.882550 3.303020 5.218971 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470688 6.433657 0.000000 9 N 9.213554 11.324224 7.629221 0.000000 10 C 1.319479 1.359539 5.757503 10.016174 0.000000 11 C 2.201929 1.320056 5.656238 11.365673 2.088283 12 C 2.433888 3.602149 3.346981 10.005350 3.473433 13 C 3.282266 4.361562 2.971114 10.019745 4.255469 14 C 4.613239 5.856036 2.478044 10.050365 5.709917 15 C 5.706750 6.850636 3.165572 10.352539 6.719649 16 C 4.741020 6.423318 1.301393 8.886041 6.000182 17 C 6.087832 8.068920 2.308038 7.753328 7.405110 18 C 5.291402 7.393442 1.381205 6.860458 6.598338 19 C 8.286316 10.449345 6.488662 1.157800 9.171129 20 C 5.678538 7.904946 2.466499 5.386241 6.910512 21 C 6.593824 8.840172 3.731547 4.830830 7.790194 22 C 7.315513 9.569831 4.876910 3.508051 8.409592 23 C 7.228485 9.448524 5.082841 2.596128 8.228975 24 C 6.402824 8.577949 4.250877 3.509154 7.398129 25 C 5.572119 7.763675 2.869472 4.832730 6.694350 26 C 3.974800 4.258982 4.436157 11.377563 4.571699 27 C 4.318635 4.307256 5.220205 11.593860 4.644889 28 C 5.384474 4.840108 6.568731 12.923446 5.462040 29 C 6.077303 5.305171 7.225924 13.985084 6.143838 30 C 5.838438 5.262098 6.684971 13.814201 6.087954 31 C 4.854502 4.757398 5.348723 12.572520 5.350183 32 H 2.099379 2.151779 6.388360 9.748074 1.080648 33 H 3.230186 2.150226 6.131333 12.295985 3.149486 34 H 3.196836 4.953846 1.989090 8.185375 4.315633 35 H 5.108308 6.105176 3.321274 10.944457 6.143877 36 H 6.963921 8.968316 3.350659 7.705477 8.270307 37 H 6.962729 9.159996 4.068349 5.637022 8.184553 38 H 8.148873 10.386823 5.836388 3.486445 9.215210 39 H 6.656418 8.724147 4.893684 3.488569 7.529954 40 H 5.151214 7.234301 2.520575 5.648859 6.243654 41 H 4.115246 4.381570 4.989534 10.819208 4.448710 42 H 7.014205 6.012405 8.301157 14.995906 6.952495 43 H 6.635120 5.943191 7.431669 14.705186 6.862550 44 H 3.262830 3.973285 4.035709 10.906522 4.128595 45 H 2.517042 4.195414 2.730770 9.136748 3.752601 46 H 5.578996 6.864222 2.969704 9.615436 6.578054 47 H 6.621087 7.852118 3.465588 10.532074 7.696647 48 H 6.030042 6.830246 4.170493 11.310959 6.892793 11 12 13 14 15 11 C 0.000000 12 C 2.526196 0.000000 13 C 3.337449 1.550170 0.000000 14 C 4.755680 2.547985 1.560059 0.000000 15 C 5.825995 3.914212 2.550751 1.534577 0.000000 16 C 5.433966 2.956621 2.519089 1.506595 2.483367 17 C 7.215323 4.762336 4.811566 3.914158 4.678260 18 C 6.676632 4.354656 4.269942 3.670104 4.345217 19 C 10.405440 8.932830 8.939937 8.923905 9.256605 20 C 7.401346 5.332682 5.288846 4.937125 5.476677 21 C 8.389626 6.364617 6.525131 6.143613 6.766537 22 C 9.275370 7.444727 7.595378 7.343224 7.880863 23 C 9.276351 7.635760 7.630908 7.538013 7.919888 24 C 8.393812 6.804040 6.610680 6.600954 6.860550 25 C 7.410468 5.606908 5.353526 5.237968 5.549823 26 C 3.204842 2.506217 1.524008 2.531158 3.007440 27 C 3.585779 3.567371 2.536667 3.624137 3.676918 28 C 4.216063 4.697443 3.806866 4.769541 4.686271 29 C 4.522011 5.053059 4.347782 5.121565 5.140111 30 C 4.220703 4.367319 3.843092 4.414620 4.682497 31 C 3.565554 3.090523 2.553928 3.112108 3.645282 32 H 3.131690 4.459108 5.181266 6.615916 7.564975 33 H 1.081526 2.858229 3.533791 4.812065 5.838685 34 H 4.330545 2.639183 1.931181 2.516929 3.080915 35 H 4.882054 2.764144 2.165459 1.093078 2.160176 36 H 8.138633 5.719269 5.869605 4.950119 5.679278 37 H 8.625124 6.510646 6.807019 6.303884 7.043735 38 H 10.114082 8.304120 8.555285 8.274775 8.862255 39 H 8.648496 7.269276 6.960541 7.081613 7.203375 40 H 6.857301 5.126862 4.641847 4.613477 4.772183 41 H 3.893020 3.818177 2.738815 3.875532 3.820465 42 H 5.345600 6.097972 5.430694 6.173529 6.109556 43 H 4.877134 5.043948 4.688095 5.085035 5.399715 44 H 2.739812 1.091308 2.188557 2.812826 4.236294 45 H 3.312783 1.091497 2.178737 2.764242 4.187537 46 H 5.995607 4.196729 2.768762 2.164383 1.091920 47 H 6.786048 4.711301 3.502285 2.170088 1.092080 48 H 5.787709 4.240022 2.811289 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430408 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737538 6.609165 5.702665 0.000000 20 C 3.595658 2.535438 1.474314 4.228443 0.000000 21 C 4.715909 3.024814 2.502026 3.721408 1.400895 22 C 5.973024 4.402655 3.774264 2.455102 2.421012 23 C 6.315640 5.195996 4.264348 1.438328 2.790115 24 C 5.539662 4.938897 3.764967 2.455422 2.420930 25 C 4.155422 3.758407 2.487089 3.722705 1.400266 26 C 3.861100 6.236595 5.760365 10.324574 6.780053 27 C 4.887742 7.254516 6.588927 10.604565 7.422727 28 C 6.137823 8.539384 7.938890 11.952561 8.804180 29 C 6.574857 8.973971 8.562236 12.974717 9.576881 30 C 5.853883 8.177517 7.947019 12.754505 9.093681 31 C 4.505691 6.812063 6.585295 11.493592 7.752662 32 H 6.794398 8.027951 7.129956 8.996327 7.234684 33 H 5.689553 7.596785 7.198256 11.304552 8.074358 34 H 2.498511 4.254646 3.238596 7.131597 3.837374 35 H 2.120639 4.258132 4.328279 9.804368 5.703434 36 H 3.489110 1.079825 2.209508 6.601060 2.936014 37 H 4.817919 2.735726 2.724553 4.588808 2.160536 38 H 6.862124 5.069344 4.649797 2.672808 3.405717 39 H 6.185190 5.879163 4.636420 2.673509 3.405666 40 H 3.775450 4.026360 2.685161 4.598348 2.150296 41 H 4.926455 7.183800 6.342023 9.873584 6.990615 42 H 7.640134 10.040757 9.640470 14.000245 10.650481 43 H 6.487060 8.716810 8.629864 13.627465 9.850506 44 H 3.345137 5.071602 4.942264 9.817317 6.063208 45 H 2.569452 3.921505 3.503317 8.052629 4.427163 46 H 2.756643 4.792193 4.175605 8.556199 5.070477 47 H 2.695581 4.495155 4.396656 9.427719 5.582089 48 H 3.437606 5.711935 5.400008 10.231293 6.522217 21 22 23 24 25 21 C 0.000000 22 C 1.385887 0.000000 23 C 2.407144 1.399884 0.000000 24 C 2.791004 2.428474 1.398923 0.000000 25 C 2.416862 2.791649 2.407601 1.387000 0.000000 26 C 8.039712 9.088900 9.052701 7.960416 6.744929 27 C 8.742996 9.662105 9.429780 8.224112 7.130885 28 C 10.124859 11.048136 10.798509 9.574699 8.501704 29 C 10.856432 11.878748 11.758047 10.592722 9.439679 30 C 10.305058 11.424557 11.465011 10.395830 9.157436 31 C 8.941656 10.082136 10.177884 9.157403 7.889905 32 H 8.031700 8.485583 8.196287 7.411028 6.895947 33 H 9.086076 10.059233 10.122916 9.227722 8.162386 34 H 5.161052 6.046589 5.877822 4.761828 3.580726 35 H 6.797580 8.069323 8.395011 7.546208 6.170056 36 H 2.925176 4.245385 5.260729 5.278627 4.282401 37 H 1.084723 2.136000 3.387078 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408798 3.875633 39 H 3.875114 3.408974 2.155311 1.084138 2.150646 40 H 3.397182 3.875420 3.392465 2.145665 1.083807 41 H 8.332261 9.136742 8.770675 7.509906 6.517865 42 H 11.935855 12.948643 12.801977 11.617365 10.484440 43 H 11.011494 12.183026 12.309350 11.289469 10.019111 44 H 7.008742 8.169530 8.489995 7.733523 6.498882 45 H 5.361601 6.453540 6.740554 6.028518 4.845740 46 H 6.427446 7.413083 7.282475 6.126907 4.895419 47 H 6.781929 7.935316 8.076701 7.110759 5.798535 48 H 7.826864 8.927793 8.917627 7.806835 6.524853 26 27 28 29 30 26 C 0.000000 27 C 1.394259 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791772 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540764 5.471672 6.257566 7.030356 7.084586 33 H 3.038480 3.522516 3.890526 3.874898 3.430502 34 H 3.200152 3.616440 5.002470 5.883954 5.639435 35 H 2.741855 4.021312 4.968903 5.020349 4.064578 36 H 7.287560 8.328413 9.606754 10.007819 9.164833 37 H 8.326364 9.168287 10.531947 11.147238 10.472192 38 H 10.062393 10.680545 12.066697 12.865794 12.364982 39 H 8.198339 8.280068 9.582888 10.695489 10.638719 40 H 5.936198 6.206469 7.557904 8.547992 8.358858 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874755 3.381178 2.166665 1.083613 44 H 2.743356 3.986071 4.912564 4.963866 4.030673 45 H 3.457080 4.471202 5.688122 6.112648 5.416165 46 H 3.348582 3.696504 4.803821 5.520209 5.293077 47 H 4.008413 4.732346 5.658976 5.992654 5.437890 48 H 2.668312 3.178572 3.940603 4.284055 3.914586 31 32 33 34 35 31 C 0.000000 32 H 6.387113 0.000000 33 H 2.975615 4.164453 0.000000 34 H 4.435079 4.943896 4.908526 0.000000 35 H 2.795159 7.125463 4.727474 3.521261 0.000000 36 H 7.803614 8.848463 8.522608 5.294950 5.201031 37 H 9.090511 8.496057 9.251949 5.689644 6.804108 38 H 11.009111 9.252792 10.899773 7.070280 8.938493 39 H 9.472622 7.447681 9.512606 5.041668 8.089520 40 H 7.147404 6.504629 7.574773 2.790594 5.628681 41 H 3.371743 5.127955 4.106730 3.184373 4.515704 42 H 3.388299 7.790170 4.636824 6.936790 6.027327 43 H 2.134360 7.878989 3.949432 6.557287 4.532517 44 H 2.796472 5.164340 2.700427 3.627719 2.583751 45 H 4.097985 4.600119 3.801253 2.521758 3.093838 46 H 4.290339 7.312744 6.170750 2.632724 3.062786 47 H 4.443579 8.541669 6.760768 3.904570 2.515631 48 H 3.114245 7.776430 5.645512 3.731986 2.484136 36 37 38 39 40 36 H 0.000000 37 H 2.306158 0.000000 38 H 4.709960 2.464867 0.000000 39 H 6.292960 4.959579 4.301173 0.000000 40 H 4.751913 4.297531 4.959421 2.479878 0.000000 41 H 8.260566 8.870324 10.178193 7.461086 5.545916 42 H 11.070031 12.230339 13.939969 11.681278 9.573474 43 H 9.652089 11.092758 13.090116 11.586743 9.264989 44 H 5.958108 7.007067 8.971830 8.262485 6.071475 45 H 4.827754 5.470008 7.274763 6.601132 4.537627 46 H 5.805229 6.863081 8.440616 6.355032 4.010144 47 H 5.388711 6.970677 8.869168 7.527367 5.132240 48 H 6.710761 8.106393 9.919735 8.072659 5.681731 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529593 0.000000 44 H 4.479964 5.961036 4.502695 0.000000 45 H 4.552117 7.167962 6.064813 1.778414 0.000000 46 H 3.524992 6.483643 6.129846 4.755633 4.375159 47 H 4.897464 6.913618 6.022615 4.918733 4.847411 48 H 3.518093 5.187031 4.626078 4.443796 4.750879 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775862 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361358 0.0722609 0.0650451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9201131075 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000008 -0.000025 0.000028 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1133. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1731 1629. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1133. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2034 996. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 A.U. after 4 cycles NFock= 4 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 0.000000115 -0.000003309 -0.000001644 2 9 -0.000000926 -0.000001487 -0.000000368 3 9 0.000001508 0.000003367 0.000001000 4 8 0.000000699 0.000000892 0.000000468 5 7 -0.000002216 0.000001428 0.000001123 6 7 -0.000002166 0.000001549 0.000001595 7 7 -0.000003528 0.000003078 0.000002575 8 7 0.000000705 -0.000001178 -0.000000688 9 7 0.000001192 0.000001243 0.000000110 10 6 -0.000002829 0.000002037 0.000001825 11 6 -0.000002676 0.000000891 0.000001056 12 6 -0.000001818 -0.000000679 0.000000286 13 6 -0.000000186 0.000000363 -0.000000046 14 6 0.000000541 -0.000001442 -0.000000731 15 6 0.000002334 -0.000000936 -0.000001069 16 6 0.000000280 -0.000001414 -0.000000809 17 6 0.000000046 -0.000003039 -0.000001486 18 6 0.000000498 -0.000001674 -0.000001046 19 6 0.000001194 0.000000595 0.000000126 20 6 0.000000618 -0.000001198 -0.000000550 21 6 0.000000061 -0.000001632 -0.000000902 22 6 0.000000380 -0.000001251 -0.000000567 23 6 0.000000699 0.000000226 -0.000000303 24 6 0.000001479 0.000000715 -0.000000206 25 6 0.000001291 -0.000000032 -0.000000335 26 6 -0.000000075 0.000000580 0.000000297 27 6 0.000000868 0.000001749 0.000000430 28 6 0.000000536 0.000002309 0.000001060 29 6 0.000000243 0.000001518 0.000000524 30 6 -0.000000283 0.000000237 0.000000152 31 6 -0.000000575 -0.000000105 0.000000144 32 1 -0.000003188 0.000003362 0.000002494 33 1 -0.000002805 0.000000998 0.000001415 34 1 0.000000696 0.000000561 0.000000196 35 1 0.000000093 -0.000002020 -0.000000891 36 1 -0.000000029 -0.000003897 -0.000001676 37 1 -0.000000520 -0.000002669 -0.000001076 38 1 -0.000000176 -0.000001628 -0.000000685 39 1 0.000001932 0.000001660 0.000000152 40 1 0.000001634 0.000000605 -0.000000271 41 1 0.000001094 0.000002372 0.000000714 42 1 0.000000324 0.000001868 0.000000763 43 1 -0.000000736 -0.000000409 0.000000055 44 1 -0.000002133 -0.000001011 0.000000144 45 1 -0.000001681 -0.000000621 0.000000252 46 1 0.000002533 -0.000000168 -0.000000950 47 1 0.000002630 -0.000001779 -0.000001647 48 1 0.000002323 -0.000000622 -0.000001014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003897 RMS 0.000001449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000404 RMS 0.000000096 Search for a local minimum. Step number 242 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 242 DE= 1.05D-11 DEPred=-8.68D-11 R=-1.21D-01 Trust test=-1.21D-01 RLast= 1.78D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04585 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-1.67594885D-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= 2.21330453D-03 Quartic linear search produced a step of -0.60258. Iteration 1 RMS(Cart)= 0.00003838 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27812 -0.00000 -0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 0.00000 0.00000 0.00000 0.00000 3.24509 R3 2.55847 -0.00000 -0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 0.00000 0.00000 0.00000 0.00000 2.65472 R6 1.84069 0.00000 -0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 0.00000 0.00000 -0.00000 0.00000 2.54744 R8 2.54279 -0.00000 -0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 -0.00000 -0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R12 2.49454 0.00000 -0.00000 0.00000 0.00000 2.49454 R13 2.45928 0.00000 0.00000 0.00000 0.00000 2.45928 R14 2.61010 -0.00000 -0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 -0.00000 -0.00000 0.00000 -0.00000 2.18792 R16 2.04213 0.00000 -0.00000 0.00000 0.00000 2.04213 R17 2.04379 -0.00000 -0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 -0.00000 -0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 0.00000 0.00000 -0.00000 0.00000 2.06227 R20 2.06263 0.00000 0.00000 -0.00000 0.00000 2.06263 R21 2.94808 0.00000 0.00000 0.00000 0.00000 2.94808 R22 2.87996 -0.00000 -0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 0.00000 -0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 -0.00000 -0.00000 -0.00000 -0.00000 2.84705 R25 2.06562 0.00000 -0.00000 -0.00000 -0.00000 2.06562 R26 2.06343 -0.00000 -0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R28 2.06416 0.00000 0.00000 -0.00000 0.00000 2.06416 R29 2.58320 0.00000 0.00000 0.00000 0.00000 2.58320 R30 2.04057 0.00000 0.00000 -0.00000 0.00000 2.04057 R31 2.78605 0.00000 0.00000 -0.00000 0.00000 2.78605 R32 2.71805 0.00000 0.00000 0.00000 0.00000 2.71805 R33 2.64731 -0.00000 -0.00000 -0.00000 -0.00000 2.64731 R34 2.64612 0.00000 0.00000 -0.00000 -0.00000 2.64612 R35 2.61895 0.00000 0.00000 -0.00000 0.00000 2.61895 R36 2.04983 0.00000 0.00000 -0.00000 0.00000 2.04983 R37 2.64540 -0.00000 -0.00000 0.00000 -0.00000 2.64540 R38 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 R39 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R40 2.62105 -0.00000 -0.00000 -0.00000 -0.00000 2.62105 R41 2.04872 -0.00000 -0.00000 0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 -0.00000 0.00000 2.04810 R43 2.63477 0.00000 0.00000 -0.00000 0.00000 2.63477 R44 2.63587 0.00000 0.00000 -0.00000 0.00000 2.63587 R45 2.62003 -0.00000 -0.00000 -0.00000 -0.00000 2.62003 R46 2.04525 0.00000 0.00000 -0.00000 0.00000 2.04525 R47 2.61831 0.00000 0.00000 0.00000 0.00000 2.61831 R48 2.62919 -0.00000 -0.00000 0.00000 -0.00000 2.62919 R49 2.04712 -0.00000 -0.00000 0.00000 -0.00000 2.04712 R50 2.61669 0.00000 0.00000 0.00000 0.00000 2.61670 R51 2.04773 -0.00000 -0.00000 0.00000 -0.00000 2.04773 A1 1.56221 -0.00000 -0.00000 -0.00000 -0.00000 1.56220 A2 1.87019 0.00000 0.00000 0.00000 0.00000 1.87019 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11010 -0.00000 0.00000 -0.00000 -0.00000 2.11010 A5 2.25696 0.00000 -0.00000 0.00000 0.00000 2.25696 A6 1.79034 -0.00000 -0.00000 0.00000 -0.00000 1.79034 A7 1.78701 0.00000 -0.00000 -0.00000 -0.00000 1.78701 A8 1.95474 -0.00000 -0.00000 0.00000 -0.00000 1.95474 A9 2.00678 0.00000 0.00000 -0.00000 0.00000 2.00678 A10 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A11 2.15231 -0.00000 -0.00000 -0.00000 -0.00000 2.15231 A12 1.92665 -0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.14307 0.00000 -0.00000 0.00000 0.00000 2.14307 A14 2.21343 -0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94488 0.00000 0.00000 -0.00000 -0.00000 1.94488 A16 1.90357 -0.00000 -0.00000 0.00000 -0.00000 1.90357 A17 1.85871 -0.00000 -0.00000 -0.00000 -0.00000 1.85871 A18 1.93203 -0.00000 -0.00000 0.00000 -0.00000 1.93203 A19 1.91832 -0.00000 0.00000 0.00000 0.00000 1.91832 A20 1.90455 0.00000 -0.00000 0.00000 -0.00000 1.90455 A21 1.91323 -0.00000 -0.00000 -0.00000 -0.00000 1.91323 A22 1.93146 0.00000 -0.00000 -0.00000 -0.00000 1.93146 A23 1.86668 0.00000 0.00000 0.00000 0.00000 1.86668 A24 1.92012 -0.00000 0.00000 0.00000 0.00000 1.92012 A25 1.90626 0.00000 0.00000 0.00000 0.00000 1.90626 A26 1.92525 0.00000 -0.00000 -0.00000 -0.00000 1.92525 A27 1.93770 0.00000 -0.00000 -0.00000 -0.00000 1.93770 A28 1.92767 -0.00000 -0.00000 -0.00000 -0.00000 1.92767 A29 1.88702 0.00000 0.00000 0.00000 0.00000 1.88702 A30 1.91087 0.00000 0.00000 -0.00000 0.00000 1.91087 A31 1.91011 -0.00000 0.00000 -0.00000 -0.00000 1.91011 A32 1.88964 0.00000 0.00000 0.00000 0.00000 1.88964 A33 1.91705 0.00000 0.00000 0.00000 0.00000 1.91705 A34 1.92474 -0.00000 -0.00000 -0.00000 -0.00000 1.92474 A35 1.92856 0.00000 -0.00000 -0.00000 -0.00000 1.92856 A36 1.90015 -0.00000 -0.00000 -0.00000 -0.00000 1.90015 A37 1.89871 -0.00000 -0.00000 0.00000 -0.00000 1.89871 A38 1.89408 -0.00000 -0.00000 -0.00000 -0.00000 1.89408 A39 1.98776 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0.00000 2.09026 A58 2.09188 -0.00000 -0.00000 -0.00000 -0.00000 2.09188 A59 2.10104 0.00000 0.00000 -0.00000 0.00000 2.10104 A60 2.08712 -0.00000 -0.00000 -0.00000 -0.00000 2.08712 A61 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A62 2.10304 0.00000 0.00000 -0.00000 0.00000 2.10304 A63 2.10460 -0.00000 -0.00000 0.00000 -0.00000 2.10460 A64 2.08331 -0.00000 -0.00000 0.00000 -0.00000 2.08331 A65 2.09525 0.00000 0.00000 -0.00000 0.00000 2.09525 A66 2.10619 0.00000 0.00000 0.00000 0.00000 2.10619 A67 2.12969 -0.00000 -0.00000 -0.00000 -0.00000 2.12969 A68 2.04686 -0.00000 0.00000 0.00000 0.00000 2.04686 A69 2.08798 -0.00000 -0.00000 -0.00000 -0.00000 2.08798 A70 2.09456 0.00000 0.00000 0.00000 0.00000 2.09456 A71 2.10063 0.00000 0.00000 -0.00000 -0.00000 2.10063 A72 2.06855 -0.00000 -0.00000 -0.00000 -0.00000 2.06855 A73 2.07361 -0.00000 -0.00000 -0.00000 -0.00000 2.07361 A74 2.14102 0.00000 0.00000 0.00000 0.00000 2.14102 A75 2.06273 -0.00000 -0.00000 -0.00000 -0.00000 2.06273 A76 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-3.12782 D28 0.01247 0.00000 0.00000 0.00000 0.00000 0.01247 D29 3.14082 -0.00000 -0.00000 0.00000 -0.00000 3.14082 D30 0.94176 -0.00000 0.00001 -0.00000 0.00000 0.94176 D31 3.06948 -0.00000 0.00000 -0.00000 0.00000 3.06948 D32 -1.09818 -0.00000 0.00001 -0.00000 0.00000 -1.09817 D33 3.06347 0.00000 0.00001 -0.00000 0.00000 3.06347 D34 -1.09199 0.00000 0.00000 -0.00000 0.00000 -1.09199 D35 1.02353 0.00000 0.00000 -0.00000 0.00000 1.02353 D36 -1.11453 0.00000 0.00001 -0.00000 0.00000 -1.11453 D37 1.01319 -0.00000 0.00000 -0.00000 0.00000 1.01319 D38 3.12872 -0.00000 0.00000 -0.00000 0.00000 3.12872 D39 -1.00647 -0.00000 0.00001 0.00000 0.00001 -1.00646 D40 1.11663 0.00000 0.00001 0.00000 0.00001 1.11664 D41 -3.10193 -0.00000 0.00001 0.00000 0.00001 -3.10192 D42 -3.12333 -0.00000 0.00001 0.00000 0.00001 -3.12331 D43 -1.00022 0.00000 0.00001 0.00000 0.00001 -1.00021 D44 1.06440 -0.00000 0.00001 0.00000 0.00001 1.06441 D45 1.05574 0.00000 0.00001 0.00000 0.00001 1.05575 D46 -3.10434 0.00000 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0.00216 D83 0.00832 0.00000 0.00000 -0.00000 -0.00000 0.00832 D84 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D85 0.00696 -0.00000 0.00000 0.00000 0.00000 0.00697 D86 3.13916 -0.00000 0.00000 0.00000 0.00000 3.13916 D87 -3.11597 0.00000 0.00000 0.00000 0.00000 -3.11596 D88 0.01623 0.00000 0.00000 -0.00000 0.00000 0.01623 D89 3.13914 0.00000 -0.00000 -0.00000 -0.00000 3.13914 D90 0.00129 0.00000 -0.00000 -0.00000 -0.00000 0.00129 D91 0.00689 0.00000 0.00000 -0.00000 0.00000 0.00689 D92 -3.13096 0.00000 0.00000 -0.00000 0.00000 -3.13096 D93 3.14069 -0.00000 -0.00000 0.00000 -0.00000 3.14069 D94 0.00238 0.00000 -0.00000 0.00000 -0.00000 0.00238 D95 -0.00465 0.00000 -0.00000 0.00000 -0.00000 -0.00465 D96 3.14022 0.00000 -0.00000 -0.00000 -0.00000 3.14022 D97 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D98 -3.13421 0.00000 -0.00000 -0.00000 -0.00000 -3.13421 D99 3.13807 -0.00000 -0.00000 0.00000 0.00000 3.13808 D100 0.00408 -0.00000 -0.00000 -0.00000 -0.00000 0.00408 D101 -3.11013 0.00000 -0.00000 -0.00000 -0.00000 -3.11014 D102 0.02546 0.00000 -0.00000 0.00000 -0.00000 0.02546 D103 0.00023 -0.00000 -0.00000 0.00000 -0.00000 0.00023 D104 3.13583 0.00000 0.00000 0.00000 0.00000 3.13583 D105 -0.02050 -0.00000 0.00000 -0.00000 0.00000 -0.02050 D106 3.10838 0.00000 0.00000 0.00000 0.00000 3.10838 D107 -3.13041 -0.00000 0.00000 -0.00000 -0.00000 -3.13041 D108 -0.00154 0.00000 0.00000 -0.00000 0.00000 -0.00154 D109 3.14065 0.00000 0.00000 0.00000 0.00000 3.14065 D110 0.00121 -0.00000 -0.00000 -0.00000 -0.00000 0.00121 D111 0.00507 0.00000 -0.00000 -0.00000 -0.00000 0.00507 D112 -3.13437 -0.00000 -0.00000 -0.00000 -0.00000 -3.13437 D113 -3.14079 -0.00000 -0.00000 -0.00000 -0.00000 -3.14079 D114 -0.00006 -0.00000 -0.00000 -0.00000 -0.00000 -0.00006 D115 -0.00135 0.00000 0.00000 -0.00000 0.00000 -0.00135 D116 3.13938 0.00000 0.00000 0.00000 0.00000 3.13938 D117 0.00006 -0.00000 -0.00000 0.00000 -0.00000 0.00006 D118 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D119 -3.14065 -0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D120 -0.00021 0.00000 -0.00000 -0.00000 -0.00000 -0.00021 D121 3.13044 0.00000 0.00000 0.00000 0.00000 3.13044 D122 0.00140 -0.00000 -0.00000 0.00000 -0.00000 0.00140 D123 -0.01003 0.00000 -0.00000 0.00000 0.00000 -0.01003 D124 -3.13907 -0.00000 -0.00000 -0.00000 -0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000229 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-3.788468D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963059 7.943640 6.660935 2 9 0 -2.017623 10.800390 2.891139 3 9 0 2.343912 9.541018 -0.062686 4 8 0 1.107465 8.410668 4.434439 5 7 0 1.136159 11.165370 5.059630 6 7 0 2.178862 10.894575 5.869982 7 7 0 2.712428 12.542369 4.419270 8 7 0 -0.481842 7.355702 6.489846 9 7 0 3.710802 4.230046 12.044753 10 6 0 3.096943 11.744502 5.450727 11 6 0 1.473354 12.143684 4.199510 12 6 0 -0.086390 10.390975 5.135928 13 6 0 -0.045356 9.171868 4.179309 14 6 0 -1.329327 8.305119 4.363566 15 6 0 -1.300544 7.076323 3.444785 16 6 0 -1.461619 7.858346 5.796297 17 6 0 -2.194851 7.254258 8.033332 18 6 0 -0.875563 7.013302 7.768701 19 6 0 2.937365 4.702997 11.324605 20 6 0 0.107868 6.426484 8.697200 21 6 0 -0.142413 6.376759 10.074658 22 6 0 0.779870 5.809639 10.939790 23 6 0 1.975704 5.289852 10.430403 24 6 0 2.242093 5.342160 9.058074 25 6 0 1.310304 5.908355 8.200776 26 6 0 0.057525 9.665802 2.741239 27 6 0 1.171725 9.358323 1.961510 28 6 0 1.260258 9.850194 0.668258 29 6 0 0.278748 10.647976 0.102634 30 6 0 -0.837670 10.960982 0.871641 31 6 0 -0.925919 10.468059 2.162618 32 1 0 4.074894 11.795146 5.907725 33 1 0 0.791963 12.527171 3.452288 34 1 0 0.984171 7.984362 5.301525 35 1 0 -2.195670 8.924082 4.116271 36 1 0 -2.751506 7.048853 8.935532 37 1 0 -1.056115 6.799167 10.478819 38 1 0 0.585212 5.774215 12.005612 39 1 0 3.171172 4.938504 8.671773 40 1 0 1.505894 5.946654 7.135451 41 1 0 1.964080 8.743456 2.368303 42 1 0 0.391083 11.011747 -0.911546 43 1 0 -1.638645 11.581016 0.486657 44 1 0 -0.933307 11.037686 4.900449 45 1 0 -0.173301 10.049981 6.169143 46 1 0 -0.411225 6.478185 3.653665 47 1 0 -2.187160 6.460180 3.608849 48 1 0 -1.280112 7.382863 2.396574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823508 0.000000 3 F 8.713359 5.416095 0.000000 4 O 4.663107 4.225958 4.799023 0.000000 5 N 5.454109 3.844724 5.507750 2.824902 0.000000 6 N 5.981051 5.147121 6.087356 3.062428 1.348047 7 N 7.640977 5.267168 5.406648 4.432504 2.188793 8 N 2.555657 5.212983 7.462986 2.804202 4.379157 9 N 9.344341 12.640131 13.291534 9.064868 10.174451 10 C 7.254983 5.796690 5.984991 4.013142 2.081592 11 C 6.586406 3.962726 5.069325 3.758255 1.345587 12 C 4.073122 2.989374 5.801239 2.416401 1.449184 13 C 4.022438 2.863791 4.882559 1.404818 2.478910 14 C 2.842121 2.977947 5.883181 2.440106 3.839812 15 C 3.722877 3.832675 5.626644 2.925474 5.026485 16 C 1.734704 4.171895 7.186176 2.959715 4.269372 17 C 1.717227 6.248889 9.559035 5.019423 5.935935 18 C 2.539747 6.279885 8.836571 4.123389 5.350305 19 C 8.189420 11.526208 12.386647 8.035530 9.179135 20 C 3.984813 7.573579 9.562207 4.807006 6.061875 21 C 4.697305 8.642215 10.906882 6.124627 7.050961 22 C 6.072239 9.874935 11.722793 7.013720 7.961600 23 C 6.755951 10.156436 11.327528 6.815050 8.004483 24 C 6.293455 9.271922 10.041366 5.664019 7.149854 25 C 4.977462 7.949801 9.085669 4.526367 6.126445 26 C 5.239636 2.369810 3.620100 2.354711 2.964303 27 C 6.417348 3.621561 2.346225 2.649067 3.586785 28 C 7.575192 4.072907 1.343195 4.034811 4.585764 29 C 7.799618 3.615565 2.348954 4.945387 5.057139 30 C 6.865679 2.344451 3.607177 4.793869 4.634331 31 C 5.545944 1.353885 4.062410 3.678136 3.623684 32 H 8.058176 6.870814 6.612352 4.736127 3.122827 33 H 6.738276 3.345210 4.866282 4.243791 2.134601 34 H 4.174959 4.769774 5.748637 0.974052 3.193811 35 H 2.832925 2.247928 6.200975 3.357905 4.124849 36 H 2.453405 7.151735 10.636828 6.083259 6.861653 37 H 4.418427 8.631754 11.410576 6.619104 7.296397 38 H 6.772164 10.728970 12.764233 8.034071 8.809924 39 H 7.120611 9.731445 9.907485 5.854041 7.480823 40 H 4.917790 7.347660 8.089184 3.677713 5.628564 41 H 6.583547 4.512016 2.586519 2.261295 3.714076 42 H 8.832101 4.506323 2.587885 5.988186 6.019442 43 H 7.287405 2.556273 4.508229 5.759966 5.365107 44 H 4.097844 2.295512 6.132934 3.359039 2.079503 45 H 3.530053 3.835355 6.740259 2.708673 2.046900 46 H 4.207504 4.673694 5.548242 2.578859 5.132332 47 H 3.481077 4.402417 6.595631 3.916703 5.940373 48 H 4.618609 3.531007 4.882534 3.302999 5.218965 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470705 6.433675 0.000000 9 N 9.213608 11.324286 7.629219 0.000000 10 C 1.319479 1.359539 5.757520 10.016239 0.000000 11 C 2.201929 1.320056 5.656254 11.365724 2.088284 12 C 2.433888 3.602149 3.346993 10.005378 3.473433 13 C 3.282261 4.361563 2.971122 10.019758 4.255466 14 C 4.613237 5.856037 2.478042 10.050361 5.709915 15 C 5.706741 6.850637 3.165552 10.352503 6.719642 16 C 4.741014 6.423313 1.301393 8.886040 6.000176 17 C 6.087804 8.068888 2.308038 7.753328 7.405081 18 C 5.291401 7.393441 1.381205 6.860457 6.598338 19 C 8.286367 10.449402 6.488661 1.157800 9.171189 20 C 5.678557 7.904965 2.466499 5.386241 6.910533 21 C 6.593806 8.840152 3.731544 4.830830 7.790175 22 C 7.315511 9.569829 4.876908 3.508051 8.409592 23 C 7.228529 9.448571 5.082840 2.596128 8.229025 24 C 6.402908 8.578038 4.250878 3.509153 7.398223 25 C 5.572197 7.763754 2.869474 4.832730 6.694434 26 C 3.974793 4.258983 4.436162 11.377576 4.571693 27 C 4.318628 4.307261 5.220210 11.593874 4.644884 28 C 5.384468 4.840113 6.568736 12.923462 5.462034 29 C 6.077297 5.305174 7.225928 13.985099 6.143833 30 C 5.838432 5.262096 6.684974 13.814215 6.087948 31 C 4.854496 4.757395 5.348727 12.572533 5.350176 32 H 2.099379 2.151779 6.388378 9.748149 1.080648 33 H 3.230186 2.150226 6.131348 12.296030 3.149486 34 H 3.196838 4.953855 1.989099 8.185385 4.315637 35 H 5.108314 6.105182 3.321277 10.944460 6.143882 36 H 6.963886 8.968274 3.350659 7.705476 8.270269 37 H 6.962673 9.159936 4.068345 5.637023 8.184494 38 H 8.148850 10.386797 5.836385 3.486446 9.215185 39 H 6.656537 8.724276 4.893686 3.488568 7.530090 40 H 5.151331 7.234419 2.520578 5.648859 6.243778 41 H 4.115240 4.381579 4.989541 10.819223 4.448707 42 H 7.014200 6.012408 8.301160 14.995922 6.952490 43 H 6.635114 5.943188 7.431671 14.705200 6.862544 44 H 3.262832 3.973285 4.035717 10.906549 4.128597 45 H 2.517043 4.195414 2.730785 9.136777 3.752602 46 H 5.578988 6.864232 2.969670 9.615383 6.578051 47 H 6.621082 7.852119 3.465575 10.532043 7.696643 48 H 6.030023 6.830240 4.170473 11.310916 6.892775 11 12 13 14 15 11 C 0.000000 12 C 2.526196 0.000000 13 C 3.337451 1.550170 0.000000 14 C 4.755683 2.547986 1.560059 0.000000 15 C 5.826000 3.914212 2.550751 1.534577 0.000000 16 C 5.433960 2.956612 2.519086 1.506595 2.483367 17 C 7.215290 4.762306 4.811555 3.914158 4.678270 18 C 6.676628 4.354650 4.269941 3.670101 4.345208 19 C 10.405486 8.932857 8.939950 8.923902 9.256571 20 C 7.401361 5.332690 5.288852 4.937123 5.476657 21 C 8.389606 6.364600 6.525121 6.143608 6.766526 22 C 9.275366 7.444721 7.595373 7.343219 7.880845 23 C 9.276389 7.635781 7.630918 7.538009 7.919857 24 C 8.393886 6.804087 6.610706 6.600952 6.860510 25 C 7.410536 5.606954 5.353553 5.237968 5.549785 26 C 3.204844 2.506216 1.524008 2.531158 3.007446 27 C 3.585786 3.567373 2.536667 3.624136 3.676920 28 C 4.216070 4.697444 3.806866 4.769539 4.686275 29 C 4.522015 5.053060 4.347782 5.121564 5.140120 30 C 4.220703 4.367318 3.843092 4.414620 4.682510 31 C 3.565552 3.090521 2.553927 3.112109 3.645295 32 H 3.131690 4.459109 5.181261 6.615914 7.564965 33 H 1.081526 2.858230 3.533797 4.812070 5.838697 34 H 4.330555 2.639188 1.931183 2.516928 3.080899 35 H 4.882060 2.764152 2.165461 1.093078 2.160175 36 H 8.138591 5.719233 5.869592 4.950119 5.679292 37 H 8.625068 6.510603 6.806995 6.303877 7.043734 38 H 10.114057 8.304101 8.555273 8.274770 8.862241 39 H 8.648603 7.269343 6.960579 7.081612 7.203326 40 H 6.857404 5.126934 4.641892 4.613478 4.772133 41 H 3.893030 3.818179 2.738816 3.875531 3.820460 42 H 5.345605 6.097973 5.430693 6.173528 6.109565 43 H 4.877132 5.043947 4.688095 5.085036 5.399730 44 H 2.739811 1.091309 2.188556 2.812827 4.236298 45 H 3.312782 1.091497 2.178737 2.764244 4.187534 46 H 5.995621 4.196730 2.768770 2.164384 1.091919 47 H 6.786050 4.711301 3.502285 2.170087 1.092080 48 H 5.787709 4.240020 2.811281 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737537 6.609164 5.702665 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715907 3.024817 2.502026 3.721409 1.400894 22 C 5.973022 4.402656 3.774264 2.455102 2.421011 23 C 6.315638 5.195995 4.264347 1.438328 2.790114 24 C 5.539662 4.938894 3.764966 2.455422 2.420930 25 C 4.155422 3.758403 2.487088 3.722705 1.400266 26 C 3.861098 6.236585 5.760364 10.324587 6.780058 27 C 4.887742 7.254512 6.588929 10.604579 7.422734 28 C 6.137822 8.539378 7.938891 11.952576 8.804186 29 C 6.574854 8.973961 8.562235 12.974731 9.576886 30 C 5.853879 8.177504 7.947016 12.754518 9.093684 31 C 4.505686 6.812048 6.585291 11.493604 7.752665 32 H 6.794394 8.027924 7.129957 8.996396 7.234707 33 H 5.689546 7.596752 7.198251 11.304593 8.074371 34 H 2.498513 4.254645 3.238600 7.131607 3.837381 35 H 2.120639 4.258131 4.328280 9.804371 5.703437 36 H 3.489110 1.079825 2.209507 6.601058 2.936012 37 H 4.817915 2.735732 2.724553 4.588809 2.160536 38 H 6.862122 5.069347 4.649797 2.672808 3.405717 39 H 6.185191 5.879160 4.636420 2.673509 3.405666 40 H 3.775451 4.026354 2.685159 4.598348 2.150295 41 H 4.926457 7.183800 6.342028 9.873599 6.990624 42 H 7.640131 10.040748 9.640469 14.000260 10.650485 43 H 6.487055 8.716794 8.629859 13.627477 9.850508 44 H 3.345125 5.071566 4.942255 9.817341 6.063213 45 H 2.569443 3.921470 3.503309 8.052656 4.427172 46 H 2.756636 4.792191 4.175581 8.556148 5.070441 47 H 2.695590 4.495183 4.396658 9.427690 5.582079 48 H 3.437607 5.711946 5.399998 10.231253 6.522195 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791004 2.428474 1.398923 0.000000 25 C 2.416862 2.791649 2.407601 1.387000 0.000000 26 C 8.039703 9.088895 9.052712 7.960441 6.744954 27 C 8.742989 9.662102 9.429792 8.224139 7.130913 28 C 10.124851 11.048132 10.798521 9.574726 8.501730 29 C 10.856423 11.878744 11.758059 10.592747 9.439703 30 C 10.305048 11.424552 11.465021 10.395854 9.157458 31 C 8.941645 10.082130 10.177894 9.157426 7.889927 32 H 8.031683 8.485585 8.196344 7.411132 6.896038 33 H 9.086056 10.059228 10.122950 9.227789 8.162447 34 H 5.161044 6.046585 5.877832 4.761854 3.580757 35 H 6.797580 8.069325 8.395013 7.546212 6.170059 36 H 2.925181 4.245388 5.260726 5.278621 4.282394 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875633 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145665 1.083807 41 H 8.332256 9.136741 8.770688 7.509936 6.517895 42 H 11.935846 12.948639 12.801988 11.617391 10.484463 43 H 11.011483 12.183020 12.309360 11.289492 10.019131 44 H 7.008723 8.169523 8.490014 7.733565 6.498922 45 H 5.361582 6.453534 6.740577 6.028567 4.845789 46 H 6.427417 7.413048 7.282427 6.126849 4.895363 47 H 6.781935 7.935312 8.076677 7.110717 5.798496 48 H 7.826850 8.927771 8.917591 7.806790 6.524812 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540757 5.471664 6.257557 7.030348 7.084579 33 H 3.038490 3.522533 3.890544 3.874912 3.430509 34 H 3.200153 3.616441 5.002471 5.883955 5.639436 35 H 2.741852 4.021306 4.968895 5.020342 4.064573 36 H 7.287548 8.328408 9.606747 10.007808 9.164817 37 H 8.326340 9.168266 10.531926 11.147215 10.472168 38 H 10.062381 10.680534 12.066685 12.865782 12.364969 39 H 8.198376 8.280109 9.582929 10.695528 10.638755 40 H 5.936239 6.206514 7.557946 8.548030 8.358893 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166665 1.083613 44 H 2.743356 3.986073 4.912566 4.963867 4.030673 45 H 3.457080 4.471203 5.688123 6.112649 5.416165 46 H 3.348604 3.696527 4.803848 5.520239 5.293107 47 H 4.008413 4.732343 5.658972 5.992652 5.437890 48 H 2.668310 3.178557 3.940594 4.284060 3.914603 31 32 33 34 35 31 C 0.000000 32 H 6.387105 0.000000 33 H 2.975619 4.164453 0.000000 34 H 4.435080 4.943898 4.908538 0.000000 35 H 2.795156 7.125467 4.727481 3.521262 0.000000 36 H 7.803597 8.848427 8.522565 5.294948 5.201031 37 H 9.090486 8.495997 9.251895 5.689625 6.804107 38 H 11.009098 9.252768 10.899748 7.070269 8.938494 39 H 9.472657 7.447832 9.512703 5.041705 8.089525 40 H 7.147439 6.504762 7.574866 2.790651 5.628685 41 H 3.371744 5.127948 4.106749 3.184374 4.515699 42 H 3.388299 7.790162 4.636838 6.936790 6.027319 43 H 2.134360 7.878982 3.949434 6.557289 4.532512 44 H 2.796471 5.164342 2.700424 3.627723 2.583760 45 H 4.097984 4.600120 3.801251 2.521763 3.093850 46 H 4.290365 7.312736 6.170773 2.632705 3.062786 47 H 4.443581 8.541663 6.760774 3.904564 2.515624 48 H 3.114262 7.776407 5.645524 3.731959 2.484142 36 37 38 39 40 36 H 0.000000 37 H 2.306172 0.000000 38 H 4.709966 2.464868 0.000000 39 H 6.292953 4.959580 4.301173 0.000000 40 H 4.751903 4.297531 4.959421 2.479879 0.000000 41 H 8.260566 8.870305 10.178183 7.461130 5.545966 42 H 11.070020 12.230316 13.939957 11.681317 9.573512 43 H 9.652070 11.092733 13.090103 11.586777 9.265021 44 H 5.958065 7.007021 8.971810 8.262545 6.071536 45 H 4.827714 5.469959 7.274743 6.601200 4.537701 46 H 5.805230 6.863063 8.440585 6.354965 4.010075 47 H 5.388745 6.970700 8.869173 7.527311 5.132181 48 H 6.710778 8.106390 9.919717 8.072604 5.681679 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479967 5.961037 4.502695 0.000000 45 H 4.552120 7.167962 6.064812 1.778414 0.000000 46 H 3.525008 6.483674 6.129876 4.755637 4.375152 47 H 4.897459 6.913615 6.022616 4.918734 4.847412 48 H 3.518067 5.187037 4.626102 4.443804 4.750876 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361365 0.0722605 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9200065306 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000046 0.000008 -0.000003 Rot= 1.000000 -0.000000 -0.000001 0.000001 Ang= -0.00 deg. B after Tr= -0.000019 0.000018 -0.000018 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1267. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2365 53. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1267. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2397 2226. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000024 -0.000003522 -0.000001585 2 9 -0.000001025 -0.000001446 -0.000000300 3 9 0.000001290 0.000003442 0.000001176 4 8 0.000000563 0.000000979 0.000000276 5 7 -0.000002361 0.000000724 0.000001205 6 7 -0.000002220 0.000001508 0.000001530 7 7 -0.000003313 0.000002306 0.000002305 8 7 0.000000687 -0.000000878 -0.000000727 9 7 0.000001165 0.000001251 0.000000121 10 6 -0.000003065 0.000002739 0.000001851 11 6 -0.000002499 0.000001643 0.000001422 12 6 -0.000001596 -0.000000315 0.000000340 13 6 -0.000000106 -0.000000119 0.000000106 14 6 0.000000694 -0.000001184 -0.000000714 15 6 0.000002100 -0.000000911 -0.000001044 16 6 0.000000426 -0.000001828 -0.000000912 17 6 -0.000000000 -0.000003018 -0.000001354 18 6 0.000000436 -0.000001783 -0.000001066 19 6 0.000001182 0.000000665 0.000000065 20 6 0.000000610 -0.000001147 -0.000000628 21 6 0.000000008 -0.000001798 -0.000000783 22 6 0.000000260 -0.000001170 -0.000000611 23 6 0.000000895 0.000000086 -0.000000284 24 6 0.000001418 0.000000728 -0.000000107 25 6 0.000001351 0.000000123 -0.000000373 26 6 -0.000000046 0.000000565 0.000000287 27 6 0.000000842 0.000001705 0.000000484 28 6 0.000000792 0.000002273 0.000000606 29 6 0.000000218 0.000001495 0.000000651 30 6 -0.000000247 0.000000202 0.000000240 31 6 -0.000000553 -0.000000075 -0.000000125 32 1 -0.000003252 0.000003286 0.000002472 33 1 -0.000002918 0.000001006 0.000001295 34 1 0.000000580 0.000000645 0.000000137 35 1 0.000000237 -0.000001860 -0.000000917 36 1 -0.000000066 -0.000003859 -0.000001683 37 1 -0.000000515 -0.000002717 -0.000001086 38 1 -0.000000180 -0.000001661 -0.000000668 39 1 0.000001966 0.000001695 0.000000152 40 1 0.000001657 0.000000604 -0.000000274 41 1 0.000001110 0.000002351 0.000000780 42 1 0.000000361 0.000001871 0.000000774 43 1 -0.000000725 -0.000000399 0.000000091 44 1 -0.000002120 -0.000000959 0.000000185 45 1 -0.000001694 -0.000000700 0.000000278 46 1 0.000002646 -0.000000155 -0.000000934 47 1 0.000002680 -0.000001790 -0.000001611 48 1 0.000002303 -0.000000600 -0.000001046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003859 RMS 0.000001447 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 0.000000051 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= 4.23D-11 DEPred=-3.79D-11 R=-1.12D+00 Trust test=-1.12D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04585 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-4.88088885D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21330461D-03 Quartic linear search produced a step of -0.81179. 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 3.27811 0.00000 0.00000 -0.00000 0.00000 3.27812 R2 3.24509 -0.00000 -0.00000 0.00000 0.00000 3.24509 R3 2.55847 0.00000 0.00000 -0.00000 0.00000 2.55847 R4 2.53827 -0.00000 -0.00000 0.00000 -0.00000 2.53827 R5 2.65472 0.00000 -0.00000 0.00000 -0.00000 2.65472 R6 1.84069 0.00000 0.00000 0.00000 0.00000 1.84069 R7 2.54744 0.00000 -0.00000 0.00000 -0.00000 2.54744 R8 2.54279 0.00000 0.00000 -0.00000 0.00000 2.54279 R9 2.73856 0.00000 -0.00000 0.00000 -0.00000 2.73856 R10 2.49345 0.00000 0.00000 -0.00000 0.00000 2.49345 R11 2.56916 -0.00000 -0.00000 0.00000 -0.00000 2.56916 R12 2.49454 -0.00000 -0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 -0.00000 -0.00000 0.00000 -0.00000 2.45928 R14 2.61010 0.00000 0.00000 -0.00000 0.00000 2.61010 R15 2.18792 -0.00000 0.00000 -0.00000 -0.00000 2.18792 R16 2.04213 -0.00000 -0.00000 0.00000 -0.00000 2.04213 R17 2.04379 0.00000 0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 0.00000 0.00000 -0.00000 0.00000 2.92940 R19 2.06227 0.00000 -0.00000 0.00000 0.00000 2.06227 R20 2.06263 0.00000 -0.00000 0.00000 -0.00000 2.06263 R21 2.94808 -0.00000 -0.00000 0.00000 -0.00000 2.94808 R22 2.87996 0.00000 0.00000 0.00000 0.00000 2.87996 R23 2.89993 -0.00000 0.00000 0.00000 0.00000 2.89993 R24 2.84705 -0.00000 0.00000 0.00000 0.00000 2.84705 R25 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 R26 2.06343 -0.00000 0.00000 -0.00000 0.00000 2.06343 R27 2.06373 -0.00000 -0.00000 0.00000 -0.00000 2.06373 R28 2.06416 0.00000 -0.00000 0.00000 0.00000 2.06416 R29 2.58320 0.00000 -0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 0.00000 -0.00000 0.00000 0.00000 2.04057 R31 2.78605 0.00000 -0.00000 0.00000 -0.00000 2.78605 R32 2.71805 0.00000 -0.00000 0.00000 -0.00000 2.71805 R33 2.64731 0.00000 0.00000 -0.00000 0.00000 2.64731 R34 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R35 2.61895 0.00000 -0.00000 0.00000 -0.00000 2.61895 R36 2.04983 0.00000 -0.00000 0.00000 0.00000 2.04983 R37 2.64540 -0.00000 0.00000 -0.00000 -0.00000 2.64540 R38 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R39 2.64358 0.00000 -0.00000 0.00000 -0.00000 2.64358 R40 2.62105 0.00000 0.00000 -0.00000 -0.00000 2.62105 R41 2.04872 -0.00000 0.00000 -0.00000 0.00000 2.04872 R42 2.04810 0.00000 -0.00000 0.00000 0.00000 2.04810 R43 2.63477 0.00000 -0.00000 0.00000 0.00000 2.63477 R44 2.63587 0.00000 -0.00000 0.00000 0.00000 2.63587 R45 2.62003 0.00000 0.00000 -0.00000 0.00000 2.62003 R46 2.04525 0.00000 -0.00000 0.00000 0.00000 2.04525 R47 2.61831 -0.00000 -0.00000 0.00000 -0.00000 2.61831 R48 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61670 -0.00000 -0.00000 -0.00000 -0.00000 2.61669 R51 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 A1 1.56220 0.00000 0.00000 -0.00000 0.00000 1.56220 A2 1.87019 0.00000 -0.00000 0.00000 -0.00000 1.87019 A3 1.91396 -0.00000 -0.00000 0.00000 0.00000 1.91396 A4 2.11010 0.00000 0.00000 0.00000 0.00000 2.11010 A5 2.25696 0.00000 -0.00000 -0.00000 -0.00000 2.25695 A6 1.79034 -0.00000 0.00000 -0.00000 -0.00000 1.79034 A7 1.78701 0.00000 0.00000 0.00000 0.00000 1.78701 A8 1.95474 -0.00000 0.00000 -0.00000 0.00000 1.95474 A9 2.00678 0.00000 -0.00000 0.00000 0.00000 2.00678 A10 2.12408 -0.00000 -0.00000 0.00000 -0.00000 2.12408 A11 2.15231 -0.00000 0.00000 -0.00000 0.00000 2.15231 A12 1.92665 -0.00000 -0.00000 -0.00000 -0.00000 1.92665 A13 2.14307 -0.00000 -0.00000 -0.00000 -0.00000 2.14307 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94488 -0.00000 0.00000 0.00000 0.00000 1.94488 A16 1.90357 0.00000 0.00000 -0.00000 -0.00000 1.90357 A17 1.85871 0.00000 0.00000 0.00000 0.00000 1.85871 A18 1.93203 0.00000 0.00000 -0.00000 -0.00000 1.93203 A19 1.91832 0.00000 -0.00000 0.00000 0.00000 1.91832 A20 1.90455 -0.00000 0.00000 -0.00000 -0.00000 1.90455 A21 1.91323 -0.00000 0.00000 0.00000 0.00000 1.91323 A22 1.93146 -0.00000 0.00000 0.00000 0.00000 1.93146 A23 1.86668 0.00000 -0.00000 -0.00000 -0.00000 1.86668 A24 1.92012 0.00000 -0.00000 -0.00000 -0.00000 1.92012 A25 1.90626 -0.00000 -0.00000 -0.00000 -0.00000 1.90626 A26 1.92525 -0.00000 0.00000 -0.00000 -0.00000 1.92525 A27 1.93770 -0.00000 0.00000 0.00000 0.00000 1.93770 A28 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A29 1.88702 0.00000 -0.00000 -0.00000 -0.00000 1.88702 A30 1.91087 0.00000 -0.00000 0.00000 -0.00000 1.91087 A31 1.91011 0.00000 0.00000 -0.00000 -0.00000 1.91011 A32 1.88964 -0.00000 -0.00000 -0.00000 -0.00000 1.88964 A33 1.91705 0.00000 -0.00000 0.00000 -0.00000 1.91705 A34 1.92474 -0.00000 0.00000 0.00000 0.00000 1.92474 A35 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A36 1.90015 0.00000 0.00000 0.00000 0.00000 1.90015 A37 1.89871 -0.00000 0.00000 -0.00000 -0.00000 1.89871 A38 1.89408 0.00000 0.00000 -0.00000 -0.00000 1.89408 A39 1.98777 0.00000 -0.00000 0.00000 -0.00000 1.98777 A40 2.13580 0.00000 -0.00000 -0.00000 -0.00000 2.13580 A41 2.15943 -0.00000 0.00000 0.00000 0.00000 2.15944 A42 1.92602 -0.00000 0.00000 -0.00000 0.00000 1.92602 A43 2.11003 0.00000 -0.00000 0.00000 0.00000 2.11003 A44 2.24687 -0.00000 0.00000 -0.00000 -0.00000 2.24687 A45 1.99397 0.00000 -0.00000 0.00000 -0.00000 1.99397 A46 2.08477 0.00000 -0.00000 0.00000 0.00000 2.08477 A47 2.20435 -0.00000 0.00000 -0.00000 -0.00000 2.20435 A48 2.11087 -0.00000 -0.00000 -0.00000 -0.00000 2.11087 A49 2.09072 0.00000 0.00000 -0.00000 0.00000 2.09072 A50 2.08159 0.00000 -0.00000 0.00000 0.00000 2.08159 A51 2.10532 -0.00000 0.00000 -0.00000 -0.00000 2.10532 A52 2.09789 -0.00000 0.00000 -0.00000 -0.00000 2.09789 A53 2.07982 0.00000 -0.00000 0.00000 0.00000 2.07982 A54 2.08665 0.00000 0.00000 -0.00000 0.00000 2.08665 A55 2.10323 0.00000 0.00000 0.00000 0.00000 2.10323 A56 2.09327 -0.00000 -0.00000 -0.00000 -0.00000 2.09327 A57 2.09026 -0.00000 -0.00000 -0.00000 -0.00000 2.09026 A58 2.09188 0.00000 0.00000 -0.00000 0.00000 2.09188 A59 2.10104 0.00000 -0.00000 0.00000 -0.00000 2.10104 A60 2.08712 0.00000 0.00000 -0.00000 0.00000 2.08712 A61 2.09303 -0.00000 -0.00000 -0.00000 -0.00000 2.09303 A62 2.10304 -0.00000 -0.00000 0.00000 0.00000 2.10304 A63 2.10460 -0.00000 0.00000 -0.00000 -0.00000 2.10460 A64 2.08331 -0.00000 0.00000 -0.00000 0.00000 2.08331 A65 2.09525 0.00000 -0.00000 0.00000 -0.00000 2.09525 A66 2.10619 -0.00000 -0.00000 -0.00000 -0.00000 2.10619 A67 2.12969 0.00000 0.00000 0.00000 0.00000 2.12969 A68 2.04686 -0.00000 -0.00000 -0.00000 -0.00000 2.04686 A69 2.08798 -0.00000 0.00000 -0.00000 0.00000 2.08798 A70 2.09456 -0.00000 -0.00000 0.00000 -0.00000 2.09456 A71 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A72 2.06855 -0.00000 0.00000 -0.00000 0.00000 2.06855 A73 2.07361 0.00000 0.00000 -0.00000 0.00000 2.07361 A74 2.14102 -0.00000 -0.00000 0.00000 -0.00000 2.14102 A75 2.06273 0.00000 0.00000 -0.00000 0.00000 2.06273 A76 2.09680 -0.00000 -0.00000 -0.00000 -0.00000 2.09680 A77 2.12366 -0.00000 0.00000 0.00000 0.00000 2.12366 A78 2.07872 0.00000 -0.00000 0.00000 0.00000 2.07872 A79 2.12408 -0.00000 0.00000 0.00000 0.00000 2.12408 A80 2.08038 -0.00000 -0.00000 -0.00000 -0.00000 2.08038 A81 2.07886 -0.00000 -0.00000 -0.00000 -0.00000 2.07886 A82 2.05521 0.00000 0.00000 0.00000 0.00000 2.05521 A83 2.14905 -0.00000 0.00000 -0.00000 -0.00000 2.14905 A84 3.14111 -0.00000 -0.00000 0.00000 -0.00000 3.14111 A85 3.14239 -0.00000 0.00000 0.00000 0.00000 3.14239 D1 -0.00043 -0.00000 0.00000 -0.00000 0.00000 -0.00043 D2 3.12117 -0.00000 -0.00000 -0.00000 -0.00001 3.12117 D3 0.00725 0.00000 -0.00000 0.00000 -0.00000 0.00725 D4 -3.11190 -0.00000 -0.00000 0.00000 0.00000 -3.11190 D5 1.22209 0.00000 -0.00001 -0.00001 -0.00002 1.22207 D6 -0.89883 -0.00000 -0.00001 -0.00001 -0.00002 -0.89885 D7 -2.99642 -0.00000 -0.00001 -0.00001 -0.00002 -2.99644 D8 0.00661 0.00000 -0.00000 0.00000 0.00000 0.00661 D9 3.08372 -0.00000 0.00000 0.00000 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0.00006 D118 3.14050 -0.00000 -0.00000 0.00000 0.00000 3.14050 D119 -3.14066 -0.00000 0.00000 -0.00000 0.00000 -3.14066 D120 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 D121 3.13044 0.00000 -0.00000 0.00000 0.00000 3.13044 D122 0.00140 0.00000 0.00000 -0.00000 -0.00000 0.00140 D123 -0.01003 0.00000 -0.00000 0.00000 0.00000 -0.01003 D124 -3.13907 0.00000 0.00000 -0.00000 -0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.637283D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963085 7.943571 6.660917 2 9 0 -2.017614 10.800403 2.891146 3 9 0 2.343910 9.541003 -0.062683 4 8 0 1.107454 8.410647 4.434436 5 7 0 1.136179 11.165353 5.059631 6 7 0 2.178883 10.894549 5.869978 7 7 0 2.712453 12.542347 4.419271 8 7 0 -0.481847 7.355716 6.489850 9 7 0 3.710824 4.230106 12.044764 10 6 0 3.096967 11.744473 5.450723 11 6 0 1.473377 12.143668 4.199513 12 6 0 -0.086376 10.390969 5.135933 13 6 0 -0.045359 9.171863 4.179311 14 6 0 -1.329341 8.305132 4.363570 15 6 0 -1.300590 7.076348 3.444771 16 6 0 -1.461631 7.858339 5.796296 17 6 0 -2.194870 7.254194 8.033314 18 6 0 -0.875572 7.013285 7.768696 19 6 0 2.937383 4.703046 11.324614 20 6 0 0.107867 6.426486 8.697198 21 6 0 -0.142427 6.376739 10.074653 22 6 0 0.779863 5.809636 10.939789 23 6 0 1.975716 5.289886 10.430408 24 6 0 2.242117 5.342216 9.058082 25 6 0 1.310322 5.908396 8.200781 26 6 0 0.057525 9.665799 2.741243 27 6 0 1.171722 9.358313 1.961513 28 6 0 1.260260 9.850187 0.668262 29 6 0 0.278756 10.647978 0.102641 30 6 0 -0.837659 10.960991 0.871648 31 6 0 -0.925912 10.468066 2.162623 32 1 0 4.074920 11.795110 5.907718 33 1 0 0.791984 12.527161 3.452295 34 1 0 0.984162 7.984352 5.301528 35 1 0 -2.195676 8.924114 4.116293 36 1 0 -2.751530 7.048757 8.935504 37 1 0 -1.056144 6.799118 10.478809 38 1 0 0.585195 5.774195 12.005608 39 1 0 3.171211 4.938589 8.671787 40 1 0 1.505922 5.946711 7.135459 41 1 0 1.964073 8.743439 2.368304 42 1 0 0.391094 11.011750 -0.911539 43 1 0 -1.638630 11.581032 0.486666 44 1 0 -0.933289 11.037688 4.900457 45 1 0 -0.173288 10.049974 6.169148 46 1 0 -0.411264 6.478208 3.653612 47 1 0 -2.187201 6.460202 3.608857 48 1 0 -1.280195 7.382902 2.396564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823545 0.000000 3 F 8.713368 5.416095 0.000000 4 O 4.663117 4.225959 4.799021 0.000000 5 N 5.454169 3.844727 5.507742 2.824907 0.000000 6 N 5.981110 5.147124 6.087346 3.062435 1.348047 7 N 7.641037 5.267168 5.406644 4.432515 2.188793 8 N 2.555656 5.212976 7.462979 2.804190 4.379139 9 N 9.344340 12.640117 13.291514 9.064853 10.174406 10 C 7.255043 5.796692 5.984982 4.013153 2.081591 11 C 6.586464 3.962726 5.069320 3.758262 1.345587 12 C 4.073179 2.989378 5.801236 2.416403 1.449184 13 C 4.022461 2.863792 4.882559 1.404818 2.478910 14 C 2.842120 2.977941 5.883185 2.440108 3.839812 15 C 3.722843 3.832651 5.626645 2.925486 5.026487 16 C 1.734704 4.171901 7.186176 2.959713 4.269383 17 C 1.717227 6.248914 9.559037 5.019427 5.935979 18 C 2.539747 6.279890 8.836566 4.123384 5.350312 19 C 8.189419 11.526194 12.386628 8.035515 9.179094 20 C 3.984813 7.573577 9.562197 4.806996 6.061862 21 C 4.697304 8.642217 10.906879 6.124625 7.050965 22 C 6.072238 9.874933 11.722786 7.013714 7.961591 23 C 6.755950 10.156425 11.327511 6.815036 8.004448 24 C 6.293455 9.271905 10.041341 5.663995 7.149800 25 C 4.977462 7.949787 9.085646 4.526342 6.126398 26 C 5.239656 2.369810 3.620100 2.354710 2.964301 27 C 6.417361 3.621561 2.346225 2.649066 3.586780 28 C 7.575205 4.072908 1.343195 4.034810 4.585758 29 C 7.799637 3.615565 2.348954 4.945385 5.057134 30 C 6.865704 2.344451 3.607177 4.793868 4.634328 31 C 5.545971 1.353885 4.062410 3.678136 3.623683 32 H 8.058236 6.870816 6.612342 4.736138 3.122826 33 H 6.738331 3.345209 4.866280 4.243797 2.134601 34 H 4.174968 4.769774 5.748637 0.974052 3.193805 35 H 2.832930 2.247922 6.200987 3.357905 4.124839 36 H 2.453405 7.151766 10.636831 6.083265 6.861708 37 H 4.418426 8.631763 11.410580 6.619110 7.296422 38 H 6.772164 10.728971 12.764230 8.034070 8.809925 39 H 7.120611 9.731423 9.907452 5.854010 7.480750 40 H 4.917790 7.347641 8.089153 3.677673 5.628499 41 H 6.583555 4.512016 2.586519 2.261293 3.714070 42 H 8.832119 4.506323 2.587884 5.988184 6.019436 43 H 7.287433 2.556273 4.508229 5.759965 5.365105 44 H 4.097908 2.295517 6.132932 3.359040 2.079502 45 H 3.530118 3.835360 6.740256 2.708674 2.046901 46 H 4.207489 4.673659 5.548202 2.578858 5.132328 47 H 3.481013 4.402410 6.595643 3.916703 5.940374 48 H 4.618569 3.530965 4.882564 3.303036 5.218977 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470688 6.433660 0.000000 9 N 9.213557 11.324233 7.629221 0.000000 10 C 1.319479 1.359539 5.757506 10.016182 0.000000 11 C 2.201929 1.320056 5.656237 11.365677 2.088284 12 C 2.433889 3.602149 3.346976 10.005345 3.473433 13 C 3.282263 4.361567 2.971110 10.019741 4.255469 14 C 4.613240 5.856039 2.478044 10.050366 5.709918 15 C 5.706752 6.850643 3.165579 10.352549 6.719653 16 C 4.741027 6.423324 1.301393 8.886041 6.000189 17 C 6.087850 8.068934 2.308038 7.753326 7.405128 18 C 5.291411 7.393449 1.381205 6.860457 6.598348 19 C 8.286319 10.449354 6.488662 1.157800 9.171137 20 C 5.678544 7.904952 2.466499 5.386240 6.910520 21 C 6.593813 8.840158 3.731544 4.830830 7.790184 22 C 7.315502 9.569820 4.876908 3.508051 8.409584 23 C 7.228488 9.448531 5.082841 2.596128 8.228983 24 C 6.402843 8.577976 4.250880 3.509153 7.398155 25 C 5.572141 7.763703 2.869476 4.832730 6.694379 26 C 3.974791 4.258984 4.436153 11.377560 4.571692 27 C 4.318621 4.307261 5.220202 11.593856 4.644880 28 C 5.384460 4.840109 6.568729 12.923443 5.462027 29 C 6.077291 5.305168 7.225921 13.985081 6.143826 30 C 5.838428 5.262092 6.684968 13.814197 6.087943 31 C 4.854495 4.757394 5.348720 12.572517 5.350175 32 H 2.099379 2.151779 6.388365 9.748086 1.080648 33 H 3.230186 2.150226 6.131332 12.295987 3.149486 34 H 3.196832 4.953855 1.989088 8.185371 4.315635 35 H 5.108306 6.105173 3.321273 10.944456 6.143874 36 H 6.963945 8.968333 3.350659 7.705472 8.270330 37 H 6.962705 9.159967 4.068343 5.637023 8.184528 38 H 8.148854 10.386800 5.836384 3.486446 9.215191 39 H 6.656449 8.724190 4.893688 3.488568 7.529995 40 H 5.151254 7.234349 2.520582 5.648859 6.243701 41 H 4.115232 4.381579 4.989532 10.819205 4.448702 42 H 7.014193 6.012401 8.301154 14.995903 6.952482 43 H 6.635112 5.943183 7.431665 14.705183 6.862539 44 H 3.262832 3.973282 4.035701 10.906516 4.128595 45 H 2.517045 4.195413 2.730766 9.136742 3.752603 46 H 5.578996 6.864227 2.969721 9.615457 6.578056 47 H 6.621086 7.852124 3.465588 10.532073 7.696649 48 H 6.030049 6.830260 4.170502 11.310976 6.892803 11 12 13 14 15 11 C 0.000000 12 C 2.526196 0.000000 13 C 3.337453 1.550170 0.000000 14 C 4.755681 2.547984 1.560059 0.000000 15 C 5.825999 3.914212 2.550752 1.534577 0.000000 16 C 5.433970 2.956623 2.519089 1.506595 2.483368 17 C 7.215333 4.762344 4.811568 3.914158 4.678258 18 C 6.676635 4.354655 4.269940 3.670103 4.345221 19 C 10.405443 8.932825 8.939934 8.923906 9.256615 20 C 7.401348 5.332679 5.288844 4.937126 5.476684 21 C 8.389610 6.364601 6.525120 6.143609 6.766545 22 C 9.275357 7.444712 7.595368 7.343221 7.880872 23 C 9.276353 7.635754 7.630904 7.538013 7.919897 24 C 8.393831 6.804046 6.610684 6.600957 6.860558 25 C 7.410489 5.606917 5.353532 5.237972 5.549829 26 C 3.204844 2.506216 1.524008 2.531158 3.007439 27 C 3.585783 3.567370 2.536667 3.624139 3.676921 28 C 4.216066 4.697441 3.806866 4.769542 4.686271 29 C 4.522010 5.053059 4.347782 5.121564 5.140107 30 C 4.220699 4.367319 3.843092 4.414618 4.682490 31 C 3.565550 3.090523 2.553928 3.112106 3.645276 32 H 3.131690 4.459109 5.181265 6.615918 7.564980 33 H 1.081526 2.858229 3.533798 4.812066 5.838689 34 H 4.330552 2.639182 1.931182 2.516935 3.080927 35 H 4.882049 2.764141 2.165460 1.093078 2.160176 36 H 8.138647 5.719281 5.869609 4.950120 5.679273 37 H 8.625094 6.510619 6.807001 6.303876 7.043742 38 H 10.114058 8.304099 8.555271 8.274771 8.862264 39 H 8.648528 7.269291 6.960551 7.081618 7.203383 40 H 6.857340 5.126885 4.641862 4.613484 4.772187 41 H 3.893028 3.818175 2.738815 3.875535 3.820471 42 H 5.345599 6.097972 5.430694 6.173528 6.109551 43 H 4.877128 5.043949 4.688095 5.085033 5.399706 44 H 2.739809 1.091309 2.188556 2.812822 4.236289 45 H 3.312782 1.091497 2.178737 2.764244 4.187540 46 H 5.995608 4.196727 2.768758 2.164383 1.091919 47 H 6.786051 4.711300 3.502286 2.170088 1.092080 48 H 5.787718 4.240025 2.811297 2.173025 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430408 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737538 6.609163 5.702665 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715907 3.024816 2.502025 3.721408 1.400894 22 C 5.973022 4.402656 3.774263 2.455102 2.421011 23 C 6.315639 5.195994 4.264347 1.438328 2.790114 24 C 5.539664 4.938893 3.764966 2.455422 2.420930 25 C 4.155424 3.758403 2.487088 3.722705 1.400266 26 C 3.861101 6.236597 5.760363 10.324571 6.780050 27 C 4.887742 7.254518 6.588925 10.604562 7.422725 28 C 6.137823 8.539385 7.938888 11.952558 8.804178 29 C 6.574857 8.973972 8.562235 12.974714 9.576879 30 C 5.853883 8.177520 7.947017 12.754502 9.093678 31 C 4.505690 6.812066 6.585294 11.493589 7.752660 32 H 6.794407 8.027973 7.129969 8.996339 7.234696 33 H 5.689554 7.596791 7.198256 11.304553 8.074358 34 H 2.498515 4.254648 3.238595 7.131592 3.837371 35 H 2.120638 4.258132 4.328277 9.804366 5.703432 36 H 3.489111 1.079825 2.209507 6.601055 2.936011 37 H 4.817914 2.735733 2.724552 4.588809 2.160536 38 H 6.862121 5.069347 4.649797 2.672808 3.405717 39 H 6.185193 5.879158 4.636420 2.673509 3.405666 40 H 3.775453 4.026353 2.685160 4.598348 2.150296 41 H 4.926456 7.183801 6.342022 9.873581 6.990612 42 H 7.640133 10.040759 9.640469 14.000242 10.650478 43 H 6.487059 8.716813 8.629862 13.627461 9.850504 44 H 3.345136 5.071608 4.942261 9.817310 6.063203 45 H 2.569457 3.921517 3.503318 8.052623 4.427160 46 H 2.756651 4.792201 4.175620 8.556220 5.070496 47 H 2.695576 4.495142 4.396650 9.427718 5.582087 48 H 3.437607 5.711931 5.400013 10.231309 6.522227 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791004 2.428474 1.398923 0.000000 25 C 2.416862 2.791649 2.407601 1.387000 0.000000 26 C 8.039702 9.088890 9.052698 7.960419 6.744934 27 C 8.742986 9.662096 9.429777 8.224116 7.130890 28 C 10.124849 11.048126 10.798505 9.574703 8.501709 29 C 10.856422 11.878739 11.758044 10.592725 9.439684 30 C 10.305048 11.424548 11.465008 10.395834 9.157441 31 C 8.941645 10.082126 10.177881 9.157407 7.889910 32 H 8.031693 8.485578 8.196299 7.411059 6.895980 33 H 9.086058 10.059218 10.122917 9.227740 8.162405 34 H 5.161041 6.046579 5.877818 4.761831 3.580732 35 H 6.797573 8.069318 8.395009 7.546210 6.170058 36 H 2.925181 4.245387 5.260724 5.278619 4.282392 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408798 3.875633 39 H 3.875114 3.408974 2.155311 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145665 1.083807 41 H 8.332252 9.136733 8.770672 7.509911 6.517871 42 H 11.935844 12.948633 12.801973 11.617368 10.484444 43 H 11.011484 12.183016 12.309347 11.289473 10.019116 44 H 7.008724 8.169513 8.489988 7.733528 6.498889 45 H 5.361583 6.453524 6.740548 6.028524 4.845750 46 H 6.427467 7.413106 7.282496 6.126925 4.895435 47 H 6.781931 7.935318 8.076700 7.110753 5.798528 48 H 7.826873 8.927805 8.917642 7.806851 6.524867 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540757 5.471660 6.257550 7.030341 7.084574 33 H 3.038489 3.522532 3.890542 3.874909 3.430505 34 H 3.200153 3.616441 5.002471 5.883955 5.639437 35 H 2.741857 4.021315 4.968906 5.020351 4.064579 36 H 7.287563 8.328416 9.606756 10.007822 9.164838 37 H 8.326346 9.168271 10.531931 11.147221 10.472175 38 H 10.062380 10.680532 12.066683 12.865780 12.364968 39 H 8.198348 8.280078 9.582898 10.695498 10.638728 40 H 5.936211 6.206483 7.557917 8.548004 8.358869 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874755 3.381178 2.166665 1.083613 44 H 2.743355 3.986071 4.912564 4.963866 4.030674 45 H 3.457080 4.471201 5.688121 6.112648 5.416166 46 H 3.348569 3.696491 4.803805 5.520190 5.293059 47 H 4.008416 4.732351 5.658982 5.992659 5.437892 48 H 2.668317 3.178586 3.940613 4.284055 3.914578 31 32 33 34 35 31 C 0.000000 32 H 6.387104 0.000000 33 H 2.975617 4.164453 0.000000 34 H 4.435081 4.943898 4.908535 0.000000 35 H 2.795159 7.125461 4.727469 3.521264 0.000000 36 H 7.803619 8.848490 8.522617 5.294952 5.201032 37 H 9.090494 8.496035 9.251916 5.689628 6.804097 38 H 11.009097 9.252776 10.899747 7.070266 8.938486 39 H 9.472632 7.447728 9.512637 5.041677 8.089525 40 H 7.147416 6.504680 7.574809 2.790612 5.628687 41 H 3.371744 5.127945 4.106748 3.184374 4.515708 42 H 3.388299 7.790153 4.636834 6.936791 6.027329 43 H 2.134360 7.878977 3.949430 6.557289 4.532517 44 H 2.796472 5.164340 2.700421 3.627718 2.583744 45 H 4.097986 4.600121 3.801250 2.521755 3.093837 46 H 4.290323 7.312747 6.170751 2.632738 3.062785 47 H 4.443581 8.541672 6.760773 3.904576 2.515636 48 H 3.114238 7.776441 5.645520 3.732006 2.484131 36 37 38 39 40 36 H 0.000000 37 H 2.306174 0.000000 38 H 4.709965 2.464869 0.000000 39 H 6.292949 4.959580 4.301173 0.000000 40 H 4.751901 4.297531 4.959421 2.479879 0.000000 41 H 8.260567 8.870308 10.178180 7.461096 5.545931 42 H 11.070034 12.230322 13.939955 11.681287 9.573486 43 H 9.652095 11.092741 13.090102 11.586752 9.265000 44 H 5.958119 7.007037 8.971807 8.262497 6.071493 45 H 4.827770 5.469979 7.274740 6.601146 4.537650 46 H 5.805235 6.863101 8.440640 6.355048 4.010155 47 H 5.388696 6.970681 8.869173 7.527360 5.132227 48 H 6.710755 8.106398 9.919746 8.072677 5.681744 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529593 0.000000 44 H 4.479964 5.961037 4.502697 0.000000 45 H 4.552116 7.167961 6.064814 1.778414 0.000000 46 H 3.524984 6.483624 6.129827 4.755627 4.375164 47 H 4.897470 6.913622 6.022616 4.918730 4.847412 48 H 3.518115 5.187030 4.626065 4.443792 4.750885 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775862 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361355 0.0722609 0.0650451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9198462067 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000005 -0.000011 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000051 -0.000019 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2905. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1358 255. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1478. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1106 588. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000282 -0.000003378 -0.000001562 2 9 -0.000000916 -0.000001396 -0.000000366 3 9 0.000001463 0.000003423 0.000001056 4 8 0.000000649 0.000001052 0.000000281 5 7 -0.000002382 0.000000873 0.000000863 6 7 -0.000002056 0.000001525 0.000001606 7 7 -0.000003146 0.000002182 0.000001979 8 7 0.000000691 -0.000001184 -0.000000902 9 7 0.000001242 0.000001234 0.000000186 10 6 -0.000003054 0.000002769 0.000002167 11 6 -0.000002739 0.000001766 0.000001707 12 6 -0.000001817 -0.000000673 0.000000252 13 6 -0.000000281 0.000000158 -0.000000024 14 6 0.000000564 -0.000001303 -0.000000582 15 6 0.000002265 -0.000000825 -0.000001056 16 6 0.000000433 -0.000001438 -0.000001095 17 6 0.000000034 -0.000002913 -0.000001441 18 6 0.000000349 -0.000001943 -0.000000582 19 6 0.000001132 0.000000609 0.000000026 20 6 0.000000603 -0.000001167 -0.000000701 21 6 0.000000066 -0.000001657 -0.000000850 22 6 0.000000221 -0.000001119 -0.000000546 23 6 0.000000846 0.000000144 -0.000000329 24 6 0.000001488 0.000000641 -0.000000154 25 6 0.000001224 0.000000042 -0.000000332 26 6 0.000000053 0.000000512 0.000000181 27 6 0.000000703 0.000001791 0.000000574 28 6 0.000000637 0.000002224 0.000000929 29 6 0.000000293 0.000001508 0.000000547 30 6 -0.000000357 0.000000236 0.000000215 31 6 -0.000000524 -0.000000240 0.000000140 32 1 -0.000003222 0.000003293 0.000002459 33 1 -0.000002866 0.000000985 0.000001367 34 1 0.000000470 0.000000608 0.000000123 35 1 0.000000180 -0.000002089 -0.000000960 36 1 -0.000000069 -0.000003797 -0.000001688 37 1 -0.000000444 -0.000002694 -0.000001062 38 1 -0.000000168 -0.000001608 -0.000000672 39 1 0.000001945 0.000001645 0.000000137 40 1 0.000001672 0.000000562 -0.000000288 41 1 0.000001071 0.000002391 0.000000714 42 1 0.000000338 0.000001894 0.000000725 43 1 -0.000000750 -0.000000383 0.000000041 44 1 -0.000002087 -0.000000972 0.000000173 45 1 -0.000001661 -0.000000684 0.000000251 46 1 0.000002618 -0.000000232 -0.000000836 47 1 0.000002651 -0.000001767 -0.000001709 48 1 0.000002356 -0.000000605 -0.000000959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003797 RMS 0.000001443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000506 RMS 0.000000110 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= -6.82D-11 DEPred=-1.64D-11 R= 4.17D+00 Trust test= 4.17D+00 RLast= 1.73D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04585 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-2.60004699D-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: 0.35009 0.64991 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002469 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27812 -0.00000 -0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 -0.00000 -0.00000 0.00000 -0.00000 3.24509 R3 2.55847 -0.00000 -0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 0.00000 0.00000 0.00000 0.00000 2.65472 R6 1.84069 0.00000 -0.00000 0.00000 -0.00000 1.84069 R7 2.54744 0.00000 0.00000 0.00000 0.00000 2.54744 R8 2.54279 0.00000 -0.00000 0.00000 0.00000 2.54279 R9 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 -0.00000 -0.00000 0.00000 -0.00000 2.49345 R11 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 -0.00000 0.00000 -0.00000 0.00000 2.49454 R13 2.45928 0.00000 0.00000 0.00000 0.00000 2.45928 R14 2.61010 0.00000 -0.00000 0.00000 0.00000 2.61010 R15 2.18792 0.00000 0.00000 -0.00000 -0.00000 2.18792 R16 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 R17 2.04379 -0.00000 0.00000 0.00000 0.00000 2.04379 R18 2.92940 -0.00000 -0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 0.00000 -0.00000 0.00000 0.00000 2.06227 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.94808 -0.00000 0.00000 -0.00000 0.00000 2.94808 R22 2.87996 -0.00000 -0.00000 0.00000 -0.00000 2.87996 R23 2.89993 -0.00000 -0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 -0.00000 -0.00000 -0.00000 -0.00000 2.84705 R25 2.06562 -0.00000 -0.00000 -0.00000 -0.00000 2.06562 R26 2.06343 0.00000 -0.00000 0.00000 -0.00000 2.06343 R27 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R28 2.06416 -0.00000 -0.00000 0.00000 0.00000 2.06416 R29 2.58320 0.00000 0.00000 0.00000 0.00000 2.58320 R30 2.04057 -0.00000 -0.00000 0.00000 -0.00000 2.04057 R31 2.78605 0.00000 0.00000 0.00000 0.00000 2.78605 R32 2.71805 0.00000 0.00000 0.00000 0.00000 2.71805 R33 2.64731 -0.00000 -0.00000 -0.00000 -0.00000 2.64731 R34 2.64612 0.00000 -0.00000 0.00000 0.00000 2.64612 R35 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04983 -0.00000 -0.00000 0.00000 -0.00000 2.04983 R37 2.64540 0.00000 0.00000 -0.00000 0.00000 2.64540 R38 2.04852 0.00000 -0.00000 0.00000 0.00000 2.04852 R39 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R40 2.62105 0.00000 0.00000 0.00000 0.00000 2.62105 R41 2.04872 0.00000 -0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 -0.00000 0.00000 0.00000 2.04810 R43 2.63477 -0.00000 -0.00000 0.00000 0.00000 2.63477 R44 2.63587 -0.00000 -0.00000 0.00000 0.00000 2.63587 R45 2.62003 -0.00000 -0.00000 -0.00000 -0.00000 2.62003 R46 2.04525 -0.00000 -0.00000 0.00000 0.00000 2.04525 R47 2.61831 0.00000 0.00000 -0.00000 -0.00000 2.61831 R48 2.62919 0.00000 0.00000 -0.00000 -0.00000 2.62919 R49 2.04712 0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61669 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Maximum Force 0.000001 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=-6.339081D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963069 7.943610 6.660925 2 9 0 -2.017619 10.800395 2.891144 3 9 0 2.343912 9.541019 -0.062684 4 8 0 1.107461 8.410657 4.434436 5 7 0 1.136165 11.165361 5.059631 6 7 0 2.178872 10.894561 5.869977 7 7 0 2.712433 12.542363 4.419272 8 7 0 -0.481844 7.355705 6.489845 9 7 0 3.710810 4.230074 12.044761 10 6 0 3.096951 11.744490 5.450723 11 6 0 1.473358 12.143680 4.199515 12 6 0 -0.086385 10.390969 5.135931 13 6 0 -0.045357 9.171863 4.179309 14 6 0 -1.329332 8.305121 4.363565 15 6 0 -1.300560 7.076330 3.444777 16 6 0 -1.461623 7.858340 5.796294 17 6 0 -2.194858 7.254232 8.033324 18 6 0 -0.875567 7.013294 7.768698 19 6 0 2.937372 4.703019 11.324611 20 6 0 0.107868 6.426485 8.697199 21 6 0 -0.142414 6.376763 10.074657 22 6 0 0.779872 5.809651 10.939791 23 6 0 1.975708 5.289867 10.430406 24 6 0 2.242097 5.342172 9.058077 25 6 0 1.310306 5.908360 8.200776 26 6 0 0.057525 9.665801 2.741241 27 6 0 1.171724 9.358321 1.961511 28 6 0 1.260260 9.850197 0.668261 29 6 0 0.278752 10.647983 0.102639 30 6 0 -0.837665 10.960990 0.871647 31 6 0 -0.925916 10.468063 2.162621 32 1 0 4.074904 11.795130 5.907717 33 1 0 0.791964 12.527171 3.452298 34 1 0 0.984169 7.984354 5.301524 35 1 0 -2.195672 8.924090 4.116277 36 1 0 -2.751515 7.048815 8.935520 37 1 0 -1.056118 6.799169 10.478816 38 1 0 0.585214 5.774230 12.005614 39 1 0 3.171178 4.938518 8.671778 40 1 0 1.505896 5.946656 7.135452 41 1 0 1.964078 8.743451 2.368302 42 1 0 0.391089 11.011757 -0.911540 43 1 0 -1.638638 11.581028 0.486665 44 1 0 -0.933301 11.037682 4.900455 45 1 0 -0.173294 10.049972 6.169146 46 1 0 -0.411239 6.478190 3.653645 47 1 0 -2.187175 6.460186 3.608846 48 1 0 -1.280138 7.382876 2.396568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823520 0.000000 3 F 8.713363 5.416095 0.000000 4 O 4.663111 4.225958 4.799022 0.000000 5 N 5.454131 3.844723 5.507745 2.824905 0.000000 6 N 5.981075 5.147121 6.087346 3.062430 1.348047 7 N 7.640999 5.267164 5.406644 4.432512 2.188793 8 N 2.555656 5.212979 7.462985 2.804198 4.379149 9 N 9.344340 12.640123 13.291530 9.064863 10.174431 10 C 7.255007 5.796688 5.984981 4.013147 2.081592 11 C 6.586426 3.962723 5.069324 3.758261 1.345588 12 C 4.073142 2.989375 5.801237 2.416402 1.449184 13 C 4.022446 2.863792 4.882559 1.404818 2.478910 14 C 2.842121 2.977945 5.883184 2.440107 3.839812 15 C 3.722865 3.832668 5.626647 2.925477 5.026486 16 C 1.734704 4.171896 7.186177 2.959714 4.269376 17 C 1.717227 6.248896 9.559036 5.019425 5.935950 18 C 2.539747 6.279885 8.836571 4.123388 5.350306 19 C 8.189420 11.526200 12.386643 8.035525 9.179116 20 C 3.984813 7.573576 9.562205 4.807003 6.061868 21 C 4.697305 8.642209 10.906879 6.124623 7.050952 22 C 6.072239 9.874928 11.722790 7.013715 7.961587 23 C 6.755950 10.156429 11.327524 6.815045 8.004466 24 C 6.293455 9.271917 10.041363 5.664014 7.149838 25 C 4.977461 7.949798 9.085666 4.526363 6.126433 26 C 5.239643 2.369810 3.620101 2.354711 2.964301 27 C 6.417353 3.621561 2.346225 2.649066 3.586782 28 C 7.575197 4.072908 1.343195 4.034811 4.585760 29 C 7.799625 3.615565 2.348954 4.945386 5.057134 30 C 6.865688 2.344451 3.607177 4.793869 4.634327 31 C 5.545953 1.353885 4.062410 3.678136 3.623682 32 H 8.058201 6.870812 6.612340 4.736131 3.122827 33 H 6.738293 3.345206 4.866286 4.243798 2.134601 34 H 4.174963 4.769774 5.748637 0.974052 3.193810 35 H 2.832927 2.247926 6.200979 3.357905 4.124846 36 H 2.453405 7.151744 10.636830 6.083262 6.861671 37 H 4.418427 8.631747 11.410572 6.619101 7.296390 38 H 6.772165 10.728962 12.764228 8.034067 8.809910 39 H 7.120610 9.731441 9.907482 5.854036 7.480805 40 H 4.917789 7.347659 8.089183 3.677708 5.628553 41 H 6.583550 4.512016 2.586519 2.261294 3.714074 42 H 8.832108 4.506323 2.587884 5.988185 6.019436 43 H 7.287414 2.556273 4.508229 5.759966 5.365103 44 H 4.097865 2.295513 6.132934 3.359039 2.079502 45 H 3.530078 3.835358 6.740257 2.708673 2.046900 46 H 4.207497 4.673684 5.548232 2.578859 5.132332 47 H 3.481055 4.402415 6.595636 3.916703 5.940373 48 H 4.618595 3.530994 4.882545 3.303009 5.218968 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470699 6.433670 0.000000 9 N 9.213586 11.324265 7.629220 0.000000 10 C 1.319479 1.359539 5.757516 10.016217 0.000000 11 C 2.201929 1.320056 5.656247 11.365704 2.088283 12 C 2.433889 3.602149 3.346984 10.005361 3.473434 13 C 3.282261 4.361566 2.971116 10.019751 4.255467 14 C 4.613238 5.856039 2.478042 10.050363 5.709917 15 C 5.706744 6.850640 3.165563 10.352522 6.719646 16 C 4.741020 6.423318 1.301393 8.886040 6.000182 17 C 6.087822 8.068904 2.308038 7.753327 7.405099 18 C 5.291405 7.393443 1.381205 6.860457 6.598342 19 C 8.286346 10.449384 6.488662 1.157800 9.171169 20 C 5.678551 7.904959 2.466499 5.386240 6.910528 21 C 6.593800 8.840145 3.731543 4.830830 7.790170 22 C 7.315499 9.569816 4.876908 3.508051 8.409581 23 C 7.228511 9.448555 5.082840 2.596128 8.229009 24 C 6.402890 8.578023 4.250880 3.509154 7.398206 25 C 5.572184 7.763745 2.869476 4.832730 6.694424 26 C 3.974790 4.258982 4.436159 11.377570 4.571690 27 C 4.318621 4.307261 5.220208 11.593869 4.644879 28 C 5.384459 4.840109 6.568734 12.923457 5.462026 29 C 6.077289 5.305166 7.225926 13.985093 6.143823 30 C 5.838426 5.262089 6.684972 13.814208 6.087940 31 C 4.854492 4.757391 5.348724 12.572526 5.350171 32 H 2.099379 2.151779 6.388375 9.748126 1.080648 33 H 3.230186 2.150226 6.131341 12.296012 3.149486 34 H 3.196836 4.953858 1.989096 8.185380 4.315638 35 H 5.108312 6.105178 3.321275 10.944459 6.143880 36 H 6.963909 8.968294 3.350659 7.705473 8.270292 37 H 6.962671 9.159931 4.068342 5.637023 8.184491 38 H 8.148838 10.386784 5.836384 3.486446 9.215174 39 H 6.656516 8.724260 4.893689 3.488569 7.530070 40 H 5.151318 7.234412 2.520582 5.648860 6.243768 41 H 4.115233 4.381580 4.989538 10.819219 4.448703 42 H 7.014191 6.012399 8.301158 14.995916 6.952479 43 H 6.635109 5.943179 7.431669 14.705193 6.862536 44 H 3.262833 3.973283 4.035707 10.906530 4.128596 45 H 2.517045 4.195414 2.730774 9.136757 3.752603 46 H 5.578990 6.864234 2.969689 9.615412 6.578054 47 H 6.621084 7.852122 3.465582 10.532060 7.696646 48 H 6.030029 6.830246 4.170483 11.310939 6.892782 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337454 1.550170 0.000000 14 C 4.755683 2.547985 1.560059 0.000000 15 C 5.826001 3.914212 2.550751 1.534577 0.000000 16 C 5.433964 2.956615 2.519087 1.506595 2.483368 17 C 7.215303 4.762317 4.811559 3.914158 4.678267 18 C 6.676629 4.354648 4.269940 3.670102 4.345214 19 C 10.405468 8.932840 8.939943 8.923903 9.256589 20 C 7.401354 5.332682 5.288848 4.937124 5.476668 21 C 8.389597 6.364590 6.525116 6.143607 6.766535 22 C 9.275353 7.444707 7.595367 7.343219 7.880857 23 C 9.276373 7.635767 7.630912 7.538011 7.919873 24 C 8.393872 6.804073 6.610700 6.600955 6.860529 25 C 7.410526 5.606942 5.353548 5.237971 5.549802 26 C 3.204845 2.506216 1.524008 2.531158 3.007444 27 C 3.585787 3.567371 2.536667 3.624138 3.676921 28 C 4.216069 4.697442 3.806866 4.769541 4.686275 29 C 4.522011 5.053059 4.347782 5.121565 5.140119 30 C 4.220698 4.367318 3.843092 4.414620 4.682505 31 C 3.565549 3.090522 2.553928 3.112108 3.645290 32 H 3.131690 4.459109 5.181262 6.615916 7.564970 33 H 1.081526 2.858230 3.533800 4.812069 5.838697 34 H 4.330556 2.639185 1.931183 2.516931 3.080909 35 H 4.882056 2.764149 2.165461 1.093078 2.160175 36 H 8.138608 5.719248 5.869598 4.950120 5.679286 37 H 8.625060 6.510593 6.806989 6.303874 7.043740 38 H 10.114043 8.304087 8.555266 8.274769 8.862253 39 H 8.648588 7.269329 6.960573 7.081617 7.203347 40 H 6.857396 5.126924 4.641888 4.613483 4.772152 41 H 3.893033 3.818178 2.738816 3.875533 3.820464 42 H 5.345600 6.097971 5.430693 6.173529 6.109563 43 H 4.877126 5.043947 4.688095 5.085036 5.399725 44 H 2.739810 1.091309 2.188556 2.812825 4.236294 45 H 3.312782 1.091497 2.178737 2.764245 4.187536 46 H 5.995620 4.196729 2.768766 2.164384 1.091919 47 H 6.786051 4.711301 3.502285 2.170087 1.092080 48 H 5.787713 4.240021 2.811286 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737538 6.609163 5.702665 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715906 3.024817 2.502026 3.721409 1.400894 22 C 5.973022 4.402657 3.774264 2.455102 2.421011 23 C 6.315639 5.195994 4.264347 1.438329 2.790114 24 C 5.539664 4.938893 3.764966 2.455422 2.420930 25 C 4.155424 3.758402 2.487088 3.722705 1.400266 26 C 3.861099 6.236589 5.760363 10.324581 6.780055 27 C 4.887742 7.254514 6.588928 10.604574 7.422731 28 C 6.137823 8.539381 7.938890 11.952571 8.804184 29 C 6.574855 8.973965 8.562235 12.974725 9.576883 30 C 5.853881 8.177509 7.947016 12.754511 9.093681 31 C 4.505687 6.812054 6.585291 11.493597 7.752662 32 H 6.794400 8.027944 7.129963 8.996375 7.234704 33 H 5.689548 7.596762 7.198250 11.304576 8.074363 34 H 2.498515 4.254647 3.238599 7.131602 3.837378 35 H 2.120639 4.258131 4.328279 9.804369 5.703435 36 H 3.489110 1.079825 2.209507 6.601056 2.936011 37 H 4.817913 2.735735 2.724553 4.588809 2.160536 38 H 6.862121 5.069348 4.649797 2.672808 3.405717 39 H 6.185193 5.879158 4.636420 2.673509 3.405666 40 H 3.775453 4.026352 2.685159 4.598349 2.150295 41 H 4.926457 7.183801 6.342026 9.873594 6.990621 42 H 7.640132 10.040752 9.640469 14.000254 10.650483 43 H 6.487056 8.716800 8.629859 13.627470 9.850505 44 H 3.345126 5.071576 4.942252 9.817323 6.063203 45 H 2.569448 3.921485 3.503308 8.052637 4.427162 46 H 2.756641 4.792194 4.175595 8.556176 5.070461 47 H 2.695586 4.495172 4.396659 9.427706 5.582086 48 H 3.437607 5.711942 5.400004 10.231274 6.522207 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428474 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039698 9.088890 9.052706 7.960436 6.744950 27 C 8.742985 9.662097 9.429787 8.224135 7.130909 28 C 10.124847 11.048128 10.798516 9.574723 8.501728 29 C 10.856419 11.878739 11.758054 10.592744 9.439701 30 C 10.305043 11.424546 11.465016 10.395850 9.157455 31 C 8.941640 10.082124 10.177888 9.157422 7.889924 32 H 8.031679 8.485575 8.196328 7.411115 6.896028 33 H 9.086045 10.059214 10.122935 9.227776 8.162438 34 H 5.161041 6.046581 5.877827 4.761849 3.580752 35 H 6.797576 8.069321 8.395011 7.546212 6.170060 36 H 2.925183 4.245388 5.260724 5.278618 4.282391 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332252 9.136737 8.770684 7.509932 6.517892 42 H 11.935841 12.948633 12.801983 11.617387 10.484461 43 H 11.011478 12.183014 12.309354 11.289488 10.019129 44 H 7.008711 8.169508 8.489998 7.733551 6.498911 45 H 5.361570 6.453519 6.740560 6.028550 4.845776 46 H 6.427437 7.413071 7.282453 6.126876 4.895388 47 H 6.781940 7.935321 8.076690 7.110733 5.798509 48 H 7.826860 8.927785 8.917610 7.806812 6.524832 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540754 5.471658 6.257547 7.030337 7.084570 33 H 3.038493 3.522538 3.890547 3.874912 3.430506 34 H 3.200153 3.616441 5.002471 5.883955 5.639437 35 H 2.741853 4.021309 4.968899 5.020345 4.064575 36 H 7.287553 8.328411 9.606751 10.007813 9.164824 37 H 8.326335 9.168261 10.531921 11.147210 10.472162 38 H 10.062375 10.680529 12.066680 12.865776 12.364962 39 H 8.198372 8.280106 9.582926 10.695524 10.638751 40 H 5.936237 6.206512 7.557945 8.548029 8.358892 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874755 3.381178 2.166664 1.083613 44 H 2.743356 3.986073 4.912566 4.963867 4.030673 45 H 3.457080 4.471202 5.688122 6.112648 5.416165 46 H 3.348595 3.696518 4.803838 5.520227 5.293094 47 H 4.008414 4.732346 5.658977 5.992656 5.437892 48 H 2.668313 3.178567 3.940602 4.284061 3.914597 31 32 33 34 35 31 C 0.000000 32 H 6.387100 0.000000 33 H 2.975617 4.164453 0.000000 34 H 4.435081 4.943899 4.908540 0.000000 35 H 2.795157 7.125465 4.727475 3.521264 0.000000 36 H 7.803604 8.848452 8.522579 5.294950 5.201031 37 H 9.090480 8.495997 9.251885 5.689621 6.804100 38 H 11.009091 9.252758 10.899733 7.070264 8.938489 39 H 9.472653 7.447811 9.512690 5.041700 8.089527 40 H 7.147438 6.504751 7.574859 2.790646 5.628688 41 H 3.371744 5.127943 4.106755 3.184374 4.515702 42 H 3.388299 7.790149 4.636837 6.936791 6.027323 43 H 2.134360 7.878973 3.949429 6.557289 4.532514 44 H 2.796471 5.164342 2.700421 3.627721 2.583754 45 H 4.097985 4.600121 3.801250 2.521759 3.093847 46 H 4.290353 7.312741 6.170770 2.632717 3.062786 47 H 4.443582 8.541667 6.760775 3.904569 2.515627 48 H 3.114256 7.776416 5.645524 3.731974 2.484138 36 37 38 39 40 36 H 0.000000 37 H 2.306178 0.000000 38 H 4.709968 2.464869 0.000000 39 H 6.292949 4.959580 4.301173 0.000000 40 H 4.751899 4.297531 4.959421 2.479880 0.000000 41 H 8.260567 8.870301 10.178178 7.461127 5.545963 42 H 11.070025 12.230311 13.939951 11.681314 9.573511 43 H 9.652078 11.092726 13.090095 11.586774 9.265020 44 H 5.958080 7.007010 8.971794 8.262531 6.071527 45 H 4.827732 5.469950 7.274727 6.601183 4.537689 46 H 5.805232 6.863079 8.440608 6.354995 4.010101 47 H 5.388731 6.970701 8.869181 7.527330 5.132195 48 H 6.710771 8.106394 9.919730 8.072630 5.681701 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479967 5.961037 4.502695 0.000000 45 H 4.552118 7.167961 6.064813 1.778415 0.000000 46 H 3.525002 6.483662 6.129863 4.755634 4.375156 47 H 4.897463 6.913619 6.022618 4.918731 4.847413 48 H 3.518082 5.187037 4.626093 4.443800 4.750879 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361362 0.0722607 0.0650451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9200256357 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 590. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2186 2128. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 590. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2425 2168. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000023 -0.000003403 -0.000001500 2 9 -0.000001068 -0.000001413 -0.000000305 3 9 0.000001333 0.000003438 0.000001130 4 8 0.000000520 0.000001001 0.000000300 5 7 -0.000002283 0.000000806 0.000001081 6 7 -0.000002416 0.000001611 0.000001410 7 7 -0.000003209 0.000002413 0.000002109 8 7 0.000000687 -0.000001066 -0.000000679 9 7 0.000001220 0.000001212 0.000000146 10 6 -0.000002915 0.000002596 0.000002117 11 6 -0.000002878 0.000001411 0.000001563 12 6 -0.000001557 -0.000000215 0.000000339 13 6 -0.000000006 0.000000024 -0.000000002 14 6 0.000000664 -0.000001201 -0.000000766 15 6 0.000002145 -0.000000935 -0.000001104 16 6 0.000000469 -0.000001768 -0.000000889 17 6 0.000000099 -0.000003060 -0.000001429 18 6 0.000000388 -0.000001752 -0.000000950 19 6 0.000001085 0.000000706 0.000000006 20 6 0.000000601 -0.000001139 -0.000000709 21 6 0.000000081 -0.000001788 -0.000000764 22 6 0.000000198 -0.000001154 -0.000000601 23 6 0.000000902 0.000000086 -0.000000246 24 6 0.000001440 0.000000725 -0.000000132 25 6 0.000001273 0.000000123 -0.000000371 26 6 0.000000119 0.000000492 0.000000195 27 6 0.000000631 0.000001797 0.000000623 28 6 0.000000767 0.000002232 0.000000772 29 6 0.000000290 0.000001472 0.000000583 30 6 -0.000000346 0.000000258 0.000000171 31 6 -0.000000359 -0.000000267 0.000000081 32 1 -0.000003182 0.000003307 0.000002501 33 1 -0.000002856 0.000000999 0.000001329 34 1 0.000000544 0.000000661 0.000000093 35 1 0.000000187 -0.000001934 -0.000000934 36 1 -0.000000080 -0.000003829 -0.000001720 37 1 -0.000000492 -0.000002729 -0.000001072 38 1 -0.000000183 -0.000001656 -0.000000700 39 1 0.000001982 0.000001685 0.000000137 40 1 0.000001683 0.000000597 -0.000000247 41 1 0.000001059 0.000002401 0.000000732 42 1 0.000000345 0.000001883 0.000000737 43 1 -0.000000770 -0.000000376 0.000000051 44 1 -0.000002067 -0.000001003 0.000000220 45 1 -0.000001688 -0.000000685 0.000000208 46 1 0.000002637 -0.000000168 -0.000000890 47 1 0.000002665 -0.000001790 -0.000001637 48 1 0.000002318 -0.000000603 -0.000000987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003829 RMS 0.000001444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000081 RMS 0.000000020 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= 6.82D-12 DEPred=-6.34D-11 R=-1.08D-01 Trust test=-1.08D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04585 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-6.45956315D-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= 2.21330455D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000655 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 0.00000 0.00000 3.27811 R2 3.24509 -0.00000 0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R4 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 -0.00000 0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 -0.00000 0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 -0.00000 0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 -0.00000 0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 -0.00000 0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R11 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 -0.00000 0.00000 -0.00000 -0.00000 2.45928 R14 2.61010 -0.00000 0.00000 0.00000 0.00000 2.61010 R15 2.18792 -0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R17 2.04379 0.00000 0.00000 0.00000 0.00000 2.04379 R18 2.92940 0.00000 0.00000 0.00000 0.00000 2.92940 R19 2.06227 -0.00000 0.00000 -0.00000 -0.00000 2.06227 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.94808 0.00000 0.00000 -0.00000 -0.00000 2.94808 R22 2.87996 -0.00000 0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 0.00000 0.00000 0.00000 0.00000 2.89993 R24 2.84705 0.00000 0.00000 0.00000 0.00000 2.84705 R25 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 R26 2.06343 0.00000 0.00000 0.00000 0.00000 2.06343 R27 2.06373 0.00000 0.00000 -0.00000 -0.00000 2.06373 R28 2.06416 -0.00000 0.00000 -0.00000 -0.00000 2.06416 R29 2.58320 -0.00000 0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 0.00000 0.00000 0.00000 0.00000 2.78605 R32 2.71805 0.00000 0.00000 -0.00000 -0.00000 2.71805 R33 2.64731 0.00000 0.00000 0.00000 0.00000 2.64731 R34 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R35 2.61895 -0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R37 2.64540 0.00000 0.00000 0.00000 0.00000 2.64540 R38 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 R39 2.64358 0.00000 0.00000 -0.00000 -0.00000 2.64358 R40 2.62105 -0.00000 0.00000 0.00000 0.00000 2.62105 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63477 -0.00000 0.00000 -0.00000 -0.00000 2.63477 R44 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R45 2.62003 -0.00000 0.00000 0.00000 0.00000 2.62003 R46 2.04525 -0.00000 0.00000 -0.00000 -0.00000 2.04525 R47 2.61831 -0.00000 0.00000 -0.00000 -0.00000 2.61831 R48 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61669 0.00000 0.00000 0.00000 0.00000 2.61669 R51 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 A1 1.56221 -0.00000 0.00000 -0.00000 -0.00000 1.56221 A2 1.87019 -0.00000 0.00000 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2.09188 A59 2.10104 0.00000 0.00000 -0.00000 -0.00000 2.10104 A60 2.08712 -0.00000 0.00000 0.00000 0.00000 2.08712 A61 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A62 2.10304 0.00000 0.00000 -0.00000 -0.00000 2.10304 A63 2.10460 -0.00000 0.00000 0.00000 0.00000 2.10460 A64 2.08331 0.00000 0.00000 0.00000 0.00000 2.08331 A65 2.09525 -0.00000 0.00000 -0.00000 -0.00000 2.09525 A66 2.10619 0.00000 0.00000 0.00000 0.00000 2.10619 A67 2.12969 -0.00000 0.00000 -0.00000 -0.00000 2.12969 A68 2.04686 -0.00000 0.00000 -0.00000 -0.00000 2.04686 A69 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A70 2.09456 -0.00000 0.00000 -0.00000 -0.00000 2.09456 A71 2.10063 -0.00000 0.00000 0.00000 0.00000 2.10063 A72 2.06855 -0.00000 0.00000 0.00000 0.00000 2.06855 A73 2.07361 -0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.14102 0.00000 0.00000 -0.00000 -0.00000 2.14102 A75 2.06273 -0.00000 0.00000 0.00000 0.00000 2.06273 A76 2.09680 0.00000 0.00000 0.00000 0.00000 2.09680 A77 2.12366 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.02546 D103 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D104 3.13583 0.00000 0.00000 -0.00000 -0.00000 3.13583 D105 -0.02050 0.00000 0.00000 0.00000 0.00000 -0.02050 D106 3.10838 0.00000 0.00000 0.00000 0.00000 3.10838 D107 -3.13041 -0.00000 0.00000 -0.00000 -0.00000 -3.13041 D108 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D109 3.14065 0.00000 0.00000 0.00000 0.00000 3.14065 D110 0.00121 -0.00000 0.00000 0.00000 0.00000 0.00121 D111 0.00507 0.00000 0.00000 0.00000 0.00000 0.00507 D112 -3.13437 -0.00000 0.00000 -0.00000 -0.00000 -3.13437 D113 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D114 -0.00006 -0.00000 0.00000 -0.00000 -0.00000 -0.00006 D115 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D116 3.13938 0.00000 0.00000 0.00000 0.00000 3.13938 D117 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D119 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D120 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D121 3.13044 0.00000 0.00000 0.00000 0.00000 3.13044 D122 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D123 -0.01003 0.00000 0.00000 0.00000 0.00000 -0.01003 D124 -3.13907 -0.00000 0.00000 -0.00000 -0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.535904D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963070 7.943609 6.660926 2 9 0 -2.017620 10.800395 2.891141 3 9 0 2.343911 9.541015 -0.062685 4 8 0 1.107460 8.410659 4.434436 5 7 0 1.136167 11.165361 5.059633 6 7 0 2.178868 10.894560 5.869985 7 7 0 2.712442 12.542354 4.419275 8 7 0 -0.481844 7.355707 6.489846 9 7 0 3.710813 4.230075 12.044758 10 6 0 3.096952 11.744485 5.450731 11 6 0 1.473366 12.143675 4.199514 12 6 0 -0.086386 10.390972 5.135929 13 6 0 -0.045358 9.171865 4.179309 14 6 0 -1.329333 8.305123 4.363566 15 6 0 -1.300562 7.076332 3.444778 16 6 0 -1.461624 7.858342 5.796295 17 6 0 -2.194859 7.254231 8.033324 18 6 0 -0.875567 7.013295 7.768698 19 6 0 2.937374 4.703021 11.324609 20 6 0 0.107868 6.426486 8.697198 21 6 0 -0.142417 6.376755 10.074656 22 6 0 0.779869 5.809643 10.939790 23 6 0 1.975710 5.289869 10.430405 24 6 0 2.242103 5.342183 9.058077 25 6 0 1.310311 5.908371 8.200777 26 6 0 0.057524 9.665801 2.741240 27 6 0 1.171722 9.358320 1.961511 28 6 0 1.260258 9.850193 0.668259 29 6 0 0.278751 10.647979 0.102637 30 6 0 -0.837666 10.960987 0.871644 31 6 0 -0.925917 10.468063 2.162620 32 1 0 4.074904 11.795124 5.907730 33 1 0 0.791976 12.527166 3.452292 34 1 0 0.984166 7.984357 5.301525 35 1 0 -2.195673 8.924093 4.116278 36 1 0 -2.751516 7.048814 8.935520 37 1 0 -1.056124 6.799153 10.478814 38 1 0 0.585208 5.774215 12.005611 39 1 0 3.171187 4.938537 8.671778 40 1 0 1.505904 5.946674 7.135453 41 1 0 1.964076 8.743450 2.368302 42 1 0 0.391087 11.011752 -0.911542 43 1 0 -1.638640 11.581024 0.486662 44 1 0 -0.933300 11.037687 4.900451 45 1 0 -0.173299 10.049976 6.169145 46 1 0 -0.411241 6.478193 3.653645 47 1 0 -2.187177 6.460189 3.608849 48 1 0 -1.280143 7.382878 2.396569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823523 0.000000 3 F 8.713363 5.416095 0.000000 4 O 4.663111 4.225958 4.799022 0.000000 5 N 5.454133 3.844727 5.507747 2.824903 0.000000 6 N 5.981073 5.147124 6.087355 3.062431 1.348047 7 N 7.641001 5.267172 5.406645 4.432506 2.188793 8 N 2.555656 5.212980 7.462983 2.804196 4.379147 9 N 9.344341 12.640125 13.291526 9.064862 10.174427 10 C 7.255005 5.796694 5.984990 4.013145 2.081592 11 C 6.586431 3.962730 5.069322 3.758256 1.345588 12 C 4.073145 2.989376 5.801237 2.416402 1.449184 13 C 4.022447 2.863792 4.882559 1.404818 2.478910 14 C 2.842121 2.977945 5.883183 2.440107 3.839812 15 C 3.722863 3.832667 5.626646 2.925478 5.026486 16 C 1.734704 4.171897 7.186176 2.959714 4.269375 17 C 1.717227 6.248899 9.559036 5.019425 5.935950 18 C 2.539747 6.279887 8.836570 4.123387 5.350304 19 C 8.189420 11.526201 12.386640 8.035524 9.179113 20 C 3.984813 7.573578 9.562203 4.807001 6.061865 21 C 4.697305 8.642214 10.906880 6.124625 7.050956 22 C 6.072239 9.874933 11.722790 7.013716 7.961589 23 C 6.755950 10.156431 11.327522 6.815044 8.004463 24 C 6.293455 9.271915 10.041357 5.664010 7.149829 25 C 4.977461 7.949796 9.085661 4.526358 6.126423 26 C 5.239645 2.369810 3.620100 2.354711 2.964303 27 C 6.417353 3.621561 2.346225 2.649067 3.586784 28 C 7.575198 4.072908 1.343195 4.034811 4.585763 29 C 7.799626 3.615565 2.348954 4.945386 5.057138 30 C 6.865690 2.344451 3.607177 4.793869 4.634332 31 C 5.545955 1.353885 4.062410 3.678136 3.623686 32 H 8.058198 6.870818 6.612351 4.736129 3.122827 33 H 6.738300 3.345214 4.866278 4.243791 2.134601 34 H 4.174962 4.769774 5.748637 0.974052 3.193807 35 H 2.832927 2.247926 6.200980 3.357905 4.124846 36 H 2.453405 7.151747 10.636829 6.083261 6.861672 37 H 4.418427 8.631755 11.410576 6.619105 7.296399 38 H 6.772165 10.728968 12.764231 8.034069 8.809917 39 H 7.120611 9.731437 9.907473 5.854030 7.480791 40 H 4.917790 7.347653 8.089174 3.677699 5.628536 41 H 6.583550 4.512016 2.586519 2.261295 3.714074 42 H 8.832109 4.506323 2.587884 5.988185 6.019441 43 H 7.287417 2.556273 4.508229 5.759966 5.365109 44 H 4.097872 2.295513 6.132932 3.359039 2.079503 45 H 3.530078 3.835356 6.740258 2.708674 2.046900 46 H 4.207495 4.673682 5.548229 2.578859 5.132331 47 H 3.481052 4.402414 6.595636 3.916703 5.940373 48 H 4.618593 3.530992 4.882545 3.303011 5.218969 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470693 6.433664 0.000000 9 N 9.213579 11.324254 7.629220 0.000000 10 C 1.319479 1.359539 5.757509 10.016205 0.000000 11 C 2.201929 1.320056 5.656244 11.365697 2.088283 12 C 2.433889 3.602149 3.346985 10.005362 3.473433 13 C 3.282262 4.361564 2.971116 10.019751 4.255467 14 C 4.613237 5.856038 2.478042 10.050363 5.709916 15 C 5.706744 6.850638 3.165563 10.352522 6.719645 16 C 4.741016 6.423316 1.301393 8.886040 6.000178 17 C 6.087817 8.068903 2.308038 7.753327 7.405095 18 C 5.291399 7.393439 1.381205 6.860458 6.598336 19 C 8.286339 10.449373 6.488662 1.157800 9.171157 20 C 5.678544 7.904953 2.466499 5.386241 6.910519 21 C 6.593799 8.840145 3.731544 4.830830 7.790168 22 C 7.315497 9.569815 4.876908 3.508051 8.409577 23 C 7.228504 9.448545 5.082840 2.596128 8.228997 24 C 6.402876 8.578005 4.250879 3.509153 7.398187 25 C 5.572169 7.763728 2.869475 4.832730 6.694405 26 C 3.974795 4.258984 4.436158 11.377569 4.571695 27 C 4.318628 4.307261 5.220207 11.593867 4.644884 28 C 5.384468 4.840112 6.568733 12.923454 5.462035 29 C 6.077298 5.305174 7.225925 13.985092 6.143834 30 C 5.838433 5.262098 6.684972 13.814207 6.087950 31 C 4.854498 4.757398 5.348724 12.572526 5.350179 32 H 2.099379 2.151779 6.388367 9.748109 1.080648 33 H 3.230186 2.150226 6.131340 12.296007 3.149486 34 H 3.196833 4.953851 1.989094 8.185379 4.315633 35 H 5.108311 6.105179 3.321275 10.944458 6.143880 36 H 6.963904 8.968294 3.350659 7.705474 8.270288 37 H 6.962675 9.159939 4.068344 5.637023 8.184496 38 H 8.148841 10.386787 5.836384 3.486446 9.215174 39 H 6.656497 8.724235 4.893687 3.488568 7.530045 40 H 5.151297 7.234387 2.520580 5.648859 6.243743 41 H 4.115239 4.381577 4.989537 10.819216 4.448706 42 H 7.014200 6.012408 8.301158 14.995914 6.952491 43 H 6.635116 5.943191 7.431669 14.705193 6.862546 44 H 3.262832 3.973284 4.035711 10.906534 4.128596 45 H 2.517044 4.195414 2.730775 9.136761 3.752602 46 H 5.578990 6.864229 2.969690 9.615412 6.578052 47 H 6.621083 7.852121 3.465582 10.532059 7.696645 48 H 6.030032 6.830247 4.170484 11.310940 6.892785 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337452 1.550170 0.000000 14 C 4.755683 2.547985 1.560059 0.000000 15 C 5.826000 3.914212 2.550751 1.534577 0.000000 16 C 5.433964 2.956616 2.519087 1.506595 2.483367 17 C 7.215305 4.762320 4.811560 3.914158 4.678266 18 C 6.676628 4.354650 4.269940 3.670102 4.345213 19 C 10.405461 8.932842 8.939943 8.923903 9.256589 20 C 7.401351 5.332684 5.288848 4.937124 5.476668 21 C 8.389601 6.364597 6.525119 6.143608 6.766535 22 C 9.275355 7.444714 7.595370 7.343220 7.880856 23 C 9.276368 7.635769 7.630912 7.538011 7.919873 24 C 8.393859 6.804070 6.610697 6.600954 6.860530 25 C 7.410513 5.606939 5.353544 5.237970 5.549803 26 C 3.204845 2.506216 1.524008 2.531158 3.007443 27 C 3.585785 3.567371 2.536667 3.624138 3.676920 28 C 4.216069 4.697442 3.806866 4.769541 4.686274 29 C 4.522015 5.053059 4.347782 5.121565 5.140117 30 C 4.220704 4.367318 3.843092 4.414620 4.682503 31 C 3.565555 3.090522 2.553928 3.112108 3.645288 32 H 3.131690 4.459109 5.181263 6.615914 7.564969 33 H 1.081526 2.858230 3.533797 4.812070 5.838695 34 H 4.330551 2.639185 1.931182 2.516930 3.080909 35 H 4.882058 2.764148 2.165460 1.093078 2.160175 36 H 8.138611 5.719251 5.869599 4.950120 5.679285 37 H 8.625071 6.510605 6.806995 6.303876 7.043738 38 H 10.114049 8.304096 8.555270 8.274770 8.862252 39 H 8.648569 7.269323 6.960568 7.081615 7.203349 40 H 6.857376 5.126915 4.641881 4.613481 4.772155 41 H 3.893028 3.818178 2.738815 3.875533 3.820464 42 H 5.345604 6.097972 5.430693 6.173528 6.109561 43 H 4.877134 5.043948 4.688095 5.085036 5.399722 44 H 2.739811 1.091309 2.188556 2.812826 4.236295 45 H 3.312782 1.091497 2.178737 2.764243 4.187535 46 H 5.995616 4.196729 2.768766 2.164384 1.091919 47 H 6.786051 4.711301 3.502285 2.170087 1.092080 48 H 5.787712 4.240021 2.811286 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737538 6.609164 5.702665 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715907 3.024817 2.502026 3.721409 1.400894 22 C 5.973022 4.402656 3.774264 2.455102 2.421011 23 C 6.315639 5.195995 4.264348 1.438329 2.790114 24 C 5.539663 4.938894 3.764967 2.455422 2.420930 25 C 4.155423 3.758403 2.487088 3.722705 1.400266 26 C 3.861099 6.236590 5.760363 10.324580 6.780054 27 C 4.887742 7.254514 6.588927 10.604572 7.422730 28 C 6.137823 8.539381 7.938890 11.952569 8.804183 29 C 6.574855 8.973966 8.562235 12.974724 9.576883 30 C 5.853881 8.177510 7.947016 12.754511 9.093681 31 C 4.505688 6.812055 6.585292 11.493597 7.752662 32 H 6.794396 8.027937 7.129954 8.996359 7.234692 33 H 5.689550 7.596767 7.198252 11.304572 8.074362 34 H 2.498513 4.254646 3.238597 7.131601 3.837377 35 H 2.120639 4.258132 4.328279 9.804369 5.703435 36 H 3.489110 1.079825 2.209507 6.601057 2.936012 37 H 4.817914 2.735733 2.724553 4.588809 2.160536 38 H 6.862122 5.069348 4.649797 2.672808 3.405717 39 H 6.185192 5.879159 4.636420 2.673509 3.405666 40 H 3.775452 4.026353 2.685159 4.598349 2.150296 41 H 4.926457 7.183800 6.342025 9.873592 6.990619 42 H 7.640132 10.040753 9.640469 14.000252 10.650482 43 H 6.487057 8.716802 8.629860 13.627470 9.850506 44 H 3.345131 5.071584 4.942257 9.817328 6.063208 45 H 2.569447 3.921486 3.503310 8.052641 4.427165 46 H 2.756641 4.792194 4.175596 8.556176 5.070462 47 H 2.695585 4.495169 4.396657 9.427705 5.582085 48 H 3.437607 5.711941 5.400004 10.231275 6.522208 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791004 2.428474 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039701 9.088892 9.052706 7.960433 6.744946 27 C 8.742987 9.662099 9.429786 8.224131 7.130904 28 C 10.124849 11.048129 10.798515 9.574718 8.501723 29 C 10.856422 11.878741 11.758053 10.592739 9.439696 30 C 10.305047 11.424549 11.465016 10.395846 9.157452 31 C 8.941644 10.082127 10.177888 9.157419 7.889921 32 H 8.031674 8.485568 8.196313 7.411092 6.896006 33 H 9.086052 10.059218 10.122931 9.227766 8.162427 34 H 5.161042 6.046582 5.877826 4.761845 3.580747 35 H 6.797577 8.069322 8.395012 7.546211 6.170059 36 H 2.925182 4.245388 5.260725 5.278620 4.282393 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875633 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332253 9.136737 8.770682 7.509927 6.517886 42 H 11.935844 12.948635 12.801982 11.617382 10.484457 43 H 11.011482 12.183017 12.309354 11.289485 10.019126 44 H 7.008722 8.169517 8.490003 7.733550 6.498909 45 H 5.361578 6.453527 6.740564 6.028549 4.845773 46 H 6.427437 7.413070 7.282454 6.126878 4.895391 47 H 6.781937 7.935318 8.076689 7.110734 5.798511 48 H 7.826859 8.927785 8.917611 7.806813 6.524833 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540759 5.471665 6.257558 7.030350 7.084581 33 H 3.038490 3.522530 3.890541 3.874911 3.430510 34 H 3.200153 3.616441 5.002471 5.883955 5.639437 35 H 2.741854 4.021310 4.968899 5.020346 4.064575 36 H 7.287554 8.328411 9.606751 10.007814 9.164826 37 H 8.326341 9.168266 10.531926 11.147215 10.472169 38 H 10.062379 10.680532 12.066683 12.865780 12.364967 39 H 8.198366 8.280098 9.582919 10.695517 10.638745 40 H 5.936229 6.206503 7.557936 8.548022 8.358885 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874755 3.381178 2.166664 1.083613 44 H 2.743355 3.986071 4.912564 4.963865 4.030672 45 H 3.457080 4.471203 5.688123 6.112648 5.416165 46 H 3.348592 3.696515 4.803834 5.520223 5.293091 47 H 4.008414 4.732346 5.658976 5.992655 5.437891 48 H 2.668312 3.178567 3.940601 4.284059 3.914594 31 32 33 34 35 31 C 0.000000 32 H 6.387108 0.000000 33 H 2.975621 4.164453 0.000000 34 H 4.435080 4.943894 4.908534 0.000000 35 H 2.795157 7.125465 4.727479 3.521263 0.000000 36 H 7.803606 8.848445 8.522586 5.294949 5.201031 37 H 9.090487 8.495999 9.251898 5.689624 6.804102 38 H 11.009096 9.252755 10.899741 7.070267 8.938490 39 H 9.472648 7.447782 9.512673 5.041695 8.089525 40 H 7.147432 6.504723 7.574842 2.790637 5.628686 41 H 3.371744 5.127948 4.106745 3.184374 4.515702 42 H 3.388299 7.790164 4.636836 6.936791 6.027324 43 H 2.134360 7.878985 3.949436 6.557289 4.532515 44 H 2.796470 5.164342 2.700424 3.627721 2.583755 45 H 4.097984 4.600120 3.801251 2.521760 3.093844 46 H 4.290351 7.312739 6.170766 2.632717 3.062786 47 H 4.443581 8.541665 6.760775 3.904569 2.515628 48 H 3.114253 7.776419 5.645523 3.731975 2.484138 36 37 38 39 40 36 H 0.000000 37 H 2.306174 0.000000 38 H 4.709966 2.464869 0.000000 39 H 6.292951 4.959580 4.301173 0.000000 40 H 4.751902 4.297531 4.959421 2.479880 0.000000 41 H 8.260566 8.870305 10.178181 7.461118 5.545954 42 H 11.070026 12.230316 13.939955 11.681306 9.573503 43 H 9.652080 11.092734 13.090101 11.586768 9.265014 44 H 5.958087 7.007025 8.971806 8.262527 6.071520 45 H 4.827734 5.469962 7.274738 6.601179 4.537682 46 H 5.805231 6.863078 8.440607 6.354997 4.010106 47 H 5.388728 6.970696 8.869177 7.527333 5.132201 48 H 6.710769 8.106393 9.919729 8.072632 5.681704 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479965 5.961035 4.502694 0.000000 45 H 4.552119 7.167962 6.064812 1.778415 0.000000 46 H 3.525001 6.483658 6.129860 4.755635 4.375156 47 H 4.897463 6.913618 6.022616 4.918733 4.847411 48 H 3.518083 5.187035 4.626089 4.443800 4.750878 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775862 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361361 0.0722607 0.0650451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9200299209 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000005 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1488. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1278 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1148. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 3268 2983. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 A.U. after 2 cycles NFock= 2 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 0.000000043 -0.000003314 -0.000001492 2 9 -0.000001068 -0.000001421 -0.000000311 3 9 0.000001369 0.000003440 0.000001112 4 8 0.000000530 0.000001016 0.000000284 5 7 -0.000002261 0.000000808 0.000001204 6 7 -0.000002440 0.000001537 0.000001289 7 7 -0.000003179 0.000002642 0.000002328 8 7 0.000000615 -0.000001072 -0.000000693 9 7 0.000001151 0.000001249 0.000000127 10 6 -0.000002926 0.000002554 0.000001931 11 6 -0.000002821 0.000001265 0.000001523 12 6 -0.000001555 -0.000000259 0.000000393 13 6 -0.000000035 0.000000045 -0.000000001 14 6 0.000000630 -0.000001247 -0.000000778 15 6 0.000002189 -0.000000929 -0.000001095 16 6 0.000000512 -0.000001792 -0.000000891 17 6 0.000000058 -0.000003078 -0.000001410 18 6 0.000000415 -0.000001716 -0.000001020 19 6 0.000001343 0.000000557 0.000000171 20 6 0.000000610 -0.000001167 -0.000000626 21 6 0.000000079 -0.000001714 -0.000000802 22 6 0.000000144 -0.000001082 -0.000000567 23 6 0.000000777 0.000000155 -0.000000302 24 6 0.000001444 0.000000678 -0.000000266 25 6 0.000001241 0.000000067 -0.000000397 26 6 0.000000079 0.000000517 0.000000242 27 6 0.000000674 0.000001776 0.000000574 28 6 0.000000734 0.000002224 0.000000802 29 6 0.000000285 0.000001493 0.000000582 30 6 -0.000000339 0.000000254 0.000000186 31 6 -0.000000378 -0.000000227 0.000000044 32 1 -0.000003198 0.000003312 0.000002482 33 1 -0.000002889 0.000001027 0.000001314 34 1 0.000000585 0.000000632 0.000000111 35 1 0.000000162 -0.000001936 -0.000000926 36 1 -0.000000064 -0.000003833 -0.000001705 37 1 -0.000000467 -0.000002681 -0.000001076 38 1 -0.000000149 -0.000001621 -0.000000664 39 1 0.000001976 0.000001633 0.000000146 40 1 0.000001658 0.000000566 -0.000000247 41 1 0.000001080 0.000002385 0.000000735 42 1 0.000000346 0.000001886 0.000000746 43 1 -0.000000757 -0.000000383 0.000000062 44 1 -0.000002083 -0.000001023 0.000000204 45 1 -0.000001699 -0.000000665 0.000000221 46 1 0.000002613 -0.000000160 -0.000000899 47 1 0.000002653 -0.000001790 -0.000001639 48 1 0.000002318 -0.000000609 -0.000001005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003833 RMS 0.000001442 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 0.000000080 Search for a local minimum. Step number 246 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 246 DE= 2.91D-11 DEPred=-1.54D-12 R=-1.89D+01 Trust test=-1.89D+01 RLast= 2.18D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04585 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-1.41104078D-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= 2.21330455D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003971 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 -0.00000 0.00000 0.00000 0.00000 3.24509 R3 2.55847 0.00000 0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 0.00000 0.00000 0.00000 0.00000 2.65472 R6 1.84069 -0.00000 0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 -0.00000 0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 -0.00000 0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 -0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R11 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 -0.00000 0.00000 0.00000 0.00000 2.45928 R14 2.61010 -0.00000 0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 -0.00000 0.00000 -0.00000 -0.00000 2.18792 R16 2.04213 -0.00000 0.00000 0.00000 0.00000 2.04213 R17 2.04379 0.00000 0.00000 0.00000 0.00000 2.04379 R18 2.92940 0.00000 0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 -0.00000 0.00000 0.00000 0.00000 2.06227 R20 2.06263 -0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.94808 0.00000 0.00000 0.00000 0.00000 2.94809 R22 2.87996 -0.00000 0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 0.00000 0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 0.00000 0.00000 -0.00000 -0.00000 2.84705 R25 2.06562 0.00000 0.00000 -0.00000 -0.00000 2.06562 R26 2.06343 -0.00000 0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58320 0.00000 0.00000 0.00000 0.00000 2.58320 R30 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 0.00000 0.00000 0.00000 0.00000 2.78605 R32 2.71805 0.00000 0.00000 0.00000 0.00000 2.71805 R33 2.64731 0.00000 0.00000 -0.00000 -0.00000 2.64731 R34 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R35 2.61895 -0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04983 -0.00000 0.00000 0.00000 0.00000 2.04983 R37 2.64540 0.00000 0.00000 -0.00000 -0.00000 2.64540 R38 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R39 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R40 2.62105 0.00000 0.00000 -0.00000 -0.00000 2.62105 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63477 -0.00000 0.00000 0.00000 0.00000 2.63477 R44 2.63587 0.00000 0.00000 -0.00000 -0.00000 2.63587 R45 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R46 2.04525 0.00000 0.00000 -0.00000 -0.00000 2.04525 R47 2.61831 -0.00000 0.00000 0.00000 0.00000 2.61831 R48 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61669 0.00000 0.00000 0.00000 0.00000 2.61670 R51 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 A1 1.56221 -0.00000 0.00000 -0.00000 -0.00000 1.56220 A2 1.87019 0.00000 0.00000 0.00000 0.00000 1.87019 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11010 0.00000 0.00000 0.00000 0.00000 2.11010 A5 2.25696 -0.00000 0.00000 -0.00000 -0.00000 2.25696 A6 1.79034 0.00000 0.00000 0.00000 0.00000 1.79034 A7 1.78701 -0.00000 0.00000 -0.00000 -0.00000 1.78701 A8 1.95474 -0.00000 0.00000 -0.00000 -0.00000 1.95473 A9 2.00678 0.00000 0.00000 0.00000 0.00000 2.00678 A10 2.12408 -0.00000 0.00000 0.00000 0.00000 2.12408 A11 2.15231 -0.00000 0.00000 -0.00000 -0.00000 2.15231 A12 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.14307 -0.00000 0.00000 -0.00000 -0.00000 2.14307 A14 2.21343 -0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94488 0.00000 0.00000 0.00000 0.00000 1.94488 A16 1.90357 -0.00000 0.00000 -0.00000 -0.00000 1.90357 A17 1.85871 -0.00000 0.00000 0.00000 0.00000 1.85871 A18 1.93203 -0.00000 0.00000 -0.00000 -0.00000 1.93203 A19 1.91832 -0.00000 0.00000 0.00000 0.00000 1.91832 A20 1.90455 0.00000 0.00000 -0.00000 -0.00000 1.90455 A21 1.91323 0.00000 0.00000 -0.00000 -0.00000 1.91323 A22 1.93146 0.00000 0.00000 -0.00000 -0.00000 1.93146 A23 1.86668 -0.00000 0.00000 0.00000 0.00000 1.86668 A24 1.92012 -0.00000 0.00000 0.00000 0.00000 1.92012 A25 1.90626 0.00000 0.00000 -0.00000 -0.00000 1.90626 A26 1.92525 0.00000 0.00000 0.00000 0.00000 1.92525 A27 1.93770 0.00000 0.00000 -0.00000 -0.00000 1.93770 A28 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92767 A29 1.88702 -0.00000 0.00000 0.00000 0.00000 1.88702 A30 1.91087 0.00000 0.00000 0.00000 0.00000 1.91087 A31 1.91011 -0.00000 0.00000 -0.00000 -0.00000 1.91011 A32 1.88964 -0.00000 0.00000 -0.00000 -0.00000 1.88964 A33 1.91705 -0.00000 0.00000 0.00000 0.00000 1.91705 A34 1.92474 0.00000 0.00000 -0.00000 -0.00000 1.92474 A35 1.92856 0.00000 0.00000 -0.00000 -0.00000 1.92856 A36 1.90015 -0.00000 0.00000 -0.00000 -0.00000 1.90015 A37 1.89871 -0.00000 0.00000 -0.00000 -0.00000 1.89871 A38 1.89408 -0.00000 0.00000 -0.00000 -0.00000 1.89408 A39 1.98777 0.00000 0.00000 0.00000 0.00000 1.98777 A40 2.13580 -0.00000 0.00000 0.00000 0.00000 2.13580 A41 2.15943 0.00000 0.00000 -0.00000 -0.00000 2.15943 A42 1.92602 -0.00000 0.00000 -0.00000 -0.00000 1.92602 A43 2.11003 0.00000 0.00000 0.00000 0.00000 2.11004 A44 2.24687 -0.00000 0.00000 -0.00000 -0.00000 2.24687 A45 1.99397 0.00000 0.00000 0.00000 0.00000 1.99397 A46 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A47 2.20435 -0.00000 0.00000 -0.00000 -0.00000 2.20435 A48 2.11087 -0.00000 0.00000 0.00000 0.00000 2.11087 A49 2.09072 0.00000 0.00000 -0.00000 -0.00000 2.09071 A50 2.08159 0.00000 0.00000 0.00000 0.00000 2.08160 A51 2.10532 0.00000 0.00000 -0.00000 -0.00000 2.10532 A52 2.09789 -0.00000 0.00000 -0.00000 -0.00000 2.09789 A53 2.07982 -0.00000 0.00000 0.00000 0.00000 2.07982 A54 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A55 2.10323 0.00000 0.00000 0.00000 0.00000 2.10323 A56 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A57 2.09026 -0.00000 0.00000 -0.00000 -0.00000 2.09026 A58 2.09188 0.00000 0.00000 -0.00000 -0.00000 2.09188 A59 2.10104 -0.00000 0.00000 0.00000 0.00000 2.10104 A60 2.08712 -0.00000 0.00000 -0.00000 -0.00000 2.08711 A61 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A62 2.10304 0.00000 0.00000 0.00000 0.00000 2.10304 A63 2.10460 -0.00000 0.00000 -0.00000 -0.00000 2.10460 A64 2.08331 0.00000 0.00000 -0.00000 -0.00000 2.08331 A65 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 A66 2.10619 -0.00000 0.00000 0.00000 0.00000 2.10619 A67 2.12969 0.00000 0.00000 -0.00000 -0.00000 2.12969 A68 2.04686 -0.00000 0.00000 0.00000 0.00000 2.04686 A69 2.08798 0.00000 0.00000 -0.00000 -0.00000 2.08798 A70 2.09456 -0.00000 0.00000 0.00000 0.00000 2.09456 A71 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A72 2.06855 0.00000 0.00000 -0.00000 -0.00000 2.06855 A73 2.07361 -0.00000 0.00000 -0.00000 -0.00000 2.07361 A74 2.14102 0.00000 0.00000 0.00000 0.00000 2.14102 A75 2.06273 -0.00000 0.00000 -0.00000 -0.00000 2.06273 A76 2.09680 0.00000 0.00000 0.00000 0.00000 2.09680 A77 2.12366 -0.00000 0.00000 0.00000 0.00000 2.12366 A78 2.07872 -0.00000 0.00000 -0.00000 -0.00000 2.07872 A79 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A80 2.08038 0.00000 0.00000 -0.00000 -0.00000 2.08038 A81 2.07886 0.00000 0.00000 0.00000 0.00000 2.07886 A82 2.05521 -0.00000 0.00000 -0.00000 -0.00000 2.05521 A83 2.14905 -0.00000 0.00000 0.00000 0.00000 2.14905 A84 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 A85 3.14239 -0.00000 0.00000 -0.00000 -0.00000 3.14239 D1 -0.00043 0.00000 0.00000 -0.00000 -0.00000 -0.00043 D2 3.12117 0.00000 0.00000 0.00001 0.00001 3.12118 D3 0.00725 -0.00000 0.00000 0.00000 0.00000 0.00725 D4 -3.11191 -0.00000 0.00000 0.00000 0.00000 -3.11190 D5 1.22208 -0.00000 0.00000 0.00000 0.00000 1.22208 D6 -0.89884 0.00000 0.00000 0.00000 0.00000 -0.89884 D7 -2.99643 -0.00000 0.00000 0.00000 0.00000 -2.99643 D8 0.00661 0.00000 0.00000 0.00000 0.00000 0.00661 D9 3.08372 0.00000 0.00000 0.00000 0.00000 3.08373 D10 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D11 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D12 -3.07813 -0.00000 0.00000 -0.00000 -0.00000 -3.07813 D13 0.07135 -0.00000 0.00000 0.00000 0.00000 0.07135 D14 -1.57687 0.00000 0.00000 0.00001 0.00001 -1.57686 D15 2.56816 0.00000 0.00000 0.00002 0.00002 2.56817 D16 0.51503 0.00000 0.00000 0.00002 0.00002 0.51505 D17 1.48622 0.00000 0.00000 0.00001 0.00001 1.48623 D18 -0.65194 0.00000 0.00000 0.00002 0.00002 -0.65192 D19 -2.70506 0.00000 0.00000 0.00002 0.00002 -2.70505 D20 -0.00326 0.00000 0.00000 0.00000 0.00000 -0.00326 D21 3.13163 -0.00000 0.00000 -0.00000 -0.00000 3.13162 D22 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D23 -3.13612 -0.00000 0.00000 -0.00000 -0.00000 -3.13612 D24 0.00556 0.00000 0.00000 0.00000 0.00000 0.00557 D25 3.13887 -0.00000 0.00000 0.00000 0.00000 3.13887 D26 -0.00653 -0.00000 0.00000 0.00000 0.00000 -0.00653 D27 -3.12782 -0.00000 0.00000 -0.00001 -0.00001 -3.12783 D28 0.01247 0.00000 0.00000 0.00000 0.00000 0.01247 D29 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-1.03971 D48 -0.02296 0.00000 0.00000 -0.00000 -0.00000 -0.02296 D49 -3.13182 0.00000 0.00000 -0.00000 -0.00000 -3.13182 D50 2.04625 0.00000 0.00000 -0.00000 -0.00000 2.04625 D51 -1.06261 0.00000 0.00000 -0.00000 -0.00000 -1.06261 D52 -2.12453 -0.00000 0.00000 -0.00000 -0.00000 -2.12453 D53 1.04980 -0.00000 0.00000 0.00000 0.00000 1.04980 D54 1.01250 -0.00000 0.00000 0.00001 0.00001 1.01251 D55 3.10675 -0.00000 0.00000 0.00001 0.00001 3.10675 D56 -1.08237 -0.00000 0.00000 0.00001 0.00001 -1.08237 D57 -1.12040 0.00000 0.00000 0.00001 0.00001 -1.12039 D58 0.97385 0.00000 0.00000 0.00001 0.00001 0.97386 D59 3.06791 0.00000 0.00000 0.00001 0.00001 3.06792 D60 3.09418 -0.00000 0.00000 0.00001 0.00001 3.09419 D61 -1.09476 -0.00000 0.00000 0.00001 0.00001 -1.09475 D62 0.99930 -0.00000 0.00000 0.00001 0.00001 0.99931 D63 2.35136 -0.00000 0.00000 -0.00003 -0.00003 2.35133 D64 -0.81221 -0.00000 0.00000 -0.00002 -0.00002 -0.81223 D65 -1.79293 -0.00000 0.00000 -0.00003 -0.00003 -1.79296 D66 1.32668 -0.00000 0.00000 -0.00002 -0.00002 1.32666 D67 0.28834 -0.00000 0.00000 -0.00003 -0.00003 0.28831 D68 -2.87523 0.00000 0.00000 -0.00002 -0.00002 -2.87525 D69 -0.01256 0.00000 0.00000 -0.00000 -0.00000 -0.01256 D70 -3.13985 0.00000 0.00000 -0.00000 -0.00000 -3.13985 D71 3.10435 0.00000 0.00000 -0.00000 -0.00000 3.10435 D72 -0.02294 -0.00000 0.00000 -0.00000 -0.00000 -0.02294 D73 2.85948 -0.00000 0.00000 -0.00004 -0.00004 2.85944 D74 -0.28353 -0.00000 0.00000 -0.00004 -0.00004 -0.28356 D75 -0.29709 -0.00000 0.00000 -0.00004 -0.00004 -0.29713 D76 2.84309 -0.00000 0.00000 -0.00004 -0.00004 2.84305 D77 3.12846 0.00000 0.00000 0.00000 0.00000 3.12846 D78 -0.03199 -0.00000 0.00000 -0.00000 -0.00000 -0.03199 D79 -0.01173 0.00000 0.00000 -0.00000 -0.00000 -0.01173 D80 3.11100 -0.00000 0.00000 -0.00000 -0.00000 3.11100 D81 -3.13189 0.00000 0.00000 -0.00000 -0.00000 -3.13189 D82 0.00216 -0.00000 0.00000 0.00000 0.00000 0.00216 D83 0.00832 0.00000 0.00000 0.00000 0.00000 0.00832 D84 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D85 0.00697 -0.00000 0.00000 0.00000 0.00000 0.00697 D86 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D87 -3.11596 0.00000 0.00000 0.00000 0.00000 -3.11596 D88 0.01623 0.00000 0.00000 0.00000 0.00000 0.01623 D89 3.13914 0.00000 0.00000 -0.00000 -0.00000 3.13914 D90 0.00129 0.00000 0.00000 -0.00000 -0.00000 0.00129 D91 0.00689 0.00000 0.00000 0.00000 0.00000 0.00689 D92 -3.13096 0.00000 0.00000 0.00000 0.00000 -3.13095 D93 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 D94 0.00238 0.00000 0.00000 0.00000 0.00000 0.00238 D95 -0.00465 0.00000 0.00000 -0.00000 -0.00000 -0.00465 D96 3.14022 0.00000 0.00000 -0.00000 -0.00000 3.14022 D97 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D98 -3.13421 -0.00000 0.00000 -0.00000 -0.00000 -3.13421 D99 3.13807 -0.00000 0.00000 0.00000 0.00000 3.13807 D100 0.00408 0.00000 0.00000 -0.00000 -0.00000 0.00408 D101 -3.11013 0.00000 0.00000 0.00000 0.00000 -3.11013 D102 0.02546 0.00000 0.00000 0.00000 0.00000 0.02546 D103 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D104 3.13583 -0.00000 0.00000 0.00000 0.00000 3.13583 D105 -0.02050 -0.00000 0.00000 0.00000 0.00000 -0.02050 D106 3.10838 -0.00000 0.00000 0.00000 0.00000 3.10838 D107 -3.13041 -0.00000 0.00000 0.00000 0.00000 -3.13041 D108 -0.00154 -0.00000 0.00000 0.00000 0.00000 -0.00154 D109 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14065 D110 0.00121 -0.00000 0.00000 -0.00000 -0.00000 0.00121 D111 0.00507 0.00000 0.00000 -0.00000 -0.00000 0.00507 D112 -3.13437 0.00000 0.00000 -0.00000 -0.00000 -3.13437 D113 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D114 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D115 -0.00135 -0.00000 0.00000 0.00000 0.00000 -0.00135 D116 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D117 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 3.14050 0.00000 0.00000 -0.00000 -0.00000 3.14050 D119 -3.14066 0.00000 0.00000 -0.00000 -0.00000 -3.14066 D120 -0.00021 0.00000 0.00000 -0.00000 -0.00000 -0.00021 D121 3.13044 -0.00000 0.00000 -0.00000 -0.00000 3.13044 D122 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D123 -0.01003 0.00000 0.00000 -0.00000 -0.00000 -0.01003 D124 -3.13907 0.00000 0.00000 -0.00000 -0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000247 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-4.262984D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963056 7.943636 6.660929 2 9 0 -2.017624 10.800380 2.891141 3 9 0 2.343924 9.541042 -0.062679 4 8 0 1.107471 8.410663 4.434437 5 7 0 1.136151 11.165371 5.059631 6 7 0 2.178866 10.894572 5.869966 7 7 0 2.712400 12.542397 4.419275 8 7 0 -0.481840 7.355691 6.489841 9 7 0 3.710794 4.230041 12.044759 10 6 0 3.096934 11.744515 5.450713 11 6 0 1.473328 12.143701 4.199522 12 6 0 -0.086391 10.390965 5.135931 13 6 0 -0.045352 9.171862 4.179308 14 6 0 -1.329322 8.305109 4.363560 15 6 0 -1.300534 7.076314 3.444778 16 6 0 -1.461616 7.858335 5.796291 17 6 0 -2.194848 7.254257 8.033329 18 6 0 -0.875561 7.013298 7.768698 19 6 0 2.937359 4.702992 11.324610 20 6 0 0.107868 6.426481 8.697199 21 6 0 -0.142391 6.376809 10.074663 22 6 0 0.779891 5.809689 10.939797 23 6 0 1.975700 5.289848 10.430405 24 6 0 2.242066 5.342103 9.058070 25 6 0 1.310279 5.908300 8.200769 26 6 0 0.057530 9.665802 2.741241 27 6 0 1.171732 9.358332 1.961514 28 6 0 1.260267 9.850210 0.668264 29 6 0 0.278755 10.647989 0.102641 30 6 0 -0.837666 10.960986 0.871646 31 6 0 -0.925916 10.468058 2.162621 32 1 0 4.074890 11.795161 5.907701 33 1 0 0.791924 12.527193 3.452314 34 1 0 0.984179 7.984356 5.301523 35 1 0 -2.195666 8.924070 4.116265 36 1 0 -2.751502 7.048853 8.935531 37 1 0 -1.056072 6.799260 10.478825 38 1 0 0.585251 5.774306 12.005624 39 1 0 3.171126 4.938406 8.671766 40 1 0 1.505851 5.946559 7.135440 41 1 0 1.964090 8.743467 2.368305 42 1 0 0.391091 11.011765 -0.911537 43 1 0 -1.638644 11.581018 0.486664 44 1 0 -0.933314 11.037671 4.900457 45 1 0 -0.173296 10.049967 6.169146 46 1 0 -0.411213 6.478179 3.653658 47 1 0 -2.187148 6.460168 3.608840 48 1 0 -1.280102 7.382856 2.396568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823498 0.000000 3 F 8.713360 5.416095 0.000000 4 O 4.663107 4.225958 4.799023 0.000000 5 N 5.454102 3.844718 5.507741 2.824908 0.000000 6 N 5.981054 5.147115 6.087328 3.062423 1.348047 7 N 7.640969 5.267156 5.406645 4.432522 2.188793 8 N 2.555657 5.212979 7.462989 2.804204 4.379161 9 N 9.344340 12.640129 13.291543 9.064872 10.174459 10 C 7.254983 5.796680 5.984965 4.013147 2.081592 11 C 6.586393 3.962715 5.069332 3.758272 1.345587 12 C 4.073112 2.989375 5.801236 2.416402 1.449184 13 C 4.022434 2.863791 4.882559 1.404818 2.478910 14 C 2.842121 2.977945 5.883184 2.440107 3.839813 15 C 3.722883 3.832675 5.626651 2.925474 5.026486 16 C 1.734703 4.171890 7.186179 2.959716 4.269373 17 C 1.717227 6.248880 9.559037 5.019423 5.935929 18 C 2.539747 6.279877 8.836573 4.123389 5.350303 19 C 8.189419 11.526205 12.386655 8.035534 9.179142 20 C 3.984812 7.573574 9.562211 4.807007 6.061876 21 C 4.697305 8.642191 10.906870 6.124611 7.050925 22 C 6.072239 9.874915 11.722784 7.013707 7.961571 23 C 6.755949 10.156431 11.327535 6.815053 8.004488 24 C 6.293453 9.271933 10.041390 5.664040 7.149895 25 C 4.977459 7.949814 9.085693 4.526391 6.126489 26 C 5.239633 2.369810 3.620101 2.354711 2.964297 27 C 6.417347 3.621561 2.346225 2.649067 3.586779 28 C 7.575191 4.072907 1.343196 4.034811 4.585755 29 C 7.799616 3.615565 2.348954 4.945387 5.057129 30 C 6.865674 2.344451 3.607177 4.793869 4.634322 31 C 5.545937 1.353885 4.062410 3.678136 3.623677 32 H 8.058181 6.870804 6.612317 4.736128 3.122827 33 H 6.738255 3.345199 4.866310 4.243814 2.134601 34 H 4.174962 4.769775 5.748637 0.974051 3.193816 35 H 2.832924 2.247925 6.200975 3.357906 4.124848 36 H 2.453406 7.151726 10.636829 6.083259 6.861644 37 H 4.418429 8.631714 11.410549 6.619075 7.296330 38 H 6.772166 10.728941 12.764214 8.034050 8.809875 39 H 7.120608 9.731469 9.907524 5.854075 7.480891 40 H 4.917784 7.347688 8.089226 3.677762 5.628646 41 H 6.583549 4.512016 2.586519 2.261295 3.714072 42 H 8.832098 4.506323 2.587884 5.988186 6.019431 43 H 7.287398 2.556273 4.508229 5.759966 5.365098 44 H 4.097824 2.295514 6.132936 3.359039 2.079502 45 H 3.530048 3.835359 6.740256 2.708671 2.046901 46 H 4.207511 4.673693 5.548249 2.578858 5.132335 47 H 3.481086 4.402416 6.595639 3.916702 5.940374 48 H 4.618613 3.531007 4.882543 3.302999 5.218965 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470713 6.433686 0.000000 9 N 9.213623 11.324313 7.629220 0.000000 10 C 1.319479 1.359539 5.757532 10.016266 0.000000 11 C 2.201929 1.320056 5.656260 11.365739 2.088283 12 C 2.433889 3.602149 3.346990 10.005374 3.473434 13 C 3.282256 4.361569 2.971121 10.019758 4.255464 14 C 4.613237 5.856041 2.478041 10.050361 5.709917 15 C 5.706737 6.850645 3.165551 10.352505 6.719642 16 C 4.741020 6.423318 1.301393 8.886040 6.000183 17 C 6.087808 8.068884 2.308039 7.753326 7.405084 18 C 5.291408 7.393445 1.381204 6.860457 6.598347 19 C 8.286382 10.449427 6.488662 1.157800 9.171214 20 C 5.678566 7.904975 2.466499 5.386240 6.910547 21 C 6.593777 8.840119 3.731540 4.830831 7.790148 22 C 7.315488 9.569804 4.876905 3.508051 8.409572 23 C 7.228542 9.448591 5.082840 2.596128 8.229047 24 C 6.402961 8.578103 4.250882 3.509154 7.398290 25 C 5.572253 7.763819 2.869479 4.832730 6.694502 26 C 3.974778 4.258982 4.436162 11.377579 4.571681 27 C 4.318605 4.307263 5.220212 11.593880 4.644866 28 C 5.384442 4.840108 6.568738 12.923468 5.462010 29 C 6.077274 5.305161 7.225928 13.985104 6.143808 30 C 5.838414 5.262081 6.684973 13.814216 6.087927 31 C 4.854482 4.757385 5.348725 12.572533 5.350161 32 H 2.099379 2.151779 6.388393 9.748184 1.080648 33 H 3.230186 2.150226 6.131352 12.296043 3.149486 34 H 3.196837 4.953871 1.989103 8.185386 4.315644 35 H 5.108315 6.105179 3.321276 10.944460 6.143881 36 H 6.963891 8.968267 3.350659 7.705470 8.270272 37 H 6.962613 9.159865 4.068335 5.637025 8.184431 38 H 8.148806 10.386746 5.836380 3.486446 9.215140 39 H 6.656619 8.724379 4.893692 3.488568 7.530193 40 H 5.151428 7.234527 2.520588 5.648861 6.243888 41 H 4.115217 4.381588 4.989544 10.819231 4.448692 42 H 7.014175 6.012392 8.301161 14.995927 6.952463 43 H 6.635098 5.943169 7.431670 14.705200 6.862522 44 H 3.262835 3.973281 4.035708 10.906540 4.128597 45 H 2.517049 4.195414 2.730781 9.136768 3.752605 46 H 5.578984 6.864245 2.969671 9.615386 6.578054 47 H 6.621081 7.852126 3.465574 10.532042 7.696645 48 H 6.030017 6.830247 4.170473 11.310919 6.892773 11 12 13 14 15 11 C 0.000000 12 C 2.526196 0.000000 13 C 3.337458 1.550169 0.000000 14 C 4.755685 2.547985 1.560060 0.000000 15 C 5.826007 3.914212 2.550752 1.534577 0.000000 16 C 5.433961 2.956609 2.519085 1.506594 2.483368 17 C 7.215279 4.762294 4.811551 3.914158 4.678276 18 C 6.676626 4.354640 4.269937 3.670100 4.345210 19 C 10.405499 8.932852 8.939950 8.923902 9.256573 20 C 7.401363 5.332682 5.288849 4.937123 5.476660 21 C 8.389569 6.364563 6.525101 6.143602 6.766533 22 C 9.275337 7.444689 7.595357 7.343214 7.880851 23 C 9.276399 7.635776 7.630917 7.538009 7.919858 24 C 8.393937 6.804108 6.610722 6.600957 6.860506 25 C 7.410587 5.606979 5.353571 5.237973 5.549780 26 C 3.204848 2.506215 1.524008 2.531158 3.007449 27 C 3.585794 3.567371 2.536667 3.624138 3.676925 28 C 4.216074 4.697441 3.806866 4.769541 4.686281 29 C 4.522011 5.053058 4.347782 5.121565 5.140126 30 C 4.220694 4.367318 3.843092 4.414620 4.682513 31 C 3.565546 3.090521 2.553927 3.112108 3.645297 32 H 3.131690 4.459109 5.181258 6.615915 7.564964 33 H 1.081526 2.858229 3.533808 4.812073 5.838708 34 H 4.330569 2.639187 1.931184 2.516931 3.080901 35 H 4.882056 2.764153 2.165462 1.093078 2.160175 36 H 8.138577 5.719221 5.869588 4.950120 5.679298 37 H 8.624996 6.510541 6.806960 6.303864 7.043744 38 H 10.114005 8.304055 8.555248 8.274762 8.862251 39 H 8.648686 7.269384 6.960608 7.081621 7.203318 40 H 6.857495 5.126989 4.641931 4.613489 4.772119 41 H 3.893044 3.818177 2.738816 3.875534 3.820466 42 H 5.345600 6.097971 5.430693 6.173529 6.109570 43 H 4.877119 5.043947 4.688095 5.085036 5.399733 44 H 2.739806 1.091309 2.188555 2.812823 4.236295 45 H 3.312780 1.091497 2.178737 2.764248 4.187536 46 H 5.995632 4.196730 2.768770 2.164384 1.091919 47 H 6.786054 4.711301 3.502286 2.170087 1.092080 48 H 5.787717 4.240021 2.811283 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737537 6.609162 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715903 3.024821 2.502026 3.721409 1.400894 22 C 5.973019 4.402659 3.774264 2.455102 2.421011 23 C 6.315638 5.195993 4.264347 1.438329 2.790113 24 C 5.539665 4.938889 3.764966 2.455423 2.420930 25 C 4.155425 3.758398 2.487088 3.722705 1.400266 26 C 3.861098 6.236582 5.760361 10.324588 6.780057 27 C 4.887743 7.254512 6.588929 10.604584 7.422736 28 C 6.137823 8.539378 7.938891 11.952581 8.804188 29 C 6.574854 8.973959 8.562234 12.974735 9.576886 30 C 5.853878 8.177499 7.947012 12.754519 9.093681 31 C 4.505684 6.812042 6.585287 11.493604 7.752662 32 H 6.794403 8.027934 7.129972 8.996429 7.234728 33 H 5.689544 7.596734 7.198244 11.304604 8.074369 34 H 2.498518 4.254648 3.238602 7.131609 3.837383 35 H 2.120639 4.258130 4.328279 9.804371 5.703436 36 H 3.489110 1.079825 2.209506 6.601053 2.936009 37 H 4.817907 2.735742 2.724552 4.588810 2.160535 38 H 6.862118 5.069352 4.649798 2.672808 3.405716 39 H 6.185196 5.879153 4.636419 2.673509 3.405666 40 H 3.775456 4.026344 2.685157 4.598350 2.150295 41 H 4.926460 7.183802 6.342030 9.873606 6.990628 42 H 7.640131 10.040746 9.640468 14.000264 10.650486 43 H 6.487052 8.716787 8.629854 13.627477 9.850505 44 H 3.345115 5.071546 4.942238 9.817332 6.063199 45 H 2.569443 3.921459 3.503299 8.052647 4.427161 46 H 2.756639 4.792199 4.175587 8.556152 5.070446 47 H 2.695591 4.495191 4.396661 9.427690 5.582081 48 H 3.437608 5.711950 5.400001 10.231255 6.522198 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428475 1.398924 0.000000 25 C 2.416863 2.791650 2.407601 1.387000 0.000000 26 C 8.039684 9.088880 9.052712 7.960458 6.744973 27 C 8.742974 9.662090 9.429796 8.224160 7.130935 28 C 10.124836 11.048120 10.798525 9.574747 8.501752 29 C 10.856406 11.878730 11.758061 10.592767 9.439723 30 C 10.305028 11.424536 11.465021 10.395870 9.157476 31 C 8.941624 10.082113 10.177892 9.157441 7.889943 32 H 8.031660 8.485570 8.196374 7.411209 6.896113 33 H 9.086016 10.059196 10.122957 9.227835 8.162492 34 H 5.161030 6.046573 5.877833 4.761872 3.580780 35 H 6.797572 8.069319 8.395012 7.546217 6.170065 36 H 2.925188 4.245391 5.260721 5.278610 4.282383 37 H 1.084724 2.136002 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875115 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392466 2.145666 1.083807 41 H 8.332244 9.136731 8.770694 7.509960 6.517920 42 H 11.935829 12.948625 12.801991 11.617411 10.484484 43 H 11.011462 12.183002 12.309358 11.289507 10.019147 44 H 7.008680 8.169486 8.490003 7.733581 6.498940 45 H 5.361540 6.453498 6.740567 6.028585 4.845813 46 H 6.427429 7.413058 7.282430 6.126844 4.895357 47 H 6.781950 7.935324 8.076676 7.110704 5.798480 48 H 7.826855 8.927776 8.917593 7.806788 6.524810 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540742 5.471641 6.257527 7.030317 7.084554 33 H 3.038506 3.522559 3.890568 3.874926 3.430512 34 H 3.200154 3.616441 5.002471 5.883955 5.639437 35 H 2.741851 4.021307 4.968895 5.020341 4.064571 36 H 7.287545 8.328408 9.606747 10.007805 9.164812 37 H 8.326306 9.168236 10.531895 11.147182 10.472132 38 H 10.062357 10.680513 12.066664 12.865758 12.364943 39 H 8.198407 8.280145 9.582966 10.695562 10.638785 40 H 5.936277 6.206557 7.557987 8.548068 8.358927 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166664 1.083613 44 H 2.743357 3.986074 4.912567 4.963869 4.030675 45 H 3.457080 4.471201 5.688120 6.112648 5.416166 46 H 3.348607 3.696532 4.803854 5.520244 5.293110 47 H 4.008416 4.732348 5.658979 5.992658 5.437895 48 H 2.668315 3.178564 3.940602 4.284067 3.914608 31 32 33 34 35 31 C 0.000000 32 H 6.387088 0.000000 33 H 2.975621 4.164453 0.000000 34 H 4.435081 4.943904 4.908555 0.000000 35 H 2.795154 7.125467 4.727475 3.521266 0.000000 36 H 7.803591 8.848436 8.522543 5.294950 5.201030 37 H 9.090449 8.495938 9.251819 5.689599 6.804092 38 H 11.009071 9.252726 10.899694 7.070250 8.938485 39 H 9.472686 7.447948 9.512780 5.041734 8.089534 40 H 7.147473 6.504879 7.574949 2.790700 5.628696 41 H 3.371744 5.127927 4.106779 3.184374 4.515700 42 H 3.388299 7.790128 4.636850 6.936791 6.027319 43 H 2.134360 7.878957 3.949428 6.557289 4.532510 44 H 2.796473 5.164343 2.700415 3.627722 2.583757 45 H 4.097985 4.600124 3.801247 2.521760 3.093856 46 H 4.290366 7.312737 6.170790 2.632707 3.062786 47 H 4.443584 8.541665 6.760781 3.904566 2.515624 48 H 3.114265 7.776402 5.645538 3.731961 2.484141 36 37 38 39 40 36 H 0.000000 37 H 2.306195 0.000000 38 H 4.709975 2.464871 0.000000 39 H 6.292939 4.959581 4.301173 0.000000 40 H 4.751887 4.297530 4.959422 2.479881 0.000000 41 H 8.260568 8.870279 10.178164 7.461169 5.546012 42 H 11.070018 12.230283 13.939933 11.681352 9.573549 43 H 9.652063 11.092695 13.090075 11.586806 9.265052 44 H 5.958045 7.006952 8.971758 8.262580 6.071581 45 H 4.827703 5.469892 7.274692 6.601237 4.537754 46 H 5.805239 6.863078 8.440599 6.354956 4.010057 47 H 5.388754 6.970725 8.869193 7.527289 5.132148 48 H 6.710783 8.106396 9.919725 8.072600 5.681671 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479968 5.961039 4.502697 0.000000 45 H 4.552116 7.167961 6.064814 1.778415 0.000000 46 H 3.525014 6.483679 6.129878 4.755635 4.375152 47 H 4.897465 6.913622 6.022620 4.918730 4.847414 48 H 3.518074 5.187044 4.626106 4.443804 4.750879 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361368 0.0722605 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9199653611 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000013 0.000014 -0.000017 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2931. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2912 2776. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1020. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 1106 588. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 -0.000000035 -0.000003468 -0.000001558 2 9 -0.000001021 -0.000001400 -0.000000313 3 9 0.000001241 0.000003468 0.000001210 4 8 0.000000435 0.000001092 0.000000199 5 7 -0.000002114 0.000000682 0.000000897 6 7 -0.000002234 0.000001578 0.000001607 7 7 -0.000003341 0.000001973 0.000001637 8 7 0.000000546 -0.000001021 -0.000000635 9 7 0.000001331 0.000001124 0.000000252 10 6 -0.000003066 0.000002739 0.000002478 11 6 -0.000002975 0.000001991 0.000001642 12 6 -0.000001588 -0.000000150 0.000000344 13 6 -0.000000090 -0.000000269 0.000000086 14 6 0.000000725 -0.000001087 -0.000000718 15 6 0.000002062 -0.000000911 -0.000001117 16 6 0.000000620 -0.000001777 -0.000001107 17 6 0.000000307 -0.000003012 -0.000001346 18 6 0.000000465 -0.000001953 -0.000000696 19 6 0.000000705 0.000000967 -0.000000339 20 6 0.000000552 -0.000001065 -0.000000907 21 6 0.000000080 -0.000001849 -0.000000858 22 6 0.000000239 -0.000001166 -0.000000622 23 6 0.000001212 -0.000000090 -0.000000231 24 6 0.000001380 0.000000730 0.000000075 25 6 0.000001217 0.000000222 -0.000000226 26 6 0.000000105 0.000000478 0.000000165 27 6 0.000000627 0.000001783 0.000000659 28 6 0.000000950 0.000002192 0.000000546 29 6 0.000000247 0.000001477 0.000000637 30 6 -0.000000392 0.000000229 0.000000307 31 6 -0.000000449 -0.000000210 -0.000000068 32 1 -0.000003187 0.000003281 0.000002492 33 1 -0.000002779 0.000000951 0.000001389 34 1 0.000000452 0.000000671 0.000000098 35 1 0.000000278 -0.000001890 -0.000000949 36 1 -0.000000156 -0.000003791 -0.000001698 37 1 -0.000000487 -0.000002759 -0.000001041 38 1 -0.000000200 -0.000001660 -0.000000691 39 1 0.000001942 0.000001709 0.000000141 40 1 0.000001718 0.000000570 -0.000000256 41 1 0.000001083 0.000002391 0.000000750 42 1 0.000000366 0.000001885 0.000000718 43 1 -0.000000742 -0.000000394 0.000000069 44 1 -0.000002050 -0.000000987 0.000000231 45 1 -0.000001680 -0.000000726 0.000000225 46 1 0.000002685 -0.000000170 -0.000000865 47 1 0.000002703 -0.000001779 -0.000001631 48 1 0.000002312 -0.000000595 -0.000000981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003791 RMS 0.000001449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000394 RMS 0.000000076 Search for a local minimum. Step number 247 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 247 DE= -4.27D-11 DEPred=-4.26D-11 R= 1.00D+00 Trust test= 1.00D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04585 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-9.75908903D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21330453D-03 Quartic linear search produced a step of -0.20211. Iteration 1 RMS(Cart)= 0.00000870 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 0.00000 -0.00000 0.00000 0.00000 3.24509 R3 2.55847 0.00000 0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 -0.00000 -0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 -0.00000 -0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 -0.00000 0.00000 -0.00000 0.00000 1.84069 R7 2.54744 0.00000 0.00000 0.00000 0.00000 2.54744 R8 2.54279 0.00000 0.00000 0.00000 0.00000 2.54279 R9 2.73856 0.00000 -0.00000 0.00000 0.00000 2.73856 R10 2.49345 -0.00000 -0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R12 2.49454 -0.00000 -0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 0.00000 -0.00000 0.00000 -0.00000 2.45928 R14 2.61010 0.00000 0.00000 0.00000 0.00000 2.61010 R15 2.18792 0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 0.00000 -0.00000 0.00000 0.00000 2.04213 R17 2.04379 -0.00000 -0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 0.00000 0.00000 0.00000 0.00000 2.92940 R19 2.06227 -0.00000 -0.00000 0.00000 -0.00000 2.06227 R20 2.06263 0.00000 -0.00000 0.00000 0.00000 2.06263 R21 2.94809 -0.00000 -0.00000 -0.00000 -0.00000 2.94809 R22 2.87996 0.00000 0.00000 0.00000 0.00000 2.87996 R23 2.89993 -0.00000 0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 0.00000 0.00000 -0.00000 -0.00000 2.84705 R25 2.06562 -0.00000 0.00000 -0.00000 -0.00000 2.06562 R26 2.06343 0.00000 0.00000 0.00000 0.00000 2.06343 R27 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R28 2.06416 -0.00000 -0.00000 -0.00000 -0.00000 2.06416 R29 2.58320 -0.00000 -0.00000 0.00000 0.00000 2.58320 R30 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R31 2.78605 -0.00000 -0.00000 -0.00000 -0.00000 2.78605 R32 2.71805 -0.00000 -0.00000 -0.00000 -0.00000 2.71805 R33 2.64731 -0.00000 0.00000 -0.00000 0.00000 2.64731 R34 2.64612 -0.00000 -0.00000 -0.00000 -0.00000 2.64612 R35 2.61895 -0.00000 -0.00000 -0.00000 -0.00000 2.61895 R36 2.04983 -0.00000 -0.00000 -0.00000 -0.00000 2.04983 R37 2.64540 -0.00000 0.00000 0.00000 0.00000 2.64540 R38 2.04852 -0.00000 -0.00000 0.00000 -0.00000 2.04852 R39 2.64358 -0.00000 -0.00000 -0.00000 -0.00000 2.64358 R40 2.62105 -0.00000 0.00000 -0.00000 0.00000 2.62105 R41 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63477 -0.00000 -0.00000 -0.00000 -0.00000 2.63477 R44 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R45 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R46 2.04525 0.00000 0.00000 0.00000 0.00000 2.04525 R47 2.61831 0.00000 -0.00000 0.00000 -0.00000 2.61831 R48 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61670 -0.00000 -0.00000 -0.00000 -0.00000 2.61669 R51 2.04773 -0.00000 -0.00000 -0.00000 -0.00000 2.04773 A1 1.56220 0.00000 0.00000 0.00000 0.00000 1.56220 A2 1.87019 -0.00000 -0.00000 -0.00000 -0.00000 1.87019 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11010 -0.00000 -0.00000 -0.00000 -0.00000 2.11010 A5 2.25696 -0.00000 0.00000 -0.00000 0.00000 2.25696 A6 1.79034 -0.00000 -0.00000 -0.00000 -0.00000 1.79034 A7 1.78701 0.00000 0.00000 0.00000 0.00000 1.78701 A8 1.95473 0.00000 0.00000 0.00000 0.00000 1.95473 A9 2.00678 -0.00000 -0.00000 -0.00000 -0.00000 2.00678 A10 2.12408 -0.00000 -0.00000 -0.00000 -0.00000 2.12408 A11 2.15231 0.00000 0.00000 0.00000 0.00000 2.15231 A12 1.92665 -0.00000 -0.00000 -0.00000 -0.00000 1.92665 A13 2.14307 0.00000 0.00000 0.00000 0.00000 2.14307 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94488 -0.00000 -0.00000 0.00000 -0.00000 1.94488 A16 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A17 1.85871 -0.00000 -0.00000 -0.00000 -0.00000 1.85871 A18 1.93203 -0.00000 0.00000 0.00000 0.00000 1.93203 A19 1.91832 0.00000 -0.00000 -0.00000 -0.00000 1.91832 A20 1.90455 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 0.000049 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.280677D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963053 7.943647 6.660935 2 9 0 -2.017625 10.800380 2.891137 3 9 0 2.343923 9.541035 -0.062679 4 8 0 1.107470 8.410669 4.434441 5 7 0 1.136149 11.165376 5.059630 6 7 0 2.178859 10.894582 5.869973 7 7 0 2.712404 12.542392 4.419271 8 7 0 -0.481840 7.355694 6.489843 9 7 0 3.710793 4.230028 12.044752 10 6 0 3.096931 11.744520 5.450720 11 6 0 1.473332 12.143700 4.199517 12 6 0 -0.086394 10.390972 5.135929 13 6 0 -0.045353 9.171866 4.179308 14 6 0 -1.329321 8.305112 4.363562 15 6 0 -1.300530 7.076315 3.444784 16 6 0 -1.461615 7.858341 5.796294 17 6 0 -2.194845 7.254268 8.033334 18 6 0 -0.875560 7.013302 7.768701 19 6 0 2.937358 4.702982 11.324605 20 6 0 0.107869 6.426482 8.697199 21 6 0 -0.142394 6.376797 10.074662 22 6 0 0.779887 5.809673 10.939795 23 6 0 1.975700 5.289842 10.430402 24 6 0 2.242070 5.342110 9.058068 25 6 0 1.310283 5.908309 8.200770 26 6 0 0.057529 9.665802 2.741240 27 6 0 1.171731 9.358330 1.961513 28 6 0 1.260266 9.850204 0.668262 29 6 0 0.278753 10.647982 0.102638 30 6 0 -0.837668 10.960980 0.871642 31 6 0 -0.925918 10.468055 2.162617 32 1 0 4.074885 11.795167 5.907712 33 1 0 0.791933 12.527188 3.452302 34 1 0 0.984176 7.984361 5.301525 35 1 0 -2.195666 8.924071 4.116264 36 1 0 -2.751499 7.048868 8.935537 37 1 0 -1.056078 6.799240 10.478826 38 1 0 0.585244 5.774280 12.005621 39 1 0 3.171133 4.938419 8.671764 40 1 0 1.505858 5.946578 7.135442 41 1 0 1.964089 8.743467 2.368307 42 1 0 0.391089 11.011755 -0.911542 43 1 0 -1.638646 11.581011 0.486658 44 1 0 -0.933316 11.037677 4.900451 45 1 0 -0.173302 10.049976 6.169144 46 1 0 -0.411210 6.478181 3.653668 47 1 0 -2.187145 6.460169 3.608845 48 1 0 -1.280095 7.382853 2.396573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823498 0.000000 3 F 8.713359 5.416095 0.000000 4 O 4.663104 4.225958 4.799024 0.000000 5 N 5.454097 3.844720 5.507745 2.824906 0.000000 6 N 5.981045 5.147118 6.087339 3.062426 1.348047 7 N 7.640964 5.267160 5.406645 4.432514 2.188793 8 N 2.555657 5.212982 7.462988 2.804203 4.379163 9 N 9.344340 12.640134 13.291540 9.064872 10.174467 10 C 7.254975 5.796684 5.984976 4.013145 2.081592 11 C 6.586390 3.962719 5.069330 3.758266 1.345587 12 C 4.073108 2.989374 5.801237 2.416401 1.449184 13 C 4.022432 2.863791 4.882559 1.404818 2.478910 14 C 2.842122 2.977946 5.883183 2.440106 3.839813 15 C 3.722885 3.832677 5.626649 2.925472 5.026485 16 C 1.734703 4.171892 7.186178 2.959715 4.269372 17 C 1.717227 6.248881 9.559035 5.019421 5.935925 18 C 2.539747 6.279880 8.836572 4.123389 5.350304 19 C 8.189419 11.526209 12.386652 8.035534 9.179150 20 C 3.984812 7.573577 9.562209 4.807007 6.061880 21 C 4.697305 8.642200 10.906873 6.124614 7.050937 22 C 6.072239 9.874924 11.722786 7.013710 7.961584 23 C 6.755949 10.156436 11.327532 6.815053 8.004495 24 C 6.293453 9.271934 10.041383 5.664036 7.149895 25 C 4.977459 7.949813 9.085686 4.526387 6.126486 26 C 5.239632 2.369810 3.620101 2.354711 2.964300 27 C 6.417346 3.621561 2.346225 2.649068 3.586782 28 C 7.575190 4.072907 1.343195 4.034812 4.585759 29 C 7.799615 3.615565 2.348954 4.945387 5.057133 30 C 6.865674 2.344451 3.607177 4.793869 4.634326 31 C 5.545937 1.353885 4.062410 3.678136 3.623680 32 H 8.058171 6.870808 6.612330 4.736128 3.122827 33 H 6.738256 3.345203 4.866300 4.243806 2.134601 34 H 4.174957 4.769774 5.748638 0.974051 3.193817 35 H 2.832924 2.247926 6.200974 3.357905 4.124849 36 H 2.453406 7.151726 10.636828 6.083257 6.861640 37 H 4.418429 8.631727 11.410555 6.619081 7.296347 38 H 6.772166 10.728953 12.764218 8.034055 8.809892 39 H 7.120608 9.731466 9.907514 5.854069 7.480886 40 H 4.917785 7.347683 8.089216 3.677753 5.628634 41 H 6.583548 4.512016 2.586519 2.261296 3.714074 42 H 8.832098 4.506323 2.587884 5.988186 6.019436 43 H 7.287398 2.556273 4.508229 5.759966 5.365102 44 H 4.097824 2.295513 6.132935 3.359039 2.079503 45 H 3.530041 3.835357 6.740257 2.708671 2.046900 46 H 4.207511 4.673696 5.548249 2.578857 5.132333 47 H 3.481091 4.402417 6.595635 3.916701 5.940373 48 H 4.618617 3.531010 4.882538 3.302995 5.218964 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470714 6.433685 0.000000 9 N 9.213631 11.324316 7.629219 0.000000 10 C 1.319479 1.359539 5.757531 10.016271 0.000000 11 C 2.201929 1.320056 5.656261 11.365745 2.088284 12 C 2.433889 3.602149 3.346995 10.005384 3.473434 13 C 3.282258 4.361566 2.971122 10.019761 4.255465 14 C 4.613237 5.856039 2.478041 10.050360 5.709916 15 C 5.706738 6.850640 3.165547 10.352496 6.719641 16 C 4.741017 6.423314 1.301393 8.886039 6.000179 17 C 6.087800 8.068879 2.308039 7.753326 7.405076 18 C 5.291406 7.393443 1.381204 6.860457 6.598344 19 C 8.286388 10.449430 6.488661 1.157800 9.171218 20 C 5.678567 7.904975 2.466499 5.386240 6.910546 21 C 6.593786 8.840130 3.731541 4.830830 7.790155 22 C 7.315498 9.569815 4.876906 3.508051 8.409580 23 C 7.228547 9.448593 5.082840 2.596128 8.229050 24 C 6.402959 8.578095 4.250881 3.509153 7.398284 25 C 5.572248 7.763809 2.869477 4.832730 6.694493 26 C 3.974785 4.258982 4.436163 11.377580 4.571686 27 C 4.318615 4.307261 5.220212 11.593879 4.644874 28 C 5.384453 4.840109 6.568737 12.923467 5.462020 29 C 6.077284 5.305165 7.225929 13.985104 6.143818 30 C 5.838421 5.262087 6.684975 13.814218 6.087935 31 C 4.854488 4.757389 5.348727 12.572536 5.350167 32 H 2.099379 2.151779 6.388391 9.748187 1.080648 33 H 3.230186 2.150226 6.131354 12.296049 3.149486 34 H 3.196840 4.953867 1.989101 8.185388 4.315645 35 H 5.108315 6.105180 3.321277 10.944461 6.143882 36 H 6.963880 8.968261 3.350659 7.705472 8.270261 37 H 6.962626 9.159883 4.068338 5.637024 8.184444 38 H 8.148820 10.386763 5.836381 3.486446 9.215154 39 H 6.656614 8.724364 4.893690 3.488568 7.530181 40 H 5.151415 7.234507 2.520585 5.648860 6.243871 41 H 4.115227 4.381583 4.989543 10.819228 4.448698 42 H 7.014186 6.012397 8.301161 14.995926 6.952474 43 H 6.635105 5.943176 7.431671 14.705203 6.862531 44 H 3.262834 3.973283 4.035715 10.906552 4.128597 45 H 2.517047 4.195414 2.730787 9.136781 3.752604 46 H 5.578984 6.864239 2.969664 9.615373 6.578052 47 H 6.621081 7.852122 3.465570 10.532033 7.696644 48 H 6.030018 6.830242 4.170468 11.310908 6.892772 11 12 13 14 15 11 C 0.000000 12 C 2.526196 0.000000 13 C 3.337456 1.550170 0.000000 14 C 4.755685 2.547985 1.560059 0.000000 15 C 5.826004 3.914211 2.550751 1.534577 0.000000 16 C 5.433960 2.956609 2.519085 1.506594 2.483368 17 C 7.215277 4.762293 4.811550 3.914158 4.678276 18 C 6.676627 4.354644 4.269939 3.670101 4.345207 19 C 10.405505 8.932862 8.939953 8.923901 9.256564 20 C 7.401366 5.332689 5.288851 4.937122 5.476654 21 C 8.389582 6.364576 6.525108 6.143603 6.766528 22 C 9.275350 7.444703 7.595363 7.343215 7.880844 23 C 9.276405 7.635785 7.630920 7.538008 7.919851 24 C 8.393933 6.804111 6.610721 6.600954 6.860499 25 C 7.410581 5.606980 5.353569 5.237971 5.549774 26 C 3.204848 2.506216 1.524008 2.531158 3.007448 27 C 3.585792 3.567372 2.536667 3.624138 3.676923 28 C 4.216074 4.697442 3.806866 4.769540 4.686279 29 C 4.522014 5.053059 4.347782 5.121564 5.140125 30 C 4.220699 4.367318 3.843092 4.414620 4.682513 31 C 3.565550 3.090521 2.553927 3.112108 3.645297 32 H 3.131690 4.459109 5.181259 6.615914 7.564963 33 H 1.081526 2.858230 3.533804 4.812072 5.838705 34 H 4.330566 2.639189 1.931183 2.516927 3.080895 35 H 4.882058 2.764154 2.165461 1.093078 2.160175 36 H 8.138575 5.719219 5.869587 4.950120 5.679299 37 H 8.625016 6.510559 6.806970 6.303869 7.043740 38 H 10.114024 8.304072 8.555256 8.274764 8.862244 39 H 8.648676 7.269384 6.960604 7.081617 7.203310 40 H 6.857480 5.126983 4.641924 4.613484 4.772114 41 H 3.893040 3.818178 2.738816 3.875533 3.820463 42 H 5.345603 6.097972 5.430693 6.173528 6.109569 43 H 4.877125 5.043947 4.688095 5.085036 5.399734 44 H 2.739808 1.091309 2.188556 2.812825 4.236296 45 H 3.312781 1.091497 2.178737 2.764246 4.187534 46 H 5.995628 4.196729 2.768770 2.164384 1.091919 47 H 6.786053 4.711301 3.502285 2.170086 1.092080 48 H 5.787714 4.240020 2.811281 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737537 6.609163 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715904 3.024819 2.502026 3.721409 1.400894 22 C 5.973020 4.402658 3.774264 2.455102 2.421011 23 C 6.315638 5.195994 4.264347 1.438329 2.790114 24 C 5.539664 4.938891 3.764966 2.455422 2.420930 25 C 4.155424 3.758399 2.487088 3.722705 1.400266 26 C 3.861097 6.236582 5.760362 10.324590 6.780058 27 C 4.887742 7.254511 6.588929 10.604583 7.422736 28 C 6.137823 8.539377 7.938891 11.952580 8.804188 29 C 6.574854 8.973959 8.562234 12.974735 9.576886 30 C 5.853878 8.177499 7.947013 12.754521 9.093683 31 C 4.505684 6.812043 6.585289 11.493606 7.752664 32 H 6.794398 8.027923 7.129966 8.996432 7.234724 33 H 5.689544 7.596735 7.198248 11.304610 8.074374 34 H 2.498514 4.254643 3.238599 7.131610 3.837382 35 H 2.120639 4.258131 4.328280 9.804372 5.703437 36 H 3.489110 1.079825 2.209506 6.601055 2.936010 37 H 4.817910 2.735739 2.724553 4.588809 2.160536 38 H 6.862119 5.069351 4.649797 2.672808 3.405717 39 H 6.185194 5.879155 4.636419 2.673509 3.405666 40 H 3.775454 4.026347 2.685157 4.598349 2.150295 41 H 4.926459 7.183800 6.342029 9.873603 6.990626 42 H 7.640131 10.040746 9.640468 14.000264 10.650486 43 H 6.487053 8.716788 8.629856 13.627480 9.850507 44 H 3.345118 5.071548 4.942245 9.817344 6.063208 45 H 2.569442 3.921457 3.503303 8.052659 4.427169 46 H 2.756636 4.792196 4.175580 8.556139 5.070436 47 H 2.695591 4.495193 4.396659 9.427682 5.582076 48 H 3.437607 5.711951 5.399998 10.231245 6.522192 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428475 1.398923 0.000000 25 C 2.416863 2.791650 2.407601 1.387000 0.000000 26 C 8.039690 9.088885 9.052714 7.960456 6.744970 27 C 8.742977 9.662093 9.429795 8.224156 7.130930 28 C 10.124840 11.048124 10.798524 9.574743 8.501747 29 C 10.856411 11.878735 11.758062 10.592763 9.439719 30 C 10.305035 11.424542 11.465023 10.395868 9.157472 31 C 8.941631 10.082120 10.177895 9.157440 7.889941 32 H 8.031666 8.485576 8.196375 7.411201 6.896102 33 H 9.086030 10.059210 10.122963 9.227831 8.162487 34 H 5.161033 6.046576 5.877834 4.761870 3.580776 35 H 6.797576 8.069322 8.395014 7.546216 6.170064 36 H 2.925187 4.245391 5.260723 5.278614 4.282386 37 H 1.084723 2.136002 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875115 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332246 9.136733 8.770692 7.509954 6.517914 42 H 11.935834 12.948629 12.801991 11.617406 10.484479 43 H 11.011469 12.183010 12.309361 11.289505 10.019145 44 H 7.008697 8.169502 8.490015 7.733586 6.498943 45 H 5.361555 6.453514 6.740579 6.028590 4.845816 46 H 6.427419 7.413046 7.282418 6.126833 4.895347 47 H 6.781943 7.935316 8.076669 7.110698 5.798476 48 H 7.826850 8.927769 8.917585 7.806779 6.524802 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540748 5.471650 6.257539 7.030330 7.084564 33 H 3.038501 3.522550 3.890560 3.874922 3.430512 34 H 3.200153 3.616441 5.002472 5.883955 5.639437 35 H 2.741851 4.021306 4.968894 5.020341 4.064571 36 H 7.287544 8.328406 9.606746 10.007805 9.164812 37 H 8.326316 9.168243 10.531903 11.147191 10.472143 38 H 10.062365 10.680518 12.066669 12.865765 12.364952 39 H 8.198402 8.280137 9.582957 10.695554 10.638779 40 H 5.936269 6.206547 7.557977 8.548059 8.358919 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166664 1.083613 44 H 2.743357 3.986074 4.912567 4.963868 4.030674 45 H 3.457080 4.471202 5.688122 6.112648 5.416165 46 H 3.348607 3.696532 4.803855 5.520245 5.293112 47 H 4.008414 4.732345 5.658976 5.992656 5.437893 48 H 2.668312 3.178559 3.940598 4.284065 3.914607 31 32 33 34 35 31 C 0.000000 32 H 6.387095 0.000000 33 H 2.975622 4.164453 0.000000 34 H 4.435081 4.943904 4.908550 0.000000 35 H 2.795154 7.125468 4.727478 3.521263 0.000000 36 H 7.803591 8.848423 8.522545 5.294946 5.201031 37 H 9.090460 8.495949 9.251842 5.689603 6.804098 38 H 11.009080 9.252738 10.899713 7.070255 8.938489 39 H 9.472681 7.447935 9.512770 5.041731 8.089532 40 H 7.147466 6.504860 7.574935 2.790692 5.628692 41 H 3.371744 5.127935 4.106768 3.184375 4.515699 42 H 3.388299 7.790142 4.636846 6.936791 6.027318 43 H 2.134360 7.878967 3.949431 6.557289 4.532510 44 H 2.796472 5.164343 2.700419 3.627723 2.583759 45 H 4.097985 4.600123 3.801249 2.521762 3.093855 46 H 4.290368 7.312735 6.170785 2.632701 3.062786 47 H 4.443582 8.541663 6.760779 3.904562 2.515623 48 H 3.114265 7.776402 5.645533 3.731954 2.484142 36 37 38 39 40 36 H 0.000000 37 H 2.306189 0.000000 38 H 4.709973 2.464870 0.000000 39 H 6.292943 4.959580 4.301173 0.000000 40 H 4.751892 4.297530 4.959422 2.479881 0.000000 41 H 8.260566 8.870284 10.178168 7.461160 5.546002 42 H 11.070018 12.230292 13.939940 11.681343 9.573540 43 H 9.652063 11.092707 13.090085 11.586801 9.265045 44 H 5.958046 7.006974 8.971779 8.262581 6.071577 45 H 4.827699 5.469911 7.274711 6.601239 4.537750 46 H 5.805237 6.863069 8.440587 6.354945 4.010050 47 H 5.388757 6.970718 8.869184 7.527284 5.132147 48 H 6.710784 8.106393 9.919718 8.072590 5.681663 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479968 5.961039 4.502696 0.000000 45 H 4.552117 7.167961 6.064813 1.778415 0.000000 46 H 3.525014 6.483681 6.129881 4.755636 4.375150 47 H 4.897462 6.913619 6.022619 4.918731 4.847413 48 H 3.518068 5.187042 4.626107 4.443805 4.750877 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361368 0.0722604 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9199221459 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000019 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 57. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1278 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 57. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2200 1154. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 A.U. after 3 cycles NFock= 3 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 0.000000086 -0.000003354 -0.000001464 2 9 -0.000001090 -0.000001445 -0.000000309 3 9 0.000001277 0.000003455 0.000001175 4 8 0.000000529 0.000001064 0.000000196 5 7 -0.000002377 0.000000828 0.000001120 6 7 -0.000002394 0.000001504 0.000001444 7 7 -0.000003442 0.000002598 0.000002254 8 7 0.000000708 -0.000000999 -0.000000737 9 7 0.000001212 0.000001203 0.000000185 10 6 -0.000002930 0.000002550 0.000001931 11 6 -0.000002545 0.000001337 0.000001421 12 6 -0.000001587 -0.000000157 0.000000419 13 6 0.000000074 -0.000000108 0.000000057 14 6 0.000000689 -0.000001202 -0.000000730 15 6 0.000002097 -0.000000985 -0.000001146 16 6 0.000000324 -0.000001872 -0.000000973 17 6 0.000000099 -0.000003124 -0.000001473 18 6 0.000000284 -0.000001715 -0.000000799 19 6 0.000000999 0.000000787 -0.000000150 20 6 0.000000598 -0.000001098 -0.000000739 21 6 0.000000085 -0.000001852 -0.000000659 22 6 0.000000290 -0.000001162 -0.000000652 23 6 0.000000950 0.000000050 -0.000000188 24 6 0.000001403 0.000000694 -0.000000017 25 6 0.000001394 0.000000106 -0.000000356 26 6 0.000000129 0.000000519 0.000000231 27 6 0.000000674 0.000001765 0.000000579 28 6 0.000000834 0.000002220 0.000000679 29 6 0.000000268 0.000001466 0.000000622 30 6 -0.000000325 0.000000245 0.000000190 31 6 -0.000000413 -0.000000141 -0.000000007 32 1 -0.000003198 0.000003303 0.000002500 33 1 -0.000002861 0.000000981 0.000001358 34 1 0.000000582 0.000000639 0.000000132 35 1 0.000000206 -0.000001865 -0.000000903 36 1 -0.000000083 -0.000003825 -0.000001721 37 1 -0.000000502 -0.000002695 -0.000001075 38 1 -0.000000179 -0.000001620 -0.000000723 39 1 0.000001937 0.000001676 0.000000123 40 1 0.000001670 0.000000574 -0.000000291 41 1 0.000001074 0.000002383 0.000000756 42 1 0.000000353 0.000001880 0.000000747 43 1 -0.000000754 -0.000000386 0.000000065 44 1 -0.000002050 -0.000000994 0.000000232 45 1 -0.000001702 -0.000000696 0.000000225 46 1 0.000002637 -0.000000139 -0.000000906 47 1 0.000002673 -0.000001791 -0.000001615 48 1 0.000002297 -0.000000601 -0.000001009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003825 RMS 0.000001444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000040 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= -2.82D-11 DEPred=-1.28D-11 R= 2.20D+00 Trust test= 2.20D+00 RLast= 3.84D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04586 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-2.25120985D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21330461D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000857 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 -0.00000 0.00000 0.00000 0.00000 3.27811 R2 3.24509 -0.00000 0.00000 0.00000 0.00000 3.24509 R3 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R4 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 -0.00000 0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 0.00000 0.00000 0.00000 0.00000 1.84069 R7 2.54744 -0.00000 0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 0.00000 0.00000 0.00000 0.00000 2.54279 R9 2.73856 -0.00000 0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R11 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 0.00000 0.00000 0.00000 0.00000 2.45928 R14 2.61010 0.00000 0.00000 0.00000 0.00000 2.61010 R15 2.18792 0.00000 0.00000 -0.00000 -0.00000 2.18792 R16 2.04213 -0.00000 0.00000 0.00000 0.00000 2.04213 R17 2.04379 -0.00000 0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 0.00000 0.00000 0.00000 0.00000 2.92940 R19 2.06227 -0.00000 0.00000 -0.00000 -0.00000 2.06227 R20 2.06263 0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.94809 0.00000 0.00000 0.00000 0.00000 2.94809 R22 2.87996 0.00000 0.00000 0.00000 0.00000 2.87996 R23 2.89993 0.00000 0.00000 0.00000 0.00000 2.89993 R24 2.84705 0.00000 0.00000 0.00000 0.00000 2.84705 R25 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 R26 2.06343 -0.00000 0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 -0.00000 0.00000 0.00000 0.00000 2.06373 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58320 -0.00000 0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 0.00000 0.00000 0.00000 0.00000 2.78605 R32 2.71805 -0.00000 0.00000 -0.00000 -0.00000 2.71805 R33 2.64731 0.00000 0.00000 0.00000 0.00000 2.64731 R34 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R35 2.61895 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1.87019 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11010 0.00000 0.00000 0.00000 0.00000 2.11010 A5 2.25696 0.00000 0.00000 -0.00000 -0.00000 2.25695 A6 1.79034 -0.00000 0.00000 -0.00000 -0.00000 1.79034 A7 1.78701 -0.00000 0.00000 -0.00000 -0.00000 1.78701 A8 1.95473 -0.00000 0.00000 -0.00000 -0.00000 1.95473 A9 2.00678 0.00000 0.00000 0.00000 0.00000 2.00678 A10 2.12408 -0.00000 0.00000 -0.00000 -0.00000 2.12408 A11 2.15231 0.00000 0.00000 0.00000 0.00000 2.15231 A12 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.14307 -0.00000 0.00000 -0.00000 -0.00000 2.14307 A14 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94488 0.00000 0.00000 -0.00000 -0.00000 1.94488 A16 1.90357 -0.00000 0.00000 -0.00000 -0.00000 1.90357 A17 1.85871 0.00000 0.00000 0.00000 0.00000 1.85871 A18 1.93203 0.00000 0.00000 -0.00000 -0.00000 1.93203 A19 1.91832 -0.00000 0.00000 0.00000 0.00000 1.91832 A20 1.90455 0.00000 0.00000 -0.00000 -0.00000 1.90455 A21 1.91323 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.02546 D103 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D104 3.13583 -0.00000 0.00000 -0.00000 -0.00000 3.13583 D105 -0.02050 -0.00000 0.00000 -0.00000 -0.00000 -0.02050 D106 3.10838 -0.00000 0.00000 0.00000 0.00000 3.10838 D107 -3.13041 -0.00000 0.00000 -0.00000 -0.00000 -3.13041 D108 -0.00154 -0.00000 0.00000 0.00000 0.00000 -0.00154 D109 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D110 0.00121 -0.00000 0.00000 -0.00000 -0.00000 0.00121 D111 0.00507 0.00000 0.00000 0.00000 0.00000 0.00507 D112 -3.13437 0.00000 0.00000 -0.00000 -0.00000 -3.13437 D113 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D114 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D115 -0.00135 -0.00000 0.00000 0.00000 0.00000 -0.00135 D116 3.13938 0.00000 0.00000 0.00000 0.00000 3.13938 D117 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D119 -3.14066 0.00000 0.00000 -0.00000 -0.00000 -3.14066 D120 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D121 3.13044 0.00000 0.00000 0.00000 0.00000 3.13044 D122 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D123 -0.01003 0.00000 0.00000 0.00000 0.00000 -0.01003 D124 -3.13907 -0.00000 0.00000 -0.00000 -0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-4.418285D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963058 7.943632 6.660929 2 9 0 -2.017622 10.800382 2.891141 3 9 0 2.343925 9.541038 -0.062677 4 8 0 1.107469 8.410662 4.434438 5 7 0 1.136152 11.165371 5.059630 6 7 0 2.178867 10.894574 5.869966 7 7 0 2.712401 12.542396 4.419272 8 7 0 -0.481841 7.355692 6.489841 9 7 0 3.710796 4.230044 12.044758 10 6 0 3.096935 11.744517 5.450713 11 6 0 1.473329 12.143700 4.199520 12 6 0 -0.086390 10.390966 5.135932 13 6 0 -0.045352 9.171862 4.179309 14 6 0 -1.329323 8.305111 4.363562 15 6 0 -1.300538 7.076318 3.444777 16 6 0 -1.461618 7.858335 5.796292 17 6 0 -2.194850 7.254252 8.033329 18 6 0 -0.875563 7.013296 7.768698 19 6 0 2.937361 4.702995 11.324609 20 6 0 0.107868 6.426481 8.697199 21 6 0 -0.142392 6.376805 10.074663 22 6 0 0.779890 5.809686 10.939796 23 6 0 1.975701 5.289850 10.430405 24 6 0 2.242068 5.342108 9.058069 25 6 0 1.310281 5.908303 8.200769 26 6 0 0.057530 9.665802 2.741242 27 6 0 1.171733 9.358330 1.961515 28 6 0 1.260268 9.850207 0.668265 29 6 0 0.278757 10.647987 0.102642 30 6 0 -0.837664 10.960986 0.871646 31 6 0 -0.925915 10.468058 2.162621 32 1 0 4.074890 11.795164 5.907701 33 1 0 0.791925 12.527191 3.452311 34 1 0 0.984177 7.984354 5.301523 35 1 0 -2.195666 8.924074 4.116267 36 1 0 -2.751505 7.048846 8.935529 37 1 0 -1.056074 6.799253 10.478825 38 1 0 0.585250 5.774301 12.005623 39 1 0 3.171129 4.938414 8.671765 40 1 0 1.505853 5.946565 7.135440 41 1 0 1.964090 8.743465 2.368307 42 1 0 0.391093 11.011762 -0.911537 43 1 0 -1.638641 11.581018 0.486664 44 1 0 -0.933313 11.037672 4.900458 45 1 0 -0.173294 10.049968 6.169147 46 1 0 -0.411217 6.478182 3.653654 47 1 0 -2.187152 6.460172 3.608841 48 1 0 -1.280109 7.382861 2.396568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823502 0.000000 3 F 8.713361 5.416095 0.000000 4 O 4.663108 4.225958 4.799022 0.000000 5 N 5.454107 3.844718 5.507740 2.824908 0.000000 6 N 5.981060 5.147115 6.087328 3.062426 1.348047 7 N 7.640974 5.267154 5.406643 4.432523 2.188793 8 N 2.555657 5.212979 7.462988 2.804203 4.379162 9 N 9.344339 12.640127 13.291537 9.064869 10.174456 10 C 7.254989 5.796680 5.984965 4.013150 2.081592 11 C 6.586398 3.962714 5.069331 3.758273 1.345588 12 C 4.073117 2.989376 5.801236 2.416402 1.449184 13 C 4.022436 2.863792 4.882559 1.404818 2.478910 14 C 2.842122 2.977944 5.883184 2.440107 3.839813 15 C 3.722881 3.832672 5.626650 2.925474 5.026486 16 C 1.734703 4.171892 7.186178 2.959716 4.269375 17 C 1.717227 6.248883 9.559036 5.019423 5.935934 18 C 2.539747 6.279879 8.836573 4.123389 5.350306 19 C 8.189418 11.526203 12.386650 8.035530 9.179140 20 C 3.984812 7.573574 9.562209 4.807006 6.061877 21 C 4.697306 8.642193 10.906869 6.124611 7.050928 22 C 6.072239 9.874916 11.722782 7.013706 7.961572 23 C 6.755949 10.156431 11.327530 6.815050 8.004487 24 C 6.293452 9.271932 10.041384 5.664036 7.149892 25 C 4.977459 7.949813 9.085688 4.526387 6.126486 26 C 5.239635 2.369810 3.620101 2.354710 2.964297 27 C 6.417348 3.621561 2.346225 2.649066 3.586778 28 C 7.575192 4.072908 1.343195 4.034811 4.585755 29 C 7.799617 3.615565 2.348954 4.945386 5.057128 30 C 6.865677 2.344451 3.607177 4.793869 4.634321 31 C 5.545940 1.353885 4.062410 3.678136 3.623676 32 H 8.058187 6.870803 6.612317 4.736132 3.122827 33 H 6.738259 3.345196 4.866309 4.243814 2.134601 34 H 4.174962 4.769775 5.748637 0.974051 3.193818 35 H 2.832925 2.247924 6.200976 3.357905 4.124846 36 H 2.453406 7.151729 10.636829 6.083259 6.861650 37 H 4.418429 8.631718 11.410549 6.619076 7.296336 38 H 6.772167 10.728943 12.764212 8.034050 8.809877 39 H 7.120608 9.731466 9.907517 5.854071 7.480885 40 H 4.917784 7.347686 8.089221 3.677757 5.628641 41 H 6.583549 4.512016 2.586519 2.261294 3.714071 42 H 8.832100 4.506323 2.587884 5.988185 6.019430 43 H 7.287401 2.556273 4.508229 5.759966 5.365097 44 H 4.097830 2.295516 6.132937 3.359040 2.079502 45 H 3.530054 3.835361 6.740255 2.708671 2.046901 46 H 4.207510 4.673689 5.548244 2.578858 5.132334 47 H 3.481081 4.402415 6.595638 3.916702 5.940374 48 H 4.618611 3.531002 4.882543 3.303001 5.218965 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470716 6.433687 0.000000 9 N 9.213621 11.324311 7.629219 0.000000 10 C 1.319479 1.359539 5.757535 10.016264 0.000000 11 C 2.201929 1.320056 5.656261 11.365737 2.088283 12 C 2.433889 3.602149 3.346990 10.005371 3.473434 13 C 3.282257 4.361569 2.971120 10.019755 4.255466 14 C 4.613239 5.856041 2.478041 10.050361 5.709918 15 C 5.706740 6.850644 3.165554 10.352507 6.719645 16 C 4.741024 6.423320 1.301393 8.886039 6.000186 17 C 6.087814 8.068889 2.308039 7.753326 7.405090 18 C 5.291412 7.393448 1.381205 6.860457 6.598351 19 C 8.286380 10.449425 6.488661 1.157800 9.171213 20 C 5.678568 7.904977 2.466499 5.386240 6.910550 21 C 6.593781 8.840124 3.731540 4.830830 7.790153 22 C 7.315490 9.569807 4.876905 3.508050 8.409575 23 C 7.228541 9.448590 5.082839 2.596128 8.229047 24 C 6.402958 8.578100 4.250882 3.509153 7.398287 25 C 5.572251 7.763816 2.869479 4.832730 6.694500 26 C 3.974779 4.258980 4.436161 11.377575 4.571681 27 C 4.318606 4.307261 5.220211 11.593875 4.644867 28 C 5.384442 4.840106 6.568737 12.923463 5.462011 29 C 6.077273 5.305158 7.225928 13.985100 6.143807 30 C 5.838413 5.262078 6.684973 13.814213 6.087926 31 C 4.854482 4.757383 5.348725 12.572531 5.350160 32 H 2.099379 2.151779 6.388396 9.748183 1.080648 33 H 3.230186 2.150226 6.131351 12.296040 3.149486 34 H 3.196841 4.953874 1.989102 8.185384 4.315649 35 H 5.108314 6.105177 3.321276 10.944459 6.143880 36 H 6.963897 8.968273 3.350659 7.705471 8.270279 37 H 6.962620 9.159873 4.068336 5.637024 8.184438 38 H 8.148809 10.386750 5.836380 3.486445 9.215144 39 H 6.656614 8.724372 4.893692 3.488568 7.530187 40 H 5.151424 7.234522 2.520588 5.648860 6.243884 41 H 4.115217 4.381587 4.989543 10.819226 4.448694 42 H 7.014175 6.012390 8.301160 14.995922 6.952462 43 H 6.635098 5.943166 7.431669 14.705198 6.862521 44 H 3.262834 3.973280 4.035708 10.906537 4.128596 45 H 2.517048 4.195413 2.730782 9.136765 3.752605 46 H 5.578986 6.864244 2.969675 9.615390 6.578056 47 H 6.621083 7.852125 3.465574 10.532044 7.696647 48 H 6.030020 6.830246 4.170475 11.310922 6.892776 11 12 13 14 15 11 C 0.000000 12 C 2.526196 0.000000 13 C 3.337458 1.550170 0.000000 14 C 4.755684 2.547985 1.560060 0.000000 15 C 5.826005 3.914212 2.550751 1.534577 0.000000 16 C 5.433963 2.956611 2.519086 1.506594 2.483368 17 C 7.215284 4.762298 4.811552 3.914158 4.678275 18 C 6.676629 4.354642 4.269938 3.670101 4.345212 19 C 10.405497 8.932849 8.939947 8.923901 9.256575 20 C 7.401364 5.332682 5.288849 4.937123 5.476662 21 C 8.389573 6.364565 6.525102 6.143602 6.766535 22 C 9.275339 7.444690 7.595356 7.343214 7.880853 23 C 9.276398 7.635774 7.630915 7.538008 7.919861 24 C 8.393933 6.804105 6.610719 6.600956 6.860509 25 C 7.410584 5.606976 5.353569 5.237973 5.549783 26 C 3.204847 2.506216 1.524008 2.531158 3.007447 27 C 3.585793 3.567371 2.536667 3.624138 3.676924 28 C 4.216073 4.697442 3.806866 4.769541 4.686279 29 C 4.522010 5.053059 4.347782 5.121565 5.140123 30 C 4.220693 4.367318 3.843092 4.414620 4.682510 31 C 3.565544 3.090522 2.553928 3.112108 3.645294 32 H 3.131690 4.459109 5.181260 6.615917 7.564967 33 H 1.081526 2.858229 3.533807 4.812071 5.838705 34 H 4.330570 2.639188 1.931183 2.516930 3.080902 35 H 4.882054 2.764152 2.165461 1.093078 2.160175 36 H 8.138583 5.719226 5.869590 4.950120 5.679297 37 H 8.625002 6.510545 6.806962 6.303866 7.043746 38 H 10.114009 8.304056 8.555248 8.274763 8.862253 39 H 8.648680 7.269379 6.960603 7.081620 7.203322 40 H 6.857490 5.126984 4.641927 4.613488 4.772123 41 H 3.893044 3.818177 2.738815 3.875534 3.820466 42 H 5.345598 6.097971 5.430693 6.173528 6.109567 43 H 4.877117 5.043948 4.688095 5.085035 5.399729 44 H 2.739806 1.091309 2.188556 2.812822 4.236294 45 H 3.312780 1.091497 2.178737 2.764248 4.187537 46 H 5.995630 4.196729 2.768769 2.164384 1.091919 47 H 6.786054 4.711301 3.502286 2.170087 1.092080 48 H 5.787715 4.240021 2.811284 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737537 6.609162 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228441 0.000000 21 C 4.715904 3.024821 2.502026 3.721408 1.400894 22 C 5.973020 4.402659 3.774264 2.455102 2.421011 23 C 6.315638 5.195993 4.264347 1.438328 2.790113 24 C 5.539664 4.938890 3.764966 2.455422 2.420930 25 C 4.155425 3.758398 2.487088 3.722705 1.400266 26 C 3.861098 6.236583 5.760362 10.324585 6.780056 27 C 4.887743 7.254512 6.588929 10.604580 7.422734 28 C 6.137824 8.539379 7.938891 11.952577 8.804187 29 C 6.574854 8.973960 8.562234 12.974731 9.576885 30 C 5.853878 8.177501 7.947013 12.754516 9.093681 31 C 4.505685 6.812045 6.585288 11.493601 7.752661 32 H 6.794407 8.027940 7.129976 8.996428 7.234731 33 H 5.689544 7.596738 7.198246 11.304601 8.074370 34 H 2.498517 4.254647 3.238601 7.131606 3.837382 35 H 2.120639 4.258131 4.328279 9.804370 5.703436 36 H 3.489111 1.079825 2.209506 6.601053 2.936009 37 H 4.817908 2.735742 2.724552 4.588809 2.160535 38 H 6.862118 5.069352 4.649797 2.672808 3.405716 39 H 6.185195 5.879153 4.636419 2.673509 3.405666 40 H 3.775456 4.026345 2.685157 4.598349 2.150295 41 H 4.926460 7.183801 6.342029 9.873600 6.990625 42 H 7.640131 10.040747 9.640468 14.000260 10.650484 43 H 6.487053 8.716790 8.629855 13.627474 9.850504 44 H 3.345117 5.071550 4.942240 9.817329 6.063199 45 H 2.569446 3.921465 3.503301 8.052644 4.427161 46 H 2.756639 4.792200 4.175590 8.556156 5.070450 47 H 2.695589 4.495188 4.396661 9.427692 5.582082 48 H 3.437608 5.711950 5.400002 10.231258 6.522200 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428475 1.398923 0.000000 25 C 2.416863 2.791650 2.407601 1.387000 0.000000 26 C 8.039685 9.088879 9.052710 7.960455 6.744970 27 C 8.742973 9.662088 9.429793 8.224156 7.130931 28 C 10.124835 11.048119 10.798522 9.574743 8.501749 29 C 10.856406 11.878729 11.758058 10.592763 9.439720 30 C 10.305029 11.424536 11.465019 10.395867 9.157473 31 C 8.941625 10.082113 10.177891 9.157439 7.889941 32 H 8.031666 8.485573 8.196375 7.411207 6.896112 33 H 9.086019 10.059197 10.122955 9.227831 8.162489 34 H 5.161030 6.046572 5.877831 4.761869 3.580776 35 H 6.797573 8.069319 8.395012 7.546216 6.170065 36 H 2.925189 4.245392 5.260722 5.278611 4.282384 37 H 1.084724 2.136002 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156237 3.408799 3.875634 39 H 3.875115 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332242 9.136729 8.770690 7.509954 6.517915 42 H 11.935829 12.948624 12.801988 11.617406 10.484480 43 H 11.011463 12.183003 12.309356 11.289504 10.019145 44 H 7.008682 8.169486 8.490001 7.733577 6.498937 45 H 5.361542 6.453499 6.740565 6.028581 4.845809 46 H 6.427433 7.413062 7.282435 6.126850 4.895362 47 H 6.781950 7.935325 8.076678 7.110707 5.798483 48 H 7.826857 8.927779 8.917597 7.806792 6.524814 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540743 5.471642 6.257527 7.030317 7.084553 33 H 3.038503 3.522557 3.890566 3.874924 3.430509 34 H 3.200153 3.616441 5.002471 5.883955 5.639437 35 H 2.741851 4.021307 4.968896 5.020342 4.064571 36 H 7.287546 8.328408 9.606748 10.007807 9.164815 37 H 8.326308 9.168237 10.531897 11.147183 10.472134 38 H 10.062357 10.680512 12.066662 12.865757 12.364943 39 H 8.198403 8.280139 9.582960 10.695556 10.638781 40 H 5.936273 6.206551 7.557982 8.548063 8.358923 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166665 1.083613 44 H 2.743358 3.986075 4.912569 4.963870 4.030677 45 H 3.457080 4.471200 5.688120 6.112648 5.416166 46 H 3.348603 3.696528 4.803849 5.520238 5.293104 47 H 4.008415 4.732348 5.658978 5.992657 5.437893 48 H 2.668314 3.178565 3.940602 4.284064 3.914603 31 32 33 34 35 31 C 0.000000 32 H 6.387088 0.000000 33 H 2.975618 4.164453 0.000000 34 H 4.435081 4.943909 4.908555 0.000000 35 H 2.795154 7.125466 4.727471 3.521265 0.000000 36 H 7.803594 8.848443 8.522548 5.294949 5.201031 37 H 9.090452 8.495946 9.251825 5.689599 6.804093 38 H 11.009072 9.252731 10.899696 7.070250 8.938484 39 H 9.472682 7.447944 9.512773 5.041731 8.089533 40 H 7.147470 6.504876 7.574944 2.790696 5.628695 41 H 3.371744 5.127929 4.106777 3.184374 4.515701 42 H 3.388299 7.790127 4.636848 6.936790 6.027319 43 H 2.134360 7.878956 3.949425 6.557289 4.532510 44 H 2.796474 5.164342 2.700415 3.627722 2.583755 45 H 4.097986 4.600124 3.801247 2.521759 3.093855 46 H 4.290362 7.312741 6.170786 2.632708 3.062786 47 H 4.443582 8.541667 6.760778 3.904566 2.515625 48 H 3.114262 7.776406 5.645534 3.731963 2.484140 36 37 38 39 40 36 H 0.000000 37 H 2.306196 0.000000 38 H 4.709976 2.464870 0.000000 39 H 6.292940 4.959580 4.301173 0.000000 40 H 4.751888 4.297530 4.959422 2.479881 0.000000 41 H 8.260567 8.870279 10.178162 7.461162 5.546006 42 H 11.070020 12.230285 13.939932 11.681346 9.573544 43 H 9.652066 11.092698 13.090076 11.586802 9.265049 44 H 5.958049 7.006956 8.971760 8.262575 6.071576 45 H 4.827708 5.469896 7.274693 6.601231 4.537750 46 H 5.805240 6.863081 8.440603 6.354961 4.010063 47 H 5.388751 6.970724 8.869193 7.527292 5.132152 48 H 6.710782 8.106397 9.919727 8.072605 5.681676 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529593 0.000000 44 H 4.479968 5.961041 4.502699 0.000000 45 H 4.552115 7.167961 6.064815 1.778415 0.000000 46 H 3.525011 6.483673 6.129872 4.755634 4.375153 47 H 4.897465 6.913620 6.022618 4.918729 4.847415 48 H 3.518077 5.187041 4.626100 4.443803 4.750880 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361366 0.0722605 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9199357120 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000021 -0.000003 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39945603. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1910. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1630 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1910. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2751 387. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 -0.000000079 -0.000003442 -0.000001598 2 9 -0.000000976 -0.000001387 -0.000000333 3 9 0.000001374 0.000003432 0.000001115 4 8 0.000000526 0.000001028 0.000000348 5 7 -0.000002147 0.000000794 0.000001025 6 7 -0.000002349 0.000001742 0.000001561 7 7 -0.000003138 0.000002288 0.000001889 8 7 0.000000525 -0.000001107 -0.000000670 9 7 0.000001242 0.000001186 0.000000154 10 6 -0.000003003 0.000002559 0.000002274 11 6 -0.000002949 0.000001558 0.000001618 12 6 -0.000001619 -0.000000344 0.000000304 13 6 -0.000000146 -0.000000037 -0.000000008 14 6 0.000000621 -0.000001239 -0.000000742 15 6 0.000002142 -0.000000892 -0.000001119 16 6 0.000000727 -0.000001616 -0.000000863 17 6 0.000000226 -0.000002917 -0.000001350 18 6 0.000000544 -0.000001905 -0.000000976 19 6 0.000001097 0.000000692 0.000000044 20 6 0.000000593 -0.000001130 -0.000000783 21 6 0.000000052 -0.000001777 -0.000000894 22 6 0.000000114 -0.000001146 -0.000000567 23 6 0.000000974 0.000000048 -0.000000292 24 6 0.000001445 0.000000757 -0.000000184 25 6 0.000001195 0.000000197 -0.000000316 26 6 0.000000041 0.000000494 0.000000169 27 6 0.000000647 0.000001797 0.000000639 28 6 0.000000772 0.000002225 0.000000761 29 6 0.000000268 0.000001500 0.000000572 30 6 -0.000000388 0.000000236 0.000000253 31 6 -0.000000436 -0.000000287 0.000000043 32 1 -0.000003185 0.000003316 0.000002488 33 1 -0.000002827 0.000000990 0.000001326 34 1 0.000000503 0.000000654 0.000000111 35 1 0.000000229 -0.000001933 -0.000000927 36 1 -0.000000133 -0.000003801 -0.000001671 37 1 -0.000000496 -0.000002760 -0.000001056 38 1 -0.000000202 -0.000001676 -0.000000661 39 1 0.000001986 0.000001692 0.000000138 40 1 0.000001703 0.000000599 -0.000000211 41 1 0.000001082 0.000002400 0.000000725 42 1 0.000000344 0.000001884 0.000000724 43 1 -0.000000753 -0.000000391 0.000000047 44 1 -0.000002097 -0.000001004 0.000000207 45 1 -0.000001677 -0.000000695 0.000000194 46 1 0.000002643 -0.000000176 -0.000000887 47 1 0.000002675 -0.000001793 -0.000001640 48 1 0.000002308 -0.000000614 -0.000000979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003801 RMS 0.000001444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000227 RMS 0.000000057 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= 6.59D-11 DEPred=-4.42D-12 R=-1.49D+01 Trust test=-1.49D+01 RLast= 4.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04585 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-9.35426494D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21330451D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002732 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 0.00000 0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 0.00000 0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 -0.00000 0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 -0.00000 0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 0.00000 0.00000 0.00000 0.00000 2.54744 R8 2.54279 0.00000 0.00000 0.00000 0.00000 2.54279 R9 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 -0.00000 0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R12 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 -0.00000 0.00000 -0.00000 -0.00000 2.45928 R14 2.61010 -0.00000 0.00000 0.00000 0.00000 2.61010 R15 2.18792 0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 0.00000 0.00000 -0.00000 -0.00000 2.04213 R17 2.04379 -0.00000 0.00000 0.00000 0.00000 2.04379 R18 2.92940 0.00000 0.00000 0.00000 0.00000 2.92940 R19 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 R20 2.06263 -0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.94809 -0.00000 0.00000 -0.00000 -0.00000 2.94808 R22 2.87996 0.00000 0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 -0.00000 0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 -0.00000 0.00000 -0.00000 -0.00000 2.84705 R25 2.06562 -0.00000 0.00000 -0.00000 -0.00000 2.06562 R26 2.06343 0.00000 0.00000 0.00000 0.00000 2.06343 R27 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R28 2.06416 -0.00000 0.00000 -0.00000 -0.00000 2.06416 R29 2.58320 0.00000 0.00000 0.00000 0.00000 2.58320 R30 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R31 2.78605 -0.00000 0.00000 -0.00000 -0.00000 2.78605 R32 2.71805 0.00000 0.00000 0.00000 0.00000 2.71805 R33 2.64731 -0.00000 0.00000 0.00000 0.00000 2.64731 R34 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R35 2.61895 0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R37 2.64540 0.00000 0.00000 0.00000 0.00000 2.64540 R38 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R39 2.64358 0.00000 0.00000 -0.00000 -0.00000 2.64358 R40 2.62105 -0.00000 0.00000 0.00000 0.00000 2.62105 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63477 -0.00000 0.00000 -0.00000 -0.00000 2.63477 R44 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R45 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R46 2.04525 -0.00000 0.00000 -0.00000 -0.00000 2.04525 R47 2.61831 0.00000 0.00000 0.00000 0.00000 2.61831 R48 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61669 -0.00000 0.00000 -0.00000 -0.00000 2.61669 R51 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 A1 1.56221 -0.00000 0.00000 -0.00000 -0.00000 1.56221 A2 1.87019 -0.00000 0.00000 -0.00000 -0.00000 1.87019 A3 1.91396 0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11010 -0.00000 0.00000 -0.00000 -0.00000 2.11010 A5 2.25695 0.00000 0.00000 0.00000 0.00000 2.25696 A6 1.79034 0.00000 0.00000 0.00000 0.00000 1.79034 A7 1.78701 0.00000 0.00000 0.00000 0.00000 1.78701 A8 1.95473 0.00000 0.00000 0.00000 0.00000 1.95474 A9 2.00678 -0.00000 0.00000 -0.00000 -0.00000 2.00678 A10 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A11 2.15231 0.00000 0.00000 0.00000 0.00000 2.15231 A12 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A13 2.14307 0.00000 0.00000 0.00000 0.00000 2.14307 A14 2.21343 0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94488 0.00000 0.00000 0.00000 0.00000 1.94488 A16 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A17 1.85871 -0.00000 0.00000 -0.00000 -0.00000 1.85871 A18 1.93203 -0.00000 0.00000 0.00000 0.00000 1.93203 A19 1.91832 0.00000 0.00000 -0.00000 -0.00000 1.91832 A20 1.90455 0.00000 0.00000 -0.00000 -0.00000 1.90455 A21 1.91323 0.00000 0.00000 -0.00000 -0.00000 1.91323 A22 1.93146 -0.00000 0.00000 -0.00000 -0.00000 1.93146 A23 1.86668 0.00000 0.00000 0.00000 0.00000 1.86668 A24 1.92012 0.00000 0.00000 -0.00000 -0.00000 1.92012 A25 1.90626 -0.00000 0.00000 0.00000 0.00000 1.90626 A26 1.92525 -0.00000 0.00000 0.00000 0.00000 1.92525 A27 1.93770 0.00000 0.00000 -0.00000 -0.00000 1.93770 A28 1.92767 0.00000 0.00000 -0.00000 -0.00000 1.92767 A29 1.88702 -0.00000 0.00000 -0.00000 -0.00000 1.88702 A30 1.91087 -0.00000 0.00000 0.00000 0.00000 1.91087 A31 1.91011 0.00000 0.00000 0.00000 0.00000 1.91011 A32 1.88964 0.00000 0.00000 0.00000 0.00000 1.88964 A33 1.91705 -0.00000 0.00000 -0.00000 -0.00000 1.91705 A34 1.92474 0.00000 0.00000 -0.00000 -0.00000 1.92474 A35 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A36 1.90015 -0.00000 0.00000 -0.00000 -0.00000 1.90015 A37 1.89871 0.00000 0.00000 0.00000 0.00000 1.89871 A38 1.89408 -0.00000 0.00000 0.00000 0.00000 1.89408 A39 1.98777 0.00000 0.00000 -0.00000 -0.00000 1.98777 A40 2.13580 0.00000 0.00000 0.00000 0.00000 2.13580 A41 2.15943 -0.00000 0.00000 -0.00000 -0.00000 2.15943 A42 1.92602 0.00000 0.00000 0.00000 0.00000 1.92602 A43 2.11004 -0.00000 0.00000 -0.00000 -0.00000 2.11003 A44 2.24687 0.00000 0.00000 0.00000 0.00000 2.24687 A45 1.99397 -0.00000 0.00000 -0.00000 -0.00000 1.99397 A46 2.08477 0.00000 0.00000 -0.00000 -0.00000 2.08477 A47 2.20435 0.00000 0.00000 0.00000 0.00000 2.20435 A48 2.11087 0.00000 0.00000 0.00000 0.00000 2.11087 A49 2.09071 -0.00000 0.00000 0.00000 0.00000 2.09072 A50 2.08160 0.00000 0.00000 -0.00000 -0.00000 2.08159 A51 2.10532 0.00000 0.00000 0.00000 0.00000 2.10532 A52 2.09789 0.00000 0.00000 0.00000 0.00000 2.09789 A53 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A54 2.08665 -0.00000 0.00000 0.00000 0.00000 2.08665 A55 2.10323 0.00000 0.00000 -0.00000 -0.00000 2.10323 A56 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A57 2.09026 0.00000 0.00000 0.00000 0.00000 2.09026 A58 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A59 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A60 2.08711 -0.00000 0.00000 0.00000 0.00000 2.08712 A61 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A62 2.10304 -0.00000 0.00000 -0.00000 -0.00000 2.10304 A63 2.10460 0.00000 0.00000 0.00000 0.00000 2.10460 A64 2.08331 0.00000 0.00000 0.00000 0.00000 2.08331 A65 2.09525 -0.00000 0.00000 -0.00000 -0.00000 2.09525 A66 2.10619 0.00000 0.00000 0.00000 0.00000 2.10619 A67 2.12969 -0.00000 0.00000 -0.00000 -0.00000 2.12969 A68 2.04686 -0.00000 0.00000 0.00000 0.00000 2.04686 A69 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A70 2.09456 0.00000 0.00000 0.00000 0.00000 2.09456 A71 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A72 2.06855 -0.00000 0.00000 -0.00000 -0.00000 2.06855 A73 2.07361 0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.14102 -0.00000 0.00000 -0.00000 -0.00000 2.14102 A75 2.06273 -0.00000 0.00000 0.00000 0.00000 2.06273 A76 2.09680 0.00000 0.00000 0.00000 0.00000 2.09680 A77 2.12366 0.00000 0.00000 -0.00000 -0.00000 2.12366 A78 2.07872 -0.00000 0.00000 -0.00000 -0.00000 2.07872 A79 2.12408 -0.00000 0.00000 -0.00000 -0.00000 2.12408 A80 2.08038 0.00000 0.00000 0.00000 0.00000 2.08038 A81 2.07886 -0.00000 0.00000 -0.00000 -0.00000 2.07886 A82 2.05521 -0.00000 0.00000 0.00000 0.00000 2.05521 A83 2.14905 0.00000 0.00000 0.00000 0.00000 2.14905 A84 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A85 3.14239 0.00000 0.00000 -0.00000 -0.00000 3.14239 D1 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D2 3.12118 -0.00000 0.00000 0.00000 0.00000 3.12118 D3 0.00725 -0.00000 0.00000 -0.00001 -0.00001 0.00725 D4 -3.11190 0.00000 0.00000 -0.00000 -0.00000 -3.11191 D5 1.22208 0.00000 0.00000 0.00001 0.00001 1.22209 D6 -0.89884 -0.00000 0.00000 0.00001 0.00001 -0.89882 D7 -2.99643 0.00000 0.00000 0.00001 0.00001 -2.99642 D8 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00661 D9 3.08373 -0.00000 0.00000 -0.00000 -0.00000 3.08372 D10 -0.00806 0.00000 0.00000 0.00001 0.00001 -0.00805 D11 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 D12 -3.07813 0.00000 0.00000 0.00001 0.00001 -3.07813 D13 0.07135 -0.00000 0.00000 0.00000 0.00000 0.07135 D14 -1.57686 -0.00000 0.00000 -0.00002 -0.00002 -1.57687 D15 2.56817 -0.00000 0.00000 -0.00002 -0.00002 2.56815 D16 0.51505 -0.00000 0.00000 -0.00002 -0.00002 0.51503 D17 1.48623 -0.00000 0.00000 -0.00002 -0.00002 1.48621 D18 -0.65192 -0.00000 0.00000 -0.00002 -0.00002 -0.65194 D19 -2.70505 -0.00000 0.00000 -0.00002 -0.00002 -2.70507 D20 -0.00326 -0.00000 0.00000 -0.00000 -0.00000 -0.00326 D21 3.13163 0.00000 0.00000 0.00000 0.00000 3.13163 D22 -0.00135 0.00000 0.00000 0.00001 0.00001 -0.00135 D23 -3.13612 0.00000 0.00000 0.00000 0.00000 -3.13612 D24 0.00557 -0.00000 0.00000 -0.00001 -0.00001 0.00556 D25 3.13887 -0.00000 0.00000 -0.00000 -0.00000 3.13887 D26 -0.00653 0.00000 0.00000 -0.00000 -0.00000 -0.00653 D27 -3.12783 0.00000 0.00000 0.00000 0.00000 -3.12783 D28 0.01247 -0.00000 0.00000 -0.00000 -0.00000 0.01246 D29 3.14082 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.02546 D103 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D104 3.13583 -0.00000 0.00000 -0.00000 -0.00000 3.13583 D105 -0.02050 0.00000 0.00000 0.00000 0.00000 -0.02050 D106 3.10838 0.00000 0.00000 -0.00000 -0.00000 3.10838 D107 -3.13041 0.00000 0.00000 0.00000 0.00000 -3.13041 D108 -0.00154 0.00000 0.00000 -0.00000 -0.00000 -0.00154 D109 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14065 D110 0.00121 -0.00000 0.00000 0.00000 0.00000 0.00121 D111 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D112 -3.13437 -0.00000 0.00000 0.00000 0.00000 -3.13437 D113 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D114 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D115 -0.00135 0.00000 0.00000 -0.00000 -0.00000 -0.00135 D116 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D117 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D118 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 D119 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D120 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D121 3.13044 -0.00000 0.00000 -0.00000 -0.00000 3.13044 D122 0.00140 -0.00000 0.00000 0.00000 0.00000 0.00140 D123 -0.01003 -0.00000 0.00000 -0.00000 -0.00000 -0.01003 D124 -3.13907 -0.00000 0.00000 0.00000 0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.166668D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963051 7.943665 6.660944 2 9 0 -2.017630 10.800376 2.891125 3 9 0 2.343924 9.541021 -0.062678 4 8 0 1.107465 8.410678 4.434446 5 7 0 1.136146 11.165379 5.059634 6 7 0 2.178839 10.894592 5.870001 7 7 0 2.712423 12.542372 4.419280 8 7 0 -0.481842 7.355698 6.489843 9 7 0 3.710800 4.230014 12.044736 10 6 0 3.096925 11.744516 5.450750 11 6 0 1.473352 12.143687 4.199510 12 6 0 -0.086402 10.390983 5.135922 13 6 0 -0.045358 9.171872 4.179308 14 6 0 -1.329326 8.305118 4.363565 15 6 0 -1.300535 7.076319 3.444789 16 6 0 -1.461617 7.858350 5.796298 17 6 0 -2.194840 7.254288 8.033343 18 6 0 -0.875558 7.013312 7.768704 19 6 0 2.937364 4.702973 11.324593 20 6 0 0.107872 6.426487 8.697199 21 6 0 -0.142400 6.376772 10.074659 22 6 0 0.779882 5.809645 10.939788 23 6 0 1.975705 5.289838 10.430394 24 6 0 2.242084 5.342134 9.058063 25 6 0 1.310297 5.908338 8.200768 26 6 0 0.057525 9.665800 2.741237 27 6 0 1.171729 9.358326 1.961514 28 6 0 1.260266 9.850193 0.668260 29 6 0 0.278753 10.647966 0.102630 30 6 0 -0.837670 10.960968 0.871631 31 6 0 -0.925922 10.468049 2.162609 32 1 0 4.074870 11.795164 5.907760 33 1 0 0.791969 12.527167 3.452277 34 1 0 0.984167 7.984370 5.301531 35 1 0 -2.195671 8.924076 4.116267 36 1 0 -2.751492 7.048896 8.935549 37 1 0 -1.056093 6.799195 10.478824 38 1 0 0.585231 5.774229 12.005611 39 1 0 3.171154 4.938462 8.671757 40 1 0 1.505879 5.946628 7.135442 41 1 0 1.964088 8.743466 2.368312 42 1 0 0.391090 11.011735 -0.911551 43 1 0 -1.638648 11.580995 0.486642 44 1 0 -0.933319 11.037692 4.900434 45 1 0 -0.173322 10.049991 6.169138 46 1 0 -0.411211 6.478189 3.653669 47 1 0 -2.187146 6.460169 3.608857 48 1 0 -1.280108 7.382855 2.396577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823501 0.000000 3 F 8.713359 5.416095 0.000000 4 O 4.663099 4.225958 4.799024 0.000000 5 N 5.454086 3.844732 5.507753 2.824899 0.000000 6 N 5.981019 5.147129 6.087371 3.062431 1.348047 7 N 7.640954 5.267183 5.406648 4.432496 2.188793 8 N 2.555656 5.212986 7.462983 2.804200 4.379161 9 N 9.344341 12.640141 13.291524 9.064867 10.174467 10 C 7.254953 5.796702 5.985005 4.013140 2.081592 11 C 6.586388 3.962740 5.069321 3.758247 1.345588 12 C 4.073102 2.989374 5.801238 2.416401 1.449184 13 C 4.022430 2.863791 4.882560 1.404818 2.478910 14 C 2.842122 2.977945 5.883184 2.440106 3.839812 15 C 3.722890 3.832672 5.626648 2.925475 5.026485 16 C 1.734703 4.171894 7.186176 2.959711 4.269366 17 C 1.717227 6.248885 9.559032 5.019414 5.935912 18 C 2.539747 6.279886 8.836567 4.123383 5.350297 19 C 8.189420 11.526217 12.386639 8.035529 9.179150 20 C 3.984813 7.573583 9.562201 4.807001 6.061875 21 C 4.697305 8.642218 10.906873 6.124617 7.050951 22 C 6.072239 9.874940 11.722783 7.013712 7.961597 23 C 6.755950 10.156443 11.327520 6.815048 8.004493 24 C 6.293455 9.271930 10.041361 5.664023 7.149875 25 C 4.977461 7.949808 9.085666 4.526370 6.126462 26 C 5.239631 2.369810 3.620101 2.354711 2.964308 27 C 6.417345 3.621561 2.346225 2.649068 3.586789 28 C 7.575191 4.072907 1.343195 4.034812 4.585769 29 C 7.799617 3.615565 2.348954 4.945388 5.057146 30 C 6.865676 2.344451 3.607177 4.793870 4.634340 31 C 5.545939 1.353885 4.062410 3.678136 3.623692 32 H 8.058143 6.870826 6.612372 4.736126 3.122827 33 H 6.738265 3.345227 4.866265 4.243781 2.134601 34 H 4.174948 4.769773 5.748638 0.974051 3.193811 35 H 2.832924 2.247927 6.200978 3.357905 4.124850 36 H 2.453405 7.151728 10.636825 6.083250 6.861624 37 H 4.418428 8.631755 11.410565 6.619091 7.296376 38 H 6.772165 10.728975 12.764221 8.034061 8.809915 39 H 7.120610 9.731456 9.907483 5.854050 7.480855 40 H 4.917788 7.347667 8.089185 3.677724 5.628591 41 H 6.583545 4.512016 2.586519 2.261297 3.714076 42 H 8.832100 4.506323 2.587884 5.988187 6.019449 43 H 7.287402 2.556273 4.508229 5.759966 5.365116 44 H 4.097830 2.295511 6.132929 3.359039 2.079503 45 H 3.530024 3.835351 6.740260 2.708675 2.046900 46 H 4.207519 4.673688 5.548238 2.578857 5.132329 47 H 3.481095 4.402417 6.595636 3.916701 5.940372 48 H 4.618618 3.531001 4.882543 3.303005 5.218969 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470704 6.433673 0.000000 9 N 9.213623 11.324294 7.629219 0.000000 10 C 1.319479 1.359539 5.757517 10.016248 0.000000 11 C 2.201929 1.320056 5.656257 11.365736 2.088284 12 C 2.433889 3.602149 3.347003 10.005398 3.473433 13 C 3.282265 4.361562 2.971124 10.019763 4.255468 14 C 4.613236 5.856037 2.478040 10.050359 5.709915 15 C 5.706742 6.850636 3.165544 10.352489 6.719643 16 C 4.741004 6.423306 1.301393 8.886040 6.000166 17 C 6.087769 8.068862 2.308038 7.753328 7.405046 18 C 5.291384 7.393427 1.381205 6.860457 6.598320 19 C 8.286379 10.449408 6.488661 1.157800 9.171195 20 C 5.678548 7.904956 2.466499 5.386241 6.910521 21 C 6.593784 8.840133 3.731544 4.830830 7.790149 22 C 7.315497 9.569815 4.876908 3.508051 8.409573 23 C 7.228535 9.448572 5.082840 2.596128 8.229025 24 C 6.402931 8.578051 4.250878 3.509153 7.398240 25 C 5.572214 7.763764 2.869473 4.832730 6.694446 26 C 3.974804 4.258988 4.436162 11.377578 4.571704 27 C 4.318641 4.307262 5.220209 11.593870 4.644895 28 C 5.384483 4.840118 6.568734 12.923457 5.462050 29 C 6.077312 5.305186 7.225927 13.985098 6.143851 30 C 5.838446 5.262112 6.684975 13.814218 6.087966 31 C 4.854507 4.757409 5.348728 12.572538 5.350190 32 H 2.099379 2.151779 6.388372 9.748154 1.080648 33 H 3.230187 2.150226 6.131353 12.296043 3.149486 34 H 3.196841 4.953849 1.989094 8.185385 4.315636 35 H 5.108312 6.105184 3.321277 10.944462 6.143883 36 H 6.963844 8.968241 3.350659 7.705476 8.270226 37 H 6.962637 9.159906 4.068345 5.637024 8.184454 38 H 8.148829 10.386777 5.836385 3.486447 9.215158 39 H 6.656576 8.724302 4.893686 3.488567 7.530124 40 H 5.151365 7.234440 2.520577 5.648859 6.243806 41 H 4.115251 4.381572 4.989538 10.819216 4.448713 42 H 7.014216 6.012421 8.301159 14.995919 6.952510 43 H 6.635128 5.943207 7.431673 14.705205 6.862562 44 H 3.262831 3.973287 4.035731 10.906575 4.128597 45 H 2.517041 4.195414 2.730796 9.136804 3.752601 46 H 5.578987 6.864224 2.969663 9.615367 6.578048 47 H 6.621080 7.852119 3.465561 10.532018 7.696642 48 H 6.030032 6.830246 4.170467 11.310904 6.892785 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337450 1.550170 0.000000 14 C 4.755684 2.547985 1.560059 0.000000 15 C 5.826000 3.914211 2.550751 1.534577 0.000000 16 C 5.433957 2.956610 2.519084 1.506594 2.483368 17 C 7.215271 4.762291 4.811548 3.914158 4.678278 18 C 6.676621 4.354649 4.269939 3.670101 4.345206 19 C 10.405496 8.932875 8.939954 8.923900 9.256558 20 C 7.401359 5.332697 5.288852 4.937122 5.476651 21 C 8.389596 6.364601 6.525118 6.143607 6.766522 22 C 9.275361 7.444727 7.595372 7.343218 7.880838 23 C 9.276396 7.635798 7.630922 7.538008 7.919845 24 C 8.393903 6.804110 6.610713 6.600951 6.860495 25 C 7.410548 5.606974 5.353559 5.237966 5.549772 26 C 3.204848 2.506217 1.524008 2.531158 3.007445 27 C 3.585784 3.567372 2.536667 3.624138 3.676922 28 C 4.216070 4.697443 3.806866 4.769541 4.686277 29 C 4.522021 5.053059 4.347782 5.121565 5.140121 30 C 4.220715 4.367318 3.843091 4.414620 4.682508 31 C 3.565564 3.090522 2.553927 3.112108 3.645292 32 H 3.131690 4.459109 5.181264 6.615912 7.564966 33 H 1.081526 2.858231 3.533794 4.812072 5.838697 34 H 4.330551 2.639191 1.931183 2.516924 3.080895 35 H 4.882064 2.764150 2.165461 1.093078 2.160176 36 H 8.138566 5.719214 5.869584 4.950120 5.679302 37 H 8.625049 6.510595 6.806988 6.303876 7.043735 38 H 10.114048 8.304104 8.555270 8.274769 8.862237 39 H 8.648629 7.269373 6.960590 7.081611 7.203307 40 H 6.857426 5.126961 4.641903 4.613476 4.772115 41 H 3.893021 3.818179 2.738816 3.875533 3.820464 42 H 5.345611 6.097972 5.430693 6.173529 6.109566 43 H 4.877146 5.043947 4.688095 5.085036 5.399728 44 H 2.739814 1.091309 2.188556 2.812830 4.236299 45 H 3.312783 1.091497 2.178736 2.764240 4.187531 46 H 5.995614 4.196729 2.768767 2.164384 1.091919 47 H 6.786051 4.711300 3.502285 2.170086 1.092080 48 H 5.787714 4.240021 2.811284 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737537 6.609164 5.702665 0.000000 20 C 3.595658 2.535438 1.474314 4.228442 0.000000 21 C 4.715907 3.024817 2.502026 3.721409 1.400894 22 C 5.973022 4.402656 3.774264 2.455102 2.421011 23 C 6.315638 5.195995 4.264347 1.438328 2.790114 24 C 5.539662 4.938894 3.764966 2.455422 2.420930 25 C 4.155422 3.758403 2.487088 3.722705 1.400266 26 C 3.861097 6.236580 5.760362 10.324588 6.780057 27 C 4.887741 7.254508 6.588925 10.604576 7.422730 28 C 6.137822 8.539375 7.938888 11.952571 8.804183 29 C 6.574854 8.973959 8.562233 12.974730 9.576884 30 C 5.853879 8.177501 7.947015 12.754521 9.093684 31 C 4.505685 6.812044 6.585291 11.493608 7.752666 32 H 6.794382 8.027885 7.129935 8.996398 7.234690 33 H 5.689547 7.596740 7.198249 11.304605 8.074373 34 H 2.498507 4.254634 3.238592 7.131607 3.837376 35 H 2.120639 4.258131 4.328281 9.804372 5.703437 36 H 3.489110 1.079825 2.209507 6.601058 2.936012 37 H 4.817916 2.735732 2.724553 4.588809 2.160536 38 H 6.862122 5.069347 4.649797 2.672808 3.405717 39 H 6.185190 5.879160 4.636419 2.673509 3.405666 40 H 3.775450 4.026354 2.685158 4.598349 2.150295 41 H 4.926457 7.183795 6.342023 9.873592 6.990618 42 H 7.640131 10.040746 9.640467 14.000257 10.650483 43 H 6.487055 8.716791 8.629859 13.627482 9.850509 44 H 3.345129 5.071558 4.942261 9.817365 6.063226 45 H 2.569437 3.921448 3.503308 8.052682 4.427182 46 H 2.756639 4.792204 4.175582 8.556133 5.070435 47 H 2.695589 4.495193 4.396653 9.427668 5.582066 48 H 3.437607 5.711952 5.399997 10.231242 6.522190 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791004 2.428474 1.398923 0.000000 25 C 2.416862 2.791649 2.407601 1.387000 0.000000 26 C 8.039699 9.088893 9.052713 7.960445 6.744957 27 C 8.742982 9.662095 9.429789 8.224139 7.130913 28 C 10.124844 11.048126 10.798517 9.574725 8.501730 29 C 10.856419 11.878740 11.758057 10.592748 9.439704 30 C 10.305047 11.424552 11.465023 10.395857 9.157461 31 C 8.941644 10.082131 10.177897 9.157432 7.889931 32 H 8.031649 8.485558 8.196340 7.411148 6.896048 33 H 9.086053 10.059228 10.122959 9.227804 8.162459 34 H 5.161035 6.046578 5.877831 4.761859 3.580761 35 H 6.797582 8.069327 8.395015 7.546212 6.170060 36 H 2.925181 4.245388 5.260726 5.278621 4.282394 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875633 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332246 9.136731 8.770682 7.509934 6.517894 42 H 11.935841 12.948634 12.801986 11.617390 10.484463 43 H 11.011484 12.183022 12.309363 11.289496 10.019135 44 H 7.008732 8.169537 8.490036 7.733591 6.498945 45 H 5.361584 6.453544 6.740600 6.028597 4.845816 46 H 6.427415 7.413041 7.282414 6.126832 4.895348 47 H 6.781927 7.935299 8.076656 7.110691 5.798472 48 H 7.826847 8.927766 8.917582 7.806778 6.524802 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540769 5.471679 6.257577 7.030370 7.084599 33 H 3.038488 3.522520 3.890532 3.874909 3.430516 34 H 3.200153 3.616441 5.002472 5.883955 5.639436 35 H 2.741853 4.021308 4.968897 5.020344 4.064574 36 H 7.287542 8.328403 9.606744 10.007804 9.164813 37 H 8.326334 9.168256 10.531917 11.147209 10.472165 38 H 10.062377 10.680526 12.066677 12.865777 12.364968 39 H 8.198383 8.280112 9.582931 10.695530 10.638760 40 H 5.936246 6.206519 7.557949 8.548033 8.358897 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166665 1.083613 44 H 2.743354 3.986069 4.912561 4.963862 4.030669 45 H 3.457080 4.471204 5.688124 6.112648 5.416163 46 H 3.348598 3.696522 4.803843 5.520233 5.293100 47 H 4.008414 4.732346 5.658977 5.992657 5.437893 48 H 2.668313 3.178565 3.940601 4.284063 3.914601 31 32 33 34 35 31 C 0.000000 32 H 6.387121 0.000000 33 H 2.975627 4.164453 0.000000 34 H 4.435080 4.943897 4.908532 0.000000 35 H 2.795156 7.125467 4.727488 3.521260 0.000000 36 H 7.803591 8.848378 8.522549 5.294936 5.201030 37 H 9.090483 8.495947 9.251885 5.689611 6.804109 38 H 11.009098 9.252731 10.899745 7.070260 8.938496 39 H 9.472665 7.447868 9.512725 5.041715 8.089525 40 H 7.147446 6.504790 7.574884 2.790664 5.628684 41 H 3.371744 5.127959 4.106731 3.184375 4.515701 42 H 3.388299 7.790186 4.636834 6.936791 6.027321 43 H 2.134360 7.879003 3.949447 6.557288 4.532513 44 H 2.796468 5.164342 2.700428 3.627727 2.583761 45 H 4.097982 4.600118 3.801253 2.521768 3.093842 46 H 4.290358 7.312734 6.170765 2.632700 3.062786 47 H 4.443582 8.541661 6.760777 3.904556 2.515626 48 H 3.114259 7.776418 5.645525 3.731959 2.484140 36 37 38 39 40 36 H 0.000000 37 H 2.306172 0.000000 38 H 4.709966 2.464869 0.000000 39 H 6.292953 4.959580 4.301173 0.000000 40 H 4.751903 4.297531 4.959421 2.479880 0.000000 41 H 8.260561 8.870293 10.178171 7.461132 5.545970 42 H 11.070018 12.230310 13.939951 11.681318 9.573514 43 H 9.652066 11.092732 13.090104 11.586784 9.265025 44 H 5.958053 7.007023 8.971821 8.262577 6.071563 45 H 4.827687 5.469950 7.274748 6.601239 4.537736 46 H 5.805246 6.863065 8.440581 6.354944 4.010055 47 H 5.388760 6.970701 8.869164 7.527279 5.132150 48 H 6.710786 8.106390 9.919713 8.072588 5.681665 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479964 5.961032 4.502691 0.000000 45 H 4.552122 7.167962 6.064810 1.778415 0.000000 46 H 3.525005 6.483668 6.129869 4.755637 4.375151 47 H 4.897462 6.913620 6.022619 4.918736 4.847406 48 H 3.518077 5.187040 4.626098 4.443804 4.750874 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361365 0.0722605 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9201066492 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000049 0.000003 0.000002 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 181. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2022 1023. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 181. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2082 342. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000218 -0.000003161 -0.000001375 2 9 -0.000001070 -0.000001484 -0.000000358 3 9 0.000001319 0.000003428 0.000001145 4 8 0.000000635 0.000001139 -0.000000019 5 7 -0.000002404 0.000001114 0.000001090 6 7 -0.000002249 0.000001274 0.000001452 7 7 -0.000003726 0.000002938 0.000002655 8 7 0.000000923 -0.000000973 -0.000000475 9 7 0.000001183 0.000001228 0.000000225 10 6 -0.000002877 0.000002368 0.000001623 11 6 -0.000002378 0.000001105 0.000001146 12 6 -0.000001692 -0.000000235 0.000000484 13 6 0.000000122 -0.000000064 0.000000089 14 6 0.000000679 -0.000001242 -0.000000790 15 6 0.000002122 -0.000000971 -0.000001123 16 6 -0.000000027 -0.000001904 -0.000001166 17 6 0.000000049 -0.000003404 -0.000001688 18 6 0.000000170 -0.000001573 -0.000000588 19 6 0.000000985 0.000000802 -0.000000287 20 6 0.000000580 -0.000001109 -0.000000651 21 6 0.000000099 -0.000001743 -0.000000730 22 6 0.000000458 -0.000001210 -0.000000696 23 6 0.000000879 0.000000092 -0.000000154 24 6 0.000001417 0.000000642 0.000000088 25 6 0.000001355 -0.000000014 -0.000000327 26 6 0.000000100 0.000000606 0.000000337 27 6 0.000000811 0.000001715 0.000000476 28 6 0.000000732 0.000002262 0.000000749 29 6 0.000000256 0.000001463 0.000000641 30 6 -0.000000266 0.000000225 0.000000187 31 6 -0.000000517 0.000000036 -0.000000050 32 1 -0.000003207 0.000003298 0.000002493 33 1 -0.000002866 0.000000950 0.000001412 34 1 0.000000612 0.000000550 0.000000267 35 1 0.000000140 -0.000001883 -0.000000893 36 1 -0.000000016 -0.000003870 -0.000001789 37 1 -0.000000483 -0.000002661 -0.000001081 38 1 -0.000000170 -0.000001591 -0.000000722 39 1 0.000001908 0.000001670 0.000000131 40 1 0.000001657 0.000000573 -0.000000340 41 1 0.000001086 0.000002347 0.000000770 42 1 0.000000347 0.000001875 0.000000766 43 1 -0.000000732 -0.000000394 0.000000079 44 1 -0.000002074 -0.000001025 0.000000215 45 1 -0.000001678 -0.000000644 0.000000319 46 1 0.000002638 -0.000000155 -0.000000887 47 1 0.000002648 -0.000001796 -0.000001636 48 1 0.000002302 -0.000000593 -0.000001014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003870 RMS 0.000001449 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 0.000000115 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= -1.86D-11 DEPred=-3.17D-11 R= 5.89D-01 Trust test= 5.89D-01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04586 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-2.94180746D-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: 0.36991 0.63009 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001716 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 -0.00000 0.00000 -0.00000 0.00000 3.27811 R2 3.24509 -0.00000 0.00000 -0.00000 0.00000 3.24509 R3 2.55847 -0.00000 0.00000 -0.00000 0.00000 2.55847 R4 2.53827 -0.00000 0.00000 -0.00000 0.00000 2.53827 R5 2.65472 0.00000 0.00000 -0.00000 0.00000 2.65472 R6 1.84069 0.00000 0.00000 0.00000 0.00000 1.84069 R7 2.54744 0.00000 -0.00000 0.00000 -0.00000 2.54744 R8 2.54279 -0.00000 -0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 -0.00000 -0.00000 0.00000 -0.00000 2.73856 R10 2.49345 0.00000 0.00000 -0.00000 0.00000 2.49345 R11 2.56916 -0.00000 -0.00000 0.00000 -0.00000 2.56916 R12 2.49454 -0.00000 -0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 0.00000 0.00000 0.00000 0.00000 2.45928 R14 2.61010 0.00000 -0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 0.00000 -0.00000 0.00000 -0.00000 2.18792 R16 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 R17 2.04379 -0.00000 -0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 -0.00000 -0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 -0.00000 -0.00000 0.00000 0.00000 2.06227 R20 2.06263 0.00000 -0.00000 0.00000 0.00000 2.06263 R21 2.94808 0.00000 0.00000 -0.00000 0.00000 2.94809 R22 2.87996 0.00000 0.00000 0.00000 0.00000 2.87996 R23 2.89993 0.00000 0.00000 0.00000 0.00000 2.89993 R24 2.84705 0.00000 0.00000 0.00000 0.00000 2.84705 R25 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 R26 2.06343 0.00000 -0.00000 0.00000 -0.00000 2.06343 R27 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R28 2.06416 0.00000 0.00000 -0.00000 0.00000 2.06416 R29 2.58320 -0.00000 -0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 -0.00000 -0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 0.00000 0.00000 -0.00000 0.00000 2.78605 R32 2.71805 -0.00000 -0.00000 -0.00000 -0.00000 2.71805 R33 2.64731 -0.00000 -0.00000 -0.00000 -0.00000 2.64731 R34 2.64612 0.00000 0.00000 -0.00000 0.00000 2.64612 R35 2.61895 -0.00000 0.00000 -0.00000 0.00000 2.61895 R36 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R37 2.64540 -0.00000 -0.00000 -0.00000 -0.00000 2.64540 R38 2.04852 -0.00000 -0.00000 0.00000 -0.00000 2.04852 R39 2.64358 -0.00000 0.00000 -0.00000 0.00000 2.64358 R40 2.62105 0.00000 -0.00000 -0.00000 -0.00000 2.62105 R41 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63477 0.00000 0.00000 0.00000 0.00000 2.63477 R44 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R45 2.62003 -0.00000 -0.00000 0.00000 -0.00000 2.62003 R46 2.04525 0.00000 0.00000 0.00000 0.00000 2.04525 R47 2.61831 -0.00000 -0.00000 -0.00000 -0.00000 2.61831 R48 2.62919 -0.00000 -0.00000 -0.00000 -0.00000 2.62919 R49 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61669 -0.00000 0.00000 -0.00000 0.00000 2.61669 R51 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 A1 1.56221 0.00000 0.00000 -0.00000 -0.00000 1.56221 A2 1.87019 0.00000 0.00000 -0.00000 0.00000 1.87019 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11010 0.00000 0.00000 -0.00000 0.00000 2.11010 A5 2.25696 -0.00000 -0.00000 -0.00000 -0.00000 2.25696 A6 1.79034 -0.00000 -0.00000 -0.00000 -0.00000 1.79034 A7 1.78701 -0.00000 -0.00000 0.00000 -0.00000 1.78701 A8 1.95474 -0.00000 -0.00000 0.00000 -0.00000 1.95473 A9 2.00678 0.00000 0.00000 0.00000 0.00000 2.00678 A10 2.12408 -0.00000 -0.00000 -0.00000 -0.00000 2.12408 A11 2.15231 -0.00000 -0.00000 -0.00000 -0.00000 2.15231 A12 1.92665 0.00000 0.00000 -0.00000 0.00000 1.92665 A13 2.14307 -0.00000 -0.00000 -0.00000 -0.00000 2.14307 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94488 -0.00000 -0.00000 -0.00000 -0.00000 1.94488 A16 1.90357 -0.00000 -0.00000 0.00000 -0.00000 1.90357 A17 1.85871 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.640516D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963054 7.943646 6.660936 2 9 0 -2.017625 10.800379 2.891135 3 9 0 2.343925 9.541031 -0.062677 4 8 0 1.107469 8.410669 4.434442 5 7 0 1.136150 11.165375 5.059630 6 7 0 2.178857 10.894584 5.869978 7 7 0 2.712407 12.542390 4.419273 8 7 0 -0.481841 7.355695 6.489843 9 7 0 3.710796 4.230028 12.044750 10 6 0 3.096930 11.744520 5.450725 11 6 0 1.473335 12.143697 4.199515 12 6 0 -0.086394 10.390973 5.135928 13 6 0 -0.045354 9.171866 4.179309 14 6 0 -1.329323 8.305114 4.363563 15 6 0 -1.300536 7.076318 3.444783 16 6 0 -1.461617 7.858341 5.796295 17 6 0 -2.194846 7.254267 8.033335 18 6 0 -0.875560 7.013302 7.768701 19 6 0 2.937360 4.702983 11.324603 20 6 0 0.107870 6.426483 8.697199 21 6 0 -0.142395 6.376792 10.074662 22 6 0 0.779887 5.809669 10.939794 23 6 0 1.975702 5.289843 10.430401 24 6 0 2.242073 5.342116 9.058067 25 6 0 1.310286 5.908315 8.200770 26 6 0 0.057529 9.665801 2.741240 27 6 0 1.171732 9.358329 1.961515 28 6 0 1.260268 9.850201 0.668263 29 6 0 0.278755 10.647978 0.102637 30 6 0 -0.837666 10.960978 0.871640 31 6 0 -0.925917 10.468054 2.162616 32 1 0 4.074882 11.795169 5.907720 33 1 0 0.791939 12.527182 3.452296 34 1 0 0.984174 7.984361 5.301527 35 1 0 -2.195667 8.924075 4.116268 36 1 0 -2.751499 7.048866 8.935537 37 1 0 -1.056081 6.799231 10.478825 38 1 0 0.585243 5.774273 12.005619 39 1 0 3.171137 4.938429 8.671762 40 1 0 1.505862 5.946588 7.135442 41 1 0 1.964090 8.743465 2.368309 42 1 0 0.391092 11.011751 -0.911543 43 1 0 -1.638644 11.581008 0.486655 44 1 0 -0.933315 11.037679 4.900450 45 1 0 -0.173303 10.049977 6.169144 46 1 0 -0.411213 6.478185 3.653660 47 1 0 -2.187149 6.460170 3.608849 48 1 0 -1.280108 7.382858 2.396572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823501 0.000000 3 F 8.713360 5.416095 0.000000 4 O 4.663105 4.225958 4.799023 0.000000 5 N 5.454099 3.844722 5.507745 2.824905 0.000000 6 N 5.981045 5.147120 6.087343 3.062429 1.348047 7 N 7.640966 5.267163 5.406645 4.432513 2.188793 8 N 2.555657 5.212982 7.462987 2.804202 4.379163 9 N 9.344340 12.640134 13.291534 9.064869 10.174465 10 C 7.254975 5.796687 5.984980 4.013147 2.081592 11 C 6.586393 3.962722 5.069327 3.758264 1.345588 12 C 4.073110 2.989375 5.801237 2.416401 1.449184 13 C 4.022433 2.863792 4.882559 1.404818 2.478910 14 C 2.842122 2.977945 5.883184 2.440107 3.839813 15 C 3.722884 3.832672 5.626649 2.925475 5.026486 16 C 1.734703 4.171893 7.186178 2.959715 4.269372 17 C 1.717227 6.248884 9.559035 5.019420 5.935926 18 C 2.539747 6.279882 8.836571 4.123388 5.350304 19 C 8.189419 11.526210 12.386647 8.035531 9.179148 20 C 3.984812 7.573578 9.562207 4.807005 6.061879 21 C 4.697305 8.642203 10.906871 6.124614 7.050939 22 C 6.072239 9.874927 11.722783 7.013709 7.961585 23 C 6.755949 10.156437 11.327528 6.815051 8.004493 24 C 6.293453 9.271932 10.041377 5.664032 7.149889 25 C 4.977459 7.949812 9.085680 4.526382 6.126480 26 C 5.239633 2.369810 3.620101 2.354711 2.964301 27 C 6.417347 3.621561 2.346225 2.649067 3.586782 28 C 7.575192 4.072908 1.343195 4.034811 4.585760 29 C 7.799617 3.615565 2.348954 4.945387 5.057134 30 C 6.865676 2.344451 3.607177 4.793869 4.634327 31 C 5.545939 1.353885 4.062410 3.678136 3.623681 32 H 8.058171 6.870811 6.612337 4.736131 3.122827 33 H 6.738259 3.345205 4.866292 4.243801 2.134601 34 H 4.174957 4.769774 5.748637 0.974052 3.193816 35 H 2.832924 2.247925 6.200977 3.357905 4.124847 36 H 2.453406 7.151729 10.636828 6.083256 6.861641 37 H 4.418429 8.631732 11.410556 6.619082 7.296353 38 H 6.772166 10.728956 12.764216 8.034055 8.809895 39 H 7.120608 9.731463 9.907506 5.854064 7.480878 40 H 4.917786 7.347680 8.089208 3.677746 5.628625 41 H 6.583548 4.512016 2.586519 2.261295 3.714073 42 H 8.832100 4.506323 2.587884 5.988186 6.019436 43 H 7.287401 2.556273 4.508229 5.759966 5.365103 44 H 4.097827 2.295514 6.132935 3.359039 2.079502 45 H 3.530043 3.835358 6.740257 2.708672 2.046900 46 H 4.207514 4.673689 5.548241 2.578858 5.132332 47 H 3.481087 4.402416 6.595638 3.916702 5.940373 48 H 4.618613 3.531002 4.882544 3.303004 5.218967 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470713 6.433684 0.000000 9 N 9.213628 11.324312 7.629219 0.000000 10 C 1.319479 1.359539 5.757530 10.016266 0.000000 11 C 2.201929 1.320056 5.656260 11.365742 2.088283 12 C 2.433889 3.602149 3.346995 10.005384 3.473434 13 C 3.282260 4.361566 2.971122 10.019759 4.255467 14 C 4.613238 5.856039 2.478041 10.050360 5.709917 15 C 5.706742 6.850641 3.165550 10.352500 6.719645 16 C 4.741017 6.423315 1.301393 8.886039 6.000180 17 C 6.087799 8.068880 2.308038 7.753326 7.405076 18 C 5.291404 7.393442 1.381205 6.860457 6.598342 19 C 8.286385 10.449425 6.488661 1.157800 9.171213 20 C 5.678565 7.904973 2.466499 5.386240 6.910543 21 C 6.593786 8.840131 3.731541 4.830830 7.790156 22 C 7.315498 9.569815 4.876906 3.508051 8.409579 23 C 7.228544 9.448589 5.082840 2.596128 8.229046 24 C 6.402953 8.578087 4.250880 3.509153 7.398276 25 C 5.572242 7.763801 2.869477 4.832730 6.694485 26 C 3.974788 4.258983 4.436162 11.377578 4.571689 27 C 4.318618 4.307262 5.220211 11.593875 4.644877 28 C 5.384457 4.840110 6.568736 12.923462 5.462024 29 C 6.077287 5.305167 7.225928 13.985101 6.143822 30 C 5.838425 5.262089 6.684974 13.814216 6.087939 31 C 4.854491 4.757391 5.348727 12.572535 5.350170 32 H 2.099379 2.151779 6.388390 9.748182 1.080648 33 H 3.230186 2.150226 6.131353 12.296046 3.149486 34 H 3.196842 4.953866 1.989099 8.185386 4.315645 35 H 5.108313 6.105178 3.321276 10.944460 6.143881 36 H 6.963879 8.968262 3.350659 7.705472 8.270261 37 H 6.962629 9.159888 4.068339 5.637024 8.184447 38 H 8.148821 10.386765 5.836382 3.486446 9.215155 39 H 6.656605 8.724353 4.893690 3.488568 7.530171 40 H 5.151406 7.234496 2.520584 5.648859 6.243860 41 H 4.115230 4.381582 4.989541 10.819224 4.448701 42 H 7.014189 6.012400 8.301160 14.995923 6.952478 43 H 6.635108 5.943179 7.431671 14.705202 6.862535 44 H 3.262833 3.973283 4.035716 10.906553 4.128596 45 H 2.517046 4.195413 2.730788 9.136781 3.752603 46 H 5.578988 6.864237 2.969671 9.615381 6.578054 47 H 6.621082 7.852123 3.465569 10.532032 7.696645 48 H 6.030025 6.830246 4.170472 11.310915 6.892779 11 12 13 14 15 11 C 0.000000 12 C 2.526196 0.000000 13 C 3.337455 1.550170 0.000000 14 C 4.755683 2.547985 1.560060 0.000000 15 C 5.826003 3.914211 2.550751 1.534577 0.000000 16 C 5.433960 2.956610 2.519085 1.506594 2.483368 17 C 7.215280 4.762296 4.811550 3.914158 4.678276 18 C 6.676627 4.354645 4.269939 3.670101 4.345210 19 C 10.405502 8.932861 8.939951 8.923901 9.256568 20 C 7.401365 5.332689 5.288851 4.937123 5.476657 21 C 8.389584 6.364579 6.525108 6.143604 6.766530 22 C 9.275351 7.444705 7.595363 7.343216 7.880847 23 C 9.276402 7.635785 7.630919 7.538008 7.919854 24 C 8.393926 6.804109 6.610718 6.600954 6.860503 25 C 7.410574 5.606977 5.353566 5.237970 5.549778 26 C 3.204846 2.506216 1.524008 2.531158 3.007447 27 C 3.585789 3.567371 2.536667 3.624138 3.676923 28 C 4.216071 4.697442 3.806866 4.769541 4.686278 29 C 4.522013 5.053059 4.347782 5.121565 5.140122 30 C 4.220699 4.367318 3.843092 4.414620 4.682509 31 C 3.565550 3.090522 2.553928 3.112108 3.645294 32 H 3.131690 4.459109 5.181261 6.615916 7.564968 33 H 1.081526 2.858229 3.533802 4.812070 5.838701 34 H 4.330564 2.639189 1.931183 2.516928 3.080899 35 H 4.882056 2.764151 2.165461 1.093078 2.160175 36 H 8.138577 5.719221 5.869588 4.950120 5.679299 37 H 8.625022 6.510564 6.806972 6.303870 7.043742 38 H 10.114027 8.304075 8.555257 8.274765 8.862246 39 H 8.648666 7.269379 6.960599 7.081617 7.203315 40 H 6.857469 5.126977 4.641919 4.613484 4.772120 41 H 3.893036 3.818178 2.738816 3.875533 3.820465 42 H 5.345602 6.097972 5.430693 6.173528 6.109566 43 H 4.877126 5.043948 4.688095 5.085035 5.399729 44 H 2.739809 1.091309 2.188556 2.812824 4.236295 45 H 3.312781 1.091497 2.178737 2.764245 4.187535 46 H 5.995623 4.196729 2.768768 2.164384 1.091919 47 H 6.786052 4.711300 3.502285 2.170087 1.092080 48 H 5.787714 4.240021 2.811284 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737537 6.609163 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715905 3.024819 2.502026 3.721408 1.400894 22 C 5.973021 4.402658 3.774264 2.455102 2.421011 23 C 6.315638 5.195994 4.264347 1.438328 2.790114 24 C 5.539663 4.938891 3.764966 2.455422 2.420930 25 C 4.155424 3.758400 2.487088 3.722705 1.400266 26 C 3.861098 6.236582 5.760362 10.324588 6.780057 27 C 4.887743 7.254511 6.588928 10.604579 7.422733 28 C 6.137823 8.539378 7.938890 11.952576 8.804186 29 C 6.574854 8.973960 8.562234 12.974732 9.576885 30 C 5.853878 8.177501 7.947014 12.754519 9.093683 31 C 4.505685 6.812045 6.585289 11.493605 7.752664 32 H 6.794398 8.027921 7.129964 8.996426 7.234720 33 H 5.689544 7.596738 7.198248 11.304607 8.074373 34 H 2.498514 4.254642 3.238598 7.131608 3.837380 35 H 2.120639 4.258131 4.328280 9.804371 5.703436 36 H 3.489110 1.079825 2.209506 6.601055 2.936010 37 H 4.817911 2.735739 2.724553 4.588809 2.160536 38 H 6.862120 5.069351 4.649797 2.672808 3.405716 39 H 6.185193 5.879156 4.636419 2.673509 3.405666 40 H 3.775454 4.026348 2.685158 4.598349 2.150295 41 H 4.926459 7.183799 6.342027 9.873599 6.990623 42 H 7.640131 10.040747 9.640468 14.000260 10.650484 43 H 6.487054 8.716790 8.629857 13.627478 9.850507 44 H 3.345120 5.071552 4.942247 9.817344 6.063209 45 H 2.569443 3.921459 3.503305 8.052660 4.427170 46 H 2.756640 4.792202 4.175587 8.556147 5.070444 47 H 2.695589 4.495189 4.396657 9.427681 5.582074 48 H 3.437608 5.711950 5.400000 10.231252 6.522196 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428474 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039691 9.088885 9.052712 7.960452 6.744966 27 C 8.742977 9.662092 9.429792 8.224151 7.130925 28 C 10.124839 11.048122 10.798521 9.574737 8.501742 29 C 10.856412 11.878734 11.758059 10.592758 9.439715 30 C 10.305036 11.424543 11.465022 10.395865 9.157469 31 C 8.941633 10.082121 10.177894 9.157437 7.889938 32 H 8.031665 8.485574 8.196369 7.411193 6.896094 33 H 9.086033 10.059212 10.122960 9.227824 8.162480 34 H 5.161032 6.046575 5.877832 4.761866 3.580772 35 H 6.797576 8.069322 8.395013 7.546215 6.170063 36 H 2.925186 4.245391 5.260723 5.278615 4.282387 37 H 1.084724 2.136002 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332244 9.136730 8.770688 7.509948 6.517908 42 H 11.935834 12.948629 12.801988 11.617401 10.484474 43 H 11.011472 12.183011 12.309360 11.289502 10.019142 44 H 7.008701 8.169506 8.490016 7.733584 6.498941 45 H 5.361559 6.453517 6.740580 6.028589 4.845813 46 H 6.427426 7.413054 7.282427 6.126842 4.895357 47 H 6.781940 7.935314 8.076668 7.110699 5.798477 48 H 7.826853 8.927774 8.917591 7.806787 6.524809 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540752 5.471655 6.257545 7.030335 7.084569 33 H 3.038496 3.522543 3.890553 3.874917 3.430509 34 H 3.200153 3.616441 5.002471 5.883955 5.639437 35 H 2.741852 4.021307 4.968896 5.020342 4.064572 36 H 7.287545 8.328406 9.606746 10.007806 9.164814 37 H 8.326318 9.168245 10.531905 11.147194 10.472146 38 H 10.062365 10.680518 12.066669 12.865766 12.364953 39 H 8.198397 8.280130 9.582950 10.695548 10.638774 40 H 5.936264 6.206540 7.557970 8.548053 8.358914 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166664 1.083613 44 H 2.743357 3.986074 4.912567 4.963868 4.030675 45 H 3.457080 4.471202 5.688122 6.112648 5.416166 46 H 3.348601 3.696525 4.803846 5.520235 5.293102 47 H 4.008415 4.732347 5.658978 5.992657 5.437893 48 H 2.668314 3.178566 3.940602 4.284064 3.914602 31 32 33 34 35 31 C 0.000000 32 H 6.387099 0.000000 33 H 2.975620 4.164453 0.000000 34 H 4.435081 4.943906 4.908547 0.000000 35 H 2.795155 7.125466 4.727476 3.521263 0.000000 36 H 7.803593 8.848421 8.522548 5.294945 5.201031 37 H 9.090464 8.495951 9.251849 5.689604 6.804099 38 H 11.009083 9.252738 10.899717 7.070254 8.938489 39 H 9.472677 7.447924 9.512759 5.041726 8.089530 40 H 7.147462 6.504849 7.574924 2.790685 5.628691 41 H 3.371744 5.127940 4.106760 3.184374 4.515701 42 H 3.388299 7.790148 4.636842 6.936790 6.027320 43 H 2.134360 7.878972 3.949431 6.557289 4.532511 44 H 2.796473 5.164342 2.700420 3.627724 2.583756 45 H 4.097985 4.600121 3.801250 2.521762 3.093851 46 H 4.290360 7.312739 6.170777 2.632705 3.062786 47 H 4.443583 8.541666 6.760777 3.904562 2.515626 48 H 3.114261 7.776411 5.645529 3.731962 2.484140 36 37 38 39 40 36 H 0.000000 37 H 2.306187 0.000000 38 H 4.709972 2.464870 0.000000 39 H 6.292944 4.959580 4.301173 0.000000 40 H 4.751893 4.297531 4.959421 2.479880 0.000000 41 H 8.260565 8.870284 10.178166 7.461152 5.545994 42 H 11.070019 12.230295 13.939940 11.681337 9.573533 43 H 9.652066 11.092711 13.090087 11.586796 9.265041 44 H 5.958049 7.006981 8.971783 8.262577 6.071572 45 H 4.827701 5.469917 7.274715 6.601235 4.537746 46 H 5.805243 6.863075 8.440594 6.354954 4.010059 47 H 5.388754 6.970714 8.869180 7.527285 5.132149 48 H 6.710783 8.106394 9.919721 8.072598 5.681672 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479967 5.961039 4.502697 0.000000 45 H 4.552117 7.167962 6.064814 1.778415 0.000000 46 H 3.525008 6.483671 6.129871 4.755634 4.375153 47 H 4.897464 6.913620 6.022619 4.918731 4.847412 48 H 3.518078 5.187041 4.626099 4.443803 4.750878 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361366 0.0722605 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9199056406 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000029 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1471. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2048 94. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1018. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 2787 2668. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 -0.000000023 -0.000003357 -0.000001546 2 9 -0.000001047 -0.000001408 -0.000000325 3 9 0.000001375 0.000003431 0.000001108 4 8 0.000000503 0.000001022 0.000000306 5 7 -0.000002251 0.000000736 0.000001184 6 7 -0.000002440 0.000001721 0.000001397 7 7 -0.000003041 0.000002491 0.000002117 8 7 0.000000478 -0.000000967 -0.000000788 9 7 0.000001213 0.000001210 0.000000146 10 6 -0.000002979 0.000002544 0.000002094 11 6 -0.000002892 0.000001339 0.000001553 12 6 -0.000001595 -0.000000283 0.000000373 13 6 -0.000000097 0.000000033 -0.000000030 14 6 0.000000630 -0.000001207 -0.000000728 15 6 0.000002165 -0.000000921 -0.000001091 16 6 0.000000720 -0.000001849 -0.000000861 17 6 0.000000044 -0.000003052 -0.000001344 18 6 0.000000528 -0.000001773 -0.000001051 19 6 0.000001064 0.000000723 -0.000000032 20 6 0.000000618 -0.000001157 -0.000000706 21 6 0.000000053 -0.000001789 -0.000000767 22 6 0.000000228 -0.000001184 -0.000000599 23 6 0.000000944 0.000000063 -0.000000221 24 6 0.000001439 0.000000733 -0.000000096 25 6 0.000001268 0.000000141 -0.000000378 26 6 0.000000115 0.000000501 0.000000210 27 6 0.000000604 0.000001800 0.000000646 28 6 0.000000755 0.000002217 0.000000793 29 6 0.000000289 0.000001485 0.000000555 30 6 -0.000000379 0.000000255 0.000000216 31 6 -0.000000338 -0.000000280 0.000000088 32 1 -0.000003200 0.000003324 0.000002481 33 1 -0.000002872 0.000001007 0.000001281 34 1 0.000000580 0.000000637 0.000000100 35 1 0.000000198 -0.000001941 -0.000000921 36 1 -0.000000111 -0.000003826 -0.000001671 37 1 -0.000000507 -0.000002735 -0.000001070 38 1 -0.000000197 -0.000001664 -0.000000695 39 1 0.000001973 0.000001700 0.000000138 40 1 0.000001684 0.000000610 -0.000000235 41 1 0.000001078 0.000002396 0.000000725 42 1 0.000000345 0.000001885 0.000000728 43 1 -0.000000764 -0.000000378 0.000000049 44 1 -0.000002059 -0.000001010 0.000000219 45 1 -0.000001680 -0.000000655 0.000000177 46 1 0.000002608 -0.000000157 -0.000000902 47 1 0.000002665 -0.000001798 -0.000001642 48 1 0.000002307 -0.000000614 -0.000000984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003826 RMS 0.000001444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000214 RMS 0.000000040 Search for a local minimum. Step number 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= -2.73D-11 DEPred=-5.64D-11 R= 4.84D-01 Trust test= 4.84D-01 RLast= 7.56D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04585 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-3.17904278D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21330453D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001646 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 0.00000 0.00000 3.27811 R2 3.24509 0.00000 0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R4 2.53827 0.00000 0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 -0.00000 0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 -0.00000 0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 -0.00000 0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 0.00000 0.00000 0.00000 0.00000 2.54279 R9 2.73856 -0.00000 0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 -0.00000 0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 -0.00000 0.00000 -0.00000 -0.00000 2.45928 R14 2.61010 -0.00000 0.00000 0.00000 0.00000 2.61010 R15 2.18792 -0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 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2.64612 R35 2.61895 0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04983 0.00000 0.00000 -0.00000 -0.00000 2.04983 R37 2.64540 0.00000 0.00000 0.00000 0.00000 2.64540 R38 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 R39 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R40 2.62105 0.00000 0.00000 0.00000 0.00000 2.62105 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63477 -0.00000 0.00000 -0.00000 -0.00000 2.63477 R44 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R45 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R46 2.04525 -0.00000 0.00000 -0.00000 -0.00000 2.04525 R47 2.61831 0.00000 0.00000 0.00000 0.00000 2.61831 R48 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61669 0.00000 0.00000 0.00000 0.00000 2.61669 R51 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 A1 1.56221 -0.00000 0.00000 0.00000 0.00000 1.56221 A2 1.87019 0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.02546 D103 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D104 3.13583 -0.00000 0.00000 -0.00000 -0.00000 3.13583 D105 -0.02050 0.00000 0.00000 -0.00000 -0.00000 -0.02050 D106 3.10838 0.00000 0.00000 -0.00000 -0.00000 3.10838 D107 -3.13041 0.00000 0.00000 -0.00000 -0.00000 -3.13041 D108 -0.00154 0.00000 0.00000 -0.00000 -0.00000 -0.00154 D109 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D110 0.00121 -0.00000 0.00000 0.00000 0.00000 0.00121 D111 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D112 -3.13437 -0.00000 0.00000 0.00000 0.00000 -3.13437 D113 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D114 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D115 -0.00135 0.00000 0.00000 -0.00000 -0.00000 -0.00135 D116 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D117 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D118 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D119 -3.14066 -0.00000 0.00000 0.00000 0.00000 -3.14066 D120 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D121 3.13044 0.00000 0.00000 -0.00000 -0.00000 3.13044 D122 0.00140 -0.00000 0.00000 0.00000 0.00000 0.00140 D123 -0.01003 0.00000 0.00000 -0.00000 -0.00000 -0.01003 D124 -3.13907 -0.00000 0.00000 0.00000 0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.005228D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963056 7.943651 6.660940 2 9 0 -2.017627 10.800380 2.891129 3 9 0 2.343923 9.541021 -0.062677 4 8 0 1.107464 8.410672 4.434444 5 7 0 1.136151 11.165375 5.059632 6 7 0 2.178848 10.894587 5.869995 7 7 0 2.712425 12.542371 4.419275 8 7 0 -0.481843 7.355700 6.489844 9 7 0 3.710803 4.230030 12.044742 10 6 0 3.096931 11.744512 5.450742 11 6 0 1.473353 12.143684 4.199508 12 6 0 -0.086397 10.390979 5.135925 13 6 0 -0.045358 9.171870 4.179309 14 6 0 -1.329328 8.305119 4.363566 15 6 0 -1.300544 7.076323 3.444785 16 6 0 -1.461619 7.858347 5.796297 17 6 0 -2.194846 7.254271 8.033339 18 6 0 -0.875561 7.013306 7.768703 19 6 0 2.937367 4.702985 11.324597 20 6 0 0.107871 6.426486 8.697199 21 6 0 -0.142403 6.376769 10.074659 22 6 0 0.779880 5.809646 10.939789 23 6 0 1.975706 5.289845 10.430397 24 6 0 2.242087 5.342144 9.058066 25 6 0 1.310299 5.908343 8.200770 26 6 0 0.057526 9.665800 2.741239 27 6 0 1.171729 9.358324 1.961514 28 6 0 1.260266 9.850194 0.668262 29 6 0 0.278754 10.647970 0.102633 30 6 0 -0.837668 10.960973 0.871635 31 6 0 -0.925919 10.468053 2.162612 32 1 0 4.074878 11.795160 5.907748 33 1 0 0.791967 12.527164 3.452277 34 1 0 0.984168 7.984365 5.301529 35 1 0 -2.195671 8.924082 4.116271 36 1 0 -2.751499 7.048873 8.935542 37 1 0 -1.056099 6.799187 10.478822 38 1 0 0.585228 5.774229 12.005612 39 1 0 3.171160 4.938476 8.671762 40 1 0 1.505883 5.946635 7.135445 41 1 0 1.964086 8.743462 2.368311 42 1 0 0.391092 11.011740 -0.911547 43 1 0 -1.638644 11.581003 0.486648 44 1 0 -0.933314 11.037689 4.900440 45 1 0 -0.173313 10.049987 6.169141 46 1 0 -0.411220 6.478191 3.653660 47 1 0 -2.187156 6.460175 3.608855 48 1 0 -1.280121 7.382863 2.396574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823506 0.000000 3 F 8.713361 5.416095 0.000000 4 O 4.663103 4.225958 4.799023 0.000000 5 N 5.454099 3.844729 5.507748 2.824901 0.000000 6 N 5.981036 5.147127 6.087363 3.062433 1.348047 7 N 7.640967 5.267177 5.406643 4.432501 2.188793 8 N 2.555656 5.212984 7.462983 2.804199 4.379159 9 N 9.344341 12.640136 13.291523 9.064865 10.174458 10 C 7.254969 5.796698 5.984997 4.013144 2.081592 11 C 6.586399 3.962734 5.069317 3.758250 1.345588 12 C 4.073114 2.989375 5.801237 2.416401 1.449184 13 C 4.022434 2.863791 4.882559 1.404818 2.478910 14 C 2.842122 2.977945 5.883184 2.440107 3.839812 15 C 3.722883 3.832668 5.626648 2.925477 5.026485 16 C 1.734703 4.171895 7.186176 2.959713 4.269370 17 C 1.717227 6.248889 9.559033 5.019418 5.935925 18 C 2.539747 6.279886 8.836568 4.123384 5.350301 19 C 8.189420 11.526212 12.386637 8.035527 9.179142 20 C 3.984813 7.573582 9.562201 4.807001 6.061875 21 C 4.697305 8.642216 10.906874 6.124619 7.050953 22 C 6.072239 9.874938 11.722783 7.013712 7.961595 23 C 6.755950 10.156440 11.327519 6.815047 8.004488 24 C 6.293455 9.271927 10.041360 5.664020 7.149867 25 C 4.977461 7.949806 9.085664 4.526368 6.126456 26 C 5.239635 2.369810 3.620100 2.354711 2.964305 27 C 6.417348 3.621561 2.346225 2.649067 3.586785 28 C 7.575193 4.072908 1.343195 4.034811 4.585765 29 C 7.799620 3.615565 2.348954 4.945386 5.057141 30 C 6.865680 2.344451 3.607177 4.793869 4.634335 31 C 5.545943 1.353885 4.062410 3.678136 3.623688 32 H 8.058160 6.870822 6.612362 4.736130 3.122827 33 H 6.738272 3.345219 4.866264 4.243783 2.134601 34 H 4.174953 4.769774 5.748637 0.974052 3.193812 35 H 2.832925 2.247926 6.200979 3.357905 4.124847 36 H 2.453405 7.151734 10.636826 6.083253 6.861639 37 H 4.418428 8.631754 11.410566 6.619093 7.296381 38 H 6.772165 10.728972 12.764221 8.034062 8.809915 39 H 7.120610 9.731451 9.907480 5.854046 7.480843 40 H 4.917788 7.347665 8.089183 3.677720 5.628583 41 H 6.583547 4.512016 2.586519 2.261295 3.714074 42 H 8.832103 4.506323 2.587884 5.988186 6.019443 43 H 7.287406 2.556273 4.508229 5.759966 5.365112 44 H 4.097839 2.295513 6.132930 3.359039 2.079503 45 H 3.530040 3.835355 6.740259 2.708674 2.046900 46 H 4.207514 4.673684 5.548234 2.578858 5.132330 47 H 3.481084 4.402415 6.595638 3.916702 5.940373 48 H 4.618611 3.530995 4.882546 3.303009 5.218969 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470706 6.433674 0.000000 9 N 9.213615 11.324289 7.629219 0.000000 10 C 1.319479 1.359539 5.757520 10.016243 0.000000 11 C 2.201929 1.320056 5.656255 11.365729 2.088283 12 C 2.433889 3.602149 3.346998 10.005388 3.473433 13 C 3.282265 4.361563 2.971122 10.019759 4.255468 14 C 4.613238 5.856037 2.478041 10.050360 5.709916 15 C 5.706745 6.850637 3.165550 10.352499 6.719646 16 C 4.741011 6.423311 1.301393 8.886040 6.000173 17 C 6.087786 8.068876 2.308038 7.753327 7.405064 18 C 5.291393 7.393434 1.381205 6.860457 6.598329 19 C 8.286372 10.449404 6.488661 1.157800 9.171191 20 C 5.678552 7.904960 2.466499 5.386240 6.910526 21 C 6.593791 8.840139 3.731544 4.830830 7.790158 22 C 7.315500 9.569818 4.876908 3.508051 8.409578 23 C 7.228531 9.448570 5.082840 2.596128 8.229024 24 C 6.402923 8.578046 4.250879 3.509153 7.398234 25 C 5.572209 7.763761 2.869474 4.832730 6.694444 26 C 3.974800 4.258985 4.436161 11.377575 4.571699 27 C 4.318635 4.307259 5.220208 11.593868 4.644890 28 C 5.384476 4.840112 6.568734 12.923455 5.462042 29 C 6.077305 5.305177 7.225927 13.985095 6.143842 30 C 5.838439 5.262103 6.684974 13.814214 6.087957 31 C 4.854503 4.757402 5.348727 12.572534 5.350184 32 H 2.099379 2.151779 6.388377 9.748151 1.080648 33 H 3.230186 2.150226 6.131350 12.296036 3.149486 34 H 3.196843 4.953853 1.989095 8.185383 4.315639 35 H 5.108312 6.105181 3.321276 10.944460 6.143881 36 H 6.963864 8.968258 3.350659 7.705475 8.270247 37 H 6.962648 9.159915 4.068344 5.637023 8.184466 38 H 8.148833 10.386781 5.836384 3.486446 9.215164 39 H 6.656563 8.724293 4.893686 3.488568 7.530113 40 H 5.151356 7.234435 2.520579 5.648859 6.243800 41 H 4.115246 4.381572 4.989538 10.819215 4.448710 42 H 7.014208 6.012411 8.301159 14.995916 6.952499 43 H 6.635122 5.943197 7.431672 14.705201 6.862554 44 H 3.262831 3.973286 4.035725 10.906562 4.128596 45 H 2.517042 4.195414 2.730792 9.136791 3.752601 46 H 5.578991 6.864226 2.969672 9.615382 6.578052 47 H 6.621083 7.852119 3.465567 10.532030 7.696645 48 H 6.030034 6.830246 4.170473 11.310916 6.892786 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337450 1.550170 0.000000 14 C 4.755682 2.547985 1.560059 0.000000 15 C 5.825998 3.914211 2.550751 1.534577 0.000000 16 C 5.433959 2.956612 2.519085 1.506594 2.483368 17 C 7.215282 4.762299 4.811551 3.914158 4.678276 18 C 6.676625 4.354650 4.269939 3.670101 4.345209 19 C 10.405490 8.932866 8.939950 8.923901 9.256568 20 C 7.401359 5.332694 5.288851 4.937123 5.476657 21 C 8.389599 6.364598 6.525117 6.143607 6.766527 22 C 9.275361 7.444722 7.595370 7.343218 7.880845 23 C 9.276391 7.635789 7.630919 7.538009 7.919854 24 C 8.393896 6.804100 6.610710 6.600952 6.860506 25 C 7.410543 5.606966 5.353556 5.237968 5.549781 26 C 3.204844 2.506216 1.524008 2.531158 3.007445 27 C 3.585780 3.567371 2.536667 3.624138 3.676922 28 C 4.216065 4.697442 3.806866 4.769541 4.686276 29 C 4.522014 5.053059 4.347782 5.121565 5.140119 30 C 4.220707 4.367318 3.843092 4.414620 4.682506 31 C 3.565557 3.090522 2.553927 3.112108 3.645290 32 H 3.131690 4.459109 5.181265 6.615915 7.564970 33 H 1.081526 2.858230 3.533793 4.812069 5.838692 34 H 4.330552 2.639190 1.931183 2.516927 3.080900 35 H 4.882060 2.764149 2.165461 1.093078 2.160176 36 H 8.138580 5.719225 5.869588 4.950120 5.679298 37 H 8.625054 6.510595 6.806988 6.303876 7.043737 38 H 10.114048 8.304099 8.555268 8.274769 8.862242 39 H 8.648619 7.269361 6.960585 7.081612 7.203320 40 H 6.857419 5.126952 4.641899 4.613478 4.772127 41 H 3.893021 3.818178 2.738816 3.875533 3.820465 42 H 5.345604 6.097972 5.430693 6.173529 6.109564 43 H 4.877138 5.043947 4.688095 5.085035 5.399725 44 H 2.739813 1.091309 2.188556 2.812828 4.236297 45 H 3.312783 1.091497 2.178737 2.764242 4.187534 46 H 5.995613 4.196729 2.768766 2.164384 1.091919 47 H 6.786050 4.711300 3.502285 2.170087 1.092080 48 H 5.787711 4.240021 2.811285 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737537 6.609164 5.702664 0.000000 20 C 3.595658 2.535438 1.474314 4.228442 0.000000 21 C 4.715907 3.024817 2.502026 3.721408 1.400894 22 C 5.973022 4.402657 3.774264 2.455102 2.421011 23 C 6.315638 5.195995 4.264348 1.438328 2.790114 24 C 5.539662 4.938894 3.764966 2.455422 2.420930 25 C 4.155422 3.758403 2.487088 3.722705 1.400266 26 C 3.861098 6.236583 5.760362 10.324585 6.780056 27 C 4.887742 7.254510 6.588926 10.604573 7.422730 28 C 6.137822 8.539377 7.938888 11.952569 8.804182 29 C 6.574855 8.973961 8.562234 12.974727 9.576883 30 C 5.853880 8.177504 7.947015 12.754517 9.093683 31 C 4.505686 6.812047 6.585291 11.493605 7.752665 32 H 6.794390 8.027904 7.129946 8.996396 7.234698 33 H 5.689547 7.596747 7.198250 11.304598 8.074371 34 H 2.498510 4.254638 3.238594 7.131605 3.837376 35 H 2.120639 4.258131 4.328280 9.804371 5.703437 36 H 3.489110 1.079825 2.209507 6.601058 2.936012 37 H 4.817915 2.735733 2.724553 4.588809 2.160536 38 H 6.862122 5.069348 4.649797 2.672808 3.405717 39 H 6.185191 5.879159 4.636419 2.673509 3.405666 40 H 3.775451 4.026353 2.685159 4.598348 2.150295 41 H 4.926457 7.183797 6.342023 9.873590 6.990617 42 H 7.640132 10.040748 9.640468 14.000255 10.650482 43 H 6.487056 8.716795 8.629860 13.627478 9.850508 44 H 3.345129 5.071564 4.942259 9.817354 6.063220 45 H 2.569442 3.921460 3.503310 8.052669 4.427178 46 H 2.756640 4.792203 4.175588 8.556148 5.070445 47 H 2.695587 4.495187 4.396654 9.427678 5.582072 48 H 3.437607 5.711950 5.400000 10.231253 6.522196 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791004 2.428474 1.398923 0.000000 25 C 2.416862 2.791649 2.407601 1.387000 0.000000 26 C 8.039698 9.088891 9.052710 7.960442 6.744955 27 C 8.742982 9.662095 9.429787 8.224137 7.130911 28 C 10.124844 11.048125 10.798515 9.574723 8.501728 29 C 10.856419 11.878739 11.758055 10.592746 9.439702 30 C 10.305046 11.424550 11.465021 10.395855 9.157459 31 C 8.941643 10.082129 10.177894 9.157429 7.889929 32 H 8.031660 8.485566 8.196341 7.411144 6.896047 33 H 9.086052 10.059226 10.122953 9.227797 8.162453 34 H 5.161036 6.046578 5.877829 4.761856 3.580758 35 H 6.797580 8.069325 8.395013 7.546212 6.170060 36 H 2.925182 4.245388 5.260726 5.278621 4.282394 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408798 3.875633 39 H 3.875114 3.408974 2.155312 1.084138 2.150646 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332246 9.136731 8.770680 7.509932 6.517892 42 H 11.935841 12.948633 12.801984 11.617388 10.484462 43 H 11.011482 12.183020 12.309360 11.289494 10.019133 44 H 7.008727 8.169529 8.490026 7.733580 6.498936 45 H 5.361581 6.453538 6.740589 6.028585 4.845806 46 H 6.427424 7.413052 7.282428 6.126847 4.895362 47 H 6.781931 7.935306 8.076666 7.110703 5.798482 48 H 7.826852 8.927773 8.917592 7.806789 6.524812 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540765 5.471673 6.257568 7.030360 7.084590 33 H 3.038484 3.522519 3.890529 3.874903 3.430508 34 H 3.200153 3.616440 5.002471 5.883954 5.639436 35 H 2.741853 4.021309 4.968899 5.020345 4.064575 36 H 7.287545 8.328405 9.606746 10.007807 9.164817 37 H 8.326334 9.168257 10.531918 11.147209 10.472164 38 H 10.062376 10.680525 12.066676 12.865776 12.364966 39 H 8.198379 8.280109 9.582928 10.695527 10.638757 40 H 5.936243 6.206516 7.557947 8.548031 8.358895 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166665 1.083613 44 H 2.743355 3.986070 4.912563 4.963864 4.030671 45 H 3.457080 4.471203 5.688123 6.112648 5.416164 46 H 3.348595 3.696519 4.803839 5.520228 5.293095 47 H 4.008415 4.732347 5.658978 5.992657 5.437893 48 H 2.668313 3.178567 3.940602 4.284061 3.914598 31 32 33 34 35 31 C 0.000000 32 H 6.387115 0.000000 33 H 2.975620 4.164453 0.000000 34 H 4.435080 4.943900 4.908533 0.000000 35 H 2.795157 7.125466 4.727481 3.521261 0.000000 36 H 7.803596 8.848401 8.522559 5.294941 5.201030 37 H 9.090483 8.495963 9.251887 5.689613 6.804106 38 H 11.009096 9.252741 10.899743 7.070260 8.938493 39 H 9.472661 7.447858 9.512716 5.041710 8.089526 40 H 7.147443 6.504785 7.574877 2.790659 5.628685 41 H 3.371744 5.127955 4.106732 3.184374 4.515702 42 H 3.388299 7.790175 4.636829 6.936790 6.027323 43 H 2.134360 7.878993 3.949437 6.557288 4.532514 44 H 2.796470 5.164341 2.700427 3.627726 2.583758 45 H 4.097983 4.600118 3.801253 2.521767 3.093844 46 H 4.290354 7.312739 6.170761 2.632706 3.062786 47 H 4.443582 8.541665 6.760773 3.904561 2.515627 48 H 3.114256 7.776421 5.645520 3.731966 2.484139 36 37 38 39 40 36 H 0.000000 37 H 2.306174 0.000000 38 H 4.709967 2.464869 0.000000 39 H 6.292952 4.959580 4.301173 0.000000 40 H 4.751902 4.297531 4.959421 2.479880 0.000000 41 H 8.260562 8.870294 10.178171 7.461128 5.545967 42 H 11.070020 12.230310 13.939950 11.681315 9.573512 43 H 9.652070 11.092731 13.090102 11.586780 9.265023 44 H 5.958061 7.007019 8.971814 8.262565 6.071553 45 H 4.827701 5.469951 7.274743 6.601224 4.537724 46 H 5.805244 6.863072 8.440591 6.354960 4.010070 47 H 5.388751 6.970701 8.869169 7.527293 5.132162 48 H 6.710782 8.106392 9.919719 8.072602 5.681677 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529593 0.000000 44 H 4.479965 5.961034 4.502693 0.000000 45 H 4.552119 7.167961 6.064811 1.778415 0.000000 46 H 3.525004 6.483663 6.129864 4.755636 4.375154 47 H 4.897464 6.913620 6.022618 4.918734 4.847409 48 H 3.518082 5.187038 4.626093 4.443802 4.750877 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361364 0.0722605 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9200840475 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000017 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 6.22D-15 for 2365 53. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2767 371. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000057 -0.000003290 -0.000001507 2 9 -0.000001025 -0.000001445 -0.000000347 3 9 0.000001372 0.000003422 0.000001107 4 8 0.000000602 0.000001055 0.000000213 5 7 -0.000002204 0.000001047 0.000001071 6 7 -0.000002294 0.000001405 0.000001419 7 7 -0.000003485 0.000002735 0.000002399 8 7 0.000000755 -0.000001087 -0.000000489 9 7 0.000001165 0.000001236 0.000000156 10 6 -0.000002909 0.000002416 0.000001900 11 6 -0.000002724 0.000001247 0.000001348 12 6 -0.000001657 -0.000000326 0.000000373 13 6 -0.000000013 0.000000017 0.000000038 14 6 0.000000644 -0.000001262 -0.000000780 15 6 0.000002166 -0.000000933 -0.000001107 16 6 0.000000293 -0.000001698 -0.000001000 17 6 0.000000157 -0.000003177 -0.000001529 18 6 0.000000373 -0.000001713 -0.000000814 19 6 0.000001354 0.000000555 0.000000156 20 6 0.000000584 -0.000001140 -0.000000635 21 6 0.000000070 -0.000001682 -0.000000928 22 6 0.000000139 -0.000001077 -0.000000564 23 6 0.000000768 0.000000159 -0.000000309 24 6 0.000001448 0.000000684 -0.000000306 25 6 0.000001190 0.000000072 -0.000000328 26 6 0.000000047 0.000000563 0.000000251 27 6 0.000000765 0.000001751 0.000000516 28 6 0.000000705 0.000002252 0.000000822 29 6 0.000000266 0.000001487 0.000000593 30 6 -0.000000312 0.000000233 0.000000206 31 6 -0.000000489 -0.000000112 0.000000002 32 1 -0.000003180 0.000003303 0.000002485 33 1 -0.000002838 0.000000989 0.000001394 34 1 0.000000570 0.000000603 0.000000181 35 1 0.000000159 -0.000001926 -0.000000911 36 1 -0.000000042 -0.000003852 -0.000001746 37 1 -0.000000455 -0.000002679 -0.000001068 38 1 -0.000000147 -0.000001617 -0.000000647 39 1 0.000001970 0.000001626 0.000000151 40 1 0.000001663 0.000000556 -0.000000268 41 1 0.000001084 0.000002371 0.000000741 42 1 0.000000343 0.000001878 0.000000753 43 1 -0.000000741 -0.000000394 0.000000066 44 1 -0.000002100 -0.000001022 0.000000202 45 1 -0.000001681 -0.000000666 0.000000278 46 1 0.000002630 -0.000000170 -0.000000895 47 1 0.000002650 -0.000001790 -0.000001638 48 1 0.000002312 -0.000000607 -0.000001008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003852 RMS 0.000001442 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 0.000000087 Search for a local minimum. Step number 252 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 252 DE= 1.36D-12 DEPred=-1.01D-11 R=-1.36D-01 Trust test=-1.36D-01 RLast= 6.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04585 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-1.74380584D-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= 2.21330455D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004135 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 -0.00000 0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 -0.00000 0.00000 0.00000 0.00000 3.24509 R3 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 0.00000 0.00000 0.00000 0.00000 2.65472 R6 1.84069 0.00000 0.00000 0.00000 0.00000 1.84069 R7 2.54744 0.00000 0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 -0.00000 0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R11 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R12 2.49454 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 0.00000 0.00000 0.00000 0.00000 2.45928 R14 2.61010 -0.00000 0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 -0.00000 0.00000 -0.00000 -0.00000 2.18792 R16 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R17 2.04379 -0.00000 0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 -0.00000 0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.94808 0.00000 0.00000 0.00000 0.00000 2.94809 R22 2.87996 0.00000 0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 0.00000 0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 0.00000 0.00000 -0.00000 -0.00000 2.84705 R25 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 R26 2.06343 0.00000 0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58320 -0.00000 0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 -0.00000 0.00000 -0.00000 -0.00000 2.78605 R32 2.71805 0.00000 0.00000 0.00000 0.00000 2.71805 R33 2.64731 -0.00000 0.00000 -0.00000 -0.00000 2.64731 R34 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R35 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04983 -0.00000 0.00000 0.00000 0.00000 2.04983 R37 2.64540 0.00000 0.00000 -0.00000 -0.00000 2.64540 R38 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R39 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R40 2.62105 0.00000 0.00000 -0.00000 -0.00000 2.62105 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63477 0.00000 0.00000 0.00000 0.00000 2.63477 R44 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R45 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R46 2.04525 0.00000 0.00000 0.00000 0.00000 2.04525 R47 2.61831 -0.00000 0.00000 0.00000 0.00000 2.61831 R48 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61669 -0.00000 0.00000 0.00000 0.00000 2.61670 R51 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 A1 1.56221 -0.00000 0.00000 -0.00000 -0.00000 1.56220 A2 1.87019 0.00000 0.00000 0.00000 0.00000 1.87019 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11010 -0.00000 0.00000 0.00000 0.00000 2.11010 A5 2.25696 -0.00000 0.00000 -0.00000 -0.00000 2.25695 A6 1.79034 -0.00000 0.00000 -0.00000 -0.00000 1.79034 A7 1.78701 0.00000 0.00000 -0.00000 -0.00000 1.78701 A8 1.95474 -0.00000 0.00000 -0.00000 -0.00000 1.95473 A9 2.00678 0.00000 0.00000 0.00000 0.00000 2.00678 A10 2.12408 -0.00000 0.00000 0.00000 0.00000 2.12408 A11 2.15231 -0.00000 0.00000 -0.00000 -0.00000 2.15231 A12 1.92665 -0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.14307 -0.00000 0.00000 -0.00000 -0.00000 2.14307 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94488 0.00000 0.00000 0.00000 0.00000 1.94488 A16 1.90357 -0.00000 0.00000 -0.00000 -0.00000 1.90357 A17 1.85871 -0.00000 0.00000 0.00000 0.00000 1.85871 A18 1.93203 0.00000 0.00000 -0.00000 -0.00000 1.93203 A19 1.91832 -0.00000 0.00000 0.00000 0.00000 1.91832 A20 1.90455 0.00000 0.00000 -0.00000 -0.00000 1.90455 A21 1.91323 0.00000 0.00000 0.00000 0.00000 1.91323 A22 1.93146 0.00000 0.00000 0.00000 0.00000 1.93146 A23 1.86668 -0.00000 0.00000 0.00000 0.00000 1.86668 A24 1.92012 -0.00000 0.00000 0.00000 0.00000 1.92012 A25 1.90626 0.00000 0.00000 -0.00000 -0.00000 1.90626 A26 1.92525 0.00000 0.00000 0.00000 0.00000 1.92525 A27 1.93770 0.00000 0.00000 0.00000 0.00000 1.93770 A28 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92767 A29 1.88702 -0.00000 0.00000 0.00000 0.00000 1.88702 A30 1.91087 0.00000 0.00000 0.00000 0.00000 1.91087 A31 1.91011 -0.00000 0.00000 -0.00000 -0.00000 1.91011 A32 1.88964 -0.00000 0.00000 -0.00000 -0.00000 1.88964 A33 1.91705 -0.00000 0.00000 0.00000 0.00000 1.91705 A34 1.92474 0.00000 0.00000 -0.00000 -0.00000 1.92474 A35 1.92856 0.00000 0.00000 -0.00000 -0.00000 1.92856 A36 1.90015 -0.00000 0.00000 0.00000 0.00000 1.90015 A37 1.89871 -0.00000 0.00000 -0.00000 -0.00000 1.89871 A38 1.89408 -0.00000 0.00000 -0.00000 -0.00000 1.89408 A39 1.98777 -0.00000 0.00000 0.00000 0.00000 1.98777 A40 2.13580 -0.00000 0.00000 0.00000 0.00000 2.13580 A41 2.15943 0.00000 0.00000 -0.00000 -0.00000 2.15943 A42 1.92602 0.00000 0.00000 -0.00000 -0.00000 1.92602 A43 2.11003 -0.00000 0.00000 0.00000 0.00000 2.11004 A44 2.24687 -0.00000 0.00000 -0.00000 -0.00000 2.24687 A45 1.99397 -0.00000 0.00000 0.00000 0.00000 1.99397 A46 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A47 2.20435 -0.00000 0.00000 -0.00000 -0.00000 2.20435 A48 2.11087 -0.00000 0.00000 -0.00000 -0.00000 2.11087 A49 2.09072 0.00000 0.00000 -0.00000 -0.00000 2.09071 A50 2.08159 0.00000 0.00000 0.00000 0.00000 2.08160 A51 2.10532 0.00000 0.00000 -0.00000 -0.00000 2.10532 A52 2.09789 -0.00000 0.00000 -0.00000 -0.00000 2.09789 A53 2.07982 -0.00000 0.00000 0.00000 0.00000 2.07982 A54 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A55 2.10323 0.00000 0.00000 0.00000 0.00000 2.10323 A56 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A57 2.09026 -0.00000 0.00000 -0.00000 -0.00000 2.09026 A58 2.09188 0.00000 0.00000 -0.00000 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-0.00021 D121 3.13044 0.00000 0.00000 0.00000 0.00000 3.13044 D122 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D123 -0.01003 0.00000 0.00000 0.00000 0.00000 -0.01003 D124 -3.13907 -0.00000 0.00000 -0.00000 -0.00000 -3.13907 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 0.000041 0.000004 NO Predicted change in Energy=-5.710323D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963049 7.943650 6.660934 2 9 0 -2.017625 10.800372 2.891137 3 9 0 2.343932 9.541048 -0.062674 4 8 0 1.107476 8.410669 4.434441 5 7 0 1.136143 11.165381 5.059627 6 7 0 2.178863 10.894589 5.869958 7 7 0 2.712379 12.542420 4.419269 8 7 0 -0.481837 7.355688 6.489842 9 7 0 3.710782 4.230012 12.044756 10 6 0 3.096923 11.744539 5.450704 11 6 0 1.473310 12.143715 4.199519 12 6 0 -0.086393 10.390968 5.135932 13 6 0 -0.045349 9.171863 4.179309 14 6 0 -1.329316 8.305107 4.363561 15 6 0 -1.300522 7.076310 3.444781 16 6 0 -1.461612 7.858336 5.796293 17 6 0 -2.194843 7.254268 8.033334 18 6 0 -0.875558 7.013300 7.768700 19 6 0 2.937350 4.702970 11.324608 20 6 0 0.107869 6.426478 8.697200 21 6 0 -0.142379 6.376828 10.074667 22 6 0 0.779899 5.809701 10.939800 23 6 0 1.975694 5.289833 10.430405 24 6 0 2.242050 5.342067 9.058066 25 6 0 1.310266 5.908270 8.200767 26 6 0 0.057533 9.665803 2.741242 27 6 0 1.171739 9.358336 1.961517 28 6 0 1.260273 9.850212 0.668267 29 6 0 0.278758 10.647987 0.102641 30 6 0 -0.837666 10.960980 0.871644 31 6 0 -0.925915 10.468054 2.162619 32 1 0 4.074880 11.795193 5.907689 33 1 0 0.791900 12.527203 3.452313 34 1 0 0.984185 7.984360 5.301525 35 1 0 -2.195661 8.924064 4.116262 36 1 0 -2.751496 7.048868 8.935536 37 1 0 -1.056049 6.799301 10.478832 38 1 0 0.585269 5.774336 12.005629 39 1 0 3.171099 4.938347 8.671759 40 1 0 1.505829 5.946513 7.135435 41 1 0 1.964098 8.743475 2.368310 42 1 0 0.391094 11.011761 -0.911538 43 1 0 -1.638645 11.581008 0.486659 44 1 0 -0.933321 11.037667 4.900458 45 1 0 -0.173294 10.049970 6.169147 46 1 0 -0.411200 6.478179 3.653663 47 1 0 -2.187135 6.460161 3.608843 48 1 0 -1.280090 7.382850 2.396570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823490 0.000000 3 F 8.713359 5.416095 0.000000 4 O 4.663105 4.225959 4.799023 0.000000 5 N 5.454091 3.844715 5.507738 2.824910 0.000000 6 N 5.981049 5.147113 6.087318 3.062424 1.348047 7 N 7.640957 5.267149 5.406644 4.432529 2.188793 8 N 2.555657 5.212981 7.462991 2.804207 4.379170 9 N 9.344339 12.640136 13.291548 9.064877 10.174485 10 C 7.254976 5.796675 5.984957 4.013151 2.081591 11 C 6.586379 3.962708 5.069334 3.758278 1.345587 12 C 4.073100 2.989376 5.801236 2.416401 1.449184 13 C 4.022430 2.863792 4.882559 1.404818 2.478910 14 C 2.842122 2.977944 5.883184 2.440107 3.839813 15 C 3.722890 3.832675 5.626653 2.925474 5.026486 16 C 1.734703 4.171889 7.186179 2.959717 4.269374 17 C 1.717227 6.248876 9.559037 5.019423 5.935925 18 C 2.539747 6.279877 8.836575 4.123391 5.350308 19 C 8.189418 11.526211 12.386660 8.035539 9.179166 20 C 3.984812 7.573576 9.562213 4.807010 6.061888 21 C 4.697306 8.642187 10.906866 6.124607 7.050921 22 C 6.072240 9.874914 11.722781 7.013704 7.961573 23 C 6.755948 10.156437 11.327538 6.815057 8.004509 24 C 6.293451 9.271944 10.041400 5.664052 7.149932 25 C 4.977457 7.949824 9.085703 4.526405 6.126524 26 C 5.239629 2.369810 3.620101 2.354711 2.964294 27 C 6.417346 3.621561 2.346225 2.649067 3.586776 28 C 7.575189 4.072907 1.343195 4.034811 4.585752 29 C 7.799612 3.615564 2.348954 4.945387 5.057125 30 C 6.865669 2.344451 3.607177 4.793869 4.634318 31 C 5.545932 1.353885 4.062410 3.678136 3.623673 32 H 8.058176 6.870798 6.612305 4.736132 3.122826 33 H 6.738238 3.345190 4.866319 4.243821 2.134601 34 H 4.174961 4.769776 5.748637 0.974052 3.193822 35 H 2.832922 2.247924 6.200975 3.357906 4.124847 36 H 2.453407 7.151721 10.636829 6.083258 6.861639 37 H 4.418430 8.631704 11.410538 6.619064 7.296310 38 H 6.772167 10.728936 12.764206 8.034044 8.809868 39 H 7.120606 9.731484 9.907541 5.854095 7.480942 40 H 4.917781 7.347704 8.089245 3.677788 5.628697 41 H 6.583549 4.512017 2.586519 2.261295 3.714070 42 H 8.832095 4.506323 2.587884 5.988186 6.019427 43 H 7.287392 2.556273 4.508229 5.759966 5.365094 44 H 4.097806 2.295517 6.132939 3.359039 2.079502 45 H 3.530038 3.835364 6.740254 2.708669 2.046901 46 H 4.207519 4.673693 5.548250 2.578858 5.132336 47 H 3.481097 4.402416 6.595640 3.916702 5.940374 48 H 4.618619 3.531008 4.882544 3.302999 5.218965 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470727 6.433699 0.000000 9 N 9.213658 11.324354 7.629219 0.000000 10 C 1.319479 1.359539 5.757547 10.016310 0.000000 11 C 2.201929 1.320056 5.656269 11.365770 2.088283 12 C 2.433889 3.602149 3.346994 10.005387 3.473434 13 C 3.282255 4.361570 2.971123 10.019764 4.255465 14 C 4.613239 5.856042 2.478041 10.050361 5.709918 15 C 5.706738 6.850647 3.165548 10.352495 6.719644 16 C 4.741025 6.423320 1.301393 8.886039 6.000187 17 C 6.087810 8.068881 2.308039 7.753325 7.405086 18 C 5.291419 7.393453 1.381204 6.860457 6.598359 19 C 8.286414 10.449464 6.488661 1.157800 9.171255 20 C 5.678585 7.904993 2.466499 5.386240 6.910568 21 C 6.593778 8.840119 3.731538 4.830830 7.790150 22 C 7.315496 9.569812 4.876903 3.508051 8.409582 23 C 7.228571 9.448623 5.082839 2.596128 8.229083 24 C 6.403009 8.578155 4.250883 3.509154 7.398346 25 C 5.572298 7.763865 2.869481 4.832730 6.694552 26 C 3.974773 4.258979 4.436164 11.377585 4.571676 27 C 4.318598 4.307262 5.220214 11.593885 4.644860 28 C 5.384434 4.840105 6.568739 12.923474 5.462002 29 C 6.077266 5.305155 7.225930 13.985110 6.143798 30 C 5.838407 5.262073 6.684975 13.814223 6.087918 31 C 4.854477 4.757378 5.348727 12.572540 5.350154 32 H 2.099379 2.151779 6.388409 9.748237 1.080648 33 H 3.230186 2.150226 6.131358 12.296070 3.149486 34 H 3.196843 4.953882 1.989106 8.185391 4.315654 35 H 5.108315 6.105176 3.321276 10.944461 6.143880 36 H 6.963891 8.968262 3.350659 7.705468 8.270272 37 H 6.962596 9.159845 4.068332 5.637025 8.184413 38 H 8.148803 10.386743 5.836378 3.486445 9.215139 39 H 6.656683 8.724450 4.893694 3.488568 7.530269 40 H 5.151491 7.234592 2.520592 5.648861 6.243958 41 H 4.115210 4.381591 4.989546 10.819236 4.448688 42 H 7.014167 6.012386 8.301162 14.995933 6.952453 43 H 6.635092 5.943159 7.431671 14.705207 6.862514 44 H 3.262835 3.973280 4.035709 10.906551 4.128596 45 H 2.517049 4.195413 2.730787 9.136779 3.752605 46 H 5.578984 6.864250 2.969667 9.615375 6.578057 47 H 6.621082 7.852127 3.465568 10.532028 7.696647 48 H 6.030016 6.830248 4.170469 11.310910 6.892772 11 12 13 14 15 11 C 0.000000 12 C 2.526196 0.000000 13 C 3.337459 1.550169 0.000000 14 C 4.755684 2.547985 1.560060 0.000000 15 C 5.826007 3.914212 2.550752 1.534577 0.000000 16 C 5.433960 2.956607 2.519085 1.506594 2.483369 17 C 7.215274 4.762288 4.811548 3.914158 4.678279 18 C 6.676631 4.354640 4.269938 3.670100 4.345209 19 C 10.405528 8.932864 8.939955 8.923901 9.256564 20 C 7.401376 5.332687 5.288852 4.937122 5.476656 21 C 8.389566 6.364555 6.525096 6.143599 6.766532 22 C 9.275341 7.444686 7.595354 7.343212 7.880848 23 C 9.276423 7.635786 7.630922 7.538008 7.919851 24 C 8.393978 6.804130 6.610734 6.600957 6.860495 25 C 7.410624 5.607001 5.353584 5.237974 5.549769 26 C 3.204846 2.506216 1.524008 2.531159 3.007450 27 C 3.585796 3.567370 2.536667 3.624139 3.676927 28 C 4.216074 4.697441 3.806866 4.769541 4.686282 29 C 4.522009 5.053059 4.347782 5.121565 5.140126 30 C 4.220689 4.367319 3.843092 4.414620 4.682513 31 C 3.565541 3.090522 2.553928 3.112108 3.645297 32 H 3.131690 4.459109 5.181258 6.615918 7.564966 33 H 1.081526 2.858229 3.533810 4.812071 5.838709 34 H 4.330577 2.639189 1.931184 2.516931 3.080899 35 H 4.882052 2.764153 2.165461 1.093078 2.160175 36 H 8.138570 5.719213 5.869586 4.950120 5.679302 37 H 8.624974 6.510521 6.806948 6.303861 7.043747 38 H 10.113999 8.304045 8.555241 8.274760 8.862250 39 H 8.648743 7.269415 6.960625 7.081622 7.203304 40 H 6.857549 5.127023 4.641952 4.613491 4.772104 41 H 3.893048 3.818177 2.738816 3.875535 3.820468 42 H 5.345597 6.097972 5.430693 6.173528 6.109570 43 H 4.877113 5.043948 4.688095 5.085035 5.399733 44 H 2.739805 1.091309 2.188555 2.812820 4.236293 45 H 3.312780 1.091497 2.178737 2.764250 4.187537 46 H 5.995635 4.196729 2.768770 2.164384 1.091919 47 H 6.786054 4.711300 3.502286 2.170087 1.092080 48 H 5.787717 4.240022 2.811283 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737537 6.609161 5.702664 0.000000 20 C 3.595657 2.535436 1.474314 4.228441 0.000000 21 C 4.715902 3.024822 2.502025 3.721409 1.400894 22 C 5.973018 4.402660 3.774263 2.455102 2.421011 23 C 6.315637 5.195992 4.264346 1.438329 2.790113 24 C 5.539665 4.938887 3.764965 2.455423 2.420930 25 C 4.155426 3.758395 2.487087 3.722705 1.400266 26 C 3.861097 6.236580 5.760362 10.324593 6.780059 27 C 4.887744 7.254511 6.588930 10.604589 7.422738 28 C 6.137824 8.539377 7.938892 11.952586 8.804190 29 C 6.574854 8.973957 8.562234 12.974740 9.576888 30 C 5.853877 8.177496 7.947012 12.754524 9.093683 31 C 4.505683 6.812040 6.585287 11.493609 7.752663 32 H 6.794409 8.027938 7.129986 8.996478 7.234752 33 H 5.689541 7.596725 7.198245 11.304628 8.074378 34 H 2.498519 4.254648 3.238603 7.131613 3.837386 35 H 2.120638 4.258130 4.328279 9.804371 5.703436 36 H 3.489110 1.079825 2.209506 6.601051 2.936008 37 H 4.817905 2.735746 2.724552 4.588810 2.160535 38 H 6.862116 5.069354 4.649797 2.672808 3.405716 39 H 6.185196 5.879150 4.636419 2.673509 3.405666 40 H 3.775457 4.026340 2.685156 4.598350 2.150295 41 H 4.926461 7.183802 6.342032 9.873610 6.990630 42 H 7.640131 10.040744 9.640468 14.000269 10.650487 43 H 6.487051 8.716784 8.629854 13.627482 9.850506 44 H 3.345109 5.071534 4.942234 9.817341 6.063199 45 H 2.569444 3.921454 3.503300 8.052657 4.427166 46 H 2.756639 4.792203 4.175586 8.556141 5.070441 47 H 2.695591 4.495195 4.396659 9.427677 5.582075 48 H 3.437608 5.711953 5.400000 10.231247 6.522194 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428475 1.398923 0.000000 25 C 2.416863 2.791650 2.407601 1.387000 0.000000 26 C 8.039680 9.088877 9.052717 7.960469 6.744984 27 C 8.742969 9.662087 9.429800 8.224172 7.130946 28 C 10.124831 11.048117 10.798529 9.574758 8.501763 29 C 10.856402 11.878727 11.758065 10.592777 9.439734 30 C 10.305024 11.424533 11.465025 10.395881 9.157485 31 C 8.941620 10.082111 10.177897 9.157452 7.889954 32 H 8.031666 8.485585 8.196416 7.411274 6.896170 33 H 9.086009 10.059196 10.122977 9.227870 8.162524 34 H 5.161026 6.046571 5.877837 4.761884 3.580794 35 H 6.797571 8.069318 8.395013 7.546218 6.170067 36 H 2.925192 4.245393 5.260719 5.278606 4.282378 37 H 1.084724 2.136002 3.387080 3.875508 3.403375 38 H 2.149671 1.084031 2.156238 3.408799 3.875634 39 H 3.875115 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392466 2.145666 1.083807 41 H 8.332239 9.136728 8.770698 7.509971 6.517932 42 H 11.935824 12.948622 12.801995 11.617421 10.484493 43 H 11.011457 12.183000 12.309362 11.289517 10.019157 44 H 7.008670 8.169480 8.490010 7.733599 6.498957 45 H 5.361531 6.453494 6.740576 6.028606 4.845835 46 H 6.427428 7.413054 7.282421 6.126831 4.895344 47 H 6.781950 7.935321 8.076665 7.110685 5.798462 48 H 7.826854 8.927773 8.917586 7.806779 6.524801 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540736 5.471633 6.257516 7.030306 7.084544 33 H 3.038507 3.522566 3.890574 3.874929 3.430509 34 H 3.200154 3.616441 5.002471 5.883955 5.639437 35 H 2.741850 4.021306 4.968894 5.020340 4.064570 36 H 7.287543 8.328407 9.606746 10.007803 9.164809 37 H 8.326295 9.168225 10.531885 11.147171 10.472121 38 H 10.062351 10.680506 12.066657 12.865751 12.364936 39 H 8.198424 8.280163 9.582983 10.695578 10.638801 40 H 5.936297 6.206576 7.558005 8.548085 8.358943 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166664 1.083613 44 H 2.743359 3.986077 4.912571 4.963873 4.030679 45 H 3.457080 4.471199 5.688120 6.112649 5.416168 46 H 3.348607 3.696534 4.803855 5.520244 5.293110 47 H 4.008417 4.732350 5.658981 5.992659 5.437895 48 H 2.668316 3.178566 3.940604 4.284068 3.914608 31 32 33 34 35 31 C 0.000000 32 H 6.387081 0.000000 33 H 2.975617 4.164453 0.000000 34 H 4.435082 4.943914 4.908562 0.000000 35 H 2.795153 7.125467 4.727469 3.521266 0.000000 36 H 7.803588 8.848439 8.522532 5.294950 5.201030 37 H 9.090438 8.495923 9.251796 5.689588 6.804089 38 H 11.009065 9.252729 10.899685 7.070244 8.938483 39 H 9.472702 7.448035 9.512830 5.041752 8.089537 40 H 7.147490 6.504955 7.574996 2.790727 5.628699 41 H 3.371744 5.127921 4.106788 3.184374 4.515700 42 H 3.388299 7.790115 4.636853 6.936791 6.027317 43 H 2.134360 7.878947 3.949423 6.557290 4.532508 44 H 2.796476 5.164343 2.700413 3.627722 2.583754 45 H 4.097988 4.600124 3.801246 2.521759 3.093860 46 H 4.290367 7.312741 6.170793 2.632703 3.062786 47 H 4.443584 8.541667 6.760780 3.904564 2.515624 48 H 3.114266 7.776402 5.645539 3.731959 2.484141 36 37 38 39 40 36 H 0.000000 37 H 2.306206 0.000000 38 H 4.709979 2.464871 0.000000 39 H 6.292933 4.959581 4.301173 0.000000 40 H 4.751880 4.297530 4.959422 2.479882 0.000000 41 H 8.260568 8.870268 10.178157 7.461187 5.546034 42 H 11.070016 12.230272 13.939926 11.681368 9.573565 43 H 9.652059 11.092684 13.090069 11.586822 9.265068 44 H 5.958031 7.006929 8.971746 8.262607 6.071608 45 H 4.827696 5.469870 7.274681 6.601266 4.537789 46 H 5.805244 6.863081 8.440597 6.354938 4.010038 47 H 5.388760 6.970733 8.869194 7.527264 5.132121 48 H 6.710786 8.106397 9.919723 8.072588 5.681659 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479970 5.961044 4.502702 0.000000 45 H 4.552113 7.167962 6.064817 1.778415 0.000000 46 H 3.525016 6.483680 6.129878 4.755633 4.375152 47 H 4.897467 6.913622 6.022619 4.918727 4.847416 48 H 3.518076 5.187044 4.626105 4.443804 4.750880 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361370 0.0722603 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9195971264 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000036 0.000009 -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= 39945603. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3579 3413. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2033 60. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 A.U. after 4 cycles NFock= 4 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 -0.000000069 -0.000003615 -0.000001536 2 9 -0.000001033 -0.000001360 -0.000000260 3 9 0.000001288 0.000003462 0.000001183 4 8 0.000000432 0.000000966 0.000000349 5 7 -0.000002246 0.000000450 0.000001018 6 7 -0.000002393 0.000001724 0.000001432 7 7 -0.000002891 0.000001841 0.000001599 8 7 0.000000522 -0.000000975 -0.000000913 9 7 0.000001269 0.000001198 0.000000160 10 6 -0.000003065 0.000002967 0.000002437 11 6 -0.000003025 0.000001971 0.000001968 12 6 -0.000001507 -0.000000183 0.000000297 13 6 -0.000000159 -0.000000147 0.000000044 14 6 0.000000686 -0.000001083 -0.000000729 15 6 0.000002113 -0.000000888 -0.000001072 16 6 0.000000871 -0.000001779 -0.000000904 17 6 0.000000115 -0.000002833 -0.000001235 18 6 0.000000422 -0.000001950 -0.000000997 19 6 0.000000920 0.000000782 -0.000000077 20 6 0.000000593 -0.000001127 -0.000000834 21 6 0.000000070 -0.000001862 -0.000000699 22 6 0.000000171 -0.000001155 -0.000000587 23 6 0.000001065 0.000000008 -0.000000288 24 6 0.000001429 0.000000732 -0.000000011 25 6 0.000001288 0.000000199 -0.000000353 26 6 0.000000079 0.000000425 0.000000156 27 6 0.000000581 0.000001796 0.000000688 28 6 0.000000867 0.000002207 0.000000590 29 6 0.000000281 0.000001479 0.000000620 30 6 -0.000000374 0.000000244 0.000000249 31 6 -0.000000381 -0.000000339 -0.000000002 32 1 -0.000003203 0.000003285 0.000002476 33 1 -0.000002864 0.000001018 0.000001284 34 1 0.000000464 0.000000708 0.000000011 35 1 0.000000260 -0.000001914 -0.000000966 36 1 -0.000000152 -0.000003770 -0.000001674 37 1 -0.000000495 -0.000002767 -0.000001057 38 1 -0.000000195 -0.000001673 -0.000000702 39 1 0.000001974 0.000001714 0.000000139 40 1 0.000001708 0.000000595 -0.000000236 41 1 0.000001079 0.000002395 0.000000738 42 1 0.000000359 0.000001890 0.000000727 43 1 -0.000000755 -0.000000376 0.000000062 44 1 -0.000002066 -0.000000965 0.000000213 45 1 -0.000001701 -0.000000746 0.000000176 46 1 0.000002669 -0.000000176 -0.000000872 47 1 0.000002688 -0.000001782 -0.000001629 48 1 0.000002313 -0.000000588 -0.000000980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003770 RMS 0.000001450 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 0.000000085 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= 6.37D-12 DEPred=-5.71D-11 R=-1.11D-01 Trust test=-1.11D-01 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04585 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-1.74977167D-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= 2.21330449D-03 Quartic linear search produced a step of -0.56047. Iteration 1 RMS(Cart)= 0.00002250 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 -0.00000 0.00000 3.27811 R2 3.24509 -0.00000 -0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 0.00000 0.00000 -0.00000 0.00000 2.55847 R4 2.53827 -0.00000 -0.00000 0.00000 -0.00000 2.53827 R5 2.65472 -0.00000 -0.00000 0.00000 -0.00000 2.65472 R6 1.84069 -0.00000 -0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 -0.00000 0.00000 0.00000 0.00000 2.54744 R8 2.54279 0.00000 0.00000 -0.00000 0.00000 2.54279 R9 2.73856 0.00000 -0.00000 0.00000 0.00000 2.73856 R10 2.49345 0.00000 -0.00000 0.00000 -0.00000 2.49345 R11 2.56916 -0.00000 -0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 -0.00000 -0.00000 0.00000 -0.00000 2.45928 R14 2.61010 0.00000 0.00000 0.00000 0.00000 2.61010 R15 2.18792 0.00000 0.00000 -0.00000 0.00000 2.18792 R16 2.04213 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0.00000 2.64612 R35 2.61895 -0.00000 -0.00000 0.00000 -0.00000 2.61895 R36 2.04983 -0.00000 -0.00000 -0.00000 -0.00000 2.04983 R37 2.64540 0.00000 0.00000 0.00000 0.00000 2.64540 R38 2.04852 -0.00000 -0.00000 0.00000 -0.00000 2.04852 R39 2.64358 -0.00000 -0.00000 0.00000 -0.00000 2.64358 R40 2.62105 0.00000 0.00000 0.00000 0.00000 2.62105 R41 2.04872 -0.00000 -0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63477 -0.00000 -0.00000 0.00000 -0.00000 2.63477 R44 2.63587 -0.00000 -0.00000 -0.00000 -0.00000 2.63587 R45 2.62003 0.00000 0.00000 -0.00000 0.00000 2.62003 R46 2.04525 -0.00000 -0.00000 0.00000 0.00000 2.04525 R47 2.61831 -0.00000 -0.00000 -0.00000 -0.00000 2.61831 R48 2.62919 0.00000 0.00000 -0.00000 0.00000 2.62919 R49 2.04712 0.00000 0.00000 -0.00000 0.00000 2.04712 R50 2.61670 -0.00000 -0.00000 -0.00000 -0.00000 2.61669 R51 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 A1 1.56220 0.00000 0.00000 0.00000 0.00000 1.56221 A2 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-4.044159D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963051 7.943655 6.660938 2 9 0 -2.017627 10.800376 2.891132 3 9 0 2.343927 9.541035 -0.062676 4 8 0 1.107469 8.410671 4.434442 5 7 0 1.136146 11.165376 5.059631 6 7 0 2.178852 10.894586 5.869982 7 7 0 2.712405 12.542391 4.419276 8 7 0 -0.481840 7.355692 6.489841 9 7 0 3.710794 4.230021 12.044748 10 6 0 3.096926 11.744523 5.450730 11 6 0 1.473334 12.143697 4.199516 12 6 0 -0.086397 10.390973 5.135927 13 6 0 -0.045355 9.171866 4.179308 14 6 0 -1.329322 8.305112 4.363562 15 6 0 -1.300532 7.076315 3.444783 16 6 0 -1.461616 7.858341 5.796294 17 6 0 -2.194842 7.254277 8.033338 18 6 0 -0.875559 7.013305 7.768701 19 6 0 2.937359 4.702978 11.324602 20 6 0 0.107871 6.426483 8.697199 21 6 0 -0.142391 6.376797 10.074662 22 6 0 0.779890 5.809673 10.939794 23 6 0 1.975701 5.289839 10.430400 24 6 0 2.242070 5.342108 9.058066 25 6 0 1.310284 5.908309 8.200768 26 6 0 0.057528 9.665801 2.741239 27 6 0 1.171733 9.358330 1.961514 28 6 0 1.260269 9.850203 0.668263 29 6 0 0.278756 10.647979 0.102636 30 6 0 -0.837668 10.960976 0.871638 31 6 0 -0.925919 10.468052 2.162614 32 1 0 4.074877 11.795173 5.907728 33 1 0 0.791939 12.527182 3.452295 34 1 0 0.984174 7.984361 5.301526 35 1 0 -2.195667 8.924071 4.116265 36 1 0 -2.751494 7.048881 8.935542 37 1 0 -1.056075 6.799242 10.478826 38 1 0 0.585248 5.774280 12.005620 39 1 0 3.171132 4.938415 8.671760 40 1 0 1.505858 5.946578 7.135440 41 1 0 1.964091 8.743469 2.368310 42 1 0 0.391092 11.011751 -0.911543 43 1 0 -1.638646 11.581005 0.486652 44 1 0 -0.933318 11.037679 4.900447 45 1 0 -0.173308 10.049977 6.169143 46 1 0 -0.411208 6.478185 3.653660 47 1 0 -2.187144 6.460165 3.608850 48 1 0 -1.280106 7.382855 2.396572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823497 0.000000 3 F 8.713360 5.416095 0.000000 4 O 4.663103 4.225958 4.799023 0.000000 5 N 5.454089 3.844724 5.507745 2.824904 0.000000 6 N 5.981034 5.147121 6.087346 3.062429 1.348047 7 N 7.640957 5.267167 5.406645 4.432511 2.188793 8 N 2.555657 5.212983 7.462987 2.804203 4.379164 9 N 9.344340 12.640137 13.291536 9.064872 10.174469 10 C 7.254965 5.796689 5.984982 4.013147 2.081592 11 C 6.586385 3.962725 5.069326 3.758262 1.345588 12 C 4.073102 2.989376 5.801237 2.416401 1.449184 13 C 4.022430 2.863791 4.882559 1.404818 2.478910 14 C 2.842122 2.977945 5.883184 2.440107 3.839813 15 C 3.722889 3.832673 5.626651 2.925475 5.026486 16 C 1.734703 4.171892 7.186178 2.959714 4.269370 17 C 1.717227 6.248880 9.559034 5.019419 5.935917 18 C 2.539747 6.279881 8.836571 4.123387 5.350300 19 C 8.189419 11.526212 12.386649 8.035533 9.179151 20 C 3.984812 7.573579 9.562207 4.807005 6.061877 21 C 4.697305 8.642202 10.906870 6.124613 7.050935 22 C 6.072239 9.874927 11.722782 7.013708 7.961582 23 C 6.755949 10.156439 11.327529 6.815052 8.004495 24 C 6.293453 9.271935 10.041379 5.664035 7.149895 25 C 4.977459 7.949814 9.085683 4.526385 6.126485 26 C 5.239631 2.369810 3.620101 2.354711 2.964302 27 C 6.417346 3.621561 2.346225 2.649067 3.586783 28 C 7.575190 4.072907 1.343195 4.034811 4.585761 29 C 7.799615 3.615565 2.348954 4.945387 5.057136 30 C 6.865674 2.344451 3.607177 4.793869 4.634329 31 C 5.545936 1.353885 4.062410 3.678136 3.623683 32 H 8.058160 6.870813 6.612341 4.736130 3.122827 33 H 6.738253 3.345209 4.866289 4.243799 2.134601 34 H 4.174955 4.769774 5.748637 0.974052 3.193817 35 H 2.832923 2.247925 6.200977 3.357905 4.124848 36 H 2.453406 7.151725 10.636827 6.083254 6.861630 37 H 4.418429 8.631730 11.410553 6.619080 7.296344 38 H 6.772166 10.728955 12.764214 8.034053 8.809890 39 H 7.120608 9.731467 9.907510 5.854069 7.480888 40 H 4.917786 7.347683 8.089212 3.677752 5.628634 41 H 6.583547 4.512016 2.586519 2.261295 3.714073 42 H 8.832099 4.506323 2.587884 5.988186 6.019438 43 H 7.287398 2.556273 4.508229 5.759966 5.365105 44 H 4.097820 2.295514 6.132934 3.359039 2.079503 45 H 3.530032 3.835358 6.740257 2.708672 2.046900 46 H 4.207520 4.673689 5.548241 2.578857 5.132331 47 H 3.481094 4.402418 6.595640 3.916701 5.940373 48 H 4.618617 3.531002 4.882547 3.303004 5.218969 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470714 6.433684 0.000000 9 N 9.213632 11.324314 7.629219 0.000000 10 C 1.319479 1.359539 5.757530 10.016269 0.000000 11 C 2.201929 1.320056 5.656261 11.365745 2.088283 12 C 2.433889 3.602149 3.346997 10.005388 3.473434 13 C 3.282261 4.361566 2.971123 10.019762 4.255467 14 C 4.613238 5.856039 2.478041 10.050361 5.709917 15 C 5.706741 6.850641 3.165547 10.352497 6.719645 16 C 4.741014 6.423313 1.301393 8.886040 6.000177 17 C 6.087788 8.068870 2.308039 7.753326 7.405064 18 C 5.291399 7.393438 1.381205 6.860457 6.598336 19 C 8.286388 10.449427 6.488661 1.157800 9.171215 20 C 5.678562 7.904970 2.466499 5.386240 6.910539 21 C 6.593779 8.840124 3.731542 4.830830 7.790148 22 C 7.315493 9.569810 4.876906 3.508051 8.409573 23 C 7.228545 9.448590 5.082840 2.596128 8.229046 24 C 6.402960 8.578092 4.250881 3.509154 7.398281 25 C 5.572247 7.763805 2.869477 4.832730 6.694489 26 C 3.974790 4.258984 4.436163 11.377580 4.571691 27 C 4.318621 4.307262 5.220211 11.593877 4.644880 28 C 5.384460 4.840111 6.568737 12.923464 5.462028 29 C 6.077290 5.305170 7.225929 13.985103 6.143826 30 C 5.838427 5.262093 6.684975 13.814219 6.087943 31 C 4.854493 4.757394 5.348727 12.572538 5.350174 32 H 2.099379 2.151779 6.388389 9.748184 1.080648 33 H 3.230186 2.150226 6.131354 12.296049 3.149486 34 H 3.196843 4.953865 1.989100 8.185388 4.315645 35 H 5.108313 6.105180 3.321277 10.944461 6.143881 36 H 6.963865 8.968249 3.350659 7.705472 8.270247 37 H 6.962618 9.159877 4.068339 5.637024 8.184435 38 H 8.148814 10.386758 5.836382 3.486446 9.215146 39 H 6.656617 8.724362 4.893690 3.488568 7.530182 40 H 5.151416 7.234504 2.520584 5.648860 6.243869 41 H 4.115232 4.381581 4.989542 10.819225 4.448703 42 H 7.014192 6.012403 8.301161 14.995925 6.952482 43 H 6.635111 5.943184 7.431672 14.705205 6.862539 44 H 3.262833 3.973283 4.035719 10.906558 4.128596 45 H 2.517045 4.195413 2.730790 9.136787 3.752603 46 H 5.578987 6.864235 2.969668 9.615378 6.578053 47 H 6.621082 7.852123 3.465565 10.532027 7.696645 48 H 6.030027 6.830248 4.170470 11.310913 6.892782 11 12 13 14 15 11 C 0.000000 12 C 2.526196 0.000000 13 C 3.337454 1.550170 0.000000 14 C 4.755684 2.547985 1.560060 0.000000 15 C 5.826003 3.914211 2.550751 1.534577 0.000000 16 C 5.433959 2.956609 2.519085 1.506594 2.483368 17 C 7.215271 4.762289 4.811548 3.914158 4.678280 18 C 6.676624 4.354643 4.269938 3.670101 4.345209 19 C 10.405505 8.932865 8.939953 8.923901 9.256565 20 C 7.401363 5.332689 5.288851 4.937122 5.476656 21 C 8.389580 6.364577 6.525107 6.143604 6.766529 22 C 9.275348 7.444705 7.595363 7.343215 7.880846 23 C 9.276403 7.635788 7.630921 7.538008 7.919852 24 C 8.393931 6.804114 6.610721 6.600954 6.860500 25 C 7.410578 5.606982 5.353569 5.237970 5.549775 26 C 3.204847 2.506216 1.524008 2.531158 3.007447 27 C 3.585789 3.567371 2.536667 3.624138 3.676924 28 C 4.216071 4.697442 3.806866 4.769541 4.686280 29 C 4.522014 5.053059 4.347782 5.121565 5.140124 30 C 4.220702 4.367318 3.843092 4.414620 4.682511 31 C 3.565553 3.090522 2.553927 3.112108 3.645294 32 H 3.131690 4.459109 5.181262 6.615915 7.564968 33 H 1.081526 2.858230 3.533801 4.812071 5.838701 34 H 4.330563 2.639190 1.931183 2.516927 3.080897 35 H 4.882058 2.764151 2.165461 1.093078 2.160175 36 H 8.138567 5.719213 5.869584 4.950120 5.679303 37 H 8.625013 6.510559 6.806970 6.303869 7.043742 38 H 10.114022 8.304074 8.555256 8.274765 8.862245 39 H 8.648674 7.269387 6.960604 7.081617 7.203311 40 H 6.857477 5.126985 4.641924 4.613484 4.772115 41 H 3.893034 3.818177 2.738816 3.875534 3.820466 42 H 5.345603 6.097972 5.430693 6.173529 6.109568 43 H 4.877130 5.043948 4.688095 5.085036 5.399730 44 H 2.739810 1.091309 2.188556 2.812825 4.236296 45 H 3.312781 1.091497 2.178737 2.764244 4.187534 46 H 5.995622 4.196728 2.768767 2.164384 1.091919 47 H 6.786053 4.711300 3.502285 2.170087 1.092080 48 H 5.787716 4.240022 2.811285 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737537 6.609163 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715905 3.024819 2.502026 3.721409 1.400894 22 C 5.973021 4.402658 3.774264 2.455102 2.421011 23 C 6.315638 5.195994 4.264347 1.438329 2.790114 24 C 5.539664 4.938891 3.764966 2.455423 2.420930 25 C 4.155424 3.758400 2.487088 3.722705 1.400266 26 C 3.861097 6.236580 5.760361 10.324590 6.780057 27 C 4.887743 7.254509 6.588927 10.604581 7.422734 28 C 6.137823 8.539377 7.938890 11.952578 8.804186 29 C 6.574854 8.973958 8.562234 12.974734 9.576885 30 C 5.853878 8.177499 7.947013 12.754521 9.093683 31 C 4.505685 6.812042 6.585289 11.493607 7.752664 32 H 6.794395 8.027909 7.129957 8.996427 7.234716 33 H 5.689544 7.596732 7.198246 11.304610 8.074372 34 H 2.498513 4.254641 3.238597 7.131610 3.837381 35 H 2.120639 4.258130 4.328279 9.804372 5.703436 36 H 3.489110 1.079825 2.209506 6.601055 2.936010 37 H 4.817911 2.735738 2.724553 4.588809 2.160536 38 H 6.862119 5.069350 4.649797 2.672808 3.405717 39 H 6.185193 5.879156 4.636419 2.673509 3.405666 40 H 3.775454 4.026348 2.685158 4.598349 2.150295 41 H 4.926459 7.183799 6.342027 9.873600 6.990623 42 H 7.640131 10.040745 9.640468 14.000262 10.650485 43 H 6.487054 8.716788 8.629857 13.627481 9.850507 44 H 3.345120 5.071546 4.942247 9.817349 6.063210 45 H 2.569440 3.921450 3.503302 8.052665 4.427170 46 H 2.756641 4.792207 4.175588 8.556144 5.070443 47 H 2.695589 4.495194 4.396656 9.427675 5.582072 48 H 3.437608 5.711953 5.400000 10.231250 6.522195 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428475 1.398923 0.000000 25 C 2.416863 2.791650 2.407601 1.387000 0.000000 26 C 8.039690 9.088885 9.052714 7.960455 6.744969 27 C 8.742976 9.662091 9.429793 8.224154 7.130928 28 C 10.124838 11.048122 10.798522 9.574740 8.501745 29 C 10.856411 11.878734 11.758060 10.592761 9.439717 30 C 10.305035 11.424543 11.465023 10.395867 9.157472 31 C 8.941632 10.082121 10.177896 9.157440 7.889941 32 H 8.031655 8.485566 8.196369 7.411198 6.896098 33 H 9.086030 10.059210 10.122962 9.227829 8.162484 34 H 5.161031 6.046575 5.877833 4.761869 3.580775 35 H 6.797576 8.069322 8.395014 7.546215 6.170063 36 H 2.925186 4.245390 5.260723 5.278615 4.282387 37 H 1.084723 2.136002 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875115 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332243 9.136730 8.770689 7.509951 6.517911 42 H 11.935833 12.948628 12.801990 11.617404 10.484477 43 H 11.011471 12.183011 12.309362 11.289505 10.019144 44 H 7.008700 8.169506 8.490019 7.733590 6.498946 45 H 5.361557 6.453517 6.740583 6.028595 4.845819 46 H 6.427426 7.413053 7.282424 6.126839 4.895353 47 H 6.781939 7.935311 8.076663 7.110692 5.798470 48 H 7.826853 8.927773 8.917589 7.806784 6.524807 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540755 5.471658 6.257549 7.030340 7.084573 33 H 3.038496 3.522540 3.890550 3.874916 3.430511 34 H 3.200153 3.616441 5.002471 5.883955 5.639437 35 H 2.741852 4.021308 4.968896 5.020343 4.064572 36 H 7.287542 8.328405 9.606745 10.007804 9.164811 37 H 8.326316 9.168242 10.531902 11.147191 10.472144 38 H 10.062364 10.680517 12.066667 12.865764 12.364952 39 H 8.198401 8.280135 9.582955 10.695552 10.638778 40 H 5.936268 6.206544 7.557974 8.548057 8.358918 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166664 1.083613 44 H 2.743357 3.986073 4.912566 4.963868 4.030674 45 H 3.457080 4.471202 5.688122 6.112648 5.416165 46 H 3.348600 3.696525 4.803846 5.520236 5.293102 47 H 4.008416 4.732349 5.658980 5.992660 5.437896 48 H 2.668315 3.178568 3.940605 4.284066 3.914604 31 32 33 34 35 31 C 0.000000 32 H 6.387102 0.000000 33 H 2.975622 4.164453 0.000000 34 H 4.435081 4.943906 4.908546 0.000000 35 H 2.795155 7.125467 4.727478 3.521262 0.000000 36 H 7.803589 8.848406 8.522540 5.294943 5.201030 37 H 9.090462 8.495936 9.251842 5.689602 6.804098 38 H 11.009082 9.252727 10.899714 7.070253 8.938489 39 H 9.472681 7.447936 9.512767 5.041731 8.089531 40 H 7.147465 6.504859 7.574931 2.790691 5.628692 41 H 3.371744 5.127942 4.106757 3.184374 4.515701 42 H 3.388299 7.790152 4.636841 6.936790 6.027320 43 H 2.134360 7.878976 3.949434 6.557289 4.532511 44 H 2.796473 5.164342 2.700421 3.627725 2.583757 45 H 4.097985 4.600121 3.801250 2.521764 3.093850 46 H 4.290360 7.312738 6.170776 2.632702 3.062786 47 H 4.443584 8.541665 6.760778 3.904559 2.515626 48 H 3.114262 7.776414 5.645531 3.731961 2.484139 36 37 38 39 40 36 H 0.000000 37 H 2.306186 0.000000 38 H 4.709972 2.464870 0.000000 39 H 6.292944 4.959580 4.301173 0.000000 40 H 4.751893 4.297530 4.959422 2.479881 0.000000 41 H 8.260564 8.870282 10.178165 7.461157 5.545999 42 H 11.070017 12.230292 13.939939 11.681341 9.573537 43 H 9.652063 11.092709 13.090087 11.586800 9.265044 44 H 5.958041 7.006977 8.971783 8.262586 6.071579 45 H 4.827690 5.469912 7.274714 6.601245 4.537754 46 H 5.805248 6.863077 8.440594 6.354948 4.010054 47 H 5.388760 6.970715 8.869179 7.527277 5.132141 48 H 6.710787 8.106395 9.919721 8.072595 5.681669 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479967 5.961038 4.502697 0.000000 45 H 4.552117 7.167961 6.064813 1.778415 0.000000 46 H 3.525008 6.483671 6.129871 4.755635 4.375151 47 H 4.897465 6.913623 6.022621 4.918732 4.847410 48 H 3.518080 5.187043 4.626101 4.443804 4.750878 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361367 0.0722604 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9199528837 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000029 0.000016 -0.000016 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. B after Tr= -0.000022 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2215. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2036 1039. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2215. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2391 71. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000032 -0.000003343 -0.000001527 2 9 -0.000000997 -0.000001440 -0.000000328 3 9 0.000001304 0.000003425 0.000001151 4 8 0.000000552 0.000001014 0.000000198 5 7 -0.000002242 0.000000958 0.000001025 6 7 -0.000002280 0.000001486 0.000001495 7 7 -0.000003485 0.000002525 0.000002149 8 7 0.000000699 -0.000000946 -0.000000548 9 7 0.000001262 0.000001207 0.000000215 10 6 -0.000002946 0.000002456 0.000002046 11 6 -0.000002713 0.000001447 0.000001418 12 6 -0.000001601 -0.000000234 0.000000407 13 6 -0.000000040 -0.000000088 0.000000085 14 6 0.000000645 -0.000001191 -0.000000754 15 6 0.000002139 -0.000000932 -0.000001105 16 6 0.000000411 -0.000001778 -0.000000991 17 6 0.000000131 -0.000003206 -0.000001515 18 6 0.000000447 -0.000001751 -0.000000829 19 6 0.000000882 0.000000819 -0.000000222 20 6 0.000000559 -0.000001119 -0.000000755 21 6 0.000000096 -0.000001773 -0.000000799 22 6 0.000000312 -0.000001222 -0.000000637 23 6 0.000001017 0.000000038 -0.000000239 24 6 0.000001419 0.000000739 0.000000025 25 6 0.000001285 0.000000069 -0.000000290 26 6 0.000000063 0.000000566 0.000000244 27 6 0.000000742 0.000001733 0.000000559 28 6 0.000000808 0.000002240 0.000000677 29 6 0.000000232 0.000001487 0.000000635 30 6 -0.000000315 0.000000226 0.000000251 31 6 -0.000000516 -0.000000101 -0.000000040 32 1 -0.000003177 0.000003301 0.000002499 33 1 -0.000002828 0.000000974 0.000001387 34 1 0.000000549 0.000000637 0.000000165 35 1 0.000000188 -0.000001919 -0.000000935 36 1 -0.000000109 -0.000003861 -0.000001708 37 1 -0.000000506 -0.000002734 -0.000001060 38 1 -0.000000197 -0.000001651 -0.000000704 39 1 0.000001941 0.000001718 0.000000143 40 1 0.000001690 0.000000604 -0.000000272 41 1 0.000001079 0.000002362 0.000000751 42 1 0.000000355 0.000001880 0.000000742 43 1 -0.000000730 -0.000000388 0.000000073 44 1 -0.000002091 -0.000001012 0.000000190 45 1 -0.000001687 -0.000000675 0.000000258 46 1 0.000002640 -0.000000171 -0.000000882 47 1 0.000002664 -0.000001782 -0.000001640 48 1 0.000002316 -0.000000593 -0.000001004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003861 RMS 0.000001445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000058 Search for a local minimum. Step number 254 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 254 DE= 1.00D-11 DEPred=-4.04D-11 R=-2.47D-01 Trust test=-2.47D-01 RLast= 8.61D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04585 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-6.61118672D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21330453D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003121 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 -0.00000 0.00000 0.00000 0.00000 3.27812 R2 3.24509 -0.00000 0.00000 0.00000 0.00000 3.24509 R3 2.55847 -0.00000 0.00000 0.00000 0.00000 2.55847 R4 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 0.00000 0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 0.00000 0.00000 0.00000 0.00000 1.84069 R7 2.54744 0.00000 0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 -0.00000 0.00000 0.00000 0.00000 2.54279 R9 2.73856 0.00000 0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 -0.00000 0.00000 0.00000 0.00000 2.49345 R11 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R12 2.49454 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 0.00000 0.00000 -0.00000 -0.00000 2.45928 R14 2.61010 0.00000 0.00000 0.00000 0.00000 2.61010 R15 2.18792 0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R17 2.04379 -0.00000 0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 0.00000 0.00000 0.00000 0.00000 2.92940 R19 2.06227 0.00000 0.00000 -0.00000 -0.00000 2.06227 R20 2.06263 0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.94809 0.00000 0.00000 -0.00000 -0.00000 2.94808 R22 2.87996 0.00000 0.00000 0.00000 0.00000 2.87996 R23 2.89993 0.00000 0.00000 0.00000 0.00000 2.89993 R24 2.84705 0.00000 0.00000 0.00000 0.00000 2.84705 R25 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 R26 2.06343 0.00000 0.00000 0.00000 0.00000 2.06343 R27 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R28 2.06416 0.00000 0.00000 -0.00000 -0.00000 2.06416 R29 2.58320 -0.00000 0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R31 2.78605 -0.00000 0.00000 -0.00000 -0.00000 2.78605 R32 2.71805 -0.00000 0.00000 -0.00000 -0.00000 2.71805 R33 2.64731 -0.00000 0.00000 0.00000 0.00000 2.64731 R34 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R35 2.61895 -0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R37 2.64540 -0.00000 0.00000 -0.00000 -0.00000 2.64540 R38 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 R39 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R40 2.62105 -0.00000 0.00000 -0.00000 -0.00000 2.62105 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63477 0.00000 0.00000 0.00000 0.00000 2.63477 R44 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R45 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R46 2.04525 0.00000 0.00000 0.00000 0.00000 2.04525 R47 2.61831 -0.00000 0.00000 -0.00000 -0.00000 2.61831 R48 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R49 2.04712 -0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61669 -0.00000 0.00000 -0.00000 -0.00000 2.61669 R51 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 A1 1.56221 0.00000 0.00000 -0.00000 -0.00000 1.56220 A2 1.87019 -0.00000 0.00000 -0.00000 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-1.03971 D48 -0.02296 0.00000 0.00000 0.00000 0.00000 -0.02296 D49 -3.13182 0.00000 0.00000 -0.00000 -0.00000 -3.13182 D50 2.04625 -0.00000 0.00000 0.00000 0.00000 2.04625 D51 -1.06261 -0.00000 0.00000 0.00000 0.00000 -1.06261 D52 -2.12453 0.00000 0.00000 -0.00000 -0.00000 -2.12453 D53 1.04980 0.00000 0.00000 -0.00000 -0.00000 1.04980 D54 1.01251 0.00000 0.00000 -0.00000 -0.00000 1.01250 D55 3.10675 0.00000 0.00000 -0.00000 -0.00000 3.10675 D56 -1.08237 0.00000 0.00000 -0.00000 -0.00000 -1.08238 D57 -1.12039 -0.00000 0.00000 -0.00001 -0.00001 -1.12040 D58 0.97385 -0.00000 0.00000 -0.00001 -0.00001 0.97384 D59 3.06792 -0.00000 0.00000 -0.00001 -0.00001 3.06791 D60 3.09418 0.00000 0.00000 -0.00001 -0.00001 3.09418 D61 -1.09476 0.00000 0.00000 -0.00001 -0.00001 -1.09476 D62 0.99931 0.00000 0.00000 -0.00001 -0.00001 0.99930 D63 2.35132 0.00000 0.00000 0.00005 0.00005 2.35137 D64 -0.81224 0.00000 0.00000 0.00004 0.00004 -0.81220 D65 -1.79297 0.00000 0.00000 0.00005 0.00005 -1.79293 D66 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-0.00000 0.02546 D103 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D104 3.13583 0.00000 0.00000 0.00000 0.00000 3.13583 D105 -0.02050 0.00000 0.00000 -0.00000 -0.00000 -0.02050 D106 3.10838 0.00000 0.00000 0.00000 0.00000 3.10838 D107 -3.13041 -0.00000 0.00000 -0.00000 -0.00000 -3.13041 D108 -0.00154 -0.00000 0.00000 -0.00000 -0.00000 -0.00154 D109 3.14065 0.00000 0.00000 0.00000 0.00000 3.14065 D110 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D111 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D112 -3.13437 -0.00000 0.00000 -0.00000 -0.00000 -3.13437 D113 -3.14079 -0.00000 0.00000 -0.00000 -0.00000 -3.14079 D114 -0.00006 -0.00000 0.00000 -0.00000 -0.00000 -0.00006 D115 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D116 3.13938 -0.00000 0.00000 0.00000 0.00000 3.13938 D117 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D118 3.14050 -0.00000 0.00000 0.00000 0.00000 3.14050 D119 -3.14066 -0.00000 0.00000 -0.00000 -0.00000 -3.14066 D120 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 D121 3.13044 0.00000 0.00000 0.00000 0.00000 3.13044 D122 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D123 -0.01003 0.00000 0.00000 0.00000 0.00000 -0.01003 D124 -3.13907 0.00000 0.00000 -0.00000 -0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.346863D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963071 7.943595 6.660919 2 9 0 -2.017614 10.800398 2.891150 3 9 0 2.343914 9.541023 -0.062684 4 8 0 1.107464 8.410650 4.434432 5 7 0 1.136168 11.165360 5.059628 6 7 0 2.178885 10.894560 5.869959 7 7 0 2.712417 12.542381 4.419265 8 7 0 -0.481842 7.355702 6.489846 9 7 0 3.710804 4.230080 12.044772 10 6 0 3.096953 11.744500 5.450703 11 6 0 1.473343 12.143691 4.199518 12 6 0 -0.086377 10.390962 5.135936 13 6 0 -0.045353 9.171859 4.179310 14 6 0 -1.329329 8.305119 4.363565 15 6 0 -1.300562 7.076331 3.444772 16 6 0 -1.461622 7.858333 5.796292 17 6 0 -2.194862 7.254215 8.033318 18 6 0 -0.875567 7.013286 7.768696 19 6 0 2.937368 4.703024 11.324619 20 6 0 0.107866 6.426481 8.697199 21 6 0 -0.142409 6.376778 10.074659 22 6 0 0.779876 5.809669 10.939796 23 6 0 1.975706 5.289869 10.430412 24 6 0 2.242088 5.342154 9.058081 25 6 0 1.310298 5.908340 8.200778 26 6 0 0.057529 9.665801 2.741243 27 6 0 1.171726 9.358322 1.961512 28 6 0 1.260262 9.850200 0.668262 29 6 0 0.278756 10.647990 0.102644 30 6 0 -0.837661 10.960996 0.871653 31 6 0 -0.925912 10.468067 2.162626 32 1 0 4.074911 11.795144 5.907687 33 1 0 0.791937 12.527184 3.452312 34 1 0 0.984172 7.984347 5.301520 35 1 0 -2.195667 8.924093 4.116279 36 1 0 -2.751520 7.048792 8.935512 37 1 0 -1.056107 6.799198 10.478817 38 1 0 0.585223 5.774264 12.005620 39 1 0 3.171163 4.938487 8.671782 40 1 0 1.505883 5.946622 7.135452 41 1 0 1.964079 8.743449 2.368300 42 1 0 0.391092 11.011766 -0.911534 43 1 0 -1.638633 11.581036 0.486673 44 1 0 -0.933299 11.037672 4.900469 45 1 0 -0.173277 10.049961 6.169151 46 1 0 -0.411240 6.478191 3.653635 47 1 0 -2.187177 6.460188 3.608843 48 1 0 -1.280144 7.382881 2.396564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823523 0.000000 3 F 8.713363 5.416095 0.000000 4 O 4.663115 4.225959 4.799021 0.000000 5 N 5.454142 3.844715 5.507740 2.824911 0.000000 6 N 5.981097 5.147113 6.087327 3.062432 1.348047 7 N 7.641009 5.267147 5.406645 4.432528 2.188793 8 N 2.555657 5.212978 7.462986 2.804200 4.379153 9 N 9.344339 12.640121 13.291538 9.064867 10.174434 10 C 7.255026 5.796675 5.984966 4.013157 2.081591 11 C 6.586431 3.962706 5.069333 3.758277 1.345588 12 C 4.073149 2.989377 5.801237 2.416402 1.449184 13 C 4.022449 2.863793 4.882559 1.404818 2.478911 14 C 2.842121 2.977945 5.883183 2.440107 3.839812 15 C 3.722860 3.832667 5.626647 2.925478 5.026487 16 C 1.734704 4.171897 7.186177 2.959716 4.269381 17 C 1.717227 6.248897 9.559038 5.019430 5.935962 18 C 2.539747 6.279884 8.836573 4.123391 5.350313 19 C 8.189419 11.526197 12.386650 8.035528 9.179119 20 C 3.984812 7.573574 9.562208 4.807006 6.061873 21 C 4.697305 8.642200 10.906877 6.124621 7.050945 22 C 6.072239 9.874919 11.722789 7.013713 7.961580 23 C 6.755949 10.156427 11.327530 6.815049 8.004470 24 C 6.293454 9.271921 10.041375 5.664024 7.149854 25 C 4.977460 7.949803 9.085678 4.526373 6.126451 26 C 5.239645 2.369810 3.620101 2.354710 2.964296 27 C 6.417354 3.621561 2.346224 2.649065 3.586778 28 C 7.575198 4.072908 1.343195 4.034810 4.585754 29 C 7.799626 3.615565 2.348954 4.945385 5.057125 30 C 6.865689 2.344451 3.607177 4.793868 4.634318 31 C 5.545955 1.353885 4.062410 3.678136 3.623673 32 H 8.058224 6.870799 6.612318 4.736140 3.122826 33 H 6.738288 3.345185 4.866311 4.243815 2.134601 34 H 4.174968 4.769775 5.748636 0.974052 3.193816 35 H 2.832927 2.247925 6.200978 3.357905 4.124841 36 H 2.453405 7.151747 10.636831 6.083267 6.861686 37 H 4.418428 8.631732 11.410565 6.619094 7.296373 38 H 6.772165 10.728949 12.764224 8.034062 8.809896 39 H 7.120609 9.731450 9.907500 5.854050 7.480829 40 H 4.917788 7.347671 8.089201 3.677727 5.628585 41 H 6.583551 4.512017 2.586519 2.261293 3.714073 42 H 8.832108 4.506323 2.587884 5.988184 6.019427 43 H 7.287415 2.556273 4.508229 5.759965 5.365093 44 H 4.097862 2.295518 6.132941 3.359040 2.079502 45 H 3.530094 3.835365 6.740254 2.708669 2.046901 46 H 4.207494 4.673682 5.548228 2.578858 5.132334 47 H 3.481046 4.402415 6.595637 3.916703 5.940374 48 H 4.618589 3.530992 4.882547 3.303012 5.218968 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470709 6.433680 0.000000 9 N 9.213597 11.324287 7.629220 0.000000 10 C 1.319479 1.359539 5.757529 10.016240 0.000000 11 C 2.201929 1.320056 5.656252 11.365715 2.088283 12 C 2.433889 3.602149 3.346979 10.005352 3.473434 13 C 3.282260 4.361570 2.971115 10.019750 4.255468 14 C 4.613241 5.856040 2.478043 10.050365 5.709920 15 C 5.706746 6.850645 3.165568 10.352533 6.719650 16 C 4.741033 6.423326 1.301393 8.886040 6.000195 17 C 6.087847 8.068919 2.308038 7.753325 7.405124 18 C 5.291424 7.393458 1.381205 6.860457 6.598363 19 C 8.286358 10.449404 6.488662 1.157800 9.171191 20 C 5.678568 7.904976 2.466499 5.386240 6.910550 21 C 6.593804 8.840146 3.731541 4.830829 7.790178 22 C 7.315503 9.569820 4.876906 3.508050 8.409590 23 C 7.228524 9.448575 5.082840 2.596128 8.229031 24 C 6.402915 8.578059 4.250882 3.509154 7.398243 25 C 5.572212 7.763780 2.869479 4.832730 6.694461 26 C 3.974779 4.258979 4.436159 11.377572 4.571681 27 C 4.318606 4.307263 5.220209 11.593874 4.644869 28 C 5.384442 4.840105 6.568735 12.923462 5.462010 29 C 6.077271 5.305153 7.225927 13.985097 6.143803 30 C 5.838410 5.262070 6.684972 13.814209 6.087920 31 C 4.854480 4.757377 5.348723 12.572526 5.350157 32 H 2.099379 2.151779 6.388392 9.748158 1.080648 33 H 3.230186 2.150226 6.131341 12.296019 3.149486 34 H 3.196842 4.953875 1.989098 8.185382 4.315652 35 H 5.108311 6.105171 3.321274 10.944458 6.143877 36 H 6.963939 8.968312 3.350659 7.705470 8.270321 37 H 6.962667 9.159918 4.068337 5.637022 8.184489 38 H 8.148835 10.386778 5.836381 3.486444 9.215175 39 H 6.656547 8.724308 4.893692 3.488569 7.530117 40 H 5.151358 7.234462 2.520588 5.648860 6.243819 41 H 4.115220 4.381593 4.989540 10.819226 4.448699 42 H 7.014171 6.012383 8.301159 14.995920 6.952457 43 H 6.635094 5.943156 7.431668 14.705192 6.862514 44 H 3.262833 3.973280 4.035695 10.906515 4.128595 45 H 2.517048 4.195413 2.730767 9.136741 3.752604 46 H 5.578993 6.864243 2.969698 9.615427 6.578062 47 H 6.621088 7.852126 3.465587 10.532068 7.696651 48 H 6.030029 6.830250 4.170489 11.310952 6.892784 11 12 13 14 15 11 C 0.000000 12 C 2.526196 0.000000 13 C 3.337458 1.550170 0.000000 14 C 4.755682 2.547984 1.560059 0.000000 15 C 5.826004 3.914212 2.550751 1.534577 0.000000 16 C 5.433967 2.956615 2.519088 1.506595 2.483368 17 C 7.215311 4.762321 4.811562 3.914158 4.678265 18 C 6.676636 4.354646 4.269940 3.670103 4.345217 19 C 10.405477 8.932831 8.939942 8.923905 9.256599 20 C 7.401361 5.332676 5.288847 4.937125 5.476675 21 C 8.389590 6.364574 6.525109 6.143605 6.766543 22 C 9.275348 7.444692 7.595361 7.343217 7.880866 23 C 9.276383 7.635759 7.630911 7.538012 7.919882 24 C 8.393896 6.804074 6.610706 6.600959 6.860537 25 C 7.410550 5.606947 5.353555 5.237975 5.549809 26 C 3.204845 2.506216 1.524008 2.531158 3.007444 27 C 3.585795 3.567371 2.536667 3.624138 3.676921 28 C 4.216073 4.697443 3.806866 4.769541 4.686275 29 C 4.522006 5.053060 4.347782 5.121565 5.140117 30 C 4.220686 4.367319 3.843092 4.414620 4.682504 31 C 3.565539 3.090523 2.553928 3.112108 3.645289 32 H 3.131690 4.459109 5.181263 6.615920 7.564976 33 H 1.081526 2.858228 3.533806 4.812066 5.838698 34 H 4.330570 2.639184 1.931182 2.516932 3.080911 35 H 4.882047 2.764147 2.165460 1.093078 2.160176 36 H 8.138618 5.719254 5.869601 4.950120 5.679283 37 H 8.625040 6.510570 6.806977 6.303869 7.043746 38 H 10.114029 8.304066 8.555256 8.274766 8.862262 39 H 8.648624 7.269337 6.960583 7.081623 7.203356 40 H 6.857436 5.126940 4.641903 4.613491 4.772158 41 H 3.893048 3.818177 2.738815 3.875532 3.820465 42 H 5.345594 6.097972 5.430694 6.173528 6.109562 43 H 4.877109 5.043949 4.688096 5.085036 5.399723 44 H 2.739806 1.091309 2.188556 2.812819 4.236291 45 H 3.312780 1.091497 2.178737 2.764249 4.187539 46 H 5.995626 4.196728 2.768765 2.164383 1.091919 47 H 6.786052 4.711301 3.502286 2.170087 1.092080 48 H 5.787715 4.240022 2.811287 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430408 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737537 6.609162 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228441 0.000000 21 C 4.715904 3.024819 2.502025 3.721408 1.400894 22 C 5.973020 4.402658 3.774263 2.455101 2.421011 23 C 6.315639 5.195993 4.264347 1.438328 2.790114 24 C 5.539665 4.938890 3.764966 2.455422 2.420930 25 C 4.155426 3.758399 2.487088 3.722705 1.400266 26 C 3.861099 6.236591 5.760364 10.324581 6.780055 27 C 4.887743 7.254516 6.588930 10.604578 7.422734 28 C 6.137824 8.539383 7.938892 11.952575 8.804186 29 C 6.574856 8.973966 8.562236 12.974728 9.576885 30 C 5.853881 8.177510 7.947016 12.754512 9.093681 31 C 4.505688 6.812055 6.585291 11.493596 7.752661 32 H 6.794416 8.027975 7.129990 8.996406 7.234733 33 H 5.689546 7.596761 7.198250 11.304582 8.074365 34 H 2.498517 4.254652 3.238603 7.131604 3.837381 35 H 2.120639 4.258131 4.328278 9.804368 5.703434 36 H 3.489111 1.079825 2.209506 6.601054 2.936010 37 H 4.817909 2.735739 2.724552 4.588809 2.160536 38 H 6.862119 5.069350 4.649797 2.672808 3.405716 39 H 6.185195 5.879155 4.636419 2.673509 3.405666 40 H 3.775457 4.026348 2.685159 4.598348 2.150296 41 H 4.926458 7.183803 6.342029 9.873600 6.990624 42 H 7.640132 10.040753 9.640470 14.000257 10.650484 43 H 6.487057 8.716800 8.629859 13.627469 9.850504 44 H 3.345119 5.071570 4.942240 9.817308 6.063190 45 H 2.569453 3.921494 3.503306 8.052621 4.427152 46 H 2.756642 4.792196 4.175603 8.556190 5.070472 47 H 2.695585 4.495166 4.396660 9.427714 5.582090 48 H 3.437607 5.711940 5.400008 10.231286 6.522214 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428474 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039692 9.088884 9.052707 7.960444 6.744959 27 C 8.742981 9.662095 9.429791 8.224145 7.130920 28 C 10.124843 11.048125 10.798520 9.574733 8.501738 29 C 10.856414 11.878735 11.758056 10.592753 9.439710 30 C 10.305036 11.424540 11.465016 10.395857 9.157463 31 C 8.941632 10.082117 10.177887 9.157428 7.889931 32 H 8.031696 8.485593 8.196359 7.411160 6.896072 33 H 9.086032 10.059203 10.122939 9.227796 8.162457 34 H 5.161039 6.046579 5.877829 4.761857 3.580762 35 H 6.797571 8.069317 8.395011 7.546215 6.170063 36 H 2.925187 4.245391 5.260722 5.278613 4.282386 37 H 1.084724 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408798 3.875633 39 H 3.875114 3.408974 2.155311 1.084138 2.150646 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332250 9.136736 8.770689 7.509944 6.517903 42 H 11.935836 12.948629 12.801986 11.617397 10.484471 43 H 11.011470 12.183006 12.309353 11.289494 10.019136 44 H 7.008686 8.169483 8.489983 7.733546 6.498908 45 H 5.361550 6.453498 6.740545 6.028545 4.845774 46 H 6.427450 7.413085 7.282467 6.126889 4.895399 47 H 6.781948 7.935330 8.076697 7.110737 5.798511 48 H 7.826866 8.927793 8.917621 7.806823 6.524841 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540743 5.471644 6.257526 7.030312 7.084547 33 H 3.038500 3.522558 3.890566 3.874920 3.430501 34 H 3.200153 3.616440 5.002471 5.883954 5.639436 35 H 2.741852 4.021308 4.968898 5.020345 4.064574 36 H 7.287556 8.328413 9.606753 10.007814 9.164826 37 H 8.326323 9.168252 10.531912 11.147198 10.472149 38 H 10.062366 10.680523 12.066674 12.865767 12.364951 39 H 8.198385 8.280121 9.582943 10.695539 10.638764 40 H 5.936253 6.206530 7.557962 8.548046 8.358907 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874755 3.381178 2.166664 1.083613 44 H 2.743361 3.986078 4.912573 4.963875 4.030681 45 H 3.457080 4.471199 5.688120 6.112649 5.416168 46 H 3.348592 3.696515 4.803834 5.520222 5.293090 47 H 4.008415 4.732347 5.658978 5.992657 5.437893 48 H 2.668314 3.178570 3.940603 4.284060 3.914595 31 32 33 34 35 31 C 0.000000 32 H 6.387084 0.000000 33 H 2.975610 4.164453 0.000000 34 H 4.435081 4.943913 4.908553 0.000000 35 H 2.795156 7.125464 4.727462 3.521264 0.000000 36 H 7.803606 8.848489 8.522578 5.294956 5.201031 37 H 9.090466 8.496002 9.251857 5.689615 6.804092 38 H 11.009080 9.252767 10.899712 7.070261 8.938483 39 H 9.472665 7.447867 9.512723 5.041711 8.089532 40 H 7.147453 6.504808 7.574895 2.790665 5.628695 41 H 3.371744 5.127935 4.106781 3.184373 4.515701 42 H 3.388299 7.790121 4.636844 6.936790 6.027322 43 H 2.134360 7.878948 3.949415 6.557289 4.532513 44 H 2.796478 5.164341 2.700415 3.627717 2.583747 45 H 4.097988 4.600123 3.801247 2.521752 3.093852 46 H 4.290350 7.312749 6.170777 2.632719 3.062786 47 H 4.443583 8.541674 6.760774 3.904571 2.515629 48 H 3.114255 7.776417 5.645527 3.731978 2.484138 36 37 38 39 40 36 H 0.000000 37 H 2.306191 0.000000 38 H 4.709973 2.464870 0.000000 39 H 6.292942 4.959580 4.301173 0.000000 40 H 4.751892 4.297531 4.959421 2.479880 0.000000 41 H 8.260569 8.870294 10.178174 7.461143 5.545982 42 H 11.070027 12.230299 13.939942 11.681329 9.573527 43 H 9.652079 11.092712 13.090083 11.586786 9.265035 44 H 5.958076 7.006976 8.971764 8.262534 6.071536 45 H 4.827744 5.469925 7.274702 6.601182 4.537699 46 H 5.805232 6.863091 8.440623 6.355006 4.010109 47 H 5.388724 6.970710 8.869192 7.527333 5.132194 48 H 6.710768 8.106398 9.919738 8.072642 5.681711 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479971 5.961046 4.502703 0.000000 45 H 4.552113 7.167962 6.064817 1.778415 0.000000 46 H 3.525000 6.483657 6.129859 4.755630 4.375156 47 H 4.897464 6.913620 6.022618 4.918727 4.847416 48 H 3.518086 5.187037 4.626090 4.443798 4.750882 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775862 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361362 0.0722606 0.0650451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9195873047 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.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= 39945603. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1630 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 1278 224. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000045 -0.000003534 -0.000001596 2 9 -0.000000988 -0.000001408 -0.000000289 3 9 0.000001474 0.000003409 0.000001031 4 8 0.000000546 0.000000810 0.000000618 5 7 -0.000002435 0.000000878 0.000001091 6 7 -0.000002312 0.000001772 0.000001448 7 7 -0.000002928 0.000002484 0.000002096 8 7 0.000000659 -0.000001172 -0.000000932 9 7 0.000001261 0.000001214 0.000000107 10 6 -0.000002894 0.000002524 0.000002130 11 6 -0.000002927 0.000001290 0.000001651 12 6 -0.000001611 -0.000000582 0.000000231 13 6 -0.000000212 0.000000435 -0.000000075 14 6 0.000000600 -0.000001305 -0.000000760 15 6 0.000002293 -0.000000914 -0.000001042 16 6 0.000000545 -0.000001508 -0.000000780 17 6 0.000000049 -0.000002808 -0.000001275 18 6 0.000000419 -0.000001836 -0.000001111 19 6 0.000001053 0.000000663 0.000000113 20 6 0.000000603 -0.000001191 -0.000000657 21 6 0.000000034 -0.000001716 -0.000000804 22 6 0.000000271 -0.000001212 -0.000000536 23 6 0.000000872 0.000000121 -0.000000236 24 6 0.000001480 0.000000719 -0.000000184 25 6 0.000001274 0.000000091 -0.000000421 26 6 0.000000079 0.000000465 0.000000166 27 6 0.000000620 0.000001835 0.000000605 28 6 0.000000603 0.000002232 0.000000996 29 6 0.000000310 0.000001492 0.000000502 30 6 -0.000000358 0.000000269 0.000000133 31 6 -0.000000368 -0.000000397 0.000000244 32 1 -0.000003201 0.000003331 0.000002472 33 1 -0.000002862 0.000001048 0.000001300 34 1 0.000000630 0.000000675 0.000000025 35 1 0.000000146 -0.000002026 -0.000000935 36 1 -0.000000054 -0.000003818 -0.000001679 37 1 -0.000000501 -0.000002715 -0.000001082 38 1 -0.000000191 -0.000001650 -0.000000704 39 1 0.000001976 0.000001681 0.000000131 40 1 0.000001653 0.000000616 -0.000000241 41 1 0.000001057 0.000002424 0.000000695 42 1 0.000000334 0.000001892 0.000000730 43 1 -0.000000780 -0.000000367 0.000000038 44 1 -0.000002078 -0.000000985 0.000000154 45 1 -0.000001712 -0.000000664 0.000000167 46 1 0.000002560 -0.000000171 -0.000000933 47 1 0.000002640 -0.000001777 -0.000001634 48 1 0.000002327 -0.000000610 -0.000000971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003818 RMS 0.000001445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000360 RMS 0.000000078 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= -1.91D-11 DEPred=-2.35D-11 R= 8.14D-01 Trust test= 8.14D-01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04585 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-8.53716912D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21330448D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002946 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27812 -0.00000 0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 0.00000 0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 0.00000 0.00000 0.00000 0.00000 2.65472 R6 1.84069 -0.00000 0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 0.00000 0.00000 0.00000 0.00000 2.54744 R8 2.54279 0.00000 0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 -0.00000 0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 -0.00000 0.00000 0.00000 0.00000 2.45928 R14 2.61010 -0.00000 0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 -0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 R17 2.04379 0.00000 0.00000 0.00000 0.00000 2.04379 R18 2.92940 -0.00000 0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 R20 2.06263 -0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.94808 -0.00000 0.00000 0.00000 0.00000 2.94809 R22 2.87996 -0.00000 0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 -0.00000 0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 -0.00000 0.00000 -0.00000 -0.00000 2.84705 R25 2.06562 -0.00000 0.00000 -0.00000 -0.00000 2.06562 R26 2.06343 -0.00000 0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R28 2.06416 -0.00000 0.00000 -0.00000 -0.00000 2.06416 R29 2.58320 0.00000 0.00000 0.00000 0.00000 2.58320 R30 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 0.00000 0.00000 0.00000 0.00000 2.78605 R32 2.71805 0.00000 0.00000 0.00000 0.00000 2.71805 R33 2.64731 0.00000 0.00000 0.00000 0.00000 2.64731 R34 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R35 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04983 0.00000 0.00000 -0.00000 -0.00000 2.04983 R37 2.64540 0.00000 0.00000 0.00000 0.00000 2.64540 R38 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 R39 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R40 2.62105 0.00000 0.00000 0.00000 0.00000 2.62105 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63477 -0.00000 0.00000 -0.00000 -0.00000 2.63477 R44 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R45 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R46 2.04525 -0.00000 0.00000 -0.00000 -0.00000 2.04525 R47 2.61831 0.00000 0.00000 0.00000 0.00000 2.61831 R48 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61669 0.00000 0.00000 0.00000 0.00000 2.61670 R51 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 A1 1.56220 -0.00000 0.00000 0.00000 0.00000 1.56221 A2 1.87019 0.00000 0.00000 0.00000 0.00000 1.87019 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11010 -0.00000 0.00000 -0.00000 -0.00000 2.11010 A5 2.25695 0.00000 0.00000 0.00000 0.00000 2.25696 A6 1.79034 0.00000 0.00000 0.00000 0.00000 1.79034 A7 1.78701 -0.00000 0.00000 -0.00000 -0.00000 1.78701 A8 1.95474 -0.00000 0.00000 -0.00000 -0.00000 1.95473 A9 2.00678 -0.00000 0.00000 -0.00000 -0.00000 2.00678 A10 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A11 2.15231 -0.00000 0.00000 -0.00000 -0.00000 2.15231 A12 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.14307 0.00000 0.00000 0.00000 0.00000 2.14307 A14 2.21343 -0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94488 0.00000 0.00000 -0.00000 -0.00000 1.94488 A16 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A17 1.85871 -0.00000 0.00000 -0.00000 -0.00000 1.85871 A18 1.93203 -0.00000 0.00000 0.00000 0.00000 1.93203 A19 1.91832 -0.00000 0.00000 -0.00000 -0.00000 1.91832 A20 1.90455 0.00000 0.00000 -0.00000 -0.00000 1.90455 A21 1.91323 0.00000 0.00000 -0.00000 -0.00000 1.91323 A22 1.93146 -0.00000 0.00000 -0.00000 -0.00000 1.93146 A23 1.86668 0.00000 0.00000 0.00000 0.00000 1.86668 A24 1.92012 0.00000 0.00000 0.00000 0.00000 1.92012 A25 1.90626 -0.00000 0.00000 0.00000 0.00000 1.90626 A26 1.92525 -0.00000 0.00000 0.00000 0.00000 1.92525 A27 1.93770 0.00000 0.00000 -0.00000 -0.00000 1.93770 A28 1.92767 -0.00000 0.00000 -0.00000 -0.00000 1.92767 A29 1.88702 0.00000 0.00000 0.00000 0.00000 1.88702 A30 1.91087 0.00000 0.00000 0.00000 0.00000 1.91087 A31 1.91011 -0.00000 0.00000 0.00000 0.00000 1.91011 A32 1.88964 0.00000 0.00000 0.00000 0.00000 1.88964 A33 1.91705 0.00000 0.00000 0.00000 0.00000 1.91705 A34 1.92474 -0.00000 0.00000 -0.00000 -0.00000 1.92474 A35 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A36 1.90015 -0.00000 0.00000 -0.00000 -0.00000 1.90015 A37 1.89871 -0.00000 0.00000 -0.00000 -0.00000 1.89871 A38 1.89408 0.00000 0.00000 0.00000 0.00000 1.89408 A39 1.98777 0.00000 0.00000 0.00000 0.00000 1.98777 A40 2.13580 0.00000 0.00000 0.00000 0.00000 2.13580 A41 2.15944 -0.00000 0.00000 -0.00000 -0.00000 2.15943 A42 1.92602 -0.00000 0.00000 -0.00000 -0.00000 1.92602 A43 2.11004 0.00000 0.00000 -0.00000 -0.00000 2.11004 A44 2.24687 -0.00000 0.00000 0.00000 0.00000 2.24687 A45 1.99397 0.00000 0.00000 0.00000 0.00000 1.99397 A46 2.08477 -0.00000 0.00000 -0.00000 -0.00000 2.08477 A47 2.20435 0.00000 0.00000 0.00000 0.00000 2.20435 A48 2.11087 0.00000 0.00000 0.00000 0.00000 2.11087 A49 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A50 2.08159 0.00000 0.00000 -0.00000 -0.00000 2.08159 A51 2.10532 -0.00000 0.00000 0.00000 0.00000 2.10532 A52 2.09789 -0.00000 0.00000 0.00000 0.00000 2.09789 A53 2.07982 0.00000 0.00000 -0.00000 -0.00000 2.07982 A54 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A55 2.10323 -0.00000 0.00000 -0.00000 -0.00000 2.10323 A56 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A57 2.09026 0.00000 0.00000 0.00000 0.00000 2.09026 A58 2.09188 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.12366 A78 2.07872 -0.00000 0.00000 -0.00000 -0.00000 2.07872 A79 2.12408 0.00000 0.00000 -0.00000 -0.00000 2.12408 A80 2.08038 0.00000 0.00000 0.00000 0.00000 2.08038 A81 2.07886 -0.00000 0.00000 -0.00000 -0.00000 2.07886 A82 2.05521 0.00000 0.00000 0.00000 0.00000 2.05521 A83 2.14905 0.00000 0.00000 0.00000 0.00000 2.14905 A84 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A85 3.14239 -0.00000 0.00000 -0.00000 -0.00000 3.14239 D1 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D2 3.12117 0.00000 0.00000 0.00001 0.00001 3.12118 D3 0.00725 -0.00000 0.00000 -0.00001 -0.00001 0.00725 D4 -3.11190 -0.00000 0.00000 -0.00000 -0.00000 -3.11190 D5 1.22208 -0.00000 0.00000 0.00001 0.00001 1.22209 D6 -0.89884 0.00000 0.00000 0.00001 0.00001 -0.89883 D7 -2.99643 -0.00000 0.00000 0.00001 0.00001 -2.99642 D8 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00661 D9 3.08373 -0.00000 0.00000 -0.00001 -0.00001 3.08372 D10 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D11 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0.00000 -0.00000 -0.00000 -0.00021 D121 3.13044 -0.00000 0.00000 -0.00000 -0.00000 3.13044 D122 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D123 -0.01003 -0.00000 0.00000 -0.00000 -0.00000 -0.01003 D124 -3.13907 -0.00000 0.00000 0.00000 0.00000 -3.13907 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 0.000029 0.000004 NO Predicted change in Energy=-2.740287D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963054 7.943653 6.660938 2 9 0 -2.017629 10.800378 2.891130 3 9 0 2.343923 9.541028 -0.062678 4 8 0 1.107466 8.410674 4.434443 5 7 0 1.136148 11.165374 5.059636 6 7 0 2.178845 10.894582 5.869996 7 7 0 2.712421 12.542373 4.419284 8 7 0 -0.481842 7.355696 6.489841 9 7 0 3.710802 4.230030 12.044742 10 6 0 3.096928 11.744509 5.450747 11 6 0 1.473349 12.143688 4.199517 12 6 0 -0.086401 10.390977 5.135924 13 6 0 -0.045358 9.171869 4.179307 14 6 0 -1.329326 8.305115 4.363563 15 6 0 -1.300536 7.076318 3.444784 16 6 0 -1.461618 7.858345 5.796295 17 6 0 -2.194843 7.254277 8.033338 18 6 0 -0.875559 7.013307 7.768701 19 6 0 2.937365 4.702985 11.324597 20 6 0 0.107871 6.426486 8.697198 21 6 0 -0.142396 6.376786 10.074659 22 6 0 0.779887 5.809662 10.939790 23 6 0 1.975705 5.289845 10.430397 24 6 0 2.242079 5.342127 9.058064 25 6 0 1.310292 5.908327 8.200768 26 6 0 0.057526 9.665801 2.741238 27 6 0 1.171729 9.358328 1.961513 28 6 0 1.260265 9.850199 0.668261 29 6 0 0.278753 10.647974 0.102633 30 6 0 -0.837670 10.960974 0.871635 31 6 0 -0.925921 10.468052 2.162612 32 1 0 4.074876 11.795155 5.907752 33 1 0 0.791963 12.527173 3.452289 34 1 0 0.984170 7.984366 5.301528 35 1 0 -2.195671 8.924074 4.116266 36 1 0 -2.751495 7.048881 8.935542 37 1 0 -1.056085 6.799217 10.478824 38 1 0 0.585240 5.774258 12.005615 39 1 0 3.171147 4.938447 8.671759 40 1 0 1.505870 5.946607 7.135440 41 1 0 1.964087 8.743466 2.368309 42 1 0 0.391089 11.011745 -0.911547 43 1 0 -1.638648 11.581003 0.486648 44 1 0 -0.933318 11.037686 4.900439 45 1 0 -0.173318 10.049983 6.169140 46 1 0 -0.411213 6.478186 3.653663 47 1 0 -2.187148 6.460169 3.608851 48 1 0 -1.280109 7.382856 2.396573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823501 0.000000 3 F 8.713359 5.416095 0.000000 4 O 4.663101 4.225958 4.799024 0.000000 5 N 5.454091 3.844729 5.507751 2.824901 0.000000 6 N 5.981028 5.147126 6.087363 3.062428 1.348047 7 N 7.640959 5.267179 5.406649 4.432500 2.188793 8 N 2.555657 5.212983 7.462984 2.804199 4.379158 9 N 9.344340 12.640135 13.291527 9.064866 10.174456 10 C 7.254960 5.796698 5.984998 4.013140 2.081592 11 C 6.586392 3.962737 5.069324 3.758251 1.345588 12 C 4.073106 2.989374 5.801238 2.416401 1.449184 13 C 4.022431 2.863790 4.882559 1.404818 2.478910 14 C 2.842122 2.977945 5.883184 2.440106 3.839812 15 C 3.722886 3.832673 5.626649 2.925475 5.026486 16 C 1.734703 4.171893 7.186177 2.959712 4.269367 17 C 1.717227 6.248883 9.559033 5.019416 5.935915 18 C 2.539747 6.279883 8.836569 4.123384 5.350295 19 C 8.189419 11.526211 12.386641 8.035528 9.179140 20 C 3.984812 7.573579 9.562203 4.807001 6.061870 21 C 4.697305 8.642208 10.906871 6.124613 7.050937 22 C 6.072239 9.874931 11.722782 7.013708 7.961582 23 C 6.755950 10.156438 11.327523 6.815047 8.004485 24 C 6.293454 9.271930 10.041369 5.664026 7.149876 25 C 4.977460 7.949809 9.085673 4.526375 6.126465 26 C 5.239632 2.369810 3.620100 2.354711 2.964307 27 C 6.417346 3.621561 2.346225 2.649068 3.586787 28 C 7.575191 4.072907 1.343195 4.034812 4.585767 29 C 7.799617 3.615565 2.348954 4.945388 5.057144 30 C 6.865676 2.344451 3.607177 4.793870 4.634337 31 C 5.545939 1.353885 4.062410 3.678136 3.623690 32 H 8.058152 6.870822 6.612361 4.736124 3.122827 33 H 6.738266 3.345224 4.866275 4.243788 2.134601 34 H 4.174952 4.769773 5.748638 0.974051 3.193810 35 H 2.832924 2.247927 6.200978 3.357905 4.124850 36 H 2.453405 7.151728 10.636826 6.083251 6.861628 37 H 4.418429 8.631741 11.410559 6.619084 7.296356 38 H 6.772166 10.728963 12.764216 8.034055 8.809895 39 H 7.120609 9.731459 9.907494 5.854056 7.480860 40 H 4.917787 7.347674 8.089197 3.677735 5.628605 41 H 6.583546 4.512016 2.586519 2.261297 3.714076 42 H 8.832100 4.506323 2.587884 5.988187 6.019446 43 H 7.287401 2.556273 4.508229 5.759966 5.365114 44 H 4.097832 2.295511 6.132930 3.359039 2.079503 45 H 3.530030 3.835352 6.740260 2.708674 2.046900 46 H 4.207516 4.673689 5.548240 2.578858 5.132330 47 H 3.481090 4.402417 6.595637 3.916702 5.940373 48 H 4.618615 3.531002 4.882544 3.303005 5.218970 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470701 6.433672 0.000000 9 N 9.213611 11.324285 7.629219 0.000000 10 C 1.319479 1.359539 5.757516 10.016238 0.000000 11 C 2.201929 1.320056 5.656254 11.365726 2.088283 12 C 2.433889 3.602150 3.346998 10.005388 3.473434 13 C 3.282262 4.361563 2.971122 10.019759 4.255467 14 C 4.613236 5.856038 2.478041 10.050360 5.709914 15 C 5.706741 6.850638 3.165547 10.352495 6.719642 16 C 4.741006 6.423308 1.301393 8.886039 6.000168 17 C 6.087776 8.068866 2.308039 7.753327 7.405053 18 C 5.291385 7.393427 1.381205 6.860457 6.598321 19 C 8.286368 10.449400 6.488661 1.157800 9.171186 20 C 5.678545 7.904954 2.466499 5.386240 6.910519 21 C 6.593772 8.840120 3.731543 4.830830 7.790137 22 C 7.315483 9.569800 4.876907 3.508051 8.409559 23 C 7.228526 9.448566 5.082840 2.596128 8.229019 24 C 6.402931 8.578056 4.250879 3.509153 7.398243 25 C 5.572218 7.763772 2.869475 4.832729 6.694453 26 C 3.974799 4.258988 4.436161 11.377576 4.571699 27 C 4.318634 4.307263 5.220209 11.593871 4.644890 28 C 5.384475 4.840117 6.568734 12.923457 5.462043 29 C 6.077306 5.305183 7.225927 13.985097 6.143844 30 C 5.838440 5.262108 6.684974 13.814215 6.087959 31 C 4.854503 4.757406 5.348727 12.572534 5.350186 32 H 2.099379 2.151779 6.388371 9.748144 1.080648 33 H 3.230186 2.150226 6.131351 12.296034 3.149486 34 H 3.196836 4.953851 1.989096 8.185383 4.315633 35 H 5.108313 6.105185 3.321277 10.944460 6.143883 36 H 6.963852 8.968246 3.350659 7.705474 8.270235 37 H 6.962619 9.159885 4.068342 5.637024 8.184436 38 H 8.148810 10.386755 5.836383 3.486447 9.215138 39 H 6.656581 8.724314 4.893688 3.488567 7.530133 40 H 5.151378 7.234459 2.520581 5.648859 6.243823 41 H 4.115244 4.381575 4.989539 10.819218 4.448708 42 H 7.014209 6.012418 8.301159 14.995919 6.952502 43 H 6.635123 5.943203 7.431671 14.705201 6.862556 44 H 3.262832 3.973286 4.035725 10.906562 4.128597 45 H 2.517043 4.195414 2.730790 9.136791 3.752602 46 H 5.578986 6.864228 2.969667 9.615374 6.578048 47 H 6.621079 7.852120 3.465565 10.532027 7.696642 48 H 6.030029 6.830247 4.170469 11.310910 6.892782 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337452 1.550170 0.000000 14 C 4.755685 2.547985 1.560060 0.000000 15 C 5.826002 3.914211 2.550751 1.534577 0.000000 16 C 5.433957 2.956609 2.519084 1.506594 2.483368 17 C 7.215272 4.762292 4.811548 3.914158 4.678278 18 C 6.676620 4.354646 4.269938 3.670101 4.345208 19 C 10.405488 8.932865 8.939951 8.923900 9.256564 20 C 7.401355 5.332691 5.288850 4.937122 5.476654 21 C 8.389582 6.364587 6.525111 6.143605 6.766527 22 C 9.275346 7.444713 7.595366 7.343216 7.880843 23 C 9.276389 7.635789 7.630919 7.538008 7.919850 24 C 8.393905 6.804108 6.610715 6.600953 6.860500 25 C 7.410554 5.606974 5.353562 5.237968 5.549775 26 C 3.204849 2.506216 1.524008 2.531158 3.007446 27 C 3.585786 3.567372 2.536667 3.624138 3.676923 28 C 4.216072 4.697442 3.806866 4.769541 4.686278 29 C 4.522021 5.053059 4.347782 5.121565 5.140122 30 C 4.220713 4.367318 3.843091 4.414620 4.682510 31 C 3.565562 3.090521 2.553927 3.112108 3.645293 32 H 3.131690 4.459109 5.181262 6.615912 7.564964 33 H 1.081526 2.858231 3.533798 4.812074 5.838701 34 H 4.330552 2.639190 1.931184 2.516927 3.080898 35 H 4.882064 2.764151 2.165461 1.093078 2.160175 36 H 8.138569 5.719216 5.869585 4.950120 5.679301 37 H 8.625027 6.510576 6.806978 6.303872 7.043739 38 H 10.114026 8.304085 8.555261 8.274766 8.862242 39 H 8.648639 7.269375 6.960594 7.081614 7.203312 40 H 6.857442 5.126969 4.641912 4.613480 4.772118 41 H 3.893026 3.818179 2.738816 3.875533 3.820465 42 H 5.345611 6.097972 5.430693 6.173529 6.109567 43 H 4.877143 5.043947 4.688095 5.085036 5.399729 44 H 2.739813 1.091309 2.188556 2.812829 4.236298 45 H 3.312782 1.091497 2.178736 2.764241 4.187532 46 H 5.995618 4.196729 2.768768 2.164384 1.091919 47 H 6.786053 4.711300 3.502285 2.170086 1.092080 48 H 5.787716 4.240021 2.811284 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737537 6.609163 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715906 3.024818 2.502026 3.721408 1.400894 22 C 5.973021 4.402657 3.774264 2.455102 2.421011 23 C 6.315638 5.195995 4.264347 1.438328 2.790114 24 C 5.539663 4.938893 3.764966 2.455422 2.420930 25 C 4.155423 3.758402 2.487088 3.722705 1.400266 26 C 3.861097 6.236581 5.760361 10.324586 6.780056 27 C 4.887741 7.254509 6.588926 10.604576 7.422731 28 C 6.137822 8.539376 7.938888 11.952572 8.804183 29 C 6.574854 8.973959 8.562233 12.974729 9.576884 30 C 5.853878 8.177500 7.947014 12.754518 9.093682 31 C 4.505685 6.812043 6.585289 11.493605 7.752664 32 H 6.794384 8.027893 7.129937 8.996389 7.234689 33 H 5.689547 7.596739 7.198247 11.304597 8.074368 34 H 2.498510 4.254637 3.238593 7.131605 3.837376 35 H 2.120639 4.258131 4.328280 9.804371 5.703437 36 H 3.489110 1.079825 2.209507 6.601056 2.936011 37 H 4.817913 2.735736 2.724553 4.588809 2.160536 38 H 6.862120 5.069349 4.649797 2.672808 3.405716 39 H 6.185192 5.879157 4.636419 2.673509 3.405666 40 H 3.775452 4.026351 2.685158 4.598349 2.150295 41 H 4.926457 7.183797 6.342024 9.873594 6.990620 42 H 7.640131 10.040746 9.640467 14.000257 10.650483 43 H 6.487054 8.716790 8.629857 13.627478 9.850507 44 H 3.345126 5.071557 4.942256 9.817354 6.063218 45 H 2.569437 3.921450 3.503304 8.052669 4.427174 46 H 2.756639 4.792203 4.175585 8.556141 5.070440 47 H 2.695589 4.495192 4.396655 9.427676 5.582071 48 H 3.437607 5.711952 5.399999 10.231247 6.522193 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428474 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039693 9.088887 9.052711 7.960448 6.744961 27 C 8.742978 9.662092 9.429789 8.224144 7.130918 28 C 10.124840 11.048122 10.798517 9.574730 8.501736 29 C 10.856414 11.878736 11.758057 10.592752 9.439709 30 C 10.305040 11.424545 11.465021 10.395860 9.157465 31 C 8.941637 10.082124 10.177894 9.157434 7.889934 32 H 8.031639 8.485545 8.196334 7.411152 6.896055 33 H 9.086037 10.059213 10.122952 9.227808 8.162465 34 H 5.161031 6.046574 5.877830 4.761861 3.580765 35 H 6.797578 8.069324 8.395013 7.546214 6.170061 36 H 2.925184 4.245389 5.260725 5.278618 4.282391 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875114 3.408974 2.155312 1.084138 2.150646 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332244 9.136729 8.770684 7.509941 6.517901 42 H 11.935836 12.948630 12.801986 11.617395 10.484469 43 H 11.011476 12.183015 12.309360 11.289499 10.019138 44 H 7.008716 8.169520 8.490025 7.733588 6.498944 45 H 5.361568 6.453528 6.740588 6.028593 4.845815 46 H 6.427421 7.413049 7.282421 6.126838 4.895353 47 H 6.781935 7.935308 8.076663 7.110696 5.798475 48 H 7.826850 8.927770 8.917587 7.806783 6.524806 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540764 5.471671 6.257567 7.030361 7.084591 33 H 3.038493 3.522529 3.890541 3.874915 3.430518 34 H 3.200153 3.616442 5.002472 5.883955 5.639437 35 H 2.741853 4.021308 4.968897 5.020344 4.064573 36 H 7.287543 8.328404 9.606744 10.007805 9.164813 37 H 8.326324 9.168248 10.531909 11.147199 10.472153 38 H 10.062369 10.680519 12.066670 12.865769 12.364958 39 H 8.198389 8.280121 9.582940 10.695539 10.638767 40 H 5.936255 6.206530 7.557960 8.548043 8.358906 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166664 1.083613 44 H 2.743354 3.986070 4.912562 4.963863 4.030669 45 H 3.457080 4.471204 5.688123 6.112648 5.416163 46 H 3.348600 3.696524 4.803845 5.520235 5.293102 47 H 4.008415 4.732347 5.658978 5.992658 5.437894 48 H 2.668314 3.178565 3.940602 4.284064 3.914603 31 32 33 34 35 31 C 0.000000 32 H 6.387115 0.000000 33 H 2.975629 4.164453 0.000000 34 H 4.435081 4.943894 4.908536 0.000000 35 H 2.795156 7.125467 4.727488 3.521262 0.000000 36 H 7.803591 8.848388 8.522549 5.294939 5.201030 37 H 9.090471 8.495931 9.251862 5.689605 6.804103 38 H 11.009088 9.252712 10.899723 7.070254 8.938491 39 H 9.472670 7.447878 9.512735 5.041720 8.089528 40 H 7.147454 6.504807 7.574900 2.790675 5.628688 41 H 3.371744 5.127951 4.106741 3.184375 4.515702 42 H 3.388299 7.790176 4.636840 6.936791 6.027321 43 H 2.134360 7.878996 3.949446 6.557289 4.532513 44 H 2.796468 5.164343 2.700426 3.627726 2.583761 45 H 4.097982 4.600120 3.801252 2.521766 3.093844 46 H 4.290360 7.312733 6.170771 2.632704 3.062786 47 H 4.443583 8.541660 6.760780 3.904560 2.515626 48 H 3.114261 7.776414 5.645530 3.731962 2.484140 36 37 38 39 40 36 H 0.000000 37 H 2.306180 0.000000 38 H 4.709969 2.464869 0.000000 39 H 6.292948 4.959580 4.301173 0.000000 40 H 4.751898 4.297531 4.959421 2.479880 0.000000 41 H 8.260562 8.870287 10.178166 7.461142 5.545983 42 H 11.070018 12.230300 13.939943 11.681327 9.573524 43 H 9.652065 11.092719 13.090093 11.586790 9.265034 44 H 5.958053 7.007001 8.971801 8.262578 6.071569 45 H 4.827690 5.469929 7.274728 6.601238 4.537742 46 H 5.805245 6.863071 8.440588 6.354949 4.010057 47 H 5.388757 6.970709 8.869174 7.527283 5.132150 48 H 6.710785 8.106392 9.919718 8.072594 5.681669 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479965 5.961033 4.502692 0.000000 45 H 4.552121 7.167961 6.064810 1.778415 0.000000 46 H 3.525007 6.483670 6.129871 4.755637 4.375151 47 H 4.897463 6.913621 6.022620 4.918736 4.847407 48 H 3.518078 5.187041 4.626100 4.443804 4.750875 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361365 0.0722605 0.0650453 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9202280148 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000044 0.000014 -0.000011 Rot= 1.000000 -0.000000 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 2908 2773. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2610 500. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 A.U. after 3 cycles NFock= 3 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 -0.000000029 -0.000003160 -0.000001470 2 9 -0.000001046 -0.000001461 -0.000000361 3 9 0.000001248 0.000003432 0.000001182 4 8 0.000000541 0.000001149 -0.000000043 5 7 -0.000002085 0.000000985 0.000001119 6 7 -0.000002373 0.000001290 0.000001325 7 7 -0.000003679 0.000002698 0.000002298 8 7 0.000000688 -0.000000881 -0.000000203 9 7 0.000001122 0.000001266 0.000000190 10 6 -0.000002995 0.000002403 0.000001966 11 6 -0.000002681 0.000001326 0.000001315 12 6 -0.000001542 -0.000000061 0.000000521 13 6 0.000000110 -0.000000228 0.000000143 14 6 0.000000717 -0.000001121 -0.000000798 15 6 0.000002087 -0.000000930 -0.000001107 16 6 0.000000299 -0.000002072 -0.000001056 17 6 0.000000158 -0.000003474 -0.000001582 18 6 0.000000522 -0.000001627 -0.000000899 19 6 0.000001471 0.000000523 0.000000139 20 6 0.000000562 -0.000001101 -0.000000652 21 6 0.000000048 -0.000001773 -0.000000970 22 6 0.000000001 -0.000001058 -0.000000588 23 6 0.000000830 0.000000126 -0.000000350 24 6 0.000001426 0.000000764 -0.000000324 25 6 0.000001171 0.000000152 -0.000000291 26 6 0.000000027 0.000000638 0.000000304 27 6 0.000000786 0.000001671 0.000000532 28 6 0.000000886 0.000002240 0.000000559 29 6 0.000000183 0.000001500 0.000000668 30 6 -0.000000290 0.000000204 0.000000326 31 6 -0.000000498 0.000000042 -0.000000182 32 1 -0.000003159 0.000003294 0.000002495 33 1 -0.000002837 0.000000964 0.000001387 34 1 0.000000531 0.000000600 0.000000204 35 1 0.000000182 -0.000001868 -0.000000938 36 1 -0.000000086 -0.000003890 -0.000001738 37 1 -0.000000476 -0.000002746 -0.000001068 38 1 -0.000000162 -0.000001685 -0.000000614 39 1 0.000002012 0.000001694 0.000000178 40 1 0.000001698 0.000000599 -0.000000241 41 1 0.000001101 0.000002324 0.000000784 42 1 0.000000368 0.000001869 0.000000756 43 1 -0.000000707 -0.000000397 0.000000097 44 1 -0.000002079 -0.000001029 0.000000215 45 1 -0.000001689 -0.000000647 0.000000312 46 1 0.000002672 -0.000000158 -0.000000873 47 1 0.000002658 -0.000001793 -0.000001634 48 1 0.000002309 -0.000000591 -0.000001036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003890 RMS 0.000001451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000486 RMS 0.000000129 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= 2.96D-11 DEPred=-2.74D-11 R=-1.08D+00 Trust test=-1.08D+00 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04586 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-3.26887071D-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: 0.33776 0.66224 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002169 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 0.00000 0.00000 3.27811 R2 3.24509 -0.00000 0.00000 -0.00000 0.00000 3.24509 R3 2.55847 -0.00000 0.00000 -0.00000 0.00000 2.55847 R4 2.53827 -0.00000 -0.00000 0.00000 -0.00000 2.53827 R5 2.65472 -0.00000 -0.00000 0.00000 -0.00000 2.65472 R6 1.84069 0.00000 0.00000 -0.00000 0.00000 1.84069 R7 2.54744 -0.00000 -0.00000 0.00000 -0.00000 2.54744 R8 2.54279 -0.00000 0.00000 -0.00000 0.00000 2.54279 R9 2.73856 -0.00000 -0.00000 0.00000 -0.00000 2.73856 R10 2.49345 -0.00000 0.00000 -0.00000 0.00000 2.49345 R11 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R12 2.49454 -0.00000 -0.00000 0.00000 -0.00000 2.49454 R13 2.45928 0.00000 -0.00000 -0.00000 -0.00000 2.45928 R14 2.61010 -0.00000 0.00000 -0.00000 0.00000 2.61010 R15 2.18792 -0.00000 -0.00000 -0.00000 -0.00000 2.18792 R16 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R17 2.04379 -0.00000 -0.00000 0.00000 -0.00000 2.04379 R18 2.92940 0.00000 0.00000 -0.00000 0.00000 2.92940 R19 2.06227 -0.00000 -0.00000 -0.00000 -0.00000 2.06227 R20 2.06263 0.00000 -0.00000 -0.00000 -0.00000 2.06263 R21 2.94809 0.00000 -0.00000 0.00000 -0.00000 2.94808 R22 2.87996 0.00000 0.00000 -0.00000 0.00000 2.87996 R23 2.89993 0.00000 0.00000 0.00000 0.00000 2.89993 R24 2.84705 0.00000 0.00000 0.00000 0.00000 2.84705 R25 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 R26 2.06343 0.00000 0.00000 -0.00000 0.00000 2.06343 R27 2.06373 0.00000 -0.00000 0.00000 0.00000 2.06373 R28 2.06416 0.00000 0.00000 -0.00000 0.00000 2.06416 R29 2.58320 -0.00000 -0.00000 0.00000 -0.00000 2.58320 R30 2.04057 -0.00000 0.00000 -0.00000 0.00000 2.04057 R31 2.78605 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-6.099435D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963067 7.943611 6.660924 2 9 0 -2.017619 10.800394 2.891144 3 9 0 2.343914 9.541023 -0.062684 4 8 0 1.107464 8.410657 4.434435 5 7 0 1.136163 11.165362 5.059632 6 7 0 2.178872 10.894562 5.869975 7 7 0 2.712425 12.542372 4.419275 8 7 0 -0.481842 7.355701 6.489844 9 7 0 3.710806 4.230070 12.044763 10 6 0 3.096948 11.744496 5.450722 11 6 0 1.473350 12.143686 4.199520 12 6 0 -0.086385 10.390966 5.135932 13 6 0 -0.045355 9.171862 4.179308 14 6 0 -1.329329 8.305118 4.363563 15 6 0 -1.300555 7.076327 3.444775 16 6 0 -1.461621 7.858337 5.796293 17 6 0 -2.194856 7.254234 8.033323 18 6 0 -0.875565 7.013293 7.768697 19 6 0 2.937369 4.703016 11.324613 20 6 0 0.107868 6.426484 8.697198 21 6 0 -0.142407 6.376777 10.074658 22 6 0 0.779877 5.809664 10.939793 23 6 0 1.975707 5.289865 10.430407 24 6 0 2.242089 5.342155 9.058076 25 6 0 1.310299 5.908344 8.200775 26 6 0 0.057527 9.665801 2.741240 27 6 0 1.171726 9.358323 1.961511 28 6 0 1.260261 9.850199 0.668260 29 6 0 0.278753 10.647985 0.102640 30 6 0 -0.837665 10.960990 0.871647 31 6 0 -0.925915 10.468063 2.162622 32 1 0 4.074902 11.795138 5.907714 33 1 0 0.791952 12.527178 3.452306 34 1 0 0.984171 7.984353 5.301522 35 1 0 -2.195670 8.924087 4.116275 36 1 0 -2.751513 7.048819 8.935520 37 1 0 -1.056105 6.799195 10.478817 38 1 0 0.585224 5.774255 12.005617 39 1 0 3.171165 4.938489 8.671776 40 1 0 1.505884 5.946629 7.135449 41 1 0 1.964080 8.743453 2.368301 42 1 0 0.391089 11.011759 -0.911539 43 1 0 -1.638639 11.581027 0.486666 44 1 0 -0.933303 11.037678 4.900458 45 1 0 -0.173292 10.049967 6.169146 46 1 0 -0.411234 6.478189 3.653643 47 1 0 -2.187170 6.460183 3.608844 48 1 0 -1.280134 7.382873 2.396566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823517 0.000000 3 F 8.713362 5.416095 0.000000 4 O 4.663111 4.225958 4.799022 0.000000 5 N 5.454127 3.844721 5.507745 2.824906 0.000000 6 N 5.981074 5.147119 6.087343 3.062430 1.348047 7 N 7.640994 5.267161 5.406649 4.432516 2.188793 8 N 2.555657 5.212979 7.462985 2.804199 4.379151 9 N 9.344340 12.640124 13.291534 9.064866 10.174435 10 C 7.255004 5.796685 5.984981 4.013150 2.081592 11 C 6.586421 3.962719 5.069331 3.758266 1.345588 12 C 4.073137 2.989375 5.801238 2.416402 1.449184 13 C 4.022444 2.863792 4.882559 1.404818 2.478911 14 C 2.842121 2.977946 5.883183 2.440107 3.839812 15 C 3.722867 3.832670 5.626647 2.925477 5.026486 16 C 1.734704 4.171896 7.186177 2.959715 4.269376 17 C 1.717227 6.248893 9.559036 5.019425 5.935946 18 C 2.539747 6.279883 8.836571 4.123388 5.350305 19 C 8.189419 11.526201 12.386647 8.035528 9.179120 20 C 3.984812 7.573575 9.562206 4.807004 6.061868 21 C 4.697305 8.642203 10.906876 6.124620 7.050942 22 C 6.072239 9.874924 11.722788 7.013713 7.961579 23 C 6.755950 10.156429 11.327528 6.815047 8.004469 24 C 6.293454 9.271922 10.041371 5.664022 7.149852 25 C 4.977460 7.949803 9.085674 4.526371 6.126447 26 C 5.239641 2.369810 3.620101 2.354711 2.964301 27 C 6.417351 3.621561 2.346225 2.649067 3.586783 28 C 7.575196 4.072908 1.343195 4.034811 4.585760 29 C 7.799623 3.615565 2.348954 4.945386 5.057134 30 C 6.865685 2.344451 3.607177 4.793869 4.634326 31 C 5.545950 1.353885 4.062410 3.678136 3.623681 32 H 8.058200 6.870809 6.612337 4.736133 3.122827 33 H 6.738285 3.345202 4.866298 4.243804 2.134601 34 H 4.174963 4.769774 5.748637 0.974052 3.193812 35 H 2.832926 2.247926 6.200978 3.357905 4.124845 36 H 2.453405 7.151741 10.636829 6.083262 6.861667 37 H 4.418427 8.631737 11.410565 6.619094 7.296371 38 H 6.772165 10.728955 12.764224 8.034062 8.809897 39 H 7.120610 9.731449 9.907495 5.854048 7.480827 40 H 4.917788 7.347668 8.089195 3.677724 5.628578 41 H 6.583550 4.512016 2.586519 2.261294 3.714075 42 H 8.832106 4.506323 2.587884 5.988185 6.019436 43 H 7.287412 2.556273 4.508229 5.759966 5.365102 44 H 4.097856 2.295515 6.132937 3.359040 2.079502 45 H 3.530074 3.835359 6.740257 2.708671 2.046900 46 H 4.207499 4.673685 5.548232 2.578858 5.132332 47 H 3.481058 4.402416 6.595636 3.916703 5.940374 48 H 4.618597 3.530996 4.882545 3.303009 5.218969 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470702 6.433673 0.000000 9 N 9.213593 11.324275 7.629220 0.000000 10 C 1.319479 1.359539 5.757520 10.016227 0.000000 11 C 2.201929 1.320056 5.656250 11.365710 2.088283 12 C 2.433889 3.602149 3.346984 10.005361 3.473434 13 C 3.282260 4.361567 2.971117 10.019752 4.255468 14 C 4.613238 5.856040 2.478042 10.050364 5.709918 15 C 5.706744 6.850643 3.165562 10.352522 6.719647 16 C 4.741021 6.423319 1.301393 8.886040 6.000183 17 C 6.087821 8.068901 2.308038 7.753326 7.405098 18 C 5.291406 7.393444 1.381205 6.860457 6.598344 19 C 8.286352 10.449392 6.488662 1.157800 9.171178 20 C 5.678554 7.904963 2.466499 5.386240 6.910533 21 C 6.593792 8.840135 3.731542 4.830830 7.790162 22 C 7.315493 9.569810 4.876907 3.508051 8.409575 23 C 7.228517 9.448562 5.082840 2.596128 8.229016 24 C 6.402907 8.578043 4.250881 3.509154 7.398227 25 C 5.572201 7.763764 2.869477 4.832730 6.694444 26 C 3.974787 4.258984 4.436159 11.377573 4.571689 27 C 4.318618 4.307264 5.220209 11.593873 4.644878 28 C 5.384456 4.840112 6.568735 12.923460 5.462025 29 C 6.077286 5.305167 7.225926 13.985097 6.143821 30 C 5.838423 5.262088 6.684972 13.814210 6.087937 31 C 4.854490 4.757390 5.348724 12.572528 5.350169 32 H 2.099379 2.151779 6.388380 9.748138 1.080648 33 H 3.230186 2.150226 6.131343 12.296017 3.149486 34 H 3.196837 4.953864 1.989097 8.185382 4.315642 35 H 5.108312 6.105177 3.321275 10.944459 6.143879 36 H 6.963908 8.968290 3.350659 7.705472 8.270290 37 H 6.962653 9.159910 4.068340 5.637023 8.184473 38 H 8.148826 10.386770 5.836382 3.486445 9.215161 39 H 6.656542 8.724291 4.893690 3.488569 7.530102 40 H 5.151348 7.234444 2.520585 5.648860 6.243801 41 H 4.115231 4.381587 4.989539 10.819223 4.448704 42 H 7.014188 6.012400 8.301159 14.995919 6.952477 43 H 6.635106 5.943177 7.431669 14.705194 6.862532 44 H 3.262833 3.973283 4.035705 10.906529 4.128596 45 H 2.517046 4.195413 2.730773 9.136755 3.752603 46 H 5.578990 6.864237 2.969688 9.615412 6.578056 47 H 6.621084 7.852124 3.465581 10.532058 7.696647 48 H 6.030029 6.830249 4.170483 11.310940 6.892783 11 12 13 14 15 11 C 0.000000 12 C 2.526196 0.000000 13 C 3.337456 1.550170 0.000000 14 C 4.755684 2.547985 1.560059 0.000000 15 C 5.826004 3.914212 2.550751 1.534577 0.000000 16 C 5.433963 2.956613 2.519086 1.506595 2.483368 17 C 7.215299 4.762312 4.811557 3.914158 4.678269 18 C 6.676628 4.354645 4.269939 3.670102 4.345214 19 C 10.405473 8.932840 8.939944 8.923904 9.256589 20 C 7.401355 5.332680 5.288848 4.937124 5.476669 21 C 8.389587 6.364580 6.525111 6.143605 6.766537 22 C 9.275345 7.444700 7.595363 7.343217 7.880858 23 C 9.276378 7.635766 7.630913 7.538011 7.919873 24 C 8.393888 6.804080 6.610706 6.600957 6.860527 25 C 7.410542 5.606951 5.353555 5.237973 5.549800 26 C 3.204848 2.506216 1.524008 2.531158 3.007445 27 C 3.585793 3.567372 2.536667 3.624137 3.676921 28 C 4.216074 4.697443 3.806866 4.769540 4.686275 29 C 4.522014 5.053060 4.347782 5.121564 5.140119 30 C 4.220699 4.367319 3.843092 4.414620 4.682506 31 C 3.565549 3.090522 2.553928 3.112108 3.645291 32 H 3.131690 4.459109 5.181262 6.615917 7.564971 33 H 1.081526 2.858229 3.533803 4.812070 5.838701 34 H 4.330561 2.639185 1.931182 2.516930 3.080907 35 H 4.882054 2.764148 2.165460 1.093078 2.160176 36 H 8.138602 5.719242 5.869596 4.950120 5.679288 37 H 8.625040 6.510577 6.806980 6.303871 7.043742 38 H 10.114029 8.304075 8.555260 8.274767 8.862255 39 H 8.648614 7.269342 6.960583 7.081619 7.203344 40 H 6.857424 5.126942 4.641901 4.613487 4.772148 41 H 3.893040 3.818178 2.738815 3.875532 3.820464 42 H 5.345603 6.097972 5.430693 6.173528 6.109563 43 H 4.877125 5.043948 4.688095 5.085036 5.399725 44 H 2.739809 1.091309 2.188556 2.812824 4.236294 45 H 3.312781 1.091497 2.178736 2.764245 4.187536 46 H 5.995623 4.196729 2.768766 2.164384 1.091919 47 H 6.786053 4.711300 3.502286 2.170087 1.092080 48 H 5.787716 4.240022 2.811286 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737538 6.609163 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715905 3.024818 2.502025 3.721409 1.400894 22 C 5.973021 4.402657 3.774263 2.455102 2.421011 23 C 6.315639 5.195994 4.264347 1.438328 2.790114 24 C 5.539664 4.938892 3.764966 2.455422 2.420930 25 C 4.155425 3.758401 2.487088 3.722705 1.400266 26 C 3.861099 6.236588 5.760363 10.324583 6.780055 27 C 4.887742 7.254514 6.588928 10.604577 7.422732 28 C 6.137823 8.539380 7.938891 11.952574 8.804185 29 C 6.574855 8.973964 8.562235 12.974728 9.576884 30 C 5.853880 8.177507 7.947015 12.754513 9.093681 31 C 4.505687 6.812051 6.585290 11.493599 7.752661 32 H 6.794402 8.027944 7.129967 8.996387 7.234710 33 H 5.689547 7.596755 7.198248 11.304581 8.074363 34 H 2.498515 4.254647 3.238599 7.131604 3.837379 35 H 2.120639 4.258131 4.328279 9.804369 5.703435 36 H 3.489110 1.079825 2.209507 6.601055 2.936011 37 H 4.817911 2.735737 2.724552 4.588809 2.160536 38 H 6.862119 5.069349 4.649797 2.672808 3.405717 39 H 6.185194 5.879156 4.636420 2.673509 3.405666 40 H 3.775455 4.026350 2.685159 4.598349 2.150295 41 H 4.926458 7.183801 6.342027 9.873598 6.990622 42 H 7.640132 10.040751 9.640469 14.000257 10.650483 43 H 6.487056 8.716797 8.629858 13.627471 9.850505 44 H 3.345123 5.071569 4.942247 9.817322 6.063199 45 H 2.569447 3.921480 3.503304 8.052635 4.427158 46 H 2.756641 4.792197 4.175597 8.556176 5.070462 47 H 2.695586 4.495174 4.396659 9.427704 5.582086 48 H 3.437607 5.711943 5.400005 10.231274 6.522208 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428474 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039694 9.088886 9.052708 7.960443 6.744957 27 C 8.742981 9.662095 9.429790 8.224143 7.130917 28 C 10.124844 11.048125 10.798519 9.574730 8.501735 29 C 10.856415 11.878736 11.758056 10.592750 9.439707 30 C 10.305038 11.424543 11.465017 10.395856 9.157461 31 C 8.941635 10.082120 10.177889 9.157428 7.889930 32 H 8.031672 8.485571 8.196338 7.411139 6.896050 33 H 9.086034 10.059205 10.122938 9.227791 8.162452 34 H 5.161038 6.046578 5.877829 4.761856 3.580760 35 H 6.797574 8.069319 8.395011 7.546214 6.170062 36 H 2.925185 4.245389 5.260723 5.278616 4.282389 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332249 9.136735 8.770687 7.509941 6.517900 42 H 11.935837 12.948630 12.801985 11.617394 10.484468 43 H 11.011473 12.183010 12.309354 11.289493 10.019134 44 H 7.008699 8.169497 8.489996 7.733556 6.498916 45 H 5.361558 6.453509 6.740557 6.028556 4.845782 46 H 6.427440 7.413073 7.282453 6.126875 4.895386 47 H 6.781944 7.935323 8.076689 7.110728 5.798503 48 H 7.826861 8.927786 8.917611 7.806811 6.524831 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540752 5.471656 6.257544 7.030334 7.084566 33 H 3.038499 3.522548 3.890558 3.874920 3.430510 34 H 3.200153 3.616441 5.002471 5.883955 5.639437 35 H 2.741852 4.021308 4.968898 5.020344 4.064574 36 H 7.287551 8.328410 9.606750 10.007811 9.164822 37 H 8.326326 9.168254 10.531914 11.147201 10.472153 38 H 10.062369 10.680524 12.066675 12.865770 12.364955 39 H 8.198382 8.280118 9.582938 10.695536 10.638761 40 H 5.936249 6.206525 7.557957 8.548041 8.358903 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874755 3.381178 2.166664 1.083613 44 H 2.743358 3.986075 4.912569 4.963870 4.030676 45 H 3.457080 4.471201 5.688122 6.112649 5.416166 46 H 3.348595 3.696518 4.803838 5.520227 5.293095 47 H 4.008415 4.732346 5.658977 5.992656 5.437893 48 H 2.668314 3.178567 3.940602 4.284061 3.914598 31 32 33 34 35 31 C 0.000000 32 H 6.387097 0.000000 33 H 2.975619 4.164453 0.000000 34 H 4.435081 4.943903 4.908545 0.000000 35 H 2.795156 7.125465 4.727474 3.521263 0.000000 36 H 7.803601 8.848452 8.522571 5.294950 5.201031 37 H 9.090470 8.495980 9.251864 5.689614 6.804096 38 H 11.009084 9.252746 10.899718 7.070260 8.938486 39 H 9.472663 7.447847 9.512714 5.041710 8.089530 40 H 7.147449 6.504786 7.574885 2.790662 5.628692 41 H 3.371744 5.127942 4.106766 3.184374 4.515701 42 H 3.388299 7.790146 4.636845 6.936791 6.027322 43 H 2.134360 7.878969 3.949430 6.557289 4.532513 44 H 2.796474 5.164342 2.700419 3.627720 2.583753 45 H 4.097986 4.600122 3.801249 2.521757 3.093849 46 H 4.290354 7.312742 6.170775 2.632715 3.062786 47 H 4.443583 8.541668 6.760777 3.904568 2.515628 48 H 3.114257 7.776416 5.645530 3.731973 2.484138 36 37 38 39 40 36 H 0.000000 37 H 2.306184 0.000000 38 H 4.709970 2.464869 0.000000 39 H 6.292945 4.959580 4.301173 0.000000 40 H 4.751896 4.297531 4.959422 2.479880 0.000000 41 H 8.260567 8.870295 10.178174 7.461139 5.545978 42 H 11.070024 12.230302 13.939945 11.681325 9.573523 43 H 9.652075 11.092717 13.090088 11.586784 9.265031 44 H 5.958071 7.006990 8.971779 8.262542 6.071541 45 H 4.827726 5.469931 7.274713 6.601194 4.537705 46 H 5.805235 6.863083 8.440611 6.354991 4.010096 47 H 5.388734 6.970708 8.869186 7.527322 5.132186 48 H 6.710773 8.106396 9.919731 8.072629 5.681700 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479968 5.961040 4.502698 0.000000 45 H 4.552116 7.167962 6.064814 1.778415 0.000000 46 H 3.525002 6.483662 6.129864 4.755633 4.375154 47 H 4.897463 6.913620 6.022619 4.918731 4.847412 48 H 3.518082 5.187038 4.626094 4.443801 4.750879 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775862 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361363 0.0722606 0.0650451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9198770278 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3068 744. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3101 1636. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000124 -0.000003337 -0.000001555 2 9 -0.000001067 -0.000001422 -0.000000315 3 9 0.000001389 0.000003437 0.000001091 4 8 0.000000494 0.000000969 0.000000354 5 7 -0.000002330 0.000000833 0.000001142 6 7 -0.000002367 0.000001666 0.000001455 7 7 -0.000003143 0.000002509 0.000002197 8 7 0.000000581 -0.000001078 -0.000000809 9 7 0.000001216 0.000001206 0.000000130 10 6 -0.000002951 0.000002524 0.000002039 11 6 -0.000002845 0.000001298 0.000001463 12 6 -0.000001555 -0.000000363 0.000000363 13 6 -0.000000082 0.000000168 -0.000000028 14 6 0.000000634 -0.000001253 -0.000000716 15 6 0.000002196 -0.000000918 -0.000001086 16 6 0.000000437 -0.000001741 -0.000000928 17 6 0.000000032 -0.000003024 -0.000001358 18 6 0.000000452 -0.000001768 -0.000000947 19 6 0.000001110 0.000000698 0.000000027 20 6 0.000000609 -0.000001160 -0.000000645 21 6 0.000000076 -0.000001762 -0.000000789 22 6 0.000000255 -0.000001182 -0.000000600 23 6 0.000000847 0.000000107 -0.000000240 24 6 0.000001436 0.000000712 -0.000000138 25 6 0.000001284 0.000000094 -0.000000370 26 6 0.000000166 0.000000501 0.000000188 27 6 0.000000608 0.000001821 0.000000604 28 6 0.000000727 0.000002196 0.000000889 29 6 0.000000307 0.000001482 0.000000525 30 6 -0.000000384 0.000000267 0.000000167 31 6 -0.000000331 -0.000000305 0.000000163 32 1 -0.000003212 0.000003323 0.000002490 33 1 -0.000002857 0.000001004 0.000001298 34 1 0.000000606 0.000000655 0.000000082 35 1 0.000000185 -0.000001975 -0.000000937 36 1 -0.000000063 -0.000003837 -0.000001680 37 1 -0.000000496 -0.000002706 -0.000001078 38 1 -0.000000173 -0.000001655 -0.000000700 39 1 0.000001971 0.000001679 0.000000150 40 1 0.000001663 0.000000606 -0.000000261 41 1 0.000001065 0.000002415 0.000000718 42 1 0.000000344 0.000001887 0.000000727 43 1 -0.000000780 -0.000000375 0.000000051 44 1 -0.000002058 -0.000001005 0.000000187 45 1 -0.000001706 -0.000000631 0.000000214 46 1 0.000002603 -0.000000162 -0.000000911 47 1 0.000002663 -0.000001782 -0.000001640 48 1 0.000002323 -0.000000615 -0.000000986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003837 RMS 0.000001442 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 0.000000043 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= 3.18D-12 DEPred=-6.10D-11 R=-5.22D-02 Trust test=-5.22D-02 RLast= 8.70D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04585 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-3.74190308D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.74515 0.25485 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000536 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 -0.00000 -0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 0.00000 -0.00000 0.00000 0.00000 3.24509 R3 2.55847 0.00000 -0.00000 0.00000 0.00000 2.55847 R4 2.53827 0.00000 0.00000 -0.00000 0.00000 2.53827 R5 2.65472 0.00000 0.00000 -0.00000 0.00000 2.65472 R6 1.84069 -0.00000 -0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 -0.00000 0.00000 -0.00000 0.00000 2.54744 R8 2.54279 0.00000 -0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 -0.00000 0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 -0.00000 -0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 -0.00000 -0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R13 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-0.00000 3.14022 D97 -0.00022 -0.00000 0.00000 -0.00000 0.00000 -0.00022 D98 -3.13421 0.00000 -0.00000 -0.00000 -0.00000 -3.13421 D99 3.13807 -0.00000 0.00000 0.00000 0.00000 3.13807 D100 0.00408 0.00000 -0.00000 0.00000 0.00000 0.00408 D101 -3.11013 0.00000 0.00000 -0.00000 -0.00000 -3.11014 D102 0.02546 -0.00000 0.00000 -0.00000 -0.00000 0.02546 D103 0.00023 0.00000 -0.00000 0.00000 -0.00000 0.00023 D104 3.13583 -0.00000 -0.00000 0.00000 0.00000 3.13583 D105 -0.02050 -0.00000 0.00000 -0.00000 -0.00000 -0.02050 D106 3.10838 0.00000 -0.00000 0.00000 0.00000 3.10838 D107 -3.13041 -0.00000 0.00000 -0.00000 -0.00000 -3.13041 D108 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D109 3.14065 -0.00000 -0.00000 0.00000 0.00000 3.14065 D110 0.00121 -0.00000 -0.00000 -0.00000 -0.00000 0.00121 D111 0.00507 0.00000 -0.00000 0.00000 -0.00000 0.00507 D112 -3.13437 0.00000 0.00000 -0.00000 -0.00000 -3.13437 D113 -3.14079 0.00000 0.00000 -0.00000 -0.00000 -3.14079 D114 -0.00006 0.00000 0.00000 -0.00000 0.00000 -0.00006 D115 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D116 3.13938 0.00000 -0.00000 0.00000 0.00000 3.13938 D117 0.00006 0.00000 -0.00000 0.00000 0.00000 0.00006 D118 3.14050 0.00000 -0.00000 0.00000 0.00000 3.14050 D119 -3.14066 0.00000 0.00000 -0.00000 -0.00000 -3.14066 D120 -0.00021 0.00000 -0.00000 0.00000 0.00000 -0.00021 D121 3.13044 0.00000 -0.00000 0.00000 0.00000 3.13044 D122 0.00140 -0.00000 -0.00000 -0.00000 -0.00000 0.00140 D123 -0.01003 0.00000 -0.00000 0.00000 0.00000 -0.01003 D124 -3.13907 -0.00000 0.00000 -0.00000 -0.00000 -3.13907 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=-5.818034D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963064 7.943622 6.660928 2 9 0 -2.017621 10.800389 2.891140 3 9 0 2.343917 9.541024 -0.062682 4 8 0 1.107464 8.410661 4.434437 5 7 0 1.136159 11.165365 5.059632 6 7 0 2.178865 10.894568 5.869981 7 7 0 2.712425 12.542371 4.419276 8 7 0 -0.481843 7.355700 6.489843 9 7 0 3.710806 4.230061 12.044757 10 6 0 3.096943 11.744499 5.450728 11 6 0 1.473351 12.143685 4.199517 12 6 0 -0.086389 10.390970 5.135930 13 6 0 -0.045356 9.171864 4.179309 14 6 0 -1.329329 8.305118 4.363564 15 6 0 -1.300551 7.076326 3.444777 16 6 0 -1.461621 7.858339 5.796293 17 6 0 -2.194854 7.254243 8.033327 18 6 0 -0.875564 7.013296 7.768698 19 6 0 2.937369 4.703009 11.324608 20 6 0 0.107869 6.426484 8.697198 21 6 0 -0.142405 6.376778 10.074658 22 6 0 0.779880 5.809663 10.939792 23 6 0 1.975707 5.289860 10.430404 24 6 0 2.242087 5.342149 9.058073 25 6 0 1.310297 5.908340 8.200773 26 6 0 0.057527 9.665802 2.741240 27 6 0 1.171727 9.358324 1.961512 28 6 0 1.260262 9.850199 0.668261 29 6 0 0.278753 10.647982 0.102639 30 6 0 -0.837666 10.960986 0.871644 31 6 0 -0.925917 10.468060 2.162620 32 1 0 4.074895 11.795143 5.907724 33 1 0 0.791957 12.527174 3.452298 34 1 0 0.984171 7.984357 5.301524 35 1 0 -2.195670 8.924085 4.116273 36 1 0 -2.751509 7.048832 8.935526 37 1 0 -1.056101 6.799199 10.478819 38 1 0 0.585228 5.774254 12.005616 39 1 0 3.171161 4.938480 8.671771 40 1 0 1.505881 5.946625 7.135447 41 1 0 1.964082 8.743457 2.368304 42 1 0 0.391090 11.011755 -0.911541 43 1 0 -1.638641 11.581021 0.486661 44 1 0 -0.933307 11.037681 4.900453 45 1 0 -0.173299 10.049973 6.169145 46 1 0 -0.411229 6.478189 3.653647 47 1 0 -2.187165 6.460180 3.608846 48 1 0 -1.280129 7.382870 2.396568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823513 0.000000 3 F 8.713361 5.416095 0.000000 4 O 4.663109 4.225958 4.799022 0.000000 5 N 5.454118 3.844723 5.507746 2.824905 0.000000 6 N 5.981062 5.147121 6.087348 3.062430 1.348047 7 N 7.640986 5.267166 5.406646 4.432511 2.188793 8 N 2.555656 5.212980 7.462985 2.804199 4.379154 9 N 9.344340 12.640127 13.291531 9.064865 10.174440 10 C 7.254994 5.796689 5.984984 4.013147 2.081592 11 C 6.586414 3.962724 5.069326 3.758261 1.345588 12 C 4.073130 2.989375 5.801238 2.416402 1.449184 13 C 4.022441 2.863792 4.882559 1.404818 2.478910 14 C 2.842121 2.977945 5.883183 2.440107 3.839812 15 C 3.722872 3.832669 5.626647 2.925477 5.026486 16 C 1.734704 4.171895 7.186177 2.959715 4.269374 17 C 1.717227 6.248891 9.559035 5.019423 5.935940 18 C 2.539747 6.279884 8.836570 4.123388 5.350304 19 C 8.189419 11.526203 12.386644 8.035527 9.179125 20 C 3.984812 7.573576 9.562205 4.807003 6.061870 21 C 4.697305 8.642205 10.906875 6.124618 7.050942 22 C 6.072239 9.874926 11.722785 7.013711 7.961581 23 C 6.755950 10.156431 11.327525 6.815047 8.004473 24 C 6.293454 9.271923 10.041369 5.664022 7.149857 25 C 4.977460 7.949804 9.085672 4.526371 6.126451 26 C 5.239639 2.369810 3.620100 2.354710 2.964301 27 C 6.417350 3.621561 2.346225 2.649066 3.586783 28 C 7.575195 4.072908 1.343195 4.034811 4.585761 29 C 7.799622 3.615565 2.348954 4.945386 5.057136 30 C 6.865683 2.344451 3.607177 4.793869 4.634329 31 C 5.545948 1.353885 4.062410 3.678136 3.623682 32 H 8.058188 6.870813 6.612343 4.736131 3.122827 33 H 6.738281 3.345207 4.866287 4.243797 2.134601 34 H 4.174961 4.769774 5.748637 0.974052 3.193811 35 H 2.832926 2.247926 6.200978 3.357905 4.124846 36 H 2.453405 7.151738 10.636828 6.083260 6.861659 37 H 4.418428 8.631739 11.410564 6.619092 7.296369 38 H 6.772165 10.728957 12.764221 8.034060 8.809897 39 H 7.120610 9.731451 9.907492 5.854049 7.480834 40 H 4.917788 7.347669 8.089194 3.677726 5.628584 41 H 6.583549 4.512016 2.586519 2.261294 3.714074 42 H 8.832104 4.506323 2.587884 5.988185 6.019438 43 H 7.287409 2.556273 4.508229 5.759966 5.365105 44 H 4.097851 2.295514 6.132934 3.359039 2.079502 45 H 3.530064 3.835357 6.740258 2.708673 2.046900 46 H 4.207504 4.673685 5.548233 2.578859 5.132332 47 H 3.481067 4.402415 6.595636 3.916703 5.940373 48 H 4.618602 3.530996 4.882544 3.303009 5.218968 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470703 6.433673 0.000000 9 N 9.213597 11.324276 7.629220 0.000000 10 C 1.319479 1.359539 5.757519 10.016229 0.000000 11 C 2.201929 1.320056 5.656251 11.365714 2.088283 12 C 2.433889 3.602149 3.346988 10.005368 3.473434 13 C 3.282261 4.361566 2.971118 10.019753 4.255467 14 C 4.613238 5.856039 2.478042 10.050362 5.709917 15 C 5.706743 6.850640 3.165559 10.352516 6.719646 16 C 4.741018 6.423316 1.301393 8.886040 6.000180 17 C 6.087811 8.068893 2.308038 7.753327 7.405088 18 C 5.291402 7.393441 1.381205 6.860457 6.598339 19 C 8.286356 10.449393 6.488662 1.157800 9.171179 20 C 5.678552 7.904961 2.466499 5.386240 6.910530 21 C 6.593788 8.840133 3.731542 4.830830 7.790157 22 C 7.315491 9.569808 4.876907 3.508051 8.409572 23 C 7.228519 9.448563 5.082840 2.596128 8.229017 24 C 6.402913 8.578045 4.250881 3.509154 7.398230 25 C 5.572205 7.763765 2.869477 4.832730 6.694446 26 C 3.974790 4.258983 4.436160 11.377572 4.571691 27 C 4.318622 4.307262 5.220209 11.593871 4.644880 28 C 5.384461 4.840111 6.568734 12.923458 5.462029 29 C 6.077291 5.305170 7.225926 13.985095 6.143826 30 C 5.838427 5.262092 6.684973 13.814210 6.087943 31 C 4.854493 4.757393 5.348725 12.572529 5.350173 32 H 2.099379 2.151779 6.388378 9.748139 1.080648 33 H 3.230186 2.150226 6.131345 12.296021 3.149486 34 H 3.196837 4.953859 1.989097 8.185382 4.315639 35 H 5.108312 6.105178 3.321275 10.944459 6.143880 36 H 6.963895 8.968281 3.350659 7.705473 8.270278 37 H 6.962646 9.159906 4.068340 5.637023 8.184465 38 H 8.148823 10.386767 5.836382 3.486446 9.215156 39 H 6.656550 8.724294 4.893689 3.488568 7.530108 40 H 5.151355 7.234446 2.520584 5.648860 6.243806 41 H 4.115234 4.381581 4.989539 10.819220 4.448704 42 H 7.014193 6.012403 8.301159 14.995918 6.952483 43 H 6.635111 5.943183 7.431670 14.705195 6.862538 44 H 3.262832 3.973283 4.035711 10.906537 4.128596 45 H 2.517045 4.195413 2.730779 9.136764 3.752602 46 H 5.578990 6.864234 2.969683 9.615403 6.578054 47 H 6.621083 7.852122 3.465577 10.532051 7.696646 48 H 6.030029 6.830247 4.170480 11.310933 6.892783 11 12 13 14 15 11 C 0.000000 12 C 2.526196 0.000000 13 C 3.337454 1.550170 0.000000 14 C 4.755683 2.547985 1.560059 0.000000 15 C 5.826001 3.914212 2.550751 1.534577 0.000000 16 C 5.433962 2.956613 2.519086 1.506595 2.483368 17 C 7.215294 4.762309 4.811556 3.914158 4.678271 18 C 6.676627 4.354646 4.269939 3.670102 4.345213 19 C 10.405476 8.932846 8.939945 8.923903 9.256583 20 C 7.401355 5.332683 5.288848 4.937124 5.476666 21 C 8.389587 6.364583 6.525111 6.143605 6.766535 22 C 9.275346 7.444703 7.595364 7.343217 7.880855 23 C 9.276380 7.635772 7.630914 7.538010 7.919868 24 C 8.393891 6.804087 6.610708 6.600955 6.860521 25 C 7.410544 5.606956 5.353556 5.237971 5.549794 26 C 3.204845 2.506216 1.524008 2.531158 3.007445 27 C 3.585788 3.567372 2.536667 3.624138 3.676921 28 C 4.216070 4.697443 3.806866 4.769540 4.686275 29 C 4.522013 5.053059 4.347782 5.121564 5.140119 30 C 4.220700 4.367318 3.843092 4.414620 4.682506 31 C 3.565551 3.090522 2.553928 3.112108 3.645291 32 H 3.131690 4.459109 5.181262 6.615916 7.564970 33 H 1.081526 2.858230 3.533800 4.812070 5.838698 34 H 4.330557 2.639187 1.931183 2.516930 3.080906 35 H 4.882056 2.764149 2.165461 1.093078 2.160175 36 H 8.138596 5.719237 5.869594 4.950120 5.679292 37 H 8.625039 6.510578 6.806980 6.303871 7.043742 38 H 10.114029 8.304078 8.555260 8.274767 8.862252 39 H 8.648618 7.269350 6.960585 7.081618 7.203337 40 H 6.857426 5.126948 4.641903 4.613485 4.772141 41 H 3.893033 3.818178 2.738815 3.875533 3.820464 42 H 5.345602 6.097972 5.430693 6.173528 6.109563 43 H 4.877128 5.043948 4.688095 5.085035 5.399725 44 H 2.739810 1.091309 2.188556 2.812825 4.236295 45 H 3.312782 1.091497 2.178737 2.764245 4.187536 46 H 5.995620 4.196729 2.768767 2.164384 1.091919 47 H 6.786051 4.711301 3.502286 2.170087 1.092080 48 H 5.787714 4.240021 2.811286 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737537 6.609163 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715905 3.024818 2.502026 3.721409 1.400894 22 C 5.973021 4.402657 3.774264 2.455102 2.421011 23 C 6.315638 5.195994 4.264347 1.438329 2.790114 24 C 5.539664 4.938892 3.764966 2.455422 2.420930 25 C 4.155424 3.758401 2.487088 3.722705 1.400266 26 C 3.861098 6.236586 5.760362 10.324583 6.780055 27 C 4.887742 7.254513 6.588927 10.604575 7.422732 28 C 6.137823 8.539379 7.938890 11.952572 8.804184 29 C 6.574855 8.973963 8.562234 12.974727 9.576884 30 C 5.853880 8.177506 7.947015 12.754514 9.093681 31 C 4.505686 6.812050 6.585290 11.493599 7.752662 32 H 6.794399 8.027933 7.129960 8.996386 7.234705 33 H 5.689547 7.596753 7.198249 11.304584 8.074365 34 H 2.498515 4.254645 3.238598 7.131604 3.837379 35 H 2.120639 4.258131 4.328279 9.804370 5.703435 36 H 3.489110 1.079825 2.209507 6.601056 2.936011 37 H 4.817912 2.735737 2.724553 4.588809 2.160536 38 H 6.862120 5.069350 4.649797 2.672808 3.405717 39 H 6.185193 5.879157 4.636419 2.673509 3.405666 40 H 3.775454 4.026350 2.685158 4.598349 2.150295 41 H 4.926458 7.183800 6.342026 9.873595 6.990621 42 H 7.640131 10.040750 9.640468 14.000256 10.650483 43 H 6.487055 8.716796 8.629858 13.627472 9.850505 44 H 3.345125 5.071568 4.942250 9.817330 6.063205 45 H 2.569446 3.921474 3.503306 8.052644 4.427164 46 H 2.756641 4.792199 4.175594 8.556168 5.070457 47 H 2.695587 4.495178 4.396658 9.427698 5.582082 48 H 3.437607 5.711945 5.400004 10.231268 6.522205 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428475 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039694 9.088886 9.052708 7.960443 6.744957 27 C 8.742980 9.662094 9.429789 8.224142 7.130916 28 C 10.124842 11.048124 10.798517 9.574729 8.501734 29 C 10.856415 11.878736 11.758055 10.592750 9.439707 30 C 10.305039 11.424543 11.465017 10.395856 9.157461 31 C 8.941635 10.082121 10.177890 9.157428 7.889930 32 H 8.031665 8.485565 8.196336 7.411141 6.896051 33 H 9.086037 10.059208 10.122941 9.227794 8.162454 34 H 5.161036 6.046577 5.877828 4.761856 3.580761 35 H 6.797575 8.069320 8.395012 7.546213 6.170062 36 H 2.925185 4.245390 5.260724 5.278617 4.282389 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332248 9.136733 8.770685 7.509939 6.517899 42 H 11.935837 12.948630 12.801984 11.617393 10.484467 43 H 11.011474 12.183011 12.309355 11.289494 10.019135 44 H 7.008705 8.169504 8.490004 7.733564 6.498923 45 H 5.361562 6.453515 6.740566 6.028565 4.845791 46 H 6.427436 7.413068 7.282446 6.126866 4.895379 47 H 6.781942 7.935320 8.076683 7.110720 5.798497 48 H 7.826859 8.927782 8.917605 7.806805 6.524825 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540755 5.471659 6.257550 7.030341 7.084573 33 H 3.038493 3.522538 3.890548 3.874914 3.430508 34 H 3.200153 3.616441 5.002471 5.883955 5.639437 35 H 2.741853 4.021309 4.968898 5.020344 4.064574 36 H 7.287550 8.328409 9.606749 10.007810 9.164820 37 H 8.326326 9.168253 10.531913 11.147201 10.472153 38 H 10.062369 10.680522 12.066673 12.865769 12.364956 39 H 8.198383 8.280117 9.582937 10.695535 10.638761 40 H 5.936249 6.206525 7.557957 8.548040 8.358903 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166665 1.083613 44 H 2.743356 3.986073 4.912566 4.963867 4.030674 45 H 3.457080 4.471202 5.688122 6.112648 5.416165 46 H 3.348596 3.696519 4.803838 5.520227 5.293095 47 H 4.008415 4.732346 5.658977 5.992656 5.437892 48 H 2.668313 3.178567 3.940601 4.284061 3.914598 31 32 33 34 35 31 C 0.000000 32 H 6.387102 0.000000 33 H 2.975619 4.164453 0.000000 34 H 4.435081 4.943900 4.908541 0.000000 35 H 2.795156 7.125465 4.727476 3.521264 0.000000 36 H 7.803600 8.848437 8.522568 5.294948 5.201031 37 H 9.090471 8.495969 9.251865 5.689612 6.804098 38 H 11.009085 9.252738 10.899721 7.070259 8.938487 39 H 9.472664 7.447853 9.512717 5.041711 8.089529 40 H 7.147449 6.504791 7.574886 2.790664 5.628691 41 H 3.371744 5.127944 4.106755 3.184374 4.515702 42 H 3.388299 7.790153 4.636839 6.936790 6.027322 43 H 2.134360 7.878976 3.949432 6.557289 4.532513 44 H 2.796472 5.164342 2.700421 3.627722 2.583755 45 H 4.097985 4.600121 3.801250 2.521760 3.093848 46 H 4.290354 7.312740 6.170771 2.632713 3.062786 47 H 4.443582 8.541666 6.760776 3.904567 2.515627 48 H 3.114257 7.776416 5.645526 3.731971 2.484139 36 37 38 39 40 36 H 0.000000 37 H 2.306183 0.000000 38 H 4.709970 2.464869 0.000000 39 H 6.292946 4.959580 4.301173 0.000000 40 H 4.751896 4.297531 4.959422 2.479880 0.000000 41 H 8.260566 8.870293 10.178172 7.461138 5.545977 42 H 11.070023 12.230302 13.939944 11.681324 9.573522 43 H 9.652073 11.092718 13.090090 11.586784 9.265030 44 H 5.958069 7.006995 8.971786 8.262551 6.071547 45 H 4.827719 5.469932 7.274718 6.601205 4.537714 46 H 5.805237 6.863080 8.440606 6.354981 4.010087 47 H 5.388739 6.970708 8.869183 7.527313 5.132177 48 H 6.710776 8.106395 9.919728 8.072620 5.681692 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479967 5.961038 4.502696 0.000000 45 H 4.552118 7.167962 6.064813 1.778415 0.000000 46 H 3.525003 6.483663 6.129864 4.755634 4.375155 47 H 4.897463 6.913619 6.022617 4.918732 4.847412 48 H 3.518081 5.187037 4.626093 4.443801 4.750879 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361363 0.0722606 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9200164531 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000008 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1914. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 1278 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1914. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2215 1140. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 A.U. after 2 cycles NFock= 2 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 0.000000116 -0.000003483 -0.000001608 2 9 -0.000001060 -0.000001371 -0.000000306 3 9 0.000001382 0.000003425 0.000001064 4 8 0.000000450 0.000000975 0.000000347 5 7 -0.000002271 0.000000741 0.000001178 6 7 -0.000002374 0.000001580 0.000001299 7 7 -0.000003075 0.000002497 0.000002185 8 7 0.000000603 -0.000000894 -0.000000867 9 7 0.000001182 0.000001249 0.000000147 10 6 -0.000002953 0.000002600 0.000002035 11 6 -0.000002924 0.000001437 0.000001644 12 6 -0.000001605 -0.000000336 0.000000348 13 6 -0.000000082 0.000000127 -0.000000075 14 6 0.000000671 -0.000001212 -0.000000656 15 6 0.000002170 -0.000000927 -0.000001100 16 6 0.000000491 -0.000001687 -0.000000912 17 6 0.000000011 -0.000003029 -0.000001378 18 6 0.000000410 -0.000001836 -0.000000867 19 6 0.000001222 0.000000616 0.000000074 20 6 0.000000627 -0.000001165 -0.000000663 21 6 0.000000077 -0.000001789 -0.000000767 22 6 0.000000184 -0.000001160 -0.000000592 23 6 0.000000801 0.000000142 -0.000000254 24 6 0.000001464 0.000000745 -0.000000194 25 6 0.000001287 0.000000111 -0.000000381 26 6 0.000000199 0.000000468 0.000000121 27 6 0.000000504 0.000001828 0.000000647 28 6 0.000000738 0.000002165 0.000000943 29 6 0.000000358 0.000001489 0.000000488 30 6 -0.000000419 0.000000318 0.000000188 31 6 -0.000000272 -0.000000407 0.000000202 32 1 -0.000003198 0.000003298 0.000002462 33 1 -0.000002869 0.000001033 0.000001327 34 1 0.000000587 0.000000658 0.000000078 35 1 0.000000210 -0.000001974 -0.000000923 36 1 -0.000000081 -0.000003857 -0.000001682 37 1 -0.000000510 -0.000002728 -0.000001082 38 1 -0.000000174 -0.000001668 -0.000000700 39 1 0.000001992 0.000001688 0.000000151 40 1 0.000001674 0.000000606 -0.000000261 41 1 0.000001046 0.000002410 0.000000692 42 1 0.000000343 0.000001900 0.000000716 43 1 -0.000000781 -0.000000346 0.000000046 44 1 -0.000002054 -0.000001023 0.000000228 45 1 -0.000001681 -0.000000637 0.000000187 46 1 0.000002606 -0.000000163 -0.000000912 47 1 0.000002664 -0.000001793 -0.000001644 48 1 0.000002315 -0.000000621 -0.000000973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003857 RMS 0.000001445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000228 RMS 0.000000059 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= -4.77D-11 DEPred=-5.82D-12 R= 8.21D+00 Trust test= 8.21D+00 RLast= 2.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04585 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-6.81749004D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21330453D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002772 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 -0.00000 0.00000 0.00000 0.00000 3.27812 R2 3.24509 -0.00000 0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R4 2.53827 0.00000 0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 -0.00000 0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 -0.00000 0.00000 0.00000 0.00000 1.84069 R7 2.54744 -0.00000 0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 0.00000 0.00000 0.00000 0.00000 2.54279 R9 2.73856 0.00000 0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R11 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 -0.00000 0.00000 -0.00000 -0.00000 2.45928 R14 2.61010 0.00000 0.00000 0.00000 0.00000 2.61010 R15 2.18792 -0.00000 0.00000 -0.00000 -0.00000 2.18792 R16 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 R17 2.04379 0.00000 0.00000 0.00000 0.00000 2.04379 R18 2.92940 -0.00000 0.00000 0.00000 0.00000 2.92940 R19 2.06227 -0.00000 0.00000 -0.00000 -0.00000 2.06227 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.94808 -0.00000 0.00000 -0.00000 -0.00000 2.94808 R22 2.87996 -0.00000 0.00000 0.00000 0.00000 2.87996 R23 2.89993 0.00000 0.00000 0.00000 0.00000 2.89993 R24 2.84705 -0.00000 0.00000 0.00000 0.00000 2.84705 R25 2.06562 -0.00000 0.00000 0.00000 0.00000 2.06562 R26 2.06343 -0.00000 0.00000 0.00000 0.00000 2.06343 R27 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R28 2.06416 -0.00000 0.00000 -0.00000 -0.00000 2.06416 R29 2.58320 0.00000 0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R31 2.78605 0.00000 0.00000 0.00000 0.00000 2.78605 R32 2.71805 0.00000 0.00000 0.00000 0.00000 2.71805 R33 2.64731 0.00000 0.00000 0.00000 0.00000 2.64731 R34 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R35 2.61895 -0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R37 2.64540 -0.00000 0.00000 0.00000 0.00000 2.64540 R38 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 R39 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R40 2.62105 0.00000 0.00000 0.00000 0.00000 2.62105 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63477 -0.00000 0.00000 -0.00000 -0.00000 2.63477 R44 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R45 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R46 2.04525 -0.00000 0.00000 -0.00000 -0.00000 2.04525 R47 2.61831 0.00000 0.00000 0.00000 0.00000 2.61831 R48 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61669 0.00000 0.00000 0.00000 0.00000 2.61670 R51 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 A1 1.56221 0.00000 0.00000 0.00000 0.00000 1.56221 A2 1.87019 0.00000 0.00000 -0.00000 -0.00000 1.87019 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11010 0.00000 0.00000 0.00000 0.00000 2.11010 A5 2.25696 0.00000 0.00000 -0.00000 -0.00000 2.25695 A6 1.79034 0.00000 0.00000 0.00000 0.00000 1.79034 A7 1.78701 -0.00000 0.00000 -0.00000 -0.00000 1.78701 A8 1.95474 -0.00000 0.00000 0.00000 0.00000 1.95474 A9 2.00678 0.00000 0.00000 0.00000 0.00000 2.00678 A10 2.12408 0.00000 0.00000 -0.00000 -0.00000 2.12408 A11 2.15231 -0.00000 0.00000 -0.00000 -0.00000 2.15231 A12 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.14307 -0.00000 0.00000 -0.00000 -0.00000 2.14307 A14 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94488 -0.00000 0.00000 0.00000 0.00000 1.94489 A16 1.90357 -0.00000 0.00000 -0.00000 -0.00000 1.90357 A17 1.85871 0.00000 0.00000 0.00000 0.00000 1.85871 A18 1.93203 0.00000 0.00000 0.00000 0.00000 1.93203 A19 1.91832 -0.00000 0.00000 -0.00000 -0.00000 1.91832 A20 1.90455 -0.00000 0.00000 0.00000 0.00000 1.90455 A21 1.91323 -0.00000 0.00000 0.00000 0.00000 1.91323 A22 1.93146 -0.00000 0.00000 0.00000 0.00000 1.93146 A23 1.86668 0.00000 0.00000 -0.00000 -0.00000 1.86668 A24 1.92012 0.00000 0.00000 -0.00000 -0.00000 1.92012 A25 1.90626 0.00000 0.00000 0.00000 0.00000 1.90626 A26 1.92525 -0.00000 0.00000 -0.00000 -0.00000 1.92525 A27 1.93770 -0.00000 0.00000 0.00000 0.00000 1.93770 A28 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A29 1.88702 0.00000 0.00000 -0.00000 -0.00000 1.88702 A30 1.91087 0.00000 0.00000 -0.00000 -0.00000 1.91087 A31 1.91011 0.00000 0.00000 -0.00000 -0.00000 1.91011 A32 1.88964 -0.00000 0.00000 -0.00000 -0.00000 1.88964 A33 1.91705 0.00000 0.00000 -0.00000 -0.00000 1.91705 A34 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A35 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A36 1.90015 -0.00000 0.00000 -0.00000 -0.00000 1.90015 A37 1.89871 -0.00000 0.00000 0.00000 0.00000 1.89871 A38 1.89408 -0.00000 0.00000 -0.00000 -0.00000 1.89408 A39 1.98777 0.00000 0.00000 -0.00000 -0.00000 1.98777 A40 2.13580 -0.00000 0.00000 -0.00000 -0.00000 2.13580 A41 2.15943 0.00000 0.00000 0.00000 0.00000 2.15944 A42 1.92602 -0.00000 0.00000 0.00000 0.00000 1.92602 A43 2.11004 0.00000 0.00000 -0.00000 -0.00000 2.11004 A44 2.24687 0.00000 0.00000 0.00000 0.00000 2.24687 A45 1.99397 -0.00000 0.00000 -0.00000 -0.00000 1.99397 A46 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A47 2.20435 -0.00000 0.00000 -0.00000 -0.00000 2.20435 A48 2.11087 -0.00000 0.00000 -0.00000 -0.00000 2.11087 A49 2.09072 0.00000 0.00000 0.00000 0.00000 2.09072 A50 2.08159 0.00000 0.00000 -0.00000 -0.00000 2.08159 A51 2.10532 0.00000 0.00000 0.00000 0.00000 2.10532 A52 2.09789 -0.00000 0.00000 -0.00000 -0.00000 2.09789 A53 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A54 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A55 2.10323 0.00000 0.00000 0.00000 0.00000 2.10323 A56 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A57 2.09026 -0.00000 0.00000 -0.00000 -0.00000 2.09026 A58 2.09188 0.00000 0.00000 0.00000 0.00000 2.09188 A59 2.10104 0.00000 0.00000 -0.00000 -0.00000 2.10104 A60 2.08711 -0.00000 0.00000 0.00000 0.00000 2.08712 A61 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A62 2.10304 0.00000 0.00000 -0.00000 -0.00000 2.10304 A63 2.10460 -0.00000 0.00000 -0.00000 -0.00000 2.10460 A64 2.08331 0.00000 0.00000 0.00000 0.00000 2.08331 A65 2.09525 0.00000 0.00000 -0.00000 -0.00000 2.09525 A66 2.10619 0.00000 0.00000 -0.00000 -0.00000 2.10619 A67 2.12969 -0.00000 0.00000 0.00000 0.00000 2.12969 A68 2.04686 0.00000 0.00000 -0.00000 -0.00000 2.04686 A69 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A70 2.09456 -0.00000 0.00000 -0.00000 -0.00000 2.09456 A71 2.10063 -0.00000 0.00000 -0.00000 -0.00000 2.10063 A72 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 A73 2.07361 -0.00000 0.00000 -0.00000 -0.00000 2.07361 A74 2.14102 0.00000 0.00000 -0.00000 -0.00000 2.14102 A75 2.06273 -0.00000 0.00000 -0.00000 -0.00000 2.06273 A76 2.09680 0.00000 0.00000 0.00000 0.00000 2.09680 A77 2.12366 0.00000 0.00000 0.00000 0.00000 2.12366 A78 2.07872 -0.00000 0.00000 -0.00000 -0.00000 2.07872 A79 2.12408 0.00000 0.00000 -0.00000 -0.00000 2.12408 A80 2.08038 0.00000 0.00000 0.00000 0.00000 2.08038 A81 2.07886 0.00000 0.00000 0.00000 0.00000 2.07886 A82 2.05521 -0.00000 0.00000 -0.00000 -0.00000 2.05521 A83 2.14905 0.00000 0.00000 0.00000 0.00000 2.14905 A84 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 A85 3.14239 -0.00000 0.00000 0.00000 0.00000 3.14239 D1 -0.00043 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D2 3.12118 -0.00000 0.00000 -0.00001 -0.00001 3.12117 D3 0.00725 0.00000 0.00000 0.00000 0.00000 0.00725 D4 -3.11190 -0.00000 0.00000 -0.00000 -0.00000 -3.11190 D5 1.22208 -0.00000 0.00000 -0.00001 -0.00001 1.22207 D6 -0.89884 -0.00000 0.00000 -0.00001 -0.00001 -0.89885 D7 -2.99643 0.00000 0.00000 -0.00001 -0.00001 -2.99644 D8 0.00661 -0.00000 0.00000 -0.00000 -0.00000 0.00661 D9 3.08373 -0.00000 0.00000 0.00000 0.00000 3.08373 D10 -0.00806 0.00000 0.00000 0.00000 0.00000 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-0.00021 D121 3.13044 -0.00000 0.00000 -0.00000 -0.00000 3.13044 D122 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D123 -0.01003 -0.00000 0.00000 -0.00000 -0.00000 -0.01003 D124 -3.13907 0.00000 0.00000 0.00000 0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.970467D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963079 7.943574 6.660911 2 9 0 -2.017609 10.800410 2.891159 3 9 0 2.343901 9.541016 -0.062693 4 8 0 1.107461 8.410641 4.434425 5 7 0 1.136179 11.165349 5.059630 6 7 0 2.178897 10.894540 5.869957 7 7 0 2.712433 12.542367 4.419270 8 7 0 -0.481843 7.355707 6.489845 9 7 0 3.710810 4.230109 12.044782 10 6 0 3.096968 11.744479 5.450703 11 6 0 1.473356 12.143683 4.199525 12 6 0 -0.086370 10.390956 5.135937 13 6 0 -0.045353 9.171856 4.179307 14 6 0 -1.329333 8.305121 4.363564 15 6 0 -1.300574 7.076336 3.444768 16 6 0 -1.461625 7.858332 5.796290 17 6 0 -2.194868 7.254197 8.033310 18 6 0 -0.875570 7.013282 7.768693 19 6 0 2.937373 4.703047 11.324627 20 6 0 0.107866 6.426484 8.697199 21 6 0 -0.142422 6.376761 10.074656 22 6 0 0.779865 5.809659 10.939795 23 6 0 1.975709 5.289886 10.430416 24 6 0 2.242103 5.342191 9.058088 25 6 0 1.310311 5.908370 8.200783 26 6 0 0.057527 9.665801 2.741242 27 6 0 1.171720 9.358317 1.961506 28 6 0 1.260254 9.850198 0.668258 29 6 0 0.278750 10.647994 0.102644 30 6 0 -0.837662 10.961005 0.871657 31 6 0 -0.925911 10.468073 2.162630 32 1 0 4.074928 11.795115 5.907683 33 1 0 0.791949 12.527184 3.452324 34 1 0 0.984170 7.984340 5.301515 35 1 0 -2.195669 8.924099 4.116283 36 1 0 -2.751529 7.048766 8.935501 37 1 0 -1.056131 6.799159 10.478810 38 1 0 0.585202 5.774237 12.005617 39 1 0 3.171190 4.938545 8.671794 40 1 0 1.505906 5.946666 7.135459 41 1 0 1.964070 8.743439 2.368291 42 1 0 0.391085 11.011772 -0.911534 43 1 0 -1.638632 11.581051 0.486682 44 1 0 -0.933288 11.037671 4.900476 45 1 0 -0.173268 10.049952 6.169151 46 1 0 -0.411256 6.478190 3.653626 47 1 0 -2.187192 6.460196 3.608839 48 1 0 -1.280158 7.382888 2.396560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823532 0.000000 3 F 8.713363 5.416095 0.000000 4 O 4.663119 4.225959 4.799021 0.000000 5 N 5.454159 3.844714 5.507743 2.824911 0.000000 6 N 5.981114 5.147112 6.087329 3.062431 1.348046 7 N 7.641027 5.267147 5.406654 4.432531 2.188793 8 N 2.555656 5.212974 7.462986 2.804198 4.379142 9 N 9.344340 12.640113 13.291543 9.064867 10.174411 10 C 7.255043 5.796674 5.984972 4.013158 2.081592 11 C 6.586448 3.962707 5.069342 3.758280 1.345588 12 C 4.073166 2.989376 5.801239 2.416402 1.449184 13 C 4.022456 2.863792 4.882559 1.404818 2.478911 14 C 2.842120 2.977946 5.883182 2.440106 3.839813 15 C 3.722848 3.832669 5.626644 2.925479 5.026488 16 C 1.734704 4.171898 7.186177 2.959717 4.269382 17 C 1.717227 6.248901 9.559039 5.019433 5.935972 18 C 2.539747 6.279883 8.836574 4.123392 5.350311 19 C 8.189419 11.526190 12.386654 8.035528 9.179098 20 C 3.984812 7.573571 9.562210 4.807006 6.061863 21 C 4.697304 8.642200 10.906885 6.124628 7.050949 22 C 6.072238 9.874918 11.722797 7.013720 7.961578 23 C 6.755950 10.156420 11.327533 6.815048 8.004451 24 C 6.293455 9.271910 10.041371 5.664014 7.149819 25 C 4.977461 7.949793 9.085673 4.526362 6.126418 26 C 5.239650 2.369810 3.620100 2.354710 2.964297 27 C 6.417356 3.621560 2.346225 2.649066 3.586781 28 C 7.575199 4.072907 1.343195 4.034810 4.585757 29 C 7.799629 3.615565 2.348954 4.945386 5.057128 30 C 6.865693 2.344451 3.607177 4.793869 4.634319 31 C 5.545960 1.353885 4.062409 3.678135 3.623674 32 H 8.058242 6.870798 6.612322 4.736140 3.122826 33 H 6.738305 3.345186 4.866323 4.243819 2.134601 34 H 4.174973 4.769774 5.748637 0.974052 3.193812 35 H 2.832928 2.247927 6.200978 3.357904 4.124842 36 H 2.453405 7.151752 10.636833 6.083271 6.861699 37 H 4.418426 8.631738 11.410577 6.619108 7.296393 38 H 6.772164 10.728951 12.764236 8.034072 8.809903 39 H 7.120611 9.731435 9.907492 5.854034 7.480781 40 H 4.917790 7.347657 8.089188 3.677705 5.628536 41 H 6.583553 4.512016 2.586519 2.261293 3.714076 42 H 8.832110 4.506323 2.587884 5.988185 6.019430 43 H 7.287421 2.556273 4.508229 5.759966 5.365094 44 H 4.097880 2.295517 6.132943 3.359040 2.079502 45 H 3.530114 3.835364 6.740255 2.708668 2.046900 46 H 4.207483 4.673683 5.548226 2.578859 5.132335 47 H 3.481027 4.402417 6.595635 3.916703 5.940375 48 H 4.618579 3.530994 4.882545 3.303013 5.218969 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470698 6.433671 0.000000 9 N 9.213569 11.324258 7.629222 0.000000 10 C 1.319479 1.359539 5.757519 10.016209 0.000000 11 C 2.201929 1.320056 5.656244 11.365690 2.088283 12 C 2.433889 3.602149 3.346969 10.005336 3.473434 13 C 3.282259 4.361572 2.971112 10.019746 4.255469 14 C 4.613241 5.856042 2.478044 10.050368 5.709921 15 C 5.706746 6.850648 3.165575 10.352547 6.719652 16 C 4.741033 6.423327 1.301393 8.886042 6.000195 17 C 6.087858 8.068930 2.308038 7.753325 7.405135 18 C 5.291421 7.393456 1.381205 6.860458 6.598361 19 C 8.286332 10.449377 6.488664 1.157800 9.171162 20 C 5.678555 7.904965 2.466500 5.386241 6.910538 21 C 6.593811 8.840152 3.731542 4.830829 7.790185 22 C 7.315502 9.569819 4.876907 3.508050 8.409589 23 C 7.228501 9.448552 5.082842 2.596128 8.229006 24 C 6.402871 8.578017 4.250883 3.509155 7.398196 25 C 5.572170 7.763743 2.869479 4.832731 6.694419 26 C 3.974779 4.258983 4.436157 11.377570 4.571683 27 C 4.318608 4.307270 5.220208 11.593876 4.644873 28 C 5.384443 4.840113 6.568734 12.923464 5.462014 29 C 6.077272 5.305159 7.225925 13.985097 6.143807 30 C 5.838411 5.262075 6.684970 13.814206 6.087922 31 C 4.854480 4.757380 5.348720 12.572522 5.350158 32 H 2.099379 2.151779 6.388382 9.748122 1.080648 33 H 3.230186 2.150226 6.131334 12.295997 3.149486 34 H 3.196836 4.953873 1.989097 8.185382 4.315647 35 H 5.108311 6.105173 3.321273 10.944458 6.143877 36 H 6.963953 8.968326 3.350659 7.705471 8.270336 37 H 6.962692 9.159942 4.068340 5.637022 8.184515 38 H 8.148846 10.386787 5.836383 3.486444 9.215186 39 H 6.656486 8.724249 4.893692 3.488570 7.530051 40 H 5.151297 7.234408 2.520587 5.648861 6.243757 41 H 4.115222 4.381600 4.989540 10.819230 4.448703 42 H 7.014173 6.012391 8.301158 14.995921 6.952461 43 H 6.635094 5.943159 7.431666 14.705188 6.862516 44 H 3.262833 3.973280 4.035686 10.906497 4.128595 45 H 2.517047 4.195413 2.730754 9.136721 3.752604 46 H 5.578993 6.864247 2.969707 9.615446 6.578063 47 H 6.621087 7.852129 3.465596 10.532087 7.696652 48 H 6.030029 6.830254 4.170495 11.310967 6.892786 11 12 13 14 15 11 C 0.000000 12 C 2.526196 0.000000 13 C 3.337461 1.550170 0.000000 14 C 4.755684 2.547984 1.560059 0.000000 15 C 5.826008 3.914212 2.550752 1.534577 0.000000 16 C 5.433968 2.956616 2.519088 1.506595 2.483367 17 C 7.215321 4.762330 4.811566 3.914158 4.678260 18 C 6.676634 4.354644 4.269940 3.670103 4.345220 19 C 10.405455 8.932816 8.939938 8.923907 9.256613 20 C 7.401351 5.332668 5.288845 4.937126 5.476682 21 C 8.389594 6.364577 6.525114 6.143607 6.766546 22 C 9.275346 7.444690 7.595364 7.343219 7.880872 23 C 9.276363 7.635744 7.630907 7.538014 7.919894 24 C 8.393861 6.804049 6.610695 6.600960 6.860553 25 C 7.410518 5.606922 5.353544 5.237976 5.549824 26 C 3.204850 2.506217 1.524008 2.531158 3.007444 27 C 3.585802 3.567372 2.536666 3.624137 3.676920 28 C 4.216081 4.697444 3.806866 4.769540 4.686274 29 C 4.522013 5.053061 4.347782 5.121564 5.140117 30 C 4.220691 4.367320 3.843092 4.414620 4.682504 31 C 3.565542 3.090523 2.553928 3.112108 3.645289 32 H 3.131690 4.459109 5.181263 6.615920 7.564976 33 H 1.081526 2.858229 3.533809 4.812069 5.838704 34 H 4.330568 2.639180 1.931181 2.516933 3.080916 35 H 4.882049 2.764147 2.165460 1.093078 2.160176 36 H 8.138631 5.719265 5.869606 4.950119 5.679277 37 H 8.625060 6.510586 6.806988 6.303871 7.043744 38 H 10.114036 8.304071 8.555263 8.274768 8.862265 39 H 8.648575 7.269302 6.960568 7.081623 7.203376 40 H 6.857389 5.126903 4.641884 4.613491 4.772179 41 H 3.893056 3.818178 2.738815 3.875531 3.820463 42 H 5.345601 6.097974 5.430694 6.173528 6.109561 43 H 4.877113 5.043949 4.688096 5.085036 5.399723 44 H 2.739805 1.091308 2.188556 2.812820 4.236291 45 H 3.312780 1.091497 2.178736 2.764248 4.187539 46 H 5.995630 4.196729 2.768765 2.164384 1.091919 47 H 6.786056 4.711301 3.502286 2.170088 1.092080 48 H 5.787720 4.240023 2.811288 2.173025 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430408 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737539 6.609162 5.702665 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715905 3.024817 2.502025 3.721409 1.400894 22 C 5.973021 4.402656 3.774263 2.455102 2.421011 23 C 6.315640 5.195993 4.264347 1.438329 2.790114 24 C 5.539666 4.938892 3.764967 2.455423 2.420930 25 C 4.155426 3.758401 2.487089 3.722705 1.400266 26 C 3.861100 6.236594 5.760364 10.324579 6.780054 27 C 4.887743 7.254518 6.588930 10.604579 7.422734 28 C 6.137823 8.539384 7.938893 11.952577 8.804187 29 C 6.574856 8.973968 8.562237 12.974728 9.576884 30 C 5.853881 8.177512 7.947016 12.754509 9.093679 31 C 4.505688 6.812058 6.585291 11.493592 7.752659 32 H 6.794416 8.027986 7.129987 8.996373 7.234720 33 H 5.689548 7.596769 7.198249 11.304562 8.074356 34 H 2.498519 4.254656 3.238605 7.131603 3.837381 35 H 2.120638 4.258131 4.328278 9.804368 5.703433 36 H 3.489111 1.079825 2.209507 6.601054 2.936011 37 H 4.817910 2.735735 2.724552 4.588809 2.160536 38 H 6.862120 5.069348 4.649797 2.672808 3.405717 39 H 6.185196 5.879157 4.636420 2.673509 3.405666 40 H 3.775457 4.026351 2.685160 4.598349 2.150296 41 H 4.926458 7.183805 6.342030 9.873603 6.990626 42 H 7.640132 10.040755 9.640471 14.000258 10.650484 43 H 6.487057 8.716803 8.629859 13.627465 9.850502 44 H 3.345119 5.071579 4.942238 9.817291 6.063180 45 H 2.569453 3.921505 3.503303 8.052603 4.427141 46 H 2.756642 4.792191 4.175606 8.556208 5.070482 47 H 2.695584 4.495158 4.396663 9.427731 5.582099 48 H 3.437607 5.711935 5.400010 10.231299 6.522221 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791004 2.428475 1.398923 0.000000 25 C 2.416863 2.791650 2.407601 1.387000 0.000000 26 C 8.039697 9.088888 9.052705 7.960435 6.744950 27 C 8.742988 9.662101 9.429792 8.224139 7.130912 28 C 10.124850 11.048132 10.798521 9.574728 8.501732 29 C 10.856419 11.878739 11.758056 10.592747 9.439703 30 C 10.305039 11.424542 11.465013 10.395849 9.157455 31 C 8.941635 10.082119 10.177883 9.157419 7.889922 32 H 8.031703 8.485592 8.196331 7.411108 6.896026 33 H 9.086035 10.059201 10.122922 9.227766 8.162430 34 H 5.161046 6.046585 5.877828 4.761848 3.580751 35 H 6.797571 8.069316 8.395010 7.546213 6.170062 36 H 2.925184 4.245388 5.260723 5.278616 4.282389 37 H 1.084724 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145665 1.083807 41 H 8.332259 9.136744 8.770692 7.509939 6.517897 42 H 11.935842 12.948634 12.801986 11.617391 10.484465 43 H 11.011472 12.183007 12.309349 11.289486 10.019128 44 H 7.008687 8.169479 8.489967 7.733521 6.498884 45 H 5.361553 6.453495 6.740528 6.028515 4.845744 46 H 6.427456 7.413094 7.282483 6.126910 4.895418 47 H 6.781949 7.935335 8.076713 7.110760 5.798533 48 H 7.826870 8.927800 8.917633 7.806838 6.524855 26 27 28 29 30 26 C 0.000000 27 C 1.394259 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791772 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540744 5.471647 6.257529 7.030315 7.084549 33 H 3.038507 3.522567 3.890577 3.874930 3.430508 34 H 3.200153 3.616441 5.002471 5.883955 5.639436 35 H 2.741852 4.021308 4.968897 5.020345 4.064574 36 H 7.287559 8.328416 9.606755 10.007817 9.164829 37 H 8.326333 9.168264 10.531923 11.147208 10.472157 38 H 10.062373 10.680533 12.066684 12.865775 12.364957 39 H 8.198371 8.280110 9.582933 10.695529 10.638752 40 H 5.936237 6.206515 7.557949 8.548034 8.358894 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874755 3.381178 2.166665 1.083613 44 H 2.743362 3.986080 4.912575 4.963877 4.030682 45 H 3.457080 4.471200 5.688121 6.112649 5.416168 46 H 3.348592 3.696513 4.803832 5.520222 5.293090 47 H 4.008415 4.732346 5.658976 5.992656 5.437893 48 H 2.668314 3.178569 3.940602 4.284060 3.914596 31 32 33 34 35 31 C 0.000000 32 H 6.387085 0.000000 33 H 2.975616 4.164453 0.000000 34 H 4.435080 4.943908 4.908552 0.000000 35 H 2.795156 7.125464 4.727465 3.521265 0.000000 36 H 7.803610 8.848504 8.522590 5.294960 5.201031 37 H 9.090474 8.496031 9.251874 5.689628 6.804092 38 H 11.009084 9.252780 10.899718 7.070270 8.938482 39 H 9.472651 7.447791 9.512681 5.041696 8.089530 40 H 7.147439 6.504741 7.574855 2.790640 5.628694 41 H 3.371743 5.127938 4.106790 3.184374 4.515700 42 H 3.388299 7.790125 4.636854 6.936791 6.027322 43 H 2.134360 7.878950 3.949421 6.557289 4.532514 44 H 2.796479 5.164341 2.700414 3.627714 2.583747 45 H 4.097988 4.600123 3.801246 2.521747 3.093852 46 H 4.290350 7.312750 6.170782 2.632725 3.062786 47 H 4.443583 8.541674 6.760778 3.904575 2.515629 48 H 3.114255 7.776418 5.645534 3.731982 2.484138 36 37 38 39 40 36 H 0.000000 37 H 2.306182 0.000000 38 H 4.709969 2.464869 0.000000 39 H 6.292946 4.959580 4.301173 0.000000 40 H 4.751897 4.297531 4.959422 2.479880 0.000000 41 H 8.260572 8.870308 10.178187 7.461133 5.545966 42 H 11.070029 12.230309 13.939951 11.681320 9.573516 43 H 9.652082 11.092719 13.090087 11.586774 9.265023 44 H 5.958087 7.006988 8.971766 8.262501 6.071503 45 H 4.827757 5.469941 7.274706 6.601144 4.537657 46 H 5.805225 6.863091 8.440629 6.355032 4.010136 47 H 5.388712 6.970702 8.869193 7.527363 5.132225 48 H 6.710761 8.106398 9.919742 8.072662 5.681729 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529593 0.000000 44 H 4.479972 5.961048 4.502704 0.000000 45 H 4.552113 7.167963 6.064817 1.778414 0.000000 46 H 3.524998 6.483656 6.129859 4.755631 4.375156 47 H 4.897462 6.913619 6.022619 4.918727 4.847415 48 H 3.518084 5.187036 4.626090 4.443800 4.750882 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361361 0.0722607 0.0650451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9195811202 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000028 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1633. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2261 263. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1633. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 2397 2226. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 -0.000000059 -0.000003392 -0.000001522 2 9 -0.000000914 -0.000001503 -0.000000300 3 9 0.000001410 0.000003404 0.000001131 4 8 0.000000688 0.000000807 0.000000473 5 7 -0.000002307 0.000001223 0.000000889 6 7 -0.000002210 0.000001588 0.000001686 7 7 -0.000003462 0.000002487 0.000002070 8 7 0.000000907 -0.000001395 -0.000000479 9 7 0.000001338 0.000001169 0.000000159 10 6 -0.000002874 0.000002368 0.000002135 11 6 -0.000002822 0.000001281 0.000001351 12 6 -0.000001497 -0.000000473 0.000000257 13 6 -0.000000186 0.000000210 0.000000207 14 6 0.000000585 -0.000001299 -0.000000910 15 6 0.000002265 -0.000000873 -0.000001016 16 6 0.000000298 -0.000001545 -0.000000841 17 6 0.000000182 -0.000002922 -0.000001409 18 6 0.000000479 -0.000001749 -0.000001147 19 6 0.000000833 0.000000804 -0.000000068 20 6 0.000000516 -0.000001147 -0.000000675 21 6 -0.000000011 -0.000001688 -0.000000966 22 6 0.000000362 -0.000001241 -0.000000540 23 6 0.000001026 0.000000047 -0.000000297 24 6 0.000001432 0.000000700 -0.000000075 25 6 0.000001261 0.000000083 -0.000000309 26 6 -0.000000206 0.000000633 0.000000347 27 6 0.000000980 0.000001696 0.000000441 28 6 0.000000665 0.000002348 0.000000640 29 6 0.000000085 0.000001514 0.000000710 30 6 -0.000000205 0.000000124 0.000000238 31 6 -0.000000668 0.000000009 -0.000000143 32 1 -0.000003160 0.000003326 0.000002528 33 1 -0.000002788 0.000000991 0.000001391 34 1 0.000000565 0.000000682 0.000000082 35 1 0.000000117 -0.000001960 -0.000000982 36 1 -0.000000044 -0.000003827 -0.000001719 37 1 -0.000000467 -0.000002716 -0.000001071 38 1 -0.000000188 -0.000001642 -0.000000666 39 1 0.000001935 0.000001697 0.000000157 40 1 0.000001647 0.000000613 -0.000000249 41 1 0.000001140 0.000002345 0.000000778 42 1 0.000000359 0.000001860 0.000000781 43 1 -0.000000695 -0.000000441 0.000000103 44 1 -0.000002132 -0.000000950 0.000000083 45 1 -0.000001784 -0.000000737 0.000000297 46 1 0.000002630 -0.000000192 -0.000000903 47 1 0.000002642 -0.000001753 -0.000001614 48 1 0.000002335 -0.000000566 -0.000001028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003827 RMS 0.000001446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000351 RMS 0.000000086 Search for a local minimum. Step number 259 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 259 DE= 1.27D-11 DEPred=-1.97D-11 R=-6.46D-01 Trust test=-6.46D-01 RLast= 9.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04585 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-1.08025936D-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= 2.21330450D-03 Skip linear search -- no minimum in search direction. 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 3.27812 0.00000 0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 0.00000 0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 0.00000 0.00000 0.00000 0.00000 2.65472 R6 1.84069 -0.00000 0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 0.00000 0.00000 0.00000 0.00000 2.54744 R8 2.54279 -0.00000 0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 -0.00000 0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R12 2.49454 -0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 0.00000 0.00000 0.00000 0.00000 2.45928 R14 2.61010 -0.00000 0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R17 2.04379 -0.00000 0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 -0.00000 0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.94808 -0.00000 0.00000 0.00000 0.00000 2.94809 R22 2.87996 0.00000 0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 -0.00000 0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 -0.00000 0.00000 -0.00000 -0.00000 2.84705 R25 2.06562 0.00000 0.00000 -0.00000 -0.00000 2.06562 R26 2.06343 0.00000 0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 0.00000 0.00000 -0.00000 -0.00000 2.06373 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58320 -0.00000 0.00000 0.00000 0.00000 2.58320 R30 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 -0.00000 0.00000 -0.00000 -0.00000 2.78605 R32 2.71805 -0.00000 0.00000 -0.00000 -0.00000 2.71805 R33 2.64731 -0.00000 0.00000 -0.00000 -0.00000 2.64731 R34 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R35 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R37 2.64540 -0.00000 0.00000 -0.00000 -0.00000 2.64540 R38 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R39 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R40 2.62105 -0.00000 0.00000 -0.00000 -0.00000 2.62105 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63477 0.00000 0.00000 0.00000 0.00000 2.63477 R44 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R45 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R46 2.04525 0.00000 0.00000 0.00000 0.00000 2.04525 R47 2.61831 -0.00000 0.00000 -0.00000 -0.00000 2.61831 R48 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61670 -0.00000 0.00000 -0.00000 -0.00000 2.61669 R51 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 A1 1.56221 -0.00000 0.00000 -0.00000 -0.00000 1.56220 A2 1.87019 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.376270D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963060 7.943637 6.660932 2 9 0 -2.017626 10.800384 2.891135 3 9 0 2.343917 9.541025 -0.062682 4 8 0 1.107464 8.410669 4.434441 5 7 0 1.136154 11.165368 5.059637 6 7 0 2.178852 10.894570 5.869995 7 7 0 2.712431 12.542362 4.419284 8 7 0 -0.481843 7.355699 6.489842 9 7 0 3.710809 4.230052 12.044747 10 6 0 3.096938 11.744494 5.450744 11 6 0 1.473357 12.143681 4.199518 12 6 0 -0.086396 10.390975 5.135927 13 6 0 -0.045358 9.171868 4.179308 14 6 0 -1.329328 8.305117 4.363563 15 6 0 -1.300543 7.076322 3.444781 16 6 0 -1.461621 7.858343 5.796294 17 6 0 -2.194849 7.254261 8.033332 18 6 0 -0.875562 7.013302 7.768699 19 6 0 2.937369 4.703002 11.324602 20 6 0 0.107870 6.426486 8.697197 21 6 0 -0.142403 6.376777 10.074657 22 6 0 0.779881 5.809659 10.939789 23 6 0 1.975707 5.289856 10.430399 24 6 0 2.242087 5.342148 9.058068 25 6 0 1.310298 5.908342 8.200770 26 6 0 0.057525 9.665802 2.741239 27 6 0 1.171726 9.358326 1.961512 28 6 0 1.260261 9.850198 0.668260 29 6 0 0.278750 10.647977 0.102635 30 6 0 -0.837670 10.960980 0.871639 31 6 0 -0.925920 10.468057 2.162616 32 1 0 4.074887 11.795135 5.907747 33 1 0 0.791971 12.527170 3.452292 34 1 0 0.984169 7.984363 5.301527 35 1 0 -2.195672 8.924079 4.116268 36 1 0 -2.751503 7.048857 8.935533 37 1 0 -1.056099 6.799197 10.478819 38 1 0 0.585230 5.774248 12.005613 39 1 0 3.171160 4.938479 8.671765 40 1 0 1.505881 5.946629 7.135444 41 1 0 1.964083 8.743461 2.368306 42 1 0 0.391086 11.011749 -0.911545 43 1 0 -1.638646 11.581012 0.486655 44 1 0 -0.933312 11.037687 4.900442 45 1 0 -0.173315 10.049979 6.169142 46 1 0 -0.411221 6.478188 3.653657 47 1 0 -2.187157 6.460175 3.608847 48 1 0 -1.280117 7.382863 2.396570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823507 0.000000 3 F 8.713360 5.416095 0.000000 4 O 4.663105 4.225958 4.799024 0.000000 5 N 5.454104 3.844729 5.507751 2.824900 0.000000 6 N 5.981040 5.147126 6.087362 3.062426 1.348047 7 N 7.640972 5.267178 5.406648 4.432498 2.188793 8 N 2.555657 5.212981 7.462984 2.804198 4.379153 9 N 9.344341 12.640128 13.291526 9.064862 10.174440 10 C 7.254973 5.796697 5.984996 4.013137 2.081592 11 C 6.586404 3.962736 5.069323 3.758250 1.345587 12 C 4.073119 2.989373 5.801238 2.416401 1.449184 13 C 4.022436 2.863790 4.882560 1.404818 2.478910 14 C 2.842121 2.977945 5.883183 2.440107 3.839812 15 C 3.722879 3.832672 5.626646 2.925475 5.026485 16 C 1.734703 4.171894 7.186176 2.959713 4.269369 17 C 1.717227 6.248887 9.559033 5.019419 5.935925 18 C 2.539747 6.279883 8.836569 4.123385 5.350296 19 C 8.189420 11.526205 12.386641 8.035525 9.179125 20 C 3.984813 7.573577 9.562203 4.807001 6.061866 21 C 4.697305 8.642208 10.906874 6.124616 7.050939 22 C 6.072239 9.874929 11.722784 7.013710 7.961579 23 C 6.755950 10.156433 11.327522 6.815045 8.004473 24 C 6.293454 9.271923 10.041365 5.664020 7.149856 25 C 4.977460 7.949803 9.085669 4.526369 6.126448 26 C 5.239636 2.369810 3.620101 2.354711 2.964306 27 C 6.417348 3.621561 2.346225 2.649068 3.586787 28 C 7.575192 4.072907 1.343195 4.034812 4.585767 29 C 7.799619 3.615564 2.348955 4.945387 5.057143 30 C 6.865679 2.344451 3.607177 4.793870 4.634337 31 C 5.545943 1.353885 4.062410 3.678136 3.623689 32 H 8.058165 6.870821 6.612359 4.736121 3.122827 33 H 6.738278 3.345223 4.866276 4.243787 2.134601 34 H 4.174956 4.769773 5.748638 0.974051 3.193807 35 H 2.832925 2.247926 6.200977 3.357906 4.124850 36 H 2.453405 7.151732 10.636826 6.083254 6.861640 37 H 4.418428 8.631743 11.410564 6.619090 7.296366 38 H 6.772165 10.728961 12.764221 8.034058 8.809897 39 H 7.120610 9.731450 9.907488 5.854047 7.480833 40 H 4.917788 7.347666 8.089190 3.677723 5.628580 41 H 6.583548 4.512016 2.586519 2.261297 3.714076 42 H 8.832101 4.506323 2.587885 5.988186 6.019446 43 H 7.287405 2.556273 4.508229 5.759966 5.365113 44 H 4.097847 2.295510 6.132929 3.359039 2.079503 45 H 3.530044 3.835351 6.740261 2.708675 2.046900 46 H 4.207509 4.673688 5.548236 2.578858 5.132330 47 H 3.481079 4.402416 6.595634 3.916702 5.940372 48 H 4.618609 3.531001 4.882541 3.303005 5.218968 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470695 6.433667 0.000000 9 N 9.213591 11.324263 7.629219 0.000000 10 C 1.319479 1.359539 5.757510 10.016215 0.000000 11 C 2.201929 1.320056 5.656249 11.365708 2.088284 12 C 2.433889 3.602149 3.346993 10.005376 3.473434 13 C 3.282261 4.361562 2.971120 10.019754 4.255465 14 C 4.613235 5.856037 2.478041 10.050360 5.709913 15 C 5.706739 6.850636 3.165552 10.352504 6.719640 16 C 4.741007 6.423309 1.301393 8.886039 6.000169 17 C 6.087786 8.068875 2.308038 7.753328 7.405063 18 C 5.291386 7.393428 1.381205 6.860457 6.598322 19 C 8.286350 10.449381 6.488661 1.157800 9.171165 20 C 5.678540 7.904949 2.466499 5.386240 6.910513 21 C 6.593775 8.840122 3.731543 4.830831 7.790141 22 C 7.315481 9.569798 4.876907 3.508052 8.409557 23 C 7.228511 9.448550 5.082839 2.596128 8.229002 24 C 6.402906 8.578031 4.250879 3.509153 7.398216 25 C 5.572196 7.763751 2.869475 4.832729 6.694430 26 C 3.974797 4.258986 4.436160 11.377572 4.571697 27 C 4.318632 4.307261 5.220208 11.593868 4.644887 28 C 5.384474 4.840116 6.568734 12.923455 5.462040 29 C 6.077305 5.305182 7.225926 13.985093 6.143842 30 C 5.838439 5.262107 6.684973 13.814210 6.087958 31 C 4.854501 4.757404 5.348725 12.572529 5.350184 32 H 2.099379 2.151779 6.388366 9.748118 1.080648 33 H 3.230187 2.150226 6.131347 12.296018 3.149486 34 H 3.196831 4.953846 1.989096 8.185380 4.315628 35 H 5.108312 6.105184 3.321276 10.944459 6.143882 36 H 6.963866 8.968259 3.350659 7.705475 8.270249 37 H 6.962632 9.159898 4.068342 5.637024 8.184450 38 H 8.148812 10.386758 5.836383 3.486447 9.215141 39 H 6.656546 8.724279 4.893687 3.488567 7.530094 40 H 5.151347 7.234430 2.520580 5.648859 6.243790 41 H 4.115242 4.381573 4.989539 10.819216 4.448706 42 H 7.014208 6.012416 8.301158 14.995915 6.952500 43 H 6.635122 5.943201 7.431670 14.705196 6.862555 44 H 3.262832 3.973286 4.035722 10.906550 4.128597 45 H 2.517044 4.195414 2.730785 9.136778 3.752603 46 H 5.578984 6.864226 2.969673 9.615386 6.578045 47 H 6.621078 7.852118 3.465571 10.532039 7.696640 48 H 6.030027 6.830244 4.170473 11.310919 6.892779 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337451 1.550169 0.000000 14 C 4.755684 2.547985 1.560059 0.000000 15 C 5.826000 3.914211 2.550751 1.534577 0.000000 16 C 5.433959 2.956611 2.519085 1.506594 2.483368 17 C 7.215282 4.762300 4.811551 3.914158 4.678274 18 C 6.676620 4.354646 4.269938 3.670101 4.345210 19 C 10.405472 8.932855 8.939947 8.923901 9.256572 20 C 7.401350 5.332687 5.288849 4.937122 5.476659 21 C 8.389584 6.364588 6.525113 6.143606 6.766529 22 C 9.275344 7.444711 7.595366 7.343217 7.880847 23 C 9.276376 7.635779 7.630915 7.538008 7.919858 24 C 8.393885 6.804093 6.610708 6.600953 6.860509 25 C 7.410536 5.606961 5.353556 5.237969 5.549784 26 C 3.204847 2.506216 1.524008 2.531158 3.007445 27 C 3.585785 3.567372 2.536667 3.624137 3.676921 28 C 4.216071 4.697443 3.806866 4.769540 4.686275 29 C 4.522020 5.053059 4.347782 5.121564 5.140119 30 C 4.220711 4.367318 3.843091 4.414619 4.682507 31 C 3.565560 3.090521 2.553927 3.112108 3.645292 32 H 3.131690 4.459109 5.181260 6.615911 7.564962 33 H 1.081526 2.858230 3.533797 4.812073 5.838699 34 H 4.330548 2.639188 1.931183 2.516929 3.080902 35 H 4.882063 2.764151 2.165461 1.093078 2.160175 36 H 8.138581 5.719226 5.869589 4.950119 5.679296 37 H 8.625038 6.510583 6.806982 6.303873 7.043739 38 H 10.114028 8.304086 8.555263 8.274767 8.862245 39 H 8.648610 7.269356 6.960585 7.081614 7.203324 40 H 6.857417 5.126951 4.641901 4.613480 4.772129 41 H 3.893025 3.818179 2.738816 3.875533 3.820463 42 H 5.345610 6.097972 5.430693 6.173527 6.109564 43 H 4.877142 5.043946 4.688094 5.085035 5.399727 44 H 2.739812 1.091309 2.188556 2.812829 4.236298 45 H 3.312783 1.091497 2.178736 2.764241 4.187532 46 H 5.995616 4.196729 2.768768 2.164384 1.091919 47 H 6.786051 4.711300 3.502285 2.170086 1.092080 48 H 5.787713 4.240021 2.811284 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737537 6.609164 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715906 3.024818 2.502026 3.721409 1.400894 22 C 5.973021 4.402657 3.774264 2.455102 2.421011 23 C 6.315638 5.195995 4.264347 1.438329 2.790114 24 C 5.539663 4.938893 3.764966 2.455422 2.420930 25 C 4.155423 3.758402 2.487088 3.722705 1.400266 26 C 3.861097 6.236583 5.760361 10.324583 6.780055 27 C 4.887741 7.254510 6.588926 10.604574 7.422730 28 C 6.137822 8.539377 7.938888 11.952570 8.804183 29 C 6.574853 8.973960 8.562233 12.974726 9.576883 30 C 5.853878 8.177502 7.947013 12.754514 9.093681 31 C 4.505685 6.812046 6.585289 11.493600 7.752662 32 H 6.794385 8.027904 7.129938 8.996366 7.234684 33 H 5.689548 7.596748 7.198247 11.304582 8.074364 34 H 2.498512 4.254640 3.238595 7.131602 3.837376 35 H 2.120639 4.258131 4.328280 9.804370 5.703436 36 H 3.489110 1.079825 2.209507 6.601057 2.936011 37 H 4.817913 2.735735 2.724553 4.588809 2.160536 38 H 6.862120 5.069349 4.649797 2.672808 3.405717 39 H 6.185192 5.879158 4.636419 2.673509 3.405666 40 H 3.775452 4.026351 2.685158 4.598349 2.150295 41 H 4.926457 7.183798 6.342025 9.873593 6.990620 42 H 7.640130 10.040747 9.640467 14.000254 10.650482 43 H 6.487054 8.716792 8.629857 13.627473 9.850505 44 H 3.345129 5.071566 4.942257 9.817343 6.063215 45 H 2.569439 3.921460 3.503305 8.052657 4.427170 46 H 2.756639 4.792199 4.175587 8.556152 5.070446 47 H 2.695588 4.495186 4.396657 9.427687 5.582077 48 H 3.437607 5.711948 5.400000 10.231256 6.522198 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428475 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039694 9.088887 9.052708 7.960442 6.744956 27 C 8.742980 9.662093 9.429787 8.224139 7.130914 28 C 10.124842 11.048124 10.798516 9.574726 8.501731 29 C 10.856415 11.878736 11.758054 10.592747 9.439704 30 C 10.305040 11.424545 11.465018 10.395855 9.157460 31 C 8.941637 10.082123 10.177890 9.157428 7.889929 32 H 8.031643 8.485543 8.196316 7.411122 6.896031 33 H 9.086039 10.059210 10.122940 9.227789 8.162449 34 H 5.161034 6.046576 5.877827 4.761855 3.580759 35 H 6.797578 8.069323 8.395012 7.546213 6.170061 36 H 2.925183 4.245389 5.260725 5.278619 4.282391 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332247 9.136732 8.770683 7.509936 6.517897 42 H 11.935837 12.948630 12.801983 11.617390 10.484464 43 H 11.011476 12.183013 12.309356 11.289493 10.019133 44 H 7.008717 8.169518 8.490016 7.733575 6.498932 45 H 5.361569 6.453525 6.740578 6.028577 4.845800 46 H 6.427425 7.413055 7.282431 6.126850 4.895364 47 H 6.781937 7.935313 8.076674 7.110710 5.798488 48 H 7.826853 8.927774 8.917594 7.806792 6.524814 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540761 5.471668 6.257565 7.030359 7.084589 33 H 3.038492 3.522529 3.890541 3.874915 3.430517 34 H 3.200153 3.616442 5.002472 5.883955 5.639437 35 H 2.741853 4.021308 4.968897 5.020343 4.064573 36 H 7.287545 8.328406 9.606746 10.007806 9.164815 37 H 8.326328 9.168253 10.531914 11.147203 10.472156 38 H 10.062371 10.680523 12.066674 12.865771 12.364959 39 H 8.198381 8.280113 9.582933 10.695531 10.638759 40 H 5.936246 6.206521 7.557953 8.548036 8.358899 41 H 2.150525 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166664 1.083613 44 H 2.743353 3.986069 4.912561 4.963862 4.030668 45 H 3.457079 4.471204 5.688124 6.112648 5.416163 46 H 3.348599 3.696522 4.803842 5.520232 5.293100 47 H 4.008414 4.732345 5.658975 5.992655 5.437892 48 H 2.668312 3.178563 3.940599 4.284061 3.914600 31 32 33 34 35 31 C 0.000000 32 H 6.387113 0.000000 33 H 2.975628 4.164453 0.000000 34 H 4.435080 4.943887 4.908533 0.000000 35 H 2.795156 7.125466 4.727487 3.521263 0.000000 36 H 7.803595 8.848403 8.522560 5.294942 5.201030 37 H 9.090474 8.495947 9.251871 5.689611 6.804102 38 H 11.009088 9.252716 10.899724 7.070257 8.938491 39 H 9.472662 7.447835 9.512710 5.041711 8.089527 40 H 7.147446 6.504772 7.574879 2.790662 5.628688 41 H 3.371744 5.127948 4.106741 3.184376 4.515701 42 H 3.388299 7.790175 4.636840 6.936791 6.027320 43 H 2.134360 7.878994 3.949445 6.557289 4.532512 44 H 2.796467 5.164343 2.700425 3.627725 2.583761 45 H 4.097982 4.600121 3.801252 2.521764 3.093844 46 H 4.290358 7.312730 6.170770 2.632708 3.062786 47 H 4.443582 8.541658 6.760779 3.904564 2.515625 48 H 3.114259 7.776411 5.645528 3.731965 2.484139 36 37 38 39 40 36 H 0.000000 37 H 2.306178 0.000000 38 H 4.709969 2.464869 0.000000 39 H 6.292949 4.959580 4.301173 0.000000 40 H 4.751899 4.297531 4.959421 2.479880 0.000000 41 H 8.260564 8.870293 10.178171 7.461134 5.545974 42 H 11.070019 12.230304 13.939945 11.681320 9.573517 43 H 9.652068 11.092721 13.090093 11.586782 9.265027 44 H 5.958065 7.007008 8.971801 8.262560 6.071553 45 H 4.827702 5.469937 7.274728 6.601217 4.537722 46 H 5.805239 6.863072 8.440594 6.354964 4.010072 47 H 5.388749 6.970706 8.869177 7.527301 5.132167 48 H 6.710780 8.106393 9.919721 8.072605 5.681679 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957012 2.529592 0.000000 44 H 4.479965 5.961031 4.502690 0.000000 45 H 4.552122 7.167961 6.064809 1.778415 0.000000 46 H 3.525005 6.483667 6.129869 4.755637 4.375153 47 H 4.897462 6.913617 6.022617 4.918736 4.847408 48 H 3.518076 5.187037 4.626097 4.443803 4.750875 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361364 0.0722606 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9204465727 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000042 0.000017 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2201. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1278 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2201. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 3217 2670. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 A.U. after 4 cycles NFock= 4 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 0.000000143 -0.000003212 -0.000001467 2 9 -0.000001129 -0.000001413 -0.000000353 3 9 0.000001250 0.000003479 0.000001172 4 8 0.000000411 0.000001204 0.000000032 5 7 -0.000002202 0.000000611 0.000001278 6 7 -0.000002498 0.000001510 0.000001273 7 7 -0.000003301 0.000002556 0.000002199 8 7 0.000000494 -0.000000839 -0.000000609 9 7 0.000001127 0.000001226 0.000000186 10 6 -0.000003085 0.000002638 0.000001994 11 6 -0.000002600 0.000001421 0.000001536 12 6 -0.000001540 -0.000000083 0.000000521 13 6 0.000000085 -0.000000238 -0.000000031 14 6 0.000000739 -0.000001151 -0.000000698 15 6 0.000002056 -0.000000949 -0.000001133 16 6 0.000000439 -0.000002052 -0.000001069 17 6 0.000000027 -0.000003294 -0.000001435 18 6 0.000000426 -0.000001695 -0.000000882 19 6 0.000001229 0.000000695 -0.000000089 20 6 0.000000613 -0.000001104 -0.000000649 21 6 0.000000113 -0.000001793 -0.000000739 22 6 0.000000174 -0.000001133 -0.000000668 23 6 0.000000887 0.000000060 -0.000000163 24 6 0.000001417 0.000000729 -0.000000108 25 6 0.000001289 0.000000097 -0.000000378 26 6 0.000000228 0.000000530 0.000000151 27 6 0.000000582 0.000001785 0.000000639 28 6 0.000000898 0.000002149 0.000000735 29 6 0.000000331 0.000001477 0.000000543 30 6 -0.000000384 0.000000276 0.000000225 31 6 -0.000000318 -0.000000224 0.000000054 32 1 -0.000003217 0.000003310 0.000002467 33 1 -0.000002884 0.000000971 0.000001295 34 1 0.000000556 0.000000587 0.000000184 35 1 0.000000233 -0.000001907 -0.000000909 36 1 -0.000000088 -0.000003855 -0.000001686 37 1 -0.000000510 -0.000002721 -0.000001076 38 1 -0.000000177 -0.000001666 -0.000000691 39 1 0.000001976 0.000001686 0.000000141 40 1 0.000001685 0.000000597 -0.000000265 41 1 0.000001034 0.000002408 0.000000746 42 1 0.000000356 0.000001884 0.000000715 43 1 -0.000000784 -0.000000361 0.000000047 44 1 -0.000002080 -0.000001037 0.000000251 45 1 -0.000001644 -0.000000581 0.000000242 46 1 0.000002653 -0.000000147 -0.000000879 47 1 0.000002681 -0.000001806 -0.000001654 48 1 0.000002310 -0.000000625 -0.000000997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003855 RMS 0.000001447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000265 RMS 0.000000063 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= 2.82D-11 DEPred=-3.38D-11 R=-8.35D-01 Trust test=-8.35D-01 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04585 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-4.64794157D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21330459D-03 Quartic linear search produced a step of -0.78530. Iteration 1 RMS(Cart)= 0.00002787 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 0.00000 0.00000 3.27812 R2 3.24509 0.00000 0.00000 0.00000 0.00000 3.24509 R3 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R4 2.53827 -0.00000 -0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 -0.00000 -0.00000 0.00000 -0.00000 2.65472 R6 1.84069 0.00000 0.00000 -0.00000 0.00000 1.84069 R7 2.54744 -0.00000 -0.00000 0.00000 -0.00000 2.54744 R8 2.54279 0.00000 0.00000 -0.00000 0.00000 2.54279 R9 2.73856 -0.00000 -0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 0.00000 0.00000 -0.00000 0.00000 2.49345 R11 2.56916 -0.00000 -0.00000 0.00000 -0.00000 2.56916 R12 2.49454 -0.00000 -0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 -0.00000 -0.00000 0.00000 -0.00000 2.45928 R14 2.61010 0.00000 0.00000 -0.00000 0.00000 2.61010 R15 2.18792 -0.00000 -0.00000 0.00000 -0.00000 2.18792 R16 2.04213 -0.00000 -0.00000 0.00000 -0.00000 2.04213 R17 2.04379 0.00000 0.00000 -0.00000 0.00000 2.04379 R18 2.92940 0.00000 0.00000 -0.00000 0.00000 2.92940 R19 2.06227 -0.00000 -0.00000 0.00000 -0.00000 2.06227 R20 2.06263 -0.00000 -0.00000 0.00000 -0.00000 2.06263 R21 2.94809 0.00000 -0.00000 -0.00000 -0.00000 2.94808 R22 2.87996 0.00000 0.00000 0.00000 0.00000 2.87996 R23 2.89993 0.00000 0.00000 -0.00000 0.00000 2.89993 R24 2.84705 0.00000 0.00000 0.00000 0.00000 2.84705 R25 2.06562 -0.00000 0.00000 0.00000 0.00000 2.06562 R26 2.06343 0.00000 0.00000 0.00000 0.00000 2.06343 R27 2.06373 -0.00000 0.00000 -0.00000 0.00000 2.06373 R28 2.06416 -0.00000 -0.00000 0.00000 -0.00000 2.06416 R29 2.58320 -0.00000 -0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 0.00000 0.00000 -0.00000 0.00000 2.04057 R31 2.78605 0.00000 0.00000 -0.00000 -0.00000 2.78605 R32 2.71805 0.00000 0.00000 -0.00000 -0.00000 2.71805 R33 2.64731 0.00000 0.00000 -0.00000 0.00000 2.64731 R34 2.64612 0.00000 0.00000 -0.00000 -0.00000 2.64612 R35 2.61895 -0.00000 -0.00000 0.00000 -0.00000 2.61895 R36 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R37 2.64540 -0.00000 0.00000 -0.00000 -0.00000 2.64540 R38 2.04852 -0.00000 -0.00000 0.00000 0.00000 2.04852 R39 2.64358 0.00000 0.00000 -0.00000 -0.00000 2.64358 R40 2.62105 0.00000 0.00000 -0.00000 -0.00000 2.62105 R41 2.04872 0.00000 0.00000 -0.00000 0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63477 -0.00000 -0.00000 0.00000 -0.00000 2.63477 R44 2.63587 0.00000 -0.00000 0.00000 0.00000 2.63587 R45 2.62003 -0.00000 -0.00000 0.00000 0.00000 2.62003 R46 2.04525 -0.00000 -0.00000 0.00000 -0.00000 2.04525 R47 2.61831 -0.00000 0.00000 -0.00000 -0.00000 2.61831 R48 2.62919 0.00000 0.00000 -0.00000 0.00000 2.62919 R49 2.04712 0.00000 0.00000 -0.00000 0.00000 2.04712 R50 2.61669 0.00000 0.00000 -0.00000 -0.00000 2.61669 R51 2.04773 0.00000 0.00000 -0.00000 0.00000 2.04773 A1 1.56220 0.00000 0.00000 -0.00000 0.00000 1.56220 A2 1.87019 0.00000 -0.00000 -0.00000 -0.00000 1.87019 A3 1.91396 0.00000 -0.00000 0.00000 0.00000 1.91396 A4 2.11010 0.00000 0.00000 -0.00000 0.00000 2.11010 A5 2.25696 -0.00000 -0.00000 -0.00000 -0.00000 2.25695 A6 1.79034 -0.00000 0.00000 -0.00000 -0.00000 1.79034 A7 1.78701 -0.00000 -0.00000 0.00000 -0.00000 1.78701 A8 1.95473 0.00000 0.00000 -0.00000 0.00000 1.95474 A9 2.00678 0.00000 0.00000 -0.00000 0.00000 2.00678 A10 2.12408 -0.00000 -0.00000 -0.00000 -0.00000 2.12408 A11 2.15231 -0.00000 -0.00000 0.00000 0.00000 2.15231 A12 1.92665 0.00000 0.00000 -0.00000 0.00000 1.92665 A13 2.14307 -0.00000 -0.00000 0.00000 -0.00000 2.14307 A14 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94488 -0.00000 0.00000 0.00000 0.00000 1.94488 A16 1.90357 0.00000 -0.00000 -0.00000 -0.00000 1.90357 A17 1.85871 -0.00000 0.00000 0.00000 0.00000 1.85871 A18 1.93203 0.00000 -0.00000 -0.00000 -0.00000 1.93203 A19 1.91832 0.00000 -0.00000 0.00000 0.00000 1.91832 A20 1.90455 -0.00000 0.00000 0.00000 0.00000 1.90455 A21 1.91323 0.00000 0.00000 0.00000 0.00000 1.91323 A22 1.93146 0.00000 0.00000 0.00000 0.00000 1.93146 A23 1.86668 -0.00000 -0.00000 -0.00000 -0.00000 1.86668 A24 1.92012 -0.00000 -0.00000 -0.00000 -0.00000 1.92012 A25 1.90626 0.00000 0.00000 -0.00000 -0.00000 1.90626 A26 1.92525 0.00000 0.00000 -0.00000 -0.00000 1.92525 A27 1.93770 -0.00000 0.00000 0.00000 0.00000 1.93770 A28 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A29 1.88702 -0.00000 -0.00000 -0.00000 -0.00000 1.88702 A30 1.91087 -0.00000 -0.00000 -0.00000 -0.00000 1.91087 A31 1.91011 0.00000 -0.00000 0.00000 -0.00000 1.91011 A32 1.88964 -0.00000 -0.00000 0.00000 -0.00000 1.88964 A33 1.91705 -0.00000 -0.00000 -0.00000 -0.00000 1.91705 A34 1.92474 0.00000 0.00000 -0.00000 0.00000 1.92474 A35 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A36 1.90015 0.00000 -0.00000 0.00000 0.00000 1.90015 A37 1.89871 0.00000 0.00000 -0.00000 -0.00000 1.89871 A38 1.89408 -0.00000 -0.00000 0.00000 -0.00000 1.89408 A39 1.98777 -0.00000 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2.09026 A58 2.09188 0.00000 0.00000 -0.00000 0.00000 2.09188 A59 2.10104 -0.00000 -0.00000 0.00000 -0.00000 2.10104 A60 2.08711 0.00000 0.00000 -0.00000 0.00000 2.08711 A61 2.09303 -0.00000 -0.00000 -0.00000 -0.00000 2.09303 A62 2.10304 -0.00000 -0.00000 0.00000 0.00000 2.10304 A63 2.10460 -0.00000 -0.00000 -0.00000 -0.00000 2.10460 A64 2.08331 0.00000 0.00000 -0.00000 0.00000 2.08331 A65 2.09525 0.00000 -0.00000 0.00000 -0.00000 2.09525 A66 2.10619 -0.00000 -0.00000 -0.00000 -0.00000 2.10619 A67 2.12969 0.00000 0.00000 -0.00000 0.00000 2.12969 A68 2.04686 -0.00000 -0.00000 0.00000 -0.00000 2.04686 A69 2.08798 0.00000 0.00000 -0.00000 0.00000 2.08798 A70 2.09456 -0.00000 -0.00000 -0.00000 -0.00000 2.09456 A71 2.10063 -0.00000 -0.00000 0.00000 0.00000 2.10063 A72 2.06855 0.00000 0.00000 -0.00000 0.00000 2.06855 A73 2.07361 -0.00000 -0.00000 0.00000 0.00000 2.07361 A74 2.14102 -0.00000 -0.00000 -0.00000 -0.00000 2.14102 A75 2.06273 -0.00000 -0.00000 0.00000 0.00000 2.06273 A76 2.09680 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0.01247 0.00000 0.00000 -0.00000 0.00000 0.01247 D29 3.14082 -0.00000 0.00000 -0.00000 -0.00000 3.14082 D30 0.94175 -0.00000 0.00001 0.00000 0.00002 0.94177 D31 3.06948 0.00000 0.00001 0.00000 0.00002 3.06950 D32 -1.09818 0.00000 0.00001 0.00000 0.00002 -1.09816 D33 3.06346 -0.00000 0.00001 0.00000 0.00001 3.06348 D34 -1.09200 0.00000 0.00001 0.00000 0.00002 -1.09198 D35 1.02353 0.00000 0.00001 0.00000 0.00001 1.02354 D36 -1.11454 -0.00000 0.00001 0.00000 0.00001 -1.11452 D37 1.01319 0.00000 0.00001 0.00000 0.00002 1.01320 D38 3.12872 0.00000 0.00001 0.00000 0.00001 3.12873 D39 -1.00646 0.00000 -0.00000 -0.00001 -0.00001 -1.00647 D40 1.11664 0.00000 -0.00000 -0.00001 -0.00001 1.11663 D41 -3.10192 0.00000 -0.00000 -0.00001 -0.00001 -3.10193 D42 -3.12332 0.00000 -0.00000 -0.00001 -0.00001 -3.12333 D43 -1.00021 0.00000 -0.00000 -0.00001 -0.00001 -1.00022 D44 1.06441 0.00000 -0.00000 -0.00001 -0.00001 1.06440 D45 1.05575 -0.00000 -0.00000 -0.00001 -0.00001 1.05574 D46 -3.10433 -0.00000 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0.00000 0.00000 0.00000 0.00408 D101 -3.11014 -0.00000 -0.00000 -0.00000 -0.00000 -3.11014 D102 0.02546 -0.00000 -0.00000 -0.00000 -0.00000 0.02546 D103 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D104 3.13583 0.00000 0.00000 -0.00000 -0.00000 3.13583 D105 -0.02050 -0.00000 0.00000 0.00000 0.00000 -0.02050 D106 3.10838 -0.00000 -0.00000 0.00000 0.00000 3.10838 D107 -3.13041 -0.00000 -0.00000 0.00000 0.00000 -3.13041 D108 -0.00154 -0.00000 -0.00000 0.00000 0.00000 -0.00154 D109 3.14065 -0.00000 0.00000 -0.00000 0.00000 3.14065 D110 0.00121 -0.00000 0.00000 -0.00000 0.00000 0.00121 D111 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D112 -3.13437 -0.00000 0.00000 0.00000 0.00000 -3.13437 D113 -3.14079 -0.00000 -0.00000 0.00000 0.00000 -3.14079 D114 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D115 -0.00135 -0.00000 -0.00000 0.00000 0.00000 -0.00135 D116 3.13938 0.00000 0.00000 0.00000 0.00000 3.13938 D117 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 3.14050 0.00000 0.00000 -0.00000 0.00000 3.14050 D119 -3.14066 -0.00000 -0.00000 0.00000 -0.00000 -3.14066 D120 -0.00021 0.00000 -0.00000 0.00000 0.00000 -0.00021 D121 3.13044 0.00000 0.00000 -0.00000 -0.00000 3.13044 D122 0.00140 0.00000 0.00000 -0.00000 -0.00000 0.00140 D123 -0.01003 0.00000 -0.00000 -0.00000 -0.00000 -0.01003 D124 -3.13907 -0.00000 -0.00000 -0.00000 -0.00000 -3.13907 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 0.000028 0.000004 NO Predicted change in Energy=-1.094487D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963081 7.943574 6.660915 2 9 0 -2.017612 10.800400 2.891149 3 9 0 2.343916 9.541015 -0.062680 4 8 0 1.107459 8.410647 4.434436 5 7 0 1.136172 11.165358 5.059629 6 7 0 2.178886 10.894553 5.869964 7 7 0 2.712431 12.542369 4.419267 8 7 0 -0.481844 7.355711 6.489848 9 7 0 3.710816 4.230094 12.044766 10 6 0 3.096960 11.744488 5.450708 11 6 0 1.473355 12.143685 4.199518 12 6 0 -0.086377 10.390965 5.135935 13 6 0 -0.045355 9.171860 4.179312 14 6 0 -1.329336 8.305126 4.363567 15 6 0 -1.300577 7.076340 3.444771 16 6 0 -1.461627 7.858336 5.796294 17 6 0 -2.194868 7.254198 8.033314 18 6 0 -0.875570 7.013284 7.768695 19 6 0 2.937376 4.703036 11.324616 20 6 0 0.107866 6.426483 8.697198 21 6 0 -0.142414 6.376768 10.074657 22 6 0 0.779874 5.809662 10.939793 23 6 0 1.975711 5.289878 10.430409 24 6 0 2.242098 5.342176 9.058080 25 6 0 1.310305 5.908359 8.200777 26 6 0 0.057529 9.665800 2.741244 27 6 0 1.171727 9.358318 1.961515 28 6 0 1.260264 9.850194 0.668265 29 6 0 0.278758 10.647984 0.102644 30 6 0 -0.837658 10.960993 0.871651 31 6 0 -0.925910 10.468066 2.162626 32 1 0 4.074917 11.795128 5.907694 33 1 0 0.791953 12.527180 3.452310 34 1 0 0.984167 7.984351 5.301527 35 1 0 -2.195672 8.924104 4.116286 36 1 0 -2.751527 7.048763 8.935505 37 1 0 -1.056118 6.799175 10.478814 38 1 0 0.585217 5.774246 12.005616 39 1 0 3.171179 4.938522 8.671781 40 1 0 1.505894 5.946650 7.135452 41 1 0 1.964079 8.743445 2.368305 42 1 0 0.391096 11.011758 -0.911535 43 1 0 -1.638630 11.581033 0.486671 44 1 0 -0.933294 11.037678 4.900464 45 1 0 -0.173281 10.049967 6.169150 46 1 0 -0.411255 6.478197 3.653626 47 1 0 -2.187192 6.460198 3.608846 48 1 0 -1.280166 7.382893 2.396564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823536 0.000000 3 F 8.713366 5.416095 0.000000 4 O 4.663116 4.225958 4.799022 0.000000 5 N 5.454162 3.844718 5.507738 2.824911 0.000000 6 N 5.981113 5.147116 6.087328 3.062432 1.348047 7 N 7.641029 5.267154 5.406643 4.432527 2.188793 8 N 2.555657 5.212975 7.462982 2.804192 4.379145 9 N 9.344340 12.640116 13.291522 9.064856 10.174420 10 C 7.255043 5.796680 5.984966 4.013156 2.081592 11 C 6.586453 3.962713 5.069329 3.758276 1.345588 12 C 4.073169 2.989377 5.801236 2.416403 1.449184 13 C 4.022457 2.863792 4.882559 1.404818 2.478911 14 C 2.842120 2.977941 5.883185 2.440107 3.839812 15 C 3.722848 3.832657 5.626647 2.925482 5.026487 16 C 1.734704 4.171898 7.186177 2.959714 4.269383 17 C 1.717227 6.248906 9.559038 5.019428 5.935975 18 C 2.539747 6.279886 8.836569 4.123386 5.350315 19 C 8.189419 11.526193 12.386636 8.035519 9.179107 20 C 3.984812 7.573574 9.562201 4.806998 6.061869 21 C 4.697305 8.642203 10.906874 6.124617 7.050949 22 C 6.072239 9.874921 11.722783 7.013708 7.961580 23 C 6.755949 10.156423 11.327518 6.815039 8.004459 24 C 6.293453 9.271913 10.041358 5.664009 7.149834 25 C 4.977459 7.949796 9.085663 4.526358 6.126432 26 C 5.239653 2.369810 3.620100 2.354710 2.964296 27 C 6.417359 3.621561 2.346225 2.649066 3.586777 28 C 7.575203 4.072908 1.343195 4.034810 4.585753 29 C 7.799632 3.615565 2.348954 4.945386 5.057127 30 C 6.865698 2.344451 3.607177 4.793869 4.634321 31 C 5.545965 1.353885 4.062410 3.678136 3.623676 32 H 8.058239 6.870804 6.612319 4.736139 3.122827 33 H 6.738313 3.345195 4.866306 4.243815 2.134601 34 H 4.174968 4.769774 5.748638 0.974052 3.193811 35 H 2.832930 2.247922 6.200983 3.357905 4.124839 36 H 2.453406 7.151758 10.636831 6.083265 6.861703 37 H 4.418429 8.631740 11.410566 6.619094 7.296386 38 H 6.772166 10.728954 12.764221 8.034059 8.809902 39 H 7.120609 9.731438 9.907478 5.854032 7.480801 40 H 4.917786 7.347659 8.089181 3.677706 5.628556 41 H 6.583555 4.512016 2.586519 2.261294 3.714070 42 H 8.832114 4.506323 2.587884 5.988185 6.019429 43 H 7.287425 2.556273 4.508229 5.759965 5.365097 44 H 4.097890 2.295516 6.132936 3.359040 2.079502 45 H 3.530114 3.835362 6.740254 2.708671 2.046901 46 H 4.207485 4.673670 5.548220 2.578859 5.132334 47 H 3.481024 4.402408 6.595640 3.916704 5.940374 48 H 4.618577 3.530977 4.882554 3.303022 5.218970 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470699 6.433671 0.000000 9 N 9.213578 11.324263 7.629220 0.000000 10 C 1.319479 1.359539 5.757518 10.016214 0.000000 11 C 2.201929 1.320056 5.656245 11.365697 2.088283 12 C 2.433889 3.602149 3.346975 10.005346 3.473434 13 C 3.282259 4.361570 2.971111 10.019743 4.255468 14 C 4.613240 5.856040 2.478044 10.050365 5.709920 15 C 5.706748 6.850645 3.165575 10.352540 6.719652 16 C 4.741032 6.423327 1.301393 8.886040 6.000194 17 C 6.087856 8.068932 2.308038 7.753326 7.405133 18 C 5.291421 7.393457 1.381205 6.860457 6.598360 19 C 8.286340 10.449382 6.488662 1.157800 9.171168 20 C 5.678559 7.904967 2.466499 5.386240 6.910539 21 C 6.593805 8.840147 3.731541 4.830830 7.790177 22 C 7.315499 9.569816 4.876906 3.508051 8.409584 23 C 7.228508 9.448556 5.082840 2.596128 8.229011 24 C 6.402888 8.578028 4.250882 3.509153 7.398210 25 C 5.572187 7.763754 2.869478 4.832730 6.694432 26 C 3.974780 4.258981 4.436154 11.377563 4.571683 27 C 4.318607 4.307261 5.220205 11.593861 4.644868 28 C 5.384443 4.840105 6.568731 12.923449 5.462012 29 C 6.077274 5.305157 7.225922 13.985085 6.143808 30 C 5.838414 5.262078 6.684968 13.814200 6.087926 31 C 4.854483 4.757383 5.348719 12.572518 5.350161 32 H 2.099379 2.151779 6.388380 9.748126 1.080648 33 H 3.230186 2.150226 6.131337 12.296004 3.149486 34 H 3.196835 4.953868 1.989091 8.185373 4.315644 35 H 5.108308 6.105171 3.321273 10.944456 6.143875 36 H 6.963951 8.968330 3.350659 7.705471 8.270335 37 H 6.962677 9.159931 4.068338 5.637024 8.184499 38 H 8.148838 10.386781 5.836381 3.486446 9.215175 39 H 6.656511 8.724266 4.893691 3.488568 7.530073 40 H 5.151323 7.234425 2.520587 5.648859 6.243779 41 H 4.115218 4.381586 4.989535 10.819211 4.448695 42 H 7.014175 6.012389 8.301155 14.995908 6.952462 43 H 6.635098 5.943165 7.431665 14.705185 6.862521 44 H 3.262834 3.973280 4.035695 10.906513 4.128595 45 H 2.517048 4.195413 2.730764 9.136739 3.752604 46 H 5.578995 6.864241 2.969709 9.615440 6.578062 47 H 6.621087 7.852126 3.465592 10.532075 7.696651 48 H 6.030034 6.830253 4.170496 11.310962 6.892789 11 12 13 14 15 11 C 0.000000 12 C 2.526196 0.000000 13 C 3.337459 1.550170 0.000000 14 C 4.755683 2.547984 1.560059 0.000000 15 C 5.826004 3.914212 2.550752 1.534577 0.000000 16 C 5.433970 2.956619 2.519088 1.506595 2.483367 17 C 7.215326 4.762336 4.811566 3.914158 4.678260 18 C 6.676637 4.354650 4.269939 3.670103 4.345219 19 C 10.405462 8.932826 8.939936 8.923905 9.256607 20 C 7.401356 5.332676 5.288844 4.937125 5.476679 21 C 8.389594 6.364581 6.525110 6.143606 6.766545 22 C 9.275347 7.444696 7.595360 7.343218 7.880870 23 C 9.276370 7.635755 7.630905 7.538012 7.919889 24 C 8.393873 6.804063 6.610696 6.600958 6.860547 25 C 7.410530 5.606936 5.353545 5.237974 5.549818 26 C 3.204846 2.506216 1.524008 2.531158 3.007441 27 C 3.585792 3.567370 2.536667 3.624139 3.676922 28 C 4.216072 4.697441 3.806866 4.769541 4.686273 29 C 4.522009 5.053059 4.347782 5.121564 5.140112 30 C 4.220692 4.367319 3.843092 4.414618 4.682495 31 C 3.565544 3.090522 2.553928 3.112106 3.645281 32 H 3.131690 4.459109 5.181263 6.615919 7.564977 33 H 1.081526 2.858229 3.533807 4.812068 5.838698 34 H 4.330564 2.639181 1.931182 2.516935 3.080922 35 H 4.882047 2.764144 2.165460 1.093078 2.160176 36 H 8.138637 5.719271 5.869606 4.950120 5.679276 37 H 8.625055 6.510584 6.806982 6.303870 7.043745 38 H 10.114035 8.304074 8.555258 8.274767 8.862264 39 H 8.648590 7.269320 6.960570 7.081621 7.203368 40 H 6.857405 5.126922 4.641888 4.613489 4.772170 41 H 3.893042 3.818175 2.738815 3.875535 3.820470 42 H 5.345597 6.097971 5.430693 6.173528 6.109555 43 H 4.877116 5.043948 4.688095 5.085033 5.399712 44 H 2.739806 1.091309 2.188555 2.812819 4.236288 45 H 3.312781 1.091497 2.178737 2.764247 4.187540 46 H 5.995623 4.196729 2.768763 2.164384 1.091919 47 H 6.786053 4.711300 3.502286 2.170087 1.092080 48 H 5.787717 4.240022 2.811290 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430408 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737538 6.609162 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715904 3.024819 2.502025 3.721409 1.400894 22 C 5.973020 4.402658 3.774263 2.455102 2.421011 23 C 6.315639 5.195993 4.264347 1.438329 2.790114 24 C 5.539664 4.938890 3.764966 2.455422 2.420930 25 C 4.155425 3.758399 2.487088 3.722705 1.400266 26 C 3.861100 6.236595 5.760363 10.324574 6.780051 27 C 4.887743 7.254517 6.588927 10.604567 7.422728 28 C 6.137823 8.539384 7.938889 11.952564 8.804180 29 C 6.574856 8.973969 8.562234 12.974718 9.576880 30 C 5.853881 8.177515 7.947015 12.754504 9.093678 31 C 4.505688 6.812061 6.585291 11.493590 7.752659 32 H 6.794414 8.027983 7.129985 8.996378 7.234720 33 H 5.689551 7.596778 7.198254 11.304569 8.074362 34 H 2.498516 4.254650 3.238597 7.131595 3.837373 35 H 2.120639 4.258132 4.328278 9.804367 5.703433 36 H 3.489111 1.079825 2.209506 6.601054 2.936010 37 H 4.817910 2.735739 2.724552 4.588809 2.160536 38 H 6.862119 5.069351 4.649797 2.672808 3.405717 39 H 6.185195 5.879155 4.636419 2.673509 3.405666 40 H 3.775456 4.026348 2.685159 4.598349 2.150295 41 H 4.926458 7.183802 6.342025 9.873587 6.990617 42 H 7.640132 10.040756 9.640468 14.000247 10.650479 43 H 6.487057 8.716807 8.629859 13.627463 9.850502 44 H 3.345126 5.071591 4.942250 9.817307 6.063194 45 H 2.569456 3.921510 3.503312 8.052620 4.427155 46 H 2.756645 4.792193 4.175608 8.556203 5.070482 47 H 2.695582 4.495154 4.396658 9.427721 5.582092 48 H 3.437607 5.711934 5.400010 10.231295 6.522219 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428475 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039692 9.088883 9.052700 7.960432 6.744947 27 C 8.742979 9.662091 9.429781 8.224131 7.130906 28 C 10.124841 11.048121 10.798510 9.574718 8.501725 29 C 10.856413 11.878732 11.758047 10.592739 9.439698 30 C 10.305037 11.424539 11.465009 10.395845 9.157453 31 C 8.941634 10.082117 10.177882 9.157418 7.889921 32 H 8.031692 8.485584 8.196334 7.411122 6.896039 33 H 9.086038 10.059205 10.122929 9.227776 8.162440 34 H 5.161034 6.046573 5.877820 4.761844 3.580748 35 H 6.797571 8.069316 8.395009 7.546213 6.170061 36 H 2.925187 4.245390 5.260722 5.278613 4.282386 37 H 1.084724 2.136002 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332246 9.136730 8.770678 7.509927 6.517888 42 H 11.935835 12.948626 12.801977 11.617382 10.484458 43 H 11.011472 12.183007 12.309347 11.289483 10.019126 44 H 7.008698 8.169492 8.489983 7.733539 6.498902 45 H 5.361560 6.453505 6.740545 6.028537 4.845767 46 H 6.427457 7.413094 7.282479 6.126904 4.895413 47 H 6.781946 7.935330 8.076703 7.110747 5.798521 48 H 7.826869 8.927799 8.917630 7.806834 6.524851 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540745 5.471644 6.257529 7.030318 7.084554 33 H 3.038501 3.522554 3.890563 3.874921 3.430506 34 H 3.200153 3.616442 5.002472 5.883955 5.639437 35 H 2.741854 4.021312 4.968902 5.020347 4.064575 36 H 7.287560 8.328415 9.606755 10.007819 9.164833 37 H 8.326328 9.168254 10.531914 11.147203 10.472155 38 H 10.062367 10.680521 12.066672 12.865767 12.364954 39 H 8.198369 8.280102 9.582923 10.695521 10.638748 40 H 5.936236 6.206511 7.557943 8.548028 8.358892 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874755 3.381178 2.166664 1.083613 44 H 2.743358 3.986074 4.912569 4.963871 4.030677 45 H 3.457079 4.471199 5.688120 6.112648 5.416167 46 H 3.348583 3.696507 4.803823 5.520209 5.293076 47 H 4.008414 4.732350 5.658979 5.992655 5.437888 48 H 2.668314 3.178577 3.940606 4.284055 3.914584 31 32 33 34 35 31 C 0.000000 32 H 6.387089 0.000000 33 H 2.975616 4.164453 0.000000 34 H 4.435080 4.943905 4.908549 0.000000 35 H 2.795157 7.125462 4.727465 3.521265 0.000000 36 H 7.803614 8.848500 8.522601 5.294953 5.201033 37 H 9.090473 8.496011 9.251873 5.689613 6.804092 38 H 11.009083 9.252766 10.899720 7.070256 8.938482 39 H 9.472650 7.447816 9.512693 5.041697 8.089530 40 H 7.147438 6.504765 7.574868 2.790646 5.628693 41 H 3.371744 5.127931 4.106775 3.184375 4.515706 42 H 3.388299 7.790128 4.636845 6.936791 6.027325 43 H 2.134360 7.878956 3.949423 6.557289 4.532513 44 H 2.796475 5.164342 2.700415 3.627716 2.583743 45 H 4.097987 4.600123 3.801248 2.521751 3.093846 46 H 4.290338 7.312750 6.170772 2.632732 3.062786 47 H 4.443578 8.541673 6.760775 3.904578 2.515631 48 H 3.114244 7.776424 5.645527 3.731993 2.484136 36 37 38 39 40 36 H 0.000000 37 H 2.306190 0.000000 38 H 4.709973 2.464870 0.000000 39 H 6.292942 4.959580 4.301173 0.000000 40 H 4.751892 4.297531 4.959422 2.479880 0.000000 41 H 8.260569 8.870295 10.178171 7.461122 5.545962 42 H 11.070031 12.230304 13.939942 11.681310 9.573510 43 H 9.652088 11.092719 13.090087 11.586771 9.265020 44 H 5.958101 7.006995 8.971777 8.262520 6.071522 45 H 4.827762 5.469940 7.274712 6.601170 4.537684 46 H 5.805227 6.863095 8.440630 6.355023 4.010127 47 H 5.388708 6.970703 8.869190 7.527347 5.132209 48 H 6.710760 8.106398 9.919742 8.072656 5.681724 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479967 5.961041 4.502700 0.000000 45 H 4.552113 7.167961 6.064816 1.778415 0.000000 46 H 3.524998 6.483643 6.129844 4.755628 4.375161 47 H 4.897469 6.913617 6.022611 4.918726 4.847415 48 H 3.518100 5.187031 4.626075 4.443793 4.750883 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775862 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361357 0.0722608 0.0650451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9197451514 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000019 -0.000005 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000049 -0.000015 0.000010 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3325. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 3033 2932. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1269. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2345 1313. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000235 -0.000003281 -0.000001540 2 9 -0.000000969 -0.000001419 -0.000000371 3 9 0.000001412 0.000003428 0.000001083 4 8 0.000000613 0.000001123 0.000000273 5 7 -0.000002335 0.000000839 0.000001181 6 7 -0.000002288 0.000001662 0.000001512 7 7 -0.000003083 0.000002417 0.000002068 8 7 0.000000521 -0.000001166 -0.000000923 9 7 0.000001215 0.000001237 0.000000180 10 6 -0.000003057 0.000002599 0.000002117 11 6 -0.000002723 0.000001422 0.000001525 12 6 -0.000001667 -0.000000480 0.000000321 13 6 -0.000000199 0.000000110 -0.000000043 14 6 0.000000611 -0.000001263 -0.000000584 15 6 0.000002255 -0.000000894 -0.000001071 16 6 0.000000473 -0.000001649 -0.000001002 17 6 0.000000003 -0.000002980 -0.000001383 18 6 0.000000438 -0.000001827 -0.000000829 19 6 0.000001076 0.000000667 -0.000000069 20 6 0.000000605 -0.000001148 -0.000000657 21 6 0.000000047 -0.000001766 -0.000000755 22 6 0.000000287 -0.000001185 -0.000000592 23 6 0.000000873 0.000000121 -0.000000248 24 6 0.000001472 0.000000684 -0.000000073 25 6 0.000001349 0.000000084 -0.000000368 26 6 0.000000023 0.000000512 0.000000155 27 6 0.000000668 0.000001794 0.000000603 28 6 0.000000721 0.000002223 0.000000855 29 6 0.000000281 0.000001497 0.000000549 30 6 -0.000000367 0.000000248 0.000000222 31 6 -0.000000442 -0.000000228 0.000000123 32 1 -0.000003214 0.000003314 0.000002468 33 1 -0.000002884 0.000001006 0.000001310 34 1 0.000000525 0.000000566 0.000000121 35 1 0.000000191 -0.000002069 -0.000000930 36 1 -0.000000086 -0.000003810 -0.000001645 37 1 -0.000000505 -0.000002712 -0.000001070 38 1 -0.000000193 -0.000001637 -0.000000698 39 1 0.000001945 0.000001687 0.000000132 40 1 0.000001671 0.000000594 -0.000000274 41 1 0.000001060 0.000002392 0.000000722 42 1 0.000000346 0.000001889 0.000000716 43 1 -0.000000758 -0.000000379 0.000000037 44 1 -0.000002044 -0.000000968 0.000000197 45 1 -0.000001699 -0.000000669 0.000000188 46 1 0.000002606 -0.000000189 -0.000000885 47 1 0.000002667 -0.000001781 -0.000001672 48 1 0.000002325 -0.000000616 -0.000000980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003810 RMS 0.000001442 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 0.000000056 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= -4.50D-11 DEPred=-1.09D-12 R= 4.11D+01 Trust test= 4.11D+01 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04585 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-7.70821591D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21330449D-03 Quartic linear search produced a step of -0.16610. Iteration 1 RMS(Cart)= 0.00000986 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27812 -0.00000 -0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 0.00000 -0.00000 0.00000 0.00000 3.24509 R3 2.55847 -0.00000 -0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 0.00000 0.00000 -0.00000 0.00000 2.65472 R6 1.84069 0.00000 -0.00000 0.00000 0.00000 1.84069 R7 2.54744 0.00000 0.00000 0.00000 0.00000 2.54744 R8 2.54279 0.00000 -0.00000 0.00000 0.00000 2.54279 R9 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 -0.00000 -0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 -0.00000 0.00000 -0.00000 0.00000 2.45928 R14 2.61010 0.00000 -0.00000 0.00000 0.00000 2.61010 R15 2.18792 -0.00000 0.00000 -0.00000 -0.00000 2.18792 R16 2.04213 -0.00000 0.00000 -0.00000 -0.00000 2.04213 R17 2.04379 0.00000 -0.00000 0.00000 0.00000 2.04379 R18 2.92940 -0.00000 -0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 -0.00000 0.00000 0.00000 0.00000 2.06227 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.94808 -0.00000 0.00000 0.00000 0.00000 2.94808 R22 2.87996 0.00000 -0.00000 0.00000 0.00000 2.87996 R23 2.89993 -0.00000 -0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 -0.00000 -0.00000 -0.00000 -0.00000 2.84705 R25 2.06562 -0.00000 -0.00000 -0.00000 -0.00000 2.06562 R26 2.06343 -0.00000 -0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 -0.00000 -0.00000 -0.00000 -0.00000 2.06373 R28 2.06416 -0.00000 0.00000 -0.00000 -0.00000 2.06416 R29 2.58320 0.00000 0.00000 0.00000 0.00000 2.58320 R30 2.04057 0.00000 -0.00000 0.00000 0.00000 2.04057 R31 2.78605 0.00000 0.00000 0.00000 0.00000 2.78605 R32 2.71805 -0.00000 0.00000 -0.00000 0.00000 2.71805 R33 2.64731 0.00000 -0.00000 0.00000 0.00000 2.64731 R34 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R35 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04983 0.00000 -0.00000 0.00000 0.00000 2.04983 R37 2.64540 -0.00000 0.00000 -0.00000 -0.00000 2.64540 R38 2.04852 -0.00000 -0.00000 -0.00000 -0.00000 2.04852 R39 2.64358 -0.00000 0.00000 0.00000 0.00000 2.64358 R40 2.62105 0.00000 0.00000 -0.00000 -0.00000 2.62105 R41 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 -0.00000 0.00000 0.00000 2.04810 R43 2.63477 -0.00000 0.00000 -0.00000 -0.00000 2.63477 R44 2.63587 -0.00000 -0.00000 -0.00000 -0.00000 2.63587 R45 2.62003 -0.00000 -0.00000 -0.00000 -0.00000 2.62003 R46 2.04525 -0.00000 0.00000 -0.00000 -0.00000 2.04525 R47 2.61831 0.00000 0.00000 0.00000 0.00000 2.61831 R48 2.62919 0.00000 -0.00000 0.00000 0.00000 2.62919 R49 2.04712 0.00000 -0.00000 0.00000 0.00000 2.04712 R50 2.61669 0.00000 0.00000 0.00000 0.00000 2.61669 R51 2.04773 0.00000 -0.00000 0.00000 0.00000 2.04773 A1 1.56220 0.00000 -0.00000 0.00000 0.00000 1.56221 A2 1.87019 0.00000 0.00000 0.00000 0.00000 1.87019 A3 1.91396 -0.00000 -0.00000 -0.00000 -0.00000 1.91396 A4 2.11010 -0.00000 -0.00000 0.00000 -0.00000 2.11010 A5 2.25695 0.00000 0.00000 0.00000 0.00000 2.25696 A6 1.79034 0.00000 0.00000 0.00000 0.00000 1.79034 A7 1.78701 -0.00000 0.00000 -0.00000 -0.00000 1.78701 A8 1.95474 0.00000 -0.00000 0.00000 0.00000 1.95474 A9 2.00678 0.00000 -0.00000 0.00000 0.00000 2.00678 A10 2.12408 -0.00000 0.00000 -0.00000 -0.00000 2.12408 A11 2.15231 -0.00000 -0.00000 -0.00000 -0.00000 2.15231 A12 1.92665 0.00000 -0.00000 0.00000 0.00000 1.92665 A13 2.14307 -0.00000 0.00000 -0.00000 -0.00000 2.14307 A14 2.21343 -0.00000 -0.00000 -0.00000 -0.00000 2.21343 A15 1.94488 0.00000 -0.00000 0.00000 0.00000 1.94489 A16 1.90357 -0.00000 0.00000 -0.00000 0.00000 1.90357 A17 1.85871 -0.00000 -0.00000 -0.00000 -0.00000 1.85871 A18 1.93203 -0.00000 0.00000 -0.00000 -0.00000 1.93203 A19 1.91832 0.00000 -0.00000 0.00000 0.00000 1.91832 A20 1.90455 0.00000 -0.00000 -0.00000 -0.00000 1.90455 A21 1.91323 0.00000 -0.00000 0.00000 -0.00000 1.91323 A22 1.93146 0.00000 -0.00000 0.00000 -0.00000 1.93146 A23 1.86668 -0.00000 0.00000 -0.00000 0.00000 1.86668 A24 1.92012 -0.00000 0.00000 -0.00000 -0.00000 1.92012 A25 1.90626 -0.00000 0.00000 -0.00000 -0.00000 1.90626 A26 1.92525 0.00000 0.00000 0.00000 0.00000 1.92525 A27 1.93770 0.00000 -0.00000 0.00000 -0.00000 1.93770 A28 1.92767 -0.00000 -0.00000 -0.00000 -0.00000 1.92767 A29 1.88702 -0.00000 0.00000 -0.00000 0.00000 1.88702 A30 1.91087 0.00000 0.00000 0.00000 0.00000 1.91087 A31 1.91011 -0.00000 0.00000 0.00000 0.00000 1.91011 A32 1.88964 0.00000 0.00000 -0.00000 0.00000 1.88964 A33 1.91705 0.00000 0.00000 0.00000 0.00000 1.91705 A34 1.92474 0.00000 -0.00000 0.00000 0.00000 1.92474 A35 1.92856 0.00000 -0.00000 0.00000 -0.00000 1.92856 A36 1.90015 -0.00000 -0.00000 -0.00000 -0.00000 1.90015 A37 1.89871 -0.00000 0.00000 -0.00000 -0.00000 1.89871 A38 1.89408 -0.00000 0.00000 -0.00000 -0.00000 1.89408 A39 1.98777 -0.00000 0.00000 -0.00000 -0.00000 1.98777 A40 2.13580 0.00000 0.00000 0.00000 0.00000 2.13580 A41 2.15944 -0.00000 -0.00000 -0.00000 -0.00000 2.15944 A42 1.92602 -0.00000 0.00000 -0.00000 -0.00000 1.92602 A43 2.11004 0.00000 -0.00000 0.00000 0.00000 2.11004 A44 2.24687 0.00000 0.00000 -0.00000 -0.00000 2.24687 A45 1.99397 -0.00000 -0.00000 0.00000 0.00000 1.99397 A46 2.08477 0.00000 -0.00000 0.00000 0.00000 2.08477 A47 2.20435 0.00000 0.00000 -0.00000 -0.00000 2.20435 A48 2.11087 0.00000 0.00000 0.00000 0.00000 2.11087 A49 2.09072 0.00000 -0.00000 -0.00000 -0.00000 2.09072 A50 2.08159 -0.00000 -0.00000 0.00000 0.00000 2.08159 A51 2.10532 -0.00000 0.00000 -0.00000 -0.00000 2.10532 A52 2.09789 0.00000 0.00000 -0.00000 -0.00000 2.09789 A53 2.07982 0.00000 -0.00000 0.00000 0.00000 2.07982 A54 2.08665 0.00000 -0.00000 0.00000 0.00000 2.08665 A55 2.10323 -0.00000 -0.00000 -0.00000 -0.00000 2.10323 A56 2.09327 0.00000 0.00000 -0.00000 0.00000 2.09327 A57 2.09026 -0.00000 0.00000 -0.00000 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2.09680 0.00000 0.00000 0.00000 0.00000 2.09680 A77 2.12366 0.00000 -0.00000 0.00000 0.00000 2.12366 A78 2.07872 -0.00000 -0.00000 0.00000 0.00000 2.07872 A79 2.12408 -0.00000 -0.00000 -0.00000 -0.00000 2.12408 A80 2.08038 0.00000 0.00000 0.00000 0.00000 2.08038 A81 2.07886 0.00000 -0.00000 -0.00000 -0.00000 2.07886 A82 2.05521 -0.00000 0.00000 -0.00000 -0.00000 2.05521 A83 2.14905 0.00000 -0.00000 0.00000 0.00000 2.14905 A84 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 A85 3.14239 -0.00000 -0.00000 -0.00000 -0.00000 3.14239 D1 -0.00043 0.00000 0.00000 -0.00000 0.00000 -0.00043 D2 3.12117 0.00000 0.00000 0.00000 0.00000 3.12117 D3 0.00725 -0.00000 -0.00000 0.00000 -0.00000 0.00725 D4 -3.11190 -0.00000 -0.00000 0.00000 0.00000 -3.11190 D5 1.22207 -0.00000 0.00000 0.00000 0.00000 1.22207 D6 -0.89885 0.00000 0.00000 0.00000 0.00000 -0.89885 D7 -2.99644 -0.00000 0.00000 0.00000 0.00000 -2.99644 D8 0.00661 -0.00000 0.00000 0.00000 0.00000 0.00661 D9 3.08373 0.00000 -0.00000 0.00000 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0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D118 3.14050 -0.00000 -0.00000 -0.00000 -0.00000 3.14050 D119 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D120 -0.00021 0.00000 -0.00000 -0.00000 -0.00000 -0.00021 D121 3.13044 -0.00000 0.00000 -0.00000 -0.00000 3.13044 D122 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D123 -0.01003 -0.00000 0.00000 -0.00000 -0.00000 -0.01003 D124 -3.13907 -0.00000 0.00000 -0.00000 -0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.286351D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963077 7.943587 6.660921 2 9 0 -2.017617 10.800393 2.891140 3 9 0 2.343924 9.541018 -0.062674 4 8 0 1.107458 8.410653 4.434441 5 7 0 1.136165 11.165363 5.059630 6 7 0 2.178874 10.894563 5.869973 7 7 0 2.712428 12.542371 4.419271 8 7 0 -0.481844 7.355709 6.489847 9 7 0 3.710816 4.230080 12.044758 10 6 0 3.096951 11.744495 5.450719 11 6 0 1.473354 12.143685 4.199516 12 6 0 -0.086384 10.390969 5.135932 13 6 0 -0.045357 9.171863 4.179312 14 6 0 -1.329336 8.305125 4.363568 15 6 0 -1.300572 7.076338 3.444773 16 6 0 -1.461627 7.858338 5.796295 17 6 0 -2.194864 7.254211 8.033319 18 6 0 -0.875568 7.013288 7.768697 19 6 0 2.937376 4.703024 11.324609 20 6 0 0.107868 6.426483 8.697198 21 6 0 -0.142406 6.376776 10.074658 22 6 0 0.779881 5.809666 10.939792 23 6 0 1.975711 5.289870 10.430405 24 6 0 2.242093 5.342161 9.058073 25 6 0 1.310300 5.908347 8.200773 26 6 0 0.057529 9.665799 2.741243 27 6 0 1.171730 9.358320 1.961517 28 6 0 1.260268 9.850194 0.668267 29 6 0 0.278762 10.647979 0.102642 30 6 0 -0.837658 10.960986 0.871646 31 6 0 -0.925912 10.468061 2.162621 32 1 0 4.074904 11.795137 5.907712 33 1 0 0.791957 12.527177 3.452302 34 1 0 0.984165 7.984356 5.301531 35 1 0 -2.195673 8.924101 4.116285 36 1 0 -2.751521 7.048782 8.935513 37 1 0 -1.056104 6.799192 10.478817 38 1 0 0.585229 5.774256 12.005616 39 1 0 3.171169 4.938498 8.671773 40 1 0 1.505884 5.946632 7.135447 41 1 0 1.964083 8.743451 2.368311 42 1 0 0.391101 11.011752 -0.911537 43 1 0 -1.638631 11.581022 0.486662 44 1 0 -0.933301 11.037682 4.900455 45 1 0 -0.173293 10.049975 6.169148 46 1 0 -0.411247 6.478201 3.653627 47 1 0 -2.187184 6.460192 3.608852 48 1 0 -1.280166 7.382889 2.396565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823534 0.000000 3 F 8.713367 5.416095 0.000000 4 O 4.663112 4.225958 4.799022 0.000000 5 N 5.454150 3.844723 5.507738 2.824909 0.000000 6 N 5.981096 5.147120 6.087334 3.062433 1.348047 7 N 7.641018 5.267162 5.406640 4.432522 2.188793 8 N 2.555656 5.212977 7.462981 2.804191 4.379148 9 N 9.344340 12.640121 13.291515 9.064855 10.174428 10 C 7.255027 5.796686 5.984971 4.013154 2.081592 11 C 6.586444 3.962721 5.069323 3.758270 1.345588 12 C 4.073160 2.989377 5.801235 2.416403 1.449184 13 C 4.022453 2.863792 4.882559 1.404818 2.478911 14 C 2.842121 2.977941 5.883186 2.440107 3.839812 15 C 3.722854 3.832655 5.626650 2.925483 5.026487 16 C 1.734704 4.171898 7.186177 2.959712 4.269381 17 C 1.717227 6.248906 9.559037 5.019424 5.935966 18 C 2.539747 6.279888 8.836567 4.123383 5.350312 19 C 8.189419 11.526199 12.386630 8.035517 9.179115 20 C 3.984812 7.573577 9.562198 4.806996 6.061870 21 C 4.697306 8.642206 10.906868 6.124611 7.050944 22 C 6.072239 9.874925 11.722776 7.013704 7.961579 23 C 6.755949 10.156428 11.327513 6.815037 8.004466 24 C 6.293453 9.271919 10.041355 5.664011 7.149847 25 C 4.977459 7.949801 9.085661 4.526361 6.126444 26 C 5.239651 2.369810 3.620101 2.354710 2.964298 27 C 6.417358 3.621561 2.346225 2.649066 3.586777 28 C 7.575203 4.072907 1.343195 4.034811 4.585754 29 C 7.799633 3.615565 2.348954 4.945386 5.057129 30 C 6.865697 2.344451 3.607177 4.793869 4.634324 31 C 5.545963 1.353885 4.062410 3.678136 3.623680 32 H 8.058222 6.870810 6.612326 4.736137 3.122827 33 H 6.738309 3.345204 4.866292 4.243808 2.134601 34 H 4.174963 4.769774 5.748638 0.974052 3.193810 35 H 2.832929 2.247922 6.200986 3.357905 4.124840 36 H 2.453406 7.151758 10.636831 6.083261 6.861692 37 H 4.418429 8.631741 11.410559 6.619086 7.296375 38 H 6.772166 10.728957 12.764213 8.034053 8.809897 39 H 7.120608 9.731445 9.907476 5.854037 7.480820 40 H 4.917785 7.347665 8.089182 3.677713 5.628575 41 H 6.583554 4.512016 2.586519 2.261294 3.714068 42 H 8.832115 4.506323 2.587884 5.988185 6.019431 43 H 7.287425 2.556273 4.508229 5.759966 5.365101 44 H 4.097884 2.295516 6.132932 3.359040 2.079502 45 H 3.530099 3.835360 6.740254 2.708673 2.046901 46 H 4.207494 4.673666 5.548217 2.578858 5.132331 47 H 3.481034 4.402409 6.595645 3.916703 5.940374 48 H 4.618582 3.530973 4.882561 3.303026 5.218973 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470699 6.433671 0.000000 9 N 9.213585 11.324266 7.629220 0.000000 10 C 1.319479 1.359539 5.757517 10.016218 0.000000 11 C 2.201929 1.320056 5.656247 11.365703 2.088283 12 C 2.433889 3.602149 3.346981 10.005357 3.473434 13 C 3.282261 4.361569 2.971112 10.019745 4.255469 14 C 4.613240 5.856040 2.478043 10.050364 5.709919 15 C 5.706749 6.850644 3.165571 10.352533 6.719652 16 C 4.741027 6.423324 1.301393 8.886040 6.000189 17 C 6.087841 8.068921 2.308038 7.753326 7.405118 18 C 5.291414 7.393451 1.381205 6.860457 6.598352 19 C 8.286346 10.449385 6.488662 1.157800 9.171171 20 C 5.678556 7.904965 2.466499 5.386240 6.910535 21 C 6.593793 8.840137 3.731541 4.830830 7.790164 22 C 7.315492 9.569809 4.876906 3.508051 8.409574 23 C 7.228512 9.448557 5.082840 2.596128 8.229012 24 C 6.402902 8.578037 4.250882 3.509153 7.398221 25 C 5.572199 7.763761 2.869479 4.832730 6.694442 26 C 3.974785 4.258982 4.436155 11.377563 4.571687 27 C 4.318612 4.307260 5.220204 11.593858 4.644872 28 C 5.384449 4.840105 6.568730 12.923445 5.462017 29 C 6.077281 5.305162 7.225922 13.985084 6.143815 30 C 5.838420 5.262085 6.684969 13.814201 6.087934 31 C 4.854489 4.757389 5.348721 12.572521 5.350168 32 H 2.099379 2.151779 6.388377 9.748128 1.080648 33 H 3.230186 2.150226 6.131340 12.296010 3.149486 34 H 3.196836 4.953864 1.989089 8.185372 4.315642 35 H 5.108308 6.105173 3.321274 10.944457 6.143876 36 H 6.963933 8.968316 3.350659 7.705471 8.270316 37 H 6.962657 9.159914 4.068337 5.637024 8.184477 38 H 8.148825 10.386769 5.836381 3.486446 9.215160 39 H 6.656534 8.724282 4.893692 3.488568 7.530093 40 H 5.151345 7.234440 2.520588 5.648859 6.243798 41 H 4.115223 4.381581 4.989534 10.819206 4.448696 42 H 7.014182 6.012393 8.301155 14.995905 6.952470 43 H 6.635105 5.943175 7.431666 14.705187 6.862530 44 H 3.262833 3.973281 4.035704 10.906527 4.128596 45 H 2.517047 4.195413 2.730772 9.136754 3.752604 46 H 5.578994 6.864235 2.969706 9.615432 6.578058 47 H 6.621086 7.852126 3.465584 10.532061 7.696650 48 H 6.030039 6.830256 4.170493 11.310956 6.892794 11 12 13 14 15 11 C 0.000000 12 C 2.526196 0.000000 13 C 3.337457 1.550170 0.000000 14 C 4.755683 2.547984 1.560059 0.000000 15 C 5.826003 3.914211 2.550752 1.534577 0.000000 16 C 5.433968 2.956619 2.519087 1.506595 2.483368 17 C 7.215319 4.762331 4.811563 3.914158 4.678263 18 C 6.676635 4.354652 4.269939 3.670102 4.345218 19 C 10.405467 8.932837 8.939938 8.923904 9.256600 20 C 7.401357 5.332682 5.288845 4.937125 5.476676 21 C 8.389589 6.364582 6.525108 6.143605 6.766543 22 C 9.275345 7.444699 7.595359 7.343217 7.880866 23 C 9.276374 7.635764 7.630907 7.538011 7.919883 24 C 8.393883 6.804077 6.610700 6.600958 6.860538 25 C 7.410539 5.606950 5.353550 5.237974 5.549810 26 C 3.204846 2.506215 1.524008 2.531158 3.007441 27 C 3.585788 3.567369 2.536667 3.624140 3.676923 28 C 4.216068 4.697440 3.806866 4.769543 4.686275 29 C 4.522009 5.053058 4.347782 5.121565 5.140113 30 C 4.220696 4.367318 3.843092 4.414619 4.682495 31 C 3.565548 3.090522 2.553928 3.112106 3.645280 32 H 3.131690 4.459109 5.181264 6.615918 7.564977 33 H 1.081526 2.858229 3.533804 4.812069 5.838696 34 H 4.330561 2.639183 1.931182 2.516934 3.080921 35 H 4.882050 2.764143 2.165460 1.093078 2.160175 36 H 8.138628 5.719265 5.869603 4.950120 5.679281 37 H 8.625044 6.510579 6.806978 6.303869 7.043745 38 H 10.114029 8.304075 8.555256 8.274766 8.862262 39 H 8.648606 7.269338 6.960576 7.081621 7.203357 40 H 6.857420 5.126940 4.641896 4.613488 4.772159 41 H 3.893035 3.818175 2.738816 3.875537 3.820472 42 H 5.345597 6.097971 5.430694 6.173529 6.109557 43 H 4.877123 5.043948 4.688095 5.085033 5.399712 44 H 2.739807 1.091309 2.188555 2.812821 4.236289 45 H 3.312781 1.091497 2.178737 2.764246 4.187540 46 H 5.995618 4.196728 2.768761 2.164384 1.091919 47 H 6.786053 4.711300 3.502286 2.170087 1.092080 48 H 5.787718 4.240023 2.811292 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430408 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737538 6.609162 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715905 3.024820 2.502026 3.721409 1.400894 22 C 5.973021 4.402658 3.774264 2.455102 2.421011 23 C 6.315639 5.195994 4.264347 1.438329 2.790114 24 C 5.539665 4.938890 3.764966 2.455422 2.420930 25 C 4.155425 3.758399 2.487088 3.722705 1.400266 26 C 3.861100 6.236593 5.760362 10.324574 6.780051 27 C 4.887743 7.254516 6.588925 10.604564 7.422726 28 C 6.137824 8.539383 7.938888 11.952560 8.804178 29 C 6.574856 8.973969 8.562234 12.974717 9.576879 30 C 5.853882 8.177515 7.947016 12.754505 9.093679 31 C 4.505689 6.812060 6.585292 11.493592 7.752660 32 H 6.794408 8.027964 7.129974 8.996378 7.234712 33 H 5.689552 7.596775 7.198255 11.304575 8.074365 34 H 2.498514 4.254645 3.238593 7.131594 3.837371 35 H 2.120639 4.258132 4.328278 9.804367 5.703434 36 H 3.489111 1.079825 2.209506 6.601054 2.936010 37 H 4.817910 2.735741 2.724552 4.588809 2.160535 38 H 6.862119 5.069351 4.649797 2.672808 3.405717 39 H 6.185195 5.879154 4.636419 2.673509 3.405666 40 H 3.775456 4.026347 2.685158 4.598349 2.150295 41 H 4.926458 7.183800 6.342022 9.873582 6.990614 42 H 7.640133 10.040756 9.640468 14.000245 10.650479 43 H 6.487058 8.716807 8.629861 13.627465 9.850504 44 H 3.345129 5.071591 4.942256 9.817321 6.063204 45 H 2.569454 3.921502 3.503315 8.052635 4.427164 46 H 2.756647 4.792200 4.175609 8.556197 5.070479 47 H 2.695580 4.495157 4.396653 9.427707 5.582084 48 H 3.437607 5.711937 5.400009 10.231290 6.522217 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428475 1.398923 0.000000 25 C 2.416863 2.791650 2.407601 1.387000 0.000000 26 C 8.039690 9.088881 9.052700 7.960434 6.744950 27 C 8.742975 9.662086 9.429778 8.224130 7.130907 28 C 10.124837 11.048116 10.798507 9.574717 8.501724 29 C 10.856411 11.878730 11.758046 10.592740 9.439699 30 C 10.305037 11.424539 11.465011 10.395848 9.157455 31 C 8.941634 10.082118 10.177884 9.157421 7.889925 32 H 8.031674 8.485569 8.196332 7.411133 6.896048 33 H 9.086037 10.059205 10.122935 9.227786 8.162449 34 H 5.161028 6.046569 5.877819 4.761847 3.580752 35 H 6.797571 8.069317 8.395010 7.546213 6.170062 36 H 2.925188 4.245391 5.260722 5.278613 4.282385 37 H 1.084724 2.136002 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875115 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332240 9.136723 8.770673 7.509926 6.517888 42 H 11.935833 12.948624 12.801975 11.617382 10.484459 43 H 11.011473 12.183008 12.309350 11.289487 10.019130 44 H 7.008704 8.169500 8.489996 7.733555 6.498917 45 H 5.361562 6.453511 6.740558 6.028557 4.845785 46 H 6.427457 7.413092 7.282473 6.126895 4.895406 47 H 6.781941 7.935322 8.076691 7.110731 5.798506 48 H 7.826868 8.927796 8.917625 7.806828 6.524846 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540750 5.471650 6.257537 7.030327 7.084563 33 H 3.038498 3.522544 3.890553 3.874916 3.430507 34 H 3.200153 3.616442 5.002472 5.883956 5.639437 35 H 2.741856 4.021314 4.968904 5.020350 4.064577 36 H 7.287559 8.328414 9.606754 10.007819 9.164833 37 H 8.326324 9.168248 10.531909 11.147199 10.472153 38 H 10.062364 10.680515 12.066666 12.865764 12.364953 39 H 8.198373 8.280103 9.582923 10.695522 10.638751 40 H 5.936241 6.206514 7.557946 8.548031 8.358895 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874755 3.381178 2.166665 1.083613 44 H 2.743356 3.986071 4.912565 4.963867 4.030674 45 H 3.457080 4.471200 5.688120 6.112647 5.416166 46 H 3.348579 3.696503 4.803819 5.520205 5.293072 47 H 4.008416 4.732352 5.658983 5.992659 5.437891 48 H 2.668316 3.178582 3.940611 4.284058 3.914584 31 32 33 34 35 31 C 0.000000 32 H 6.387096 0.000000 33 H 2.975619 4.164453 0.000000 34 H 4.435081 4.943903 4.908545 0.000000 35 H 2.795158 7.125462 4.727469 3.521264 0.000000 36 H 7.803613 8.848478 8.522596 5.294948 5.201033 37 H 9.090471 8.495983 9.251868 5.689605 6.804092 38 H 11.009082 9.252745 10.899718 7.070250 8.938483 39 H 9.472655 7.447837 9.512706 5.041703 8.089530 40 H 7.147443 6.504784 7.574881 2.790655 5.628693 41 H 3.371744 5.127935 4.106762 3.184375 4.515708 42 H 3.388299 7.790138 4.636840 6.936791 6.027328 43 H 2.134360 7.878966 3.949428 6.557289 4.532515 44 H 2.796473 5.164342 2.700418 3.627718 2.583744 45 H 4.097986 4.600122 3.801249 2.521756 3.093842 46 H 4.290333 7.312747 6.170765 2.632730 3.062786 47 H 4.443580 8.541671 6.760776 3.904574 2.515633 48 H 3.114243 7.776430 5.645526 3.731995 2.484134 36 37 38 39 40 36 H 0.000000 37 H 2.306192 0.000000 38 H 4.709974 2.464870 0.000000 39 H 6.292942 4.959580 4.301173 0.000000 40 H 4.751891 4.297531 4.959422 2.479880 0.000000 41 H 8.260567 8.870287 10.178163 7.461123 5.545965 42 H 11.070031 12.230300 13.939939 11.681311 9.573512 43 H 9.652088 11.092719 13.090088 11.586775 9.265024 44 H 5.958099 7.006997 8.971783 8.262540 6.071540 45 H 4.827752 5.469935 7.274715 6.601194 4.537708 46 H 5.805236 6.863097 8.440629 6.355012 4.010116 47 H 5.388713 6.970702 8.869184 7.527328 5.132189 48 H 6.710763 8.106399 9.919740 8.072649 5.681717 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529593 0.000000 44 H 4.479965 5.961037 4.502697 0.000000 45 H 4.552114 7.167960 6.064814 1.778415 0.000000 46 H 3.524995 6.483639 6.129839 4.755628 4.375162 47 H 4.897472 6.913622 6.022615 4.918728 4.847413 48 H 3.518107 5.187034 4.626073 4.443793 4.750883 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361357 0.0722607 0.0650451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9197734904 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000004 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 255. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1630 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 255. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2200 1154. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 -0.000000134 -0.000003292 -0.000001461 2 9 -0.000001040 -0.000001387 -0.000000327 3 9 0.000001351 0.000003418 0.000001111 4 8 0.000000604 0.000001167 0.000000152 5 7 -0.000002159 0.000000950 0.000001124 6 7 -0.000002418 0.000001544 0.000001384 7 7 -0.000003253 0.000002488 0.000002094 8 7 0.000000658 -0.000001167 -0.000000439 9 7 0.000001240 0.000001213 0.000000203 10 6 -0.000002931 0.000002515 0.000002133 11 6 -0.000002891 0.000001350 0.000001553 12 6 -0.000001626 -0.000000268 0.000000326 13 6 -0.000000038 0.000000026 -0.000000019 14 6 0.000000697 -0.000001145 -0.000000760 15 6 0.000002237 -0.000000932 -0.000001109 16 6 0.000000637 -0.000001793 -0.000000863 17 6 0.000000231 -0.000003105 -0.000001484 18 6 0.000000428 -0.000001748 -0.000001030 19 6 0.000001008 0.000000744 -0.000000131 20 6 0.000000571 -0.000001119 -0.000000751 21 6 0.000000049 -0.000001841 -0.000000841 22 6 0.000000254 -0.000001174 -0.000000604 23 6 0.000000940 0.000000074 -0.000000204 24 6 0.000001451 0.000000727 -0.000000074 25 6 0.000001246 0.000000208 -0.000000324 26 6 0.000000044 0.000000481 0.000000215 27 6 0.000000644 0.000001769 0.000000595 28 6 0.000000734 0.000002234 0.000000807 29 6 0.000000303 0.000001470 0.000000583 30 6 -0.000000346 0.000000272 0.000000198 31 6 -0.000000408 -0.000000208 0.000000055 32 1 -0.000003165 0.000003298 0.000002476 33 1 -0.000002851 0.000001011 0.000001372 34 1 0.000000481 0.000000569 0.000000123 35 1 0.000000096 -0.000002011 -0.000000953 36 1 -0.000000100 -0.000003818 -0.000001745 37 1 -0.000000500 -0.000002751 -0.000001065 38 1 -0.000000199 -0.000001660 -0.000000701 39 1 0.000001974 0.000001706 0.000000134 40 1 0.000001695 0.000000592 -0.000000234 41 1 0.000001068 0.000002369 0.000000727 42 1 0.000000339 0.000001882 0.000000744 43 1 -0.000000747 -0.000000375 0.000000056 44 1 -0.000002053 -0.000000979 0.000000237 45 1 -0.000001706 -0.000000730 0.000000210 46 1 0.000002626 -0.000000190 -0.000000838 47 1 0.000002626 -0.000001788 -0.000001671 48 1 0.000002335 -0.000000593 -0.000000982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003818 RMS 0.000001445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000317 RMS 0.000000067 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= 8.82D-11 DEPred=-1.29D-11 R=-6.86D+00 Trust test=-6.86D+00 RLast= 3.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04585 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-8.75713198D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21330449D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002235 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 0.00000 0.00000 3.27812 R2 3.24509 -0.00000 0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 0.00000 0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 0.00000 0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 -0.00000 0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 0.00000 0.00000 0.00000 0.00000 1.84069 R7 2.54744 -0.00000 0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 -0.00000 0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 -0.00000 0.00000 0.00000 0.00000 2.49345 R11 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R12 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 0.00000 0.00000 -0.00000 -0.00000 2.45928 R14 2.61010 -0.00000 0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R17 2.04379 -0.00000 0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 -0.00000 0.00000 0.00000 0.00000 2.92940 R19 2.06227 -0.00000 0.00000 -0.00000 -0.00000 2.06227 R20 2.06263 0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.94808 -0.00000 0.00000 -0.00000 -0.00000 2.94808 R22 2.87996 -0.00000 0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 0.00000 0.00000 0.00000 0.00000 2.89993 R24 2.84705 0.00000 0.00000 0.00000 0.00000 2.84705 R25 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 R26 2.06343 0.00000 0.00000 0.00000 0.00000 2.06343 R27 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R28 2.06416 -0.00000 0.00000 -0.00000 -0.00000 2.06416 R29 2.58320 -0.00000 0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 -0.00000 0.00000 -0.00000 -0.00000 2.78605 R32 2.71805 -0.00000 0.00000 -0.00000 -0.00000 2.71805 R33 2.64731 -0.00000 0.00000 0.00000 0.00000 2.64731 R34 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R35 2.61895 -0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R37 2.64540 -0.00000 0.00000 0.00000 0.00000 2.64540 R38 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 R39 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R40 2.62105 0.00000 0.00000 0.00000 0.00000 2.62105 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63477 -0.00000 0.00000 -0.00000 -0.00000 2.63477 R44 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R45 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R46 2.04525 -0.00000 0.00000 -0.00000 -0.00000 2.04525 R47 2.61831 -0.00000 0.00000 -0.00000 -0.00000 2.61831 R48 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61669 0.00000 0.00000 0.00000 0.00000 2.61669 R51 2.04773 0.00000 0.00000 -0.00000 -0.00000 2.04773 A1 1.56221 -0.00000 0.00000 -0.00000 -0.00000 1.56220 A2 1.87019 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.719149D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963078 7.943580 6.660914 2 9 0 -2.017613 10.800408 2.891152 3 9 0 2.343901 9.541012 -0.062692 4 8 0 1.107458 8.410646 4.434428 5 7 0 1.136177 11.165349 5.059633 6 7 0 2.178885 10.894540 5.869975 7 7 0 2.712447 12.542349 4.419277 8 7 0 -0.481844 7.355709 6.489846 9 7 0 3.710817 4.230109 12.044774 10 6 0 3.096966 11.744469 5.450723 11 6 0 1.473370 12.143673 4.199523 12 6 0 -0.086376 10.390961 5.135933 13 6 0 -0.045357 9.171859 4.179307 14 6 0 -1.329336 8.305124 4.363564 15 6 0 -1.300576 7.076337 3.444770 16 6 0 -1.461626 7.858336 5.796292 17 6 0 -2.194866 7.254205 8.033313 18 6 0 -0.875570 7.013286 7.768694 19 6 0 2.937377 4.703047 11.324620 20 6 0 0.107867 6.426487 8.697198 21 6 0 -0.142424 6.376751 10.074654 22 6 0 0.779864 5.809648 10.939792 23 6 0 1.975712 5.289886 10.430412 24 6 0 2.242111 5.342204 9.058086 25 6 0 1.310317 5.908384 8.200782 26 6 0 0.057524 9.665801 2.741240 27 6 0 1.171718 9.358316 1.961506 28 6 0 1.260253 9.850194 0.668256 29 6 0 0.278749 10.647989 0.102640 30 6 0 -0.837664 10.961001 0.871652 31 6 0 -0.925914 10.468072 2.162626 32 1 0 4.074921 11.795103 5.907714 33 1 0 0.791974 12.527171 3.452310 34 1 0 0.984165 7.984346 5.301517 35 1 0 -2.195673 8.924100 4.116283 36 1 0 -2.751526 7.048777 8.935506 37 1 0 -1.056137 6.799140 10.478809 38 1 0 0.585198 5.774217 12.005612 39 1 0 3.171201 4.938568 8.671790 40 1 0 1.505915 5.946690 7.135459 41 1 0 1.964068 8.743439 2.368292 42 1 0 0.391084 11.011765 -0.911538 43 1 0 -1.638634 11.581045 0.486675 44 1 0 -0.933291 11.037679 4.900464 45 1 0 -0.173283 10.049960 6.169147 46 1 0 -0.411255 6.478194 3.653627 47 1 0 -2.187192 6.460196 3.608843 48 1 0 -1.280162 7.382888 2.396562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823534 0.000000 3 F 8.713364 5.416095 0.000000 4 O 4.663117 4.225959 4.799021 0.000000 5 N 5.454153 3.844721 5.507748 2.824906 0.000000 6 N 5.981098 5.147119 6.087348 3.062431 1.348047 7 N 7.641021 5.267162 5.406654 4.432515 2.188793 8 N 2.555657 5.212977 7.462984 2.804196 4.379138 9 N 9.344340 12.640116 13.291534 9.064863 10.174405 10 C 7.255030 5.796686 5.984988 4.013150 2.081592 11 C 6.586448 3.962720 5.069334 3.758265 1.345588 12 C 4.073163 2.989375 5.801239 2.416402 1.449184 13 C 4.022455 2.863792 4.882559 1.404818 2.478911 14 C 2.842120 2.977947 5.883183 2.440106 3.839812 15 C 3.722850 3.832668 5.626644 2.925479 5.026486 16 C 1.734704 4.171900 7.186176 2.959715 4.269378 17 C 1.717227 6.248904 9.559038 5.019430 5.935964 18 C 2.539747 6.279886 8.836572 4.123390 5.350305 19 C 8.189419 11.526193 12.386646 8.035524 9.179092 20 C 3.984813 7.573574 9.562206 4.807003 6.061857 21 C 4.697304 8.642209 10.906885 6.124629 7.050952 22 C 6.072238 9.874926 11.722796 7.013720 7.961580 23 C 6.755950 10.156424 11.327527 6.815045 8.004445 24 C 6.293455 9.271909 10.041361 5.664008 7.149806 25 C 4.977462 7.949792 9.085663 4.526355 6.126403 26 C 5.239650 2.369810 3.620101 2.354710 2.964302 27 C 6.417356 3.621561 2.346225 2.649066 3.586785 28 C 7.575200 4.072908 1.343195 4.034810 4.585762 29 C 7.799630 3.615565 2.348954 4.945386 5.057136 30 C 6.865695 2.344451 3.607177 4.793869 4.634328 31 C 5.545962 1.353885 4.062410 3.678136 3.623681 32 H 8.058224 6.870810 6.612345 4.736134 3.122827 33 H 6.738313 3.345203 4.866299 4.243802 2.134601 34 H 4.174968 4.769774 5.748637 0.974052 3.193806 35 H 2.832928 2.247928 6.200979 3.357905 4.124843 36 H 2.453405 7.151753 10.636831 6.083267 6.861690 37 H 4.418426 8.631750 11.410581 6.619111 7.296402 38 H 6.772163 10.728961 12.764237 8.034074 8.809910 39 H 7.120611 9.731431 9.907477 5.854025 7.480762 40 H 4.917791 7.347651 8.089175 3.677692 5.628513 41 H 6.583552 4.512016 2.586519 2.261294 3.714077 42 H 8.832112 4.506323 2.587884 5.988185 6.019438 43 H 7.287423 2.556273 4.508229 5.759966 5.365103 44 H 4.097886 2.295514 6.132937 3.359040 2.079503 45 H 3.530103 3.835359 6.740257 2.708671 2.046900 46 H 4.207486 4.673681 5.548222 2.578858 5.132331 47 H 3.481030 4.402418 6.595635 3.916703 5.940374 48 H 4.618580 3.530991 4.882547 3.303015 5.218970 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470687 6.433660 0.000000 9 N 9.213556 11.324234 7.629221 0.000000 10 C 1.319479 1.359539 5.757505 10.016183 0.000000 11 C 2.201929 1.320056 5.656238 11.365677 2.088283 12 C 2.433889 3.602149 3.346973 10.005341 3.473434 13 C 3.282261 4.361568 2.971113 10.019746 4.255469 14 C 4.613238 5.856039 2.478044 10.050366 5.709918 15 C 5.706745 6.850643 3.165574 10.352543 6.719649 16 C 4.741022 6.423320 1.301393 8.886041 6.000184 17 C 6.087838 8.068919 2.308038 7.753326 7.405115 18 C 5.291404 7.393443 1.381205 6.860457 6.598342 19 C 8.286318 10.449355 6.488662 1.157800 9.171138 20 C 5.678539 7.904949 2.466499 5.386240 6.910517 21 C 6.593802 8.840146 3.731543 4.830829 7.790172 22 C 7.315493 9.569809 4.876908 3.508050 8.409574 23 C 7.228486 9.448531 5.082841 2.596128 8.228982 24 C 6.402850 8.577986 4.250881 3.509154 7.398164 25 C 5.572147 7.763713 2.869477 4.832730 6.694388 26 C 3.974790 4.258986 4.436157 11.377568 4.571692 27 C 4.318622 4.307268 5.220207 11.593870 4.644884 28 C 5.384461 4.840116 6.568733 12.923458 5.462031 29 C 6.077290 5.305171 7.225925 13.985093 6.143826 30 C 5.838426 5.262091 6.684971 13.814204 6.087941 31 C 4.854491 4.757392 5.348722 12.572522 5.350172 32 H 2.099379 2.151779 6.388365 9.748088 1.080648 33 H 3.230186 2.150226 6.131333 12.295987 3.149486 34 H 3.196832 4.953857 1.989093 8.185379 4.315636 35 H 5.108309 6.105176 3.321274 10.944457 6.143878 36 H 6.963930 8.968314 3.350659 7.705472 8.270314 37 H 6.962688 9.159946 4.068342 5.637022 8.184509 38 H 8.148840 10.386784 5.836384 3.486445 9.215176 39 H 6.656461 8.724209 4.893689 3.488569 7.530012 40 H 5.151268 7.234368 2.520583 5.648860 6.243718 41 H 4.115236 4.381590 4.989538 10.819223 4.448710 42 H 7.014192 6.012404 8.301158 14.995916 6.952482 43 H 6.635108 5.943180 7.431668 14.705188 6.862535 44 H 3.262832 3.973283 4.035696 10.906508 4.128596 45 H 2.517045 4.195413 2.730759 9.136733 3.752602 46 H 5.578991 6.864235 2.969706 9.615441 6.578056 47 H 6.621084 7.852125 3.465593 10.532081 7.696648 48 H 6.030033 6.830252 4.170494 11.310963 6.892789 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337456 1.550170 0.000000 14 C 4.755684 2.547984 1.560059 0.000000 15 C 5.826003 3.914211 2.550751 1.534577 0.000000 16 C 5.433966 2.956616 2.519088 1.506595 2.483368 17 C 7.215317 4.762329 4.811565 3.914158 4.678261 18 C 6.676628 4.354646 4.269941 3.670103 4.345219 19 C 10.405443 8.932822 8.939938 8.923906 9.256609 20 C 7.401344 5.332672 5.288846 4.937126 5.476680 21 C 8.389597 6.364588 6.525118 6.143608 6.766543 22 C 9.275346 7.444701 7.595368 7.343220 7.880868 23 C 9.276352 7.635750 7.630908 7.538013 7.919891 24 C 8.393841 6.804048 6.610692 6.600958 6.860551 25 C 7.410498 5.606919 5.353539 5.237974 5.549822 26 C 3.204849 2.506217 1.524008 2.531158 3.007443 27 C 3.585795 3.567373 2.536667 3.624137 3.676919 28 C 4.216077 4.697444 3.806866 4.769540 4.686273 29 C 4.522017 5.053060 4.347782 5.121565 5.140116 30 C 4.220701 4.367319 3.843092 4.414621 4.682503 31 C 3.565551 3.090522 2.553928 3.112109 3.645288 32 H 3.131690 4.459109 5.181263 6.615916 7.564973 33 H 1.081526 2.858229 3.533803 4.812070 5.838699 34 H 4.330556 2.639181 1.931181 2.516931 3.080914 35 H 4.882054 2.764146 2.165460 1.093078 2.160176 36 H 8.138626 5.719263 5.869605 4.950119 5.679278 37 H 8.625072 6.510602 6.806996 6.303875 7.043742 38 H 10.114042 8.304085 8.555269 8.274770 8.862262 39 H 8.648546 7.269298 6.960561 7.081620 7.203374 40 H 6.857359 5.126894 4.641874 4.613487 4.772178 41 H 3.893043 3.818179 2.738815 3.875531 3.820462 42 H 5.345606 6.097973 5.430694 6.173529 6.109560 43 H 4.877127 5.043948 4.688096 5.085037 5.399723 44 H 2.739809 1.091309 2.188556 2.812823 4.236293 45 H 3.312781 1.091497 2.178736 2.764244 4.187536 46 H 5.995620 4.196728 2.768764 2.164383 1.091919 47 H 6.786054 4.711300 3.502286 2.170088 1.092080 48 H 5.787718 4.240022 2.811288 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737538 6.609163 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715906 3.024816 2.502025 3.721408 1.400894 22 C 5.973022 4.402656 3.774263 2.455102 2.421011 23 C 6.315639 5.195994 4.264347 1.438328 2.790114 24 C 5.539664 4.938893 3.764967 2.455422 2.420930 25 C 4.155425 3.758403 2.487089 3.722705 1.400266 26 C 3.861100 6.236594 5.760364 10.324578 6.780054 27 C 4.887742 7.254517 6.588929 10.604575 7.422732 28 C 6.137823 8.539384 7.938892 11.952572 8.804185 29 C 6.574856 8.973969 8.562236 12.974724 9.576883 30 C 5.853882 8.177514 7.947017 12.754508 9.093680 31 C 4.505689 6.812059 6.585293 11.493593 7.752660 32 H 6.794403 8.027961 7.129963 8.996341 7.234693 33 H 5.689550 7.596774 7.198249 11.304554 8.074354 34 H 2.498515 4.254651 3.238600 7.131601 3.837378 35 H 2.120639 4.258131 4.328278 9.804368 5.703434 36 H 3.489110 1.079825 2.209507 6.601055 2.936011 37 H 4.817913 2.735733 2.724552 4.588808 2.160536 38 H 6.862121 5.069347 4.649797 2.672808 3.405717 39 H 6.185194 5.879158 4.636420 2.673509 3.405666 40 H 3.775455 4.026353 2.685160 4.598348 2.150296 41 H 4.926456 7.183803 6.342027 9.873597 6.990622 42 H 7.640133 10.040755 9.640470 14.000254 10.650483 43 H 6.487059 8.716805 8.629861 13.627465 9.850504 44 H 3.345127 5.071587 4.942248 9.817302 6.063192 45 H 2.569449 3.921500 3.503305 8.052614 4.427148 46 H 2.756643 4.792193 4.175606 8.556204 5.070480 47 H 2.695584 4.495158 4.396660 9.427725 5.582095 48 H 3.437607 5.711936 5.400010 10.231296 6.522219 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791004 2.428474 1.398923 0.000000 25 C 2.416862 2.791649 2.407601 1.387000 0.000000 26 C 8.039701 9.088891 9.052704 7.960430 6.744944 27 C 8.742990 9.662102 9.429788 8.224131 7.130905 28 C 10.124852 11.048132 10.798517 9.574719 8.501724 29 C 10.856423 11.878742 11.758053 10.592740 9.439697 30 C 10.305045 11.424547 11.465013 10.395844 9.157451 31 C 8.941641 10.082124 10.177884 9.157416 7.889918 32 H 8.031683 8.485569 8.196299 7.411069 6.895988 33 H 9.086044 10.059206 10.122916 9.227749 8.162414 34 H 5.161046 6.046585 5.877826 4.761843 3.580744 35 H 6.797573 8.069319 8.395010 7.546212 6.170060 36 H 2.925182 4.245387 5.260724 5.278619 4.282392 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875633 39 H 3.875114 3.408974 2.155312 1.084138 2.150646 40 H 3.397182 3.875420 3.392465 2.145665 1.083807 41 H 8.332259 9.136743 8.770686 7.509929 6.517888 42 H 11.935845 12.948636 12.801983 11.617384 10.484458 43 H 11.011479 12.183013 12.309350 11.289482 10.019124 44 H 7.008706 8.169497 8.489979 7.733526 6.498888 45 H 5.361567 6.453509 6.740538 6.028520 4.845747 46 H 6.427452 7.413090 7.282479 6.126907 4.895417 47 H 6.781943 7.935329 8.076707 7.110757 5.798531 48 H 7.826868 8.927797 8.917630 7.806836 6.524853 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540755 5.471661 6.257551 7.030339 7.084570 33 H 3.038499 3.522548 3.890558 3.874921 3.430511 34 H 3.200153 3.616441 5.002471 5.883955 5.639436 35 H 2.741853 4.021309 4.968899 5.020347 4.064576 36 H 7.287558 8.328414 9.606754 10.007817 9.164830 37 H 8.326342 9.168270 10.531929 11.147216 10.472167 38 H 10.062379 10.680536 12.066687 12.865780 12.364964 39 H 8.198363 8.280098 9.582920 10.695518 10.638743 40 H 5.936227 6.206502 7.557937 8.548022 8.358885 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874755 3.381178 2.166664 1.083613 44 H 2.743358 3.986075 4.912569 4.963870 4.030676 45 H 3.457080 4.471202 5.688122 6.112649 5.416166 46 H 3.348589 3.696509 4.803828 5.520218 5.293087 47 H 4.008415 4.732345 5.658976 5.992656 5.437894 48 H 2.668313 3.178569 3.940602 4.284059 3.914594 31 32 33 34 35 31 C 0.000000 32 H 6.387100 0.000000 33 H 2.975620 4.164453 0.000000 34 H 4.435080 4.943897 4.908540 0.000000 35 H 2.795158 7.125463 4.727474 3.521263 0.000000 36 H 7.803610 8.848475 8.522595 5.294955 5.201031 37 H 9.090485 8.496018 9.251893 5.689631 6.804097 38 H 11.009092 9.252762 10.899730 7.070271 8.938486 39 H 9.472644 7.447745 9.512654 5.041689 8.089528 40 H 7.147430 6.504697 7.574828 2.790628 5.628690 41 H 3.371744 5.127949 4.106766 3.184374 4.515701 42 H 3.388299 7.790152 4.636846 6.936791 6.027324 43 H 2.134360 7.878972 3.949431 6.557288 4.532516 44 H 2.796474 5.164342 2.700421 3.627717 2.583750 45 H 4.097986 4.600120 3.801249 2.521752 3.093844 46 H 4.290348 7.312743 6.170771 2.632723 3.062786 47 H 4.443583 8.541668 6.760778 3.904572 2.515630 48 H 3.114253 7.776422 5.645529 3.731982 2.484137 36 37 38 39 40 36 H 0.000000 37 H 2.306175 0.000000 38 H 4.709966 2.464869 0.000000 39 H 6.292950 4.959580 4.301173 0.000000 40 H 4.751901 4.297531 4.959421 2.479879 0.000000 41 H 8.260569 8.870311 10.178187 7.461119 5.545952 42 H 11.070029 12.230317 13.939955 11.681308 9.573505 43 H 9.652084 11.092730 13.090096 11.586766 9.265014 44 H 5.958094 7.007014 8.971788 8.262501 6.071499 45 H 4.827750 5.469958 7.274723 6.601146 4.537652 46 H 5.805228 6.863088 8.440625 6.355030 4.010136 47 H 5.388714 6.970696 8.869185 7.527361 5.132226 48 H 6.710762 8.106396 9.919740 8.072659 5.681728 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479969 5.961041 4.502699 0.000000 45 H 4.552117 7.167962 6.064814 1.778415 0.000000 46 H 3.524994 6.483652 6.129856 4.755632 4.375156 47 H 4.897461 6.913619 6.022620 4.918731 4.847411 48 H 3.518086 5.187035 4.626088 4.443798 4.750879 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775862 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361360 0.0722608 0.0650451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9198800316 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000016 -0.000006 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 402. Iteration 1 A*A^-1 deviation from orthogonality is 3.52D-15 for 1278 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1110. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2345 1313. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000303 -0.000003369 -0.000001585 2 9 -0.000001047 -0.000001478 -0.000000295 3 9 0.000001379 0.000003440 0.000001122 4 8 0.000000521 0.000000872 0.000000451 5 7 -0.000002510 0.000001053 0.000001081 6 7 -0.000002273 0.000001566 0.000001596 7 7 -0.000003447 0.000002612 0.000002345 8 7 0.000000680 -0.000001075 -0.000000993 9 7 0.000001203 0.000001195 0.000000067 10 6 -0.000002842 0.000002481 0.000001833 11 6 -0.000002578 0.000001203 0.000001298 12 6 -0.000001514 -0.000000393 0.000000358 13 6 -0.000000131 0.000000202 0.000000015 14 6 0.000000631 -0.000001247 -0.000000688 15 6 0.000002216 -0.000000955 -0.000001036 16 6 0.000000172 -0.000001653 -0.000001032 17 6 -0.000000060 -0.000002976 -0.000001369 18 6 0.000000412 -0.000001792 -0.000000769 19 6 0.000001266 0.000000634 0.000000263 20 6 0.000000630 -0.000001183 -0.000000621 21 6 0.000000079 -0.000001697 -0.000000812 22 6 0.000000189 -0.000001126 -0.000000567 23 6 0.000000787 0.000000125 -0.000000300 24 6 0.000001398 0.000000709 -0.000000295 25 6 0.000001285 0.000000027 -0.000000372 26 6 0.000000057 0.000000603 0.000000245 27 6 0.000000711 0.000001783 0.000000572 28 6 0.000000727 0.000002229 0.000000780 29 6 0.000000240 0.000001495 0.000000575 30 6 -0.000000326 0.000000206 0.000000197 31 6 -0.000000395 -0.000000240 0.000000075 32 1 -0.000003217 0.000003328 0.000002520 33 1 -0.000002821 0.000000981 0.000001371 34 1 0.000000697 0.000000665 0.000000072 35 1 0.000000148 -0.000002008 -0.000000939 36 1 -0.000000040 -0.000003880 -0.000001676 37 1 -0.000000474 -0.000002663 -0.000001078 38 1 -0.000000143 -0.000001620 -0.000000674 39 1 0.000001969 0.000001630 0.000000155 40 1 0.000001636 0.000000585 -0.000000284 41 1 0.000001093 0.000002408 0.000000748 42 1 0.000000354 0.000001879 0.000000746 43 1 -0.000000767 -0.000000394 0.000000070 44 1 -0.000002060 -0.000000986 0.000000149 45 1 -0.000001739 -0.000000634 0.000000260 46 1 0.000002588 -0.000000169 -0.000000935 47 1 0.000002666 -0.000001761 -0.000001635 48 1 0.000002348 -0.000000612 -0.000001008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003880 RMS 0.000001444 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 0.000000094 Search for a local minimum. Step number 263 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 263 DE= -4.27D-11 DEPred=-1.72D-11 R= 2.49D+00 Trust test= 2.49D+00 RLast= 6.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04585 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-2.19640584D-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= 2.21330453D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005484 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27812 -0.00000 0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 0.00000 0.00000 0.00000 0.00000 3.24509 R3 2.55847 0.00000 0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 0.00000 0.00000 0.00000 0.00000 2.65472 R6 1.84069 -0.00000 0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 0.00000 0.00000 0.00000 0.00000 2.54744 R8 2.54279 -0.00000 0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 0.00000 0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 -0.00000 0.00000 0.00000 0.00000 2.56916 R12 2.49454 -0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 -0.00000 0.00000 0.00000 0.00000 2.45928 R14 2.61010 0.00000 0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 -0.00000 0.00000 -0.00000 -0.00000 2.18792 R16 2.04213 -0.00000 0.00000 0.00000 0.00000 2.04213 R17 2.04379 -0.00000 0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 -0.00000 0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.94808 0.00000 0.00000 0.00000 0.00000 2.94809 R22 2.87996 -0.00000 0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 0.00000 0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 -0.00000 0.00000 -0.00000 -0.00000 2.84705 R25 2.06562 -0.00000 0.00000 -0.00000 -0.00000 2.06562 R26 2.06343 -0.00000 0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58320 0.00000 0.00000 0.00000 0.00000 2.58320 R30 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R31 2.78605 0.00000 0.00000 0.00000 0.00000 2.78605 R32 2.71805 0.00000 0.00000 0.00000 0.00000 2.71805 R33 2.64731 0.00000 0.00000 -0.00000 -0.00000 2.64731 R34 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R35 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R37 2.64540 0.00000 0.00000 -0.00000 -0.00000 2.64540 R38 2.04852 0.00000 0.00000 -0.00000 -0.00000 2.04852 R39 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R40 2.62105 -0.00000 0.00000 -0.00000 -0.00000 2.62105 R41 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63477 0.00000 0.00000 0.00000 0.00000 2.63477 R44 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R45 2.62003 0.00000 0.00000 -0.00000 -0.00000 2.62003 R46 2.04525 0.00000 0.00000 0.00000 0.00000 2.04525 R47 2.61831 0.00000 0.00000 0.00000 0.00000 2.61831 R48 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61669 -0.00000 0.00000 0.00000 0.00000 2.61670 R51 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 A1 1.56220 0.00000 0.00000 0.00000 0.00000 1.56221 A2 1.87019 0.00000 0.00000 0.00000 0.00000 1.87019 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11010 0.00000 0.00000 -0.00000 -0.00000 2.11010 A5 2.25696 -0.00000 0.00000 0.00000 0.00000 2.25696 A6 1.79034 -0.00000 0.00000 0.00000 0.00000 1.79034 A7 1.78701 0.00000 0.00000 -0.00000 -0.00000 1.78701 A8 1.95474 0.00000 0.00000 -0.00000 -0.00000 1.95473 A9 2.00678 0.00000 0.00000 0.00000 0.00000 2.00678 A10 2.12408 -0.00000 0.00000 0.00000 0.00000 2.12408 A11 2.15231 0.00000 0.00000 -0.00000 -0.00000 2.15231 A12 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.14307 -0.00000 0.00000 0.00000 0.00000 2.14307 A14 2.21343 -0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94488 0.00000 0.00000 -0.00000 -0.00000 1.94488 A16 1.90357 -0.00000 0.00000 -0.00000 -0.00000 1.90357 A17 1.85871 -0.00000 0.00000 0.00000 0.00000 1.85871 A18 1.93203 -0.00000 0.00000 -0.00000 -0.00000 1.93203 A19 1.91832 0.00000 0.00000 0.00000 0.00000 1.91832 A20 1.90455 0.00000 0.00000 -0.00000 -0.00000 1.90455 A21 1.91323 0.00000 0.00000 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2.13580 0.00000 0.00000 0.00000 0.00000 2.13580 A41 2.15944 -0.00000 0.00000 -0.00001 -0.00001 2.15943 A42 1.92602 -0.00000 0.00000 -0.00000 -0.00000 1.92602 A43 2.11003 0.00000 0.00000 0.00000 0.00000 2.11004 A44 2.24687 -0.00000 0.00000 -0.00000 -0.00000 2.24687 A45 1.99397 -0.00000 0.00000 0.00000 0.00000 1.99397 A46 2.08477 -0.00000 0.00000 -0.00000 -0.00000 2.08477 A47 2.20435 0.00000 0.00000 -0.00000 -0.00000 2.20435 A48 2.11087 0.00000 0.00000 0.00000 0.00000 2.11087 A49 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09071 A50 2.08159 0.00000 0.00000 0.00000 0.00000 2.08160 A51 2.10532 -0.00000 0.00000 -0.00000 -0.00000 2.10532 A52 2.09789 -0.00000 0.00000 -0.00000 -0.00000 2.09789 A53 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A54 2.08665 -0.00000 0.00000 -0.00000 -0.00000 2.08665 A55 2.10323 0.00000 0.00000 0.00000 0.00000 2.10323 A56 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A57 2.09026 0.00000 0.00000 0.00000 0.00000 2.09026 A58 2.09188 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.02546 D103 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D104 3.13583 -0.00000 0.00000 -0.00000 -0.00000 3.13583 D105 -0.02050 -0.00000 0.00000 0.00000 0.00000 -0.02050 D106 3.10838 0.00000 0.00000 0.00000 0.00000 3.10838 D107 -3.13041 -0.00000 0.00000 0.00000 0.00000 -3.13041 D108 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D109 3.14065 -0.00000 0.00000 -0.00000 -0.00000 3.14065 D110 0.00121 -0.00000 0.00000 -0.00000 -0.00000 0.00121 D111 0.00507 0.00000 0.00000 -0.00000 -0.00000 0.00507 D112 -3.13437 0.00000 0.00000 -0.00000 -0.00000 -3.13437 D113 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D114 -0.00006 0.00000 0.00000 -0.00000 -0.00000 -0.00006 D115 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D116 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D117 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 3.14050 0.00000 0.00000 -0.00000 -0.00000 3.14050 D119 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D120 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D121 3.13044 0.00000 0.00000 -0.00000 -0.00000 3.13044 D122 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D123 -0.01003 0.00000 0.00000 0.00000 0.00000 -0.01003 D124 -3.13907 -0.00000 0.00000 -0.00000 -0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000322 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-6.758808D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963054 7.943648 6.660935 2 9 0 -2.017632 10.800371 2.891129 3 9 0 2.343930 9.541040 -0.062673 4 8 0 1.107469 8.410677 4.434445 5 7 0 1.136143 11.165378 5.059636 6 7 0 2.178844 10.894584 5.869992 7 7 0 2.712412 12.542381 4.419284 8 7 0 -0.481841 7.355695 6.489841 9 7 0 3.710801 4.230026 12.044741 10 6 0 3.096925 11.744513 5.450741 11 6 0 1.473341 12.143692 4.199517 12 6 0 -0.086403 10.390978 5.135926 13 6 0 -0.045357 9.171870 4.179309 14 6 0 -1.329323 8.305112 4.363562 15 6 0 -1.300529 7.076316 3.444782 16 6 0 -1.461617 7.858341 5.796293 17 6 0 -2.194845 7.254270 8.033335 18 6 0 -0.875560 7.013304 7.768700 19 6 0 2.937363 4.702981 11.324597 20 6 0 0.107871 6.426484 8.697197 21 6 0 -0.142384 6.376811 10.074662 22 6 0 0.779898 5.809686 10.939793 23 6 0 1.975703 5.289842 10.430397 24 6 0 2.242065 5.342098 9.058060 25 6 0 1.310278 5.908299 8.200764 26 6 0 0.057528 9.665803 2.741240 27 6 0 1.171734 9.358335 1.961517 28 6 0 1.260269 9.850206 0.668265 29 6 0 0.278754 10.647977 0.102636 30 6 0 -0.837670 10.960973 0.871637 31 6 0 -0.925921 10.468051 2.162613 32 1 0 4.074874 11.795159 5.907744 33 1 0 0.791951 12.527178 3.452293 34 1 0 0.984176 7.984370 5.301532 35 1 0 -2.195670 8.924069 4.116263 36 1 0 -2.751497 7.048869 8.935538 37 1 0 -1.056063 6.799265 10.478828 38 1 0 0.585261 5.774303 12.005620 39 1 0 3.171122 4.938397 8.671753 40 1 0 1.505846 5.946559 7.135434 41 1 0 1.964094 8.743476 2.368314 42 1 0 0.391091 11.011749 -0.911544 43 1 0 -1.638650 11.580999 0.486649 44 1 0 -0.933321 11.037685 4.900439 45 1 0 -0.173322 10.049985 6.169142 46 1 0 -0.411205 6.478186 3.653663 47 1 0 -2.187140 6.460165 3.608846 48 1 0 -1.280099 7.382855 2.396572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823497 0.000000 3 F 8.713360 5.416095 0.000000 4 O 4.663102 4.225958 4.799024 0.000000 5 N 5.454092 3.844729 5.507746 2.824901 0.000000 6 N 5.981030 5.147126 6.087351 3.062423 1.348047 7 N 7.640960 5.267178 5.406641 4.432500 2.188793 8 N 2.555656 5.212981 7.462985 2.804200 4.379160 9 N 9.344340 12.640134 13.291527 9.064865 10.174461 10 C 7.254963 5.796697 5.984983 4.013135 2.081592 11 C 6.586391 3.962736 5.069318 3.758252 1.345587 12 C 4.073106 2.989374 5.801236 2.416402 1.449184 13 C 4.022431 2.863790 4.882560 1.404819 2.478909 14 C 2.842122 2.977943 5.883184 2.440107 3.839813 15 C 3.722887 3.832670 5.626649 2.925475 5.026485 16 C 1.734703 4.171890 7.186177 2.959714 4.269369 17 C 1.717227 6.248881 9.559034 5.019418 5.935919 18 C 2.539747 6.279880 8.836569 4.123385 5.350298 19 C 8.189419 11.526210 12.386642 8.035528 9.179145 20 C 3.984812 7.573578 9.562204 4.807002 6.061874 21 C 4.697307 8.642198 10.906863 6.124605 7.050922 22 C 6.072240 9.874922 11.722775 7.013701 7.961569 23 C 6.755949 10.156437 11.327523 6.815047 8.004489 24 C 6.293452 9.271936 10.041377 5.664035 7.149899 25 C 4.977458 7.949816 9.085683 4.526387 6.126491 26 C 5.239632 2.369810 3.620101 2.354711 2.964303 27 C 6.417346 3.621561 2.346225 2.649068 3.586783 28 C 7.575190 4.072907 1.343196 4.034812 4.585763 29 C 7.799615 3.615564 2.348955 4.945387 5.057140 30 C 6.865674 2.344451 3.607177 4.793869 4.634335 31 C 5.545937 1.353885 4.062410 3.678136 3.623688 32 H 8.058155 6.870821 6.612344 4.736119 3.122827 33 H 6.738264 3.345224 4.866276 4.243791 2.134601 34 H 4.174956 4.769774 5.748638 0.974051 3.193809 35 H 2.832924 2.247924 6.200977 3.357906 4.124851 36 H 2.453406 7.151727 10.636827 6.083253 6.861633 37 H 4.418431 8.631723 11.410544 6.619069 7.296324 38 H 6.772168 10.728949 12.764205 8.034043 8.809872 39 H 7.120607 9.731470 9.907510 5.854072 7.480897 40 H 4.917782 7.347688 8.089216 3.677760 5.628649 41 H 6.583548 4.512016 2.586519 2.261296 3.714071 42 H 8.832098 4.506323 2.587884 5.988186 6.019443 43 H 7.287398 2.556273 4.508229 5.759966 5.365112 44 H 4.097832 2.295511 6.132927 3.359039 2.079502 45 H 3.530032 3.835352 6.740259 2.708676 2.046901 46 H 4.207516 4.673688 5.548243 2.578858 5.132330 47 H 3.481093 4.402413 6.595638 3.916702 5.940373 48 H 4.618617 3.531000 4.882543 3.303002 5.218967 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470703 6.433675 0.000000 9 N 9.213618 11.324294 7.629218 0.000000 10 C 1.319479 1.359539 5.757518 10.016247 0.000000 11 C 2.201929 1.320056 5.656256 11.365732 2.088284 12 C 2.433889 3.602149 3.346998 10.005389 3.473434 13 C 3.282258 4.361562 2.971122 10.019758 4.255463 14 C 4.613234 5.856038 2.478040 10.050358 5.709913 15 C 5.706737 6.850637 3.165546 10.352491 6.719638 16 C 4.741008 6.423310 1.301393 8.886039 6.000170 17 C 6.087782 8.068870 2.308039 7.753327 7.405059 18 C 5.291389 7.393431 1.381205 6.860457 6.598325 19 C 8.286375 10.449409 6.488660 1.157800 9.171195 20 C 5.678551 7.904959 2.466499 5.386240 6.910525 21 C 6.593757 8.840103 3.731540 4.830831 7.790122 22 C 7.315471 9.569787 4.876905 3.508052 8.409546 23 C 7.228533 9.448574 5.082839 2.596128 8.229027 24 C 6.402958 8.578086 4.250881 3.509152 7.398274 25 C 5.572248 7.763802 2.869478 4.832729 6.694485 26 C 3.974792 4.258984 4.436161 11.377575 4.571691 27 C 4.318623 4.307256 5.220210 11.593870 4.644877 28 C 5.384465 4.840110 6.568734 12.923457 5.462030 29 C 6.077298 5.305177 7.225926 13.985096 6.143834 30 C 5.838435 5.262104 6.684973 13.814214 6.087953 31 C 4.854498 4.757402 5.348725 12.572533 5.350180 32 H 2.099379 2.151779 6.388374 9.748155 1.080648 33 H 3.230186 2.150226 6.131352 12.296040 3.149486 34 H 3.196830 4.953850 1.989099 8.185381 4.315628 35 H 5.108313 6.105184 3.321276 10.944459 6.143882 36 H 6.963861 8.968251 3.350659 7.705473 8.270243 37 H 6.962587 9.159851 4.068337 5.637026 8.184402 38 H 8.148786 10.386729 5.836380 3.486448 9.215112 39 H 6.656624 8.724361 4.893691 3.488566 7.530182 40 H 5.151429 7.234511 2.520586 5.648859 6.243877 41 H 4.115232 4.381568 4.989540 10.819217 4.448695 42 H 7.014201 6.012412 8.301158 14.995918 6.952492 43 H 6.635119 5.943199 7.431669 14.705200 6.862551 44 H 3.262833 3.973285 4.035726 10.906564 4.128598 45 H 2.517046 4.195414 2.730793 9.136793 3.752604 46 H 5.578982 6.864228 2.969666 9.615370 6.578044 47 H 6.621077 7.852119 3.465566 10.532025 7.696639 48 H 6.030023 6.830243 4.170468 11.310906 6.892775 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337451 1.550169 0.000000 14 C 4.755684 2.547986 1.560060 0.000000 15 C 5.826000 3.914212 2.550751 1.534577 0.000000 16 C 5.433958 2.956610 2.519085 1.506594 2.483368 17 C 7.215275 4.762293 4.811549 3.914158 4.678277 18 C 6.676622 4.354646 4.269937 3.670100 4.345208 19 C 10.405494 8.932867 8.939951 8.923899 9.256561 20 C 7.401358 5.332692 5.288850 4.937122 5.476653 21 C 8.389566 6.364573 6.525102 6.143602 6.766529 22 C 9.275333 7.444701 7.595358 7.343213 7.880844 23 C 9.276394 7.635790 7.630918 7.538007 7.919848 24 C 8.393930 6.804123 6.610723 6.600954 6.860493 25 C 7.410580 5.606992 5.353572 5.237970 5.549769 26 C 3.204845 2.506215 1.524007 2.531158 3.007447 27 C 3.585781 3.567370 2.536667 3.624139 3.676924 28 C 4.216067 4.697441 3.806866 4.769541 4.686278 29 C 4.522017 5.053058 4.347782 5.121564 5.140121 30 C 4.220709 4.367317 3.843091 4.414619 4.682508 31 C 3.565559 3.090521 2.553927 3.112107 3.645292 32 H 3.131690 4.459109 5.181258 6.615910 7.564959 33 H 1.081526 2.858230 3.533799 4.812074 5.838701 34 H 4.330551 2.639190 1.931185 2.516931 3.080902 35 H 4.882063 2.764153 2.165462 1.093078 2.160175 36 H 8.138573 5.719219 5.869586 4.950120 5.679301 37 H 8.624994 6.510548 6.806961 6.303866 7.043743 38 H 10.114002 8.304066 8.555249 8.274762 8.862245 39 H 8.648678 7.269400 6.960609 7.081617 7.203303 40 H 6.857487 5.127002 4.641932 4.613484 4.772106 41 H 3.893021 3.818177 2.738816 3.875535 3.820467 42 H 5.345606 6.097971 5.430693 6.173528 6.109565 43 H 4.877141 5.043947 4.688094 5.085034 5.399727 44 H 2.739811 1.091309 2.188555 2.812829 4.236298 45 H 3.312782 1.091497 2.178737 2.764243 4.187534 46 H 5.995618 4.196730 2.768769 2.164384 1.091919 47 H 6.786051 4.711301 3.502286 2.170086 1.092080 48 H 5.787712 4.240021 2.811284 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737536 6.609163 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715904 3.024822 2.502026 3.721409 1.400894 22 C 5.973020 4.402660 3.774264 2.455102 2.421011 23 C 6.315637 5.195994 4.264347 1.438329 2.790113 24 C 5.539663 4.938890 3.764966 2.455422 2.420930 25 C 4.155424 3.758398 2.487087 3.722705 1.400266 26 C 3.861097 6.236581 5.760360 10.324586 6.780055 27 C 4.887742 7.254509 6.588926 10.604576 7.422731 28 C 6.137822 8.539376 7.938888 11.952572 8.804183 29 C 6.574853 8.973958 8.562232 12.974729 9.576883 30 C 5.853877 8.177499 7.947012 12.754518 9.093681 31 C 4.505683 6.812043 6.585288 11.493604 7.752663 32 H 6.794386 8.027900 7.129943 8.996400 7.234697 33 H 5.689547 7.596740 7.198248 11.304602 8.074371 34 H 2.498515 4.254641 3.238596 7.131604 3.837378 35 H 2.120639 4.258131 4.328280 9.804371 5.703436 36 H 3.489110 1.079825 2.209506 6.601055 2.936010 37 H 4.817909 2.735743 2.724553 4.588810 2.160535 38 H 6.862119 5.069353 4.649798 2.672808 3.405716 39 H 6.185194 5.879154 4.636419 2.673509 3.405666 40 H 3.775454 4.026344 2.685156 4.598349 2.150295 41 H 4.926459 7.183799 6.342026 9.873594 6.990621 42 H 7.640130 10.040745 9.640466 14.000257 10.650482 43 H 6.487052 8.716788 8.629855 13.627477 9.850506 44 H 3.345127 5.071559 4.942256 9.817356 6.063220 45 H 2.569440 3.921453 3.503306 8.052672 4.427177 46 H 2.756639 4.792202 4.175584 8.556137 5.070439 47 H 2.695590 4.495193 4.396656 9.427674 5.582072 48 H 3.437607 5.711952 5.399998 10.231244 6.522192 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428475 1.398923 0.000000 25 C 2.416863 2.791650 2.407601 1.387000 0.000000 26 C 8.039684 9.088879 9.052710 7.960455 6.744970 27 C 8.742969 9.662084 9.429789 8.224153 7.130928 28 C 10.124832 11.048115 10.798517 9.574739 8.501745 29 C 10.856405 11.878728 11.758056 10.592760 9.439718 30 C 10.305030 11.424537 11.465020 10.395867 9.157473 31 C 8.941627 10.082116 10.177893 9.157441 7.889942 32 H 8.031624 8.485533 8.196344 7.411186 6.896090 33 H 9.086021 10.059200 10.122956 9.227830 8.162488 34 H 5.161023 6.046567 5.877828 4.761869 3.580777 35 H 6.797575 8.069321 8.395013 7.546215 6.170064 36 H 2.925190 4.245393 5.260723 5.278612 4.282384 37 H 1.084724 2.136002 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875115 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392466 2.145666 1.083807 41 H 8.332236 9.136722 8.770684 7.509950 6.517912 42 H 11.935827 12.948622 12.801985 11.617403 10.484477 43 H 11.011466 12.183006 12.309359 11.289505 10.019145 44 H 7.008703 8.169510 8.490027 7.733602 6.498960 45 H 5.361553 6.453516 6.740590 6.028610 4.845835 46 H 6.427423 7.413049 7.282418 6.126830 4.895344 47 H 6.781943 7.935314 8.076662 7.110687 5.798465 48 H 7.826851 8.927770 8.917584 7.806777 6.524800 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540755 5.471657 6.257553 7.030350 7.084584 33 H 3.038493 3.522530 3.890541 3.874915 3.430518 34 H 3.200154 3.616442 5.002472 5.883956 5.639437 35 H 2.741853 4.021309 4.968897 5.020342 4.064572 36 H 7.287543 8.328405 9.606745 10.007805 9.164813 37 H 8.326307 9.168233 10.531893 11.147183 10.472136 38 H 10.062356 10.680507 12.066658 12.865756 12.364945 39 H 8.198404 8.280137 9.582956 10.695553 10.638781 40 H 5.936274 6.206550 7.557979 8.548060 8.358922 41 H 2.150525 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166664 1.083613 44 H 2.743351 3.986067 4.912559 4.963860 4.030667 45 H 3.457079 4.471203 5.688123 6.112648 5.416163 46 H 3.348602 3.696527 4.803847 5.520236 5.293102 47 H 4.008415 4.732348 5.658977 5.992655 5.437891 48 H 2.668313 3.178565 3.940601 4.284062 3.914601 31 32 33 34 35 31 C 0.000000 32 H 6.387109 0.000000 33 H 2.975629 4.164453 0.000000 34 H 4.435081 4.943887 4.908537 0.000000 35 H 2.795155 7.125467 4.727487 3.521266 0.000000 36 H 7.803591 8.848398 8.522551 5.294943 5.201031 37 H 9.090454 8.495898 9.251829 5.689591 6.804096 38 H 11.009075 9.252686 10.899700 7.070243 8.938487 39 H 9.472683 7.447933 9.512771 5.041734 8.089532 40 H 7.147470 6.504864 7.574941 2.790701 5.628692 41 H 3.371744 5.127936 4.106742 3.184375 4.515703 42 H 3.388299 7.790165 4.636840 6.936791 6.027320 43 H 2.134360 7.878990 3.949446 6.557290 4.532510 44 H 2.796466 5.164344 2.700423 3.627726 2.583762 45 H 4.097982 4.600122 3.801251 2.521768 3.093847 46 H 4.290360 7.312728 6.170774 2.632708 3.062786 47 H 4.443581 8.541657 6.760780 3.904565 2.515624 48 H 3.114260 7.776406 5.645530 3.731964 2.484140 36 37 38 39 40 36 H 0.000000 37 H 2.306197 0.000000 38 H 4.709977 2.464870 0.000000 39 H 6.292940 4.959581 4.301173 0.000000 40 H 4.751887 4.297530 4.959422 2.479881 0.000000 41 H 8.260564 8.870273 10.178155 7.461158 5.546005 42 H 11.070018 12.230284 13.939931 11.681342 9.573541 43 H 9.652065 11.092701 13.090080 11.586803 9.265048 44 H 5.958057 7.006975 8.971783 8.262601 6.071598 45 H 4.827694 5.469900 7.274708 6.601265 4.537778 46 H 5.805243 6.863075 8.440591 6.354938 4.010042 47 H 5.388758 6.970722 8.869184 7.527269 5.132130 48 H 6.710785 8.106395 9.919719 8.072586 5.681659 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957012 2.529592 0.000000 44 H 4.479962 5.961030 4.502690 0.000000 45 H 4.552121 7.167961 6.064810 1.778415 0.000000 46 H 3.525012 6.483671 6.129870 4.755637 4.375154 47 H 4.897466 6.913618 6.022615 4.918735 4.847410 48 H 3.518078 5.187039 4.626097 4.443803 4.750877 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361366 0.0722605 0.0650453 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9203129465 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000018 0.000026 -0.000028 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1106 588. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1896. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2254 854. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 A.U. after 4 cycles NFock= 4 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 -0.000000193 -0.000003320 -0.000001410 2 9 -0.000001108 -0.000001366 -0.000000340 3 9 0.000001175 0.000003494 0.000001239 4 8 0.000000409 0.000001290 -0.000000015 5 7 -0.000001885 0.000000296 0.000001237 6 7 -0.000002559 0.000001567 0.000001234 7 7 -0.000003103 0.000002089 0.000001796 8 7 0.000000518 -0.000000966 -0.000000448 9 7 0.000001135 0.000001236 0.000000210 10 6 -0.000003205 0.000002881 0.000002350 11 6 -0.000002916 0.000001908 0.000001813 12 6 -0.000001533 0.000000055 0.000000459 13 6 0.000000065 -0.000000489 0.000000083 14 6 0.000000813 -0.000001040 -0.000000772 15 6 0.000002032 -0.000000930 -0.000001153 16 6 0.000000816 -0.000002063 -0.000000902 17 6 0.000000246 -0.000003181 -0.000001402 18 6 0.000000402 -0.000001758 -0.000001025 19 6 0.000001137 0.000000731 -0.000000183 20 6 0.000000568 -0.000001072 -0.000000779 21 6 0.000000088 -0.000001814 -0.000000766 22 6 0.000000100 -0.000001111 -0.000000683 23 6 0.000001050 -0.000000005 -0.000000241 24 6 0.000001427 0.000000731 0.000000010 25 6 0.000001233 0.000000175 -0.000000345 26 6 0.000000124 0.000000452 0.000000186 27 6 0.000000638 0.000001746 0.000000625 28 6 0.000001009 0.000002173 0.000000529 29 6 0.000000285 0.000001487 0.000000624 30 6 -0.000000376 0.000000254 0.000000288 31 6 -0.000000420 -0.000000150 -0.000000141 32 1 -0.000003194 0.000003283 0.000002458 33 1 -0.000002903 0.000000987 0.000001247 34 1 0.000000369 0.000000622 0.000000143 35 1 0.000000249 -0.000001844 -0.000000946 36 1 -0.000000130 -0.000003787 -0.000001728 37 1 -0.000000495 -0.000002766 -0.000001069 38 1 -0.000000193 -0.000001684 -0.000000654 39 1 0.000001978 0.000001709 0.000000142 40 1 0.000001725 0.000000589 -0.000000234 41 1 0.000001074 0.000002377 0.000000765 42 1 0.000000359 0.000001879 0.000000731 43 1 -0.000000743 -0.000000387 0.000000067 44 1 -0.000002121 -0.000001028 0.000000279 45 1 -0.000001629 -0.000000683 0.000000215 46 1 0.000002698 -0.000000154 -0.000000840 47 1 0.000002678 -0.000001803 -0.000001641 48 1 0.000002307 -0.000000613 -0.000001013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003787 RMS 0.000001452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000449 RMS 0.000000090 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= -1.64D-11 DEPred=-6.76D-11 R= 2.42D-01 Trust test= 2.42D-01 RLast= 1.63D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04585 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-1.23763759D-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= 2.21330457D-03 Quartic linear search produced a step of -0.44584. Iteration 1 RMS(Cart)= 0.00002384 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 0.00000 0.00000 3.27811 R2 3.24509 -0.00000 -0.00000 0.00000 -0.00000 3.24509 R3 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R4 2.53827 -0.00000 -0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 -0.00000 -0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 0.00000 0.00000 -0.00000 0.00000 1.84069 R7 2.54744 -0.00000 -0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 0.00000 0.00000 0.00000 0.00000 2.54279 R9 2.73856 -0.00000 -0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 -0.00000 0.00000 0.00000 0.00000 2.49345 R11 2.56916 -0.00000 -0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 -0.00000 -0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 -0.00000 -0.00000 -0.00000 -0.00000 2.45928 R14 2.61010 -0.00000 0.00000 0.00000 0.00000 2.61010 R15 2.18792 -0.00000 0.00000 -0.00000 -0.00000 2.18792 R16 2.04213 -0.00000 -0.00000 -0.00000 -0.00000 2.04213 R17 2.04379 0.00000 0.00000 0.00000 0.00000 2.04379 R18 2.92940 0.00000 0.00000 0.00000 0.00000 2.92940 R19 2.06227 0.00000 -0.00000 0.00000 -0.00000 2.06227 R20 2.06263 -0.00000 -0.00000 0.00000 -0.00000 2.06263 R21 2.94809 -0.00000 -0.00000 -0.00000 -0.00000 2.94808 R22 2.87996 0.00000 0.00000 0.00000 0.00000 2.87996 R23 2.89993 0.00000 0.00000 0.00000 0.00000 2.89993 R24 2.84705 0.00000 0.00000 0.00000 0.00000 2.84705 R25 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 R26 2.06343 0.00000 0.00000 0.00000 0.00000 2.06343 R27 2.06373 -0.00000 0.00000 -0.00000 -0.00000 2.06373 R28 2.06416 0.00000 -0.00000 0.00000 -0.00000 2.06416 R29 2.58320 -0.00000 -0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 -0.00000 -0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 -0.00000 -0.00000 0.00000 -0.00000 2.78605 R32 2.71805 -0.00000 -0.00000 0.00000 -0.00000 2.71805 R33 2.64731 0.00000 0.00000 0.00000 0.00000 2.64731 R34 2.64612 0.00000 -0.00000 -0.00000 -0.00000 2.64612 R35 2.61895 -0.00000 -0.00000 -0.00000 -0.00000 2.61895 R36 2.04983 -0.00000 -0.00000 -0.00000 -0.00000 2.04983 R37 2.64540 0.00000 0.00000 0.00000 0.00000 2.64540 R38 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R39 2.64358 -0.00000 -0.00000 0.00000 -0.00000 2.64358 R40 2.62105 0.00000 0.00000 0.00000 0.00000 2.62105 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63477 0.00000 -0.00000 0.00000 -0.00000 2.63477 R44 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R45 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R46 2.04525 0.00000 -0.00000 0.00000 0.00000 2.04525 R47 2.61831 -0.00000 -0.00000 0.00000 -0.00000 2.61831 R48 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R49 2.04712 0.00000 0.00000 -0.00000 0.00000 2.04712 R50 2.61670 -0.00000 -0.00000 -0.00000 -0.00000 2.61669 R51 2.04773 -0.00000 -0.00000 -0.00000 -0.00000 2.04773 A1 1.56221 -0.00000 -0.00000 0.00000 -0.00000 1.56221 A2 1.87019 -0.00000 -0.00000 -0.00000 -0.00000 1.87019 A3 1.91396 0.00000 0.00000 -0.00000 0.00000 1.91396 A4 2.11010 0.00000 0.00000 0.00000 0.00000 2.11010 A5 2.25696 -0.00000 -0.00000 -0.00000 -0.00000 2.25696 A6 1.79034 -0.00000 -0.00000 -0.00000 -0.00000 1.79034 A7 1.78701 -0.00000 0.00000 0.00000 0.00000 1.78701 A8 1.95473 0.00000 0.00000 0.00000 0.00000 1.95474 A9 2.00678 0.00000 -0.00000 0.00000 0.00000 2.00678 A10 2.12408 -0.00000 -0.00000 -0.00000 -0.00000 2.12408 A11 2.15231 -0.00000 0.00000 0.00000 0.00000 2.15231 A12 1.92665 -0.00000 -0.00000 -0.00000 -0.00000 1.92665 A13 2.14307 0.00000 -0.00000 -0.00000 -0.00000 2.14307 A14 2.21343 0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94488 -0.00000 0.00000 0.00000 0.00000 1.94488 A16 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A17 1.85871 -0.00000 -0.00000 0.00000 -0.00000 1.85871 A18 1.93203 0.00000 0.00000 -0.00000 0.00000 1.93203 A19 1.91832 -0.00000 -0.00000 0.00000 -0.00000 1.91832 A20 1.90455 -0.00000 0.00000 -0.00000 0.00000 1.90455 A21 1.91323 0.00000 0.00000 0.00000 0.00000 1.91323 A22 1.93146 -0.00000 0.00000 0.00000 0.00000 1.93146 A23 1.86668 -0.00000 -0.00000 -0.00000 -0.00000 1.86668 A24 1.92012 -0.00000 -0.00000 -0.00000 -0.00000 1.92012 A25 1.90626 0.00000 0.00000 -0.00000 0.00000 1.90626 A26 1.92525 0.00000 0.00000 0.00000 0.00000 1.92525 A27 1.93770 -0.00000 0.00000 0.00000 0.00000 1.93770 A28 1.92767 0.00000 0.00000 0.00000 0.00000 1.92767 A29 1.88702 -0.00000 -0.00000 -0.00000 -0.00000 1.88702 A30 1.91087 -0.00000 -0.00000 -0.00000 -0.00000 1.91087 A31 1.91011 0.00000 -0.00000 0.00000 0.00000 1.91011 A32 1.88964 -0.00000 -0.00000 0.00000 -0.00000 1.88964 A33 1.91705 -0.00000 -0.00000 -0.00000 -0.00000 1.91705 A34 1.92474 0.00000 0.00000 0.00000 0.00000 1.92474 A35 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A36 1.90015 0.00000 0.00000 0.00000 0.00000 1.90015 A37 1.89871 0.00000 0.00000 -0.00000 0.00000 1.89871 A38 1.89408 -0.00000 -0.00000 0.00000 -0.00000 1.89408 A39 1.98777 -0.00000 -0.00000 -0.00000 -0.00000 1.98777 A40 2.13580 -0.00000 -0.00000 0.00000 -0.00000 2.13580 A41 2.15943 0.00000 0.00000 -0.00000 0.00000 2.15943 A42 1.92602 0.00000 0.00000 -0.00000 0.00000 1.92602 A43 2.11004 -0.00000 -0.00000 0.00000 -0.00000 2.11004 A44 2.24687 0.00000 0.00000 0.00000 0.00000 2.24687 A45 1.99397 0.00000 -0.00000 0.00000 -0.00000 1.99397 A46 2.08477 0.00000 0.00000 -0.00000 0.00000 2.08477 A47 2.20435 -0.00000 0.00000 0.00000 0.00000 2.20435 A48 2.11087 -0.00000 -0.00000 0.00000 -0.00000 2.11087 A49 2.09071 0.00000 0.00000 -0.00000 0.00000 2.09072 A50 2.08160 -0.00000 -0.00000 -0.00000 -0.00000 2.08159 A51 2.10532 0.00000 0.00000 0.00000 0.00000 2.10532 A52 2.09789 0.00000 0.00000 -0.00000 0.00000 2.09789 A53 2.07982 -0.00000 -0.00000 0.00000 -0.00000 2.07982 A54 2.08665 0.00000 0.00000 0.00000 0.00000 2.08665 A55 2.10323 0.00000 -0.00000 0.00000 0.00000 2.10323 A56 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A57 2.09026 -0.00000 -0.00000 0.00000 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0.00000 3.14050 D119 -3.14066 -0.00000 -0.00000 0.00000 0.00000 -3.14066 D120 -0.00021 -0.00000 -0.00000 0.00000 0.00000 -0.00021 D121 3.13044 -0.00000 0.00000 -0.00000 -0.00000 3.13044 D122 0.00140 0.00000 0.00000 -0.00000 0.00000 0.00140 D123 -0.01003 -0.00000 -0.00000 -0.00000 -0.00000 -0.01003 D124 -3.13907 0.00000 0.00000 0.00000 0.00000 -3.13907 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 0.000024 0.000004 NO Predicted change in Energy=-2.610736D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963065 7.943618 6.660928 2 9 0 -2.017623 10.800386 2.891137 3 9 0 2.343921 9.541026 -0.062678 4 8 0 1.107463 8.410663 4.434439 5 7 0 1.136158 11.165367 5.059633 6 7 0 2.178861 10.894570 5.869984 7 7 0 2.712425 12.542370 4.419277 8 7 0 -0.481843 7.355702 6.489844 9 7 0 3.710808 4.230057 12.044753 10 6 0 3.096941 11.744500 5.450731 11 6 0 1.473352 12.143685 4.199517 12 6 0 -0.086391 10.390972 5.135929 13 6 0 -0.045357 9.171865 4.179309 14 6 0 -1.329330 8.305119 4.363564 15 6 0 -1.300552 7.076327 3.444778 16 6 0 -1.461622 7.858340 5.796294 17 6 0 -2.194854 7.254241 8.033327 18 6 0 -0.875564 7.013296 7.768698 19 6 0 2.937370 4.703007 11.324606 20 6 0 0.107869 6.426485 8.697198 21 6 0 -0.142401 6.376783 10.074659 22 6 0 0.779883 5.809667 10.939792 23 6 0 1.975708 5.289859 10.430402 24 6 0 2.242085 5.342144 9.058070 25 6 0 1.310295 5.908336 8.200771 26 6 0 0.057527 9.665801 2.741240 27 6 0 1.171728 9.358325 1.961514 28 6 0 1.260265 9.850199 0.668263 29 6 0 0.278755 10.647980 0.102638 30 6 0 -0.837665 10.960983 0.871642 31 6 0 -0.925917 10.468058 2.162618 32 1 0 4.074892 11.795144 5.907729 33 1 0 0.791960 12.527173 3.452296 34 1 0 0.984169 7.984359 5.301527 35 1 0 -2.195671 8.924086 4.116274 36 1 0 -2.751509 7.048828 8.935525 37 1 0 -1.056095 6.799208 10.478820 38 1 0 0.585234 5.774261 12.005616 39 1 0 3.171157 4.938471 8.671768 40 1 0 1.505876 5.946617 7.135445 41 1 0 1.964084 8.743459 2.368308 42 1 0 0.391092 11.011753 -0.911541 43 1 0 -1.638641 11.581016 0.486658 44 1 0 -0.933308 11.037683 4.900449 45 1 0 -0.173303 10.049977 6.169145 46 1 0 -0.411229 6.478191 3.653646 47 1 0 -2.187165 6.460180 3.608848 48 1 0 -1.280132 7.382872 2.396568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823516 0.000000 3 F 8.713363 5.416095 0.000000 4 O 4.663108 4.225958 4.799022 0.000000 5 N 5.454121 3.844726 5.507744 2.824904 0.000000 6 N 5.981063 5.147123 6.087348 3.062430 1.348047 7 N 7.640989 5.267170 5.406643 4.432510 2.188793 8 N 2.555656 5.212980 7.462984 2.804197 4.379152 9 N 9.344340 12.640128 13.291526 9.064863 10.174441 10 C 7.254995 5.796692 5.984983 4.013146 2.081592 11 C 6.586418 3.962728 5.069322 3.758260 1.345588 12 C 4.073133 2.989376 5.801236 2.416402 1.449184 13 C 4.022442 2.863792 4.882559 1.404818 2.478910 14 C 2.842121 2.977944 5.883184 2.440107 3.839812 15 C 3.722870 3.832666 5.626648 2.925478 5.026486 16 C 1.734703 4.171895 7.186177 2.959714 4.269374 17 C 1.717227 6.248894 9.559036 5.019422 5.935941 18 C 2.539747 6.279885 8.836569 4.123386 5.350304 19 C 8.189419 11.526204 12.386640 8.035525 9.179126 20 C 3.984812 7.573577 9.562203 4.807001 6.061869 21 C 4.697305 8.642205 10.906871 6.124615 7.050939 22 C 6.072239 9.874926 11.722781 7.013708 7.961578 23 C 6.755950 10.156432 11.327521 6.815045 8.004474 24 C 6.293453 9.271925 10.041366 5.664021 7.149861 25 C 4.977459 7.949806 9.085671 4.526371 6.126455 26 C 5.239641 2.369810 3.620101 2.354711 2.964302 27 C 6.417352 3.621561 2.346225 2.649067 3.586782 28 C 7.575196 4.072907 1.343195 4.034811 4.585760 29 C 7.799624 3.615565 2.348954 4.945386 5.057136 30 C 6.865686 2.344451 3.607177 4.793869 4.634330 31 C 5.545950 1.353885 4.062410 3.678136 3.623684 32 H 8.058189 6.870816 6.612343 4.736131 3.122827 33 H 6.738287 3.345212 4.866282 4.243796 2.134601 34 H 4.174960 4.769774 5.748637 0.974052 3.193810 35 H 2.832926 2.247925 6.200980 3.357905 4.124846 36 H 2.453406 7.151742 10.636829 6.083259 6.861661 37 H 4.418429 8.631738 11.410559 6.619087 7.296363 38 H 6.772166 10.728958 12.764217 8.034056 8.809893 39 H 7.120609 9.731453 9.907491 5.854050 7.480840 40 H 4.917786 7.347671 8.089194 3.677728 5.628591 41 H 6.583550 4.512016 2.586519 2.261295 3.714072 42 H 8.832107 4.506323 2.587884 5.988185 6.019438 43 H 7.287412 2.556273 4.508229 5.759966 5.365107 44 H 4.097857 2.295514 6.132931 3.359039 2.079502 45 H 3.530066 3.835357 6.740257 2.708674 2.046900 46 H 4.207503 4.673681 5.548232 2.578858 5.132331 47 H 3.481063 4.402413 6.595639 3.916702 5.940373 48 H 4.618600 3.530991 4.882549 3.303011 5.218969 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470700 6.433671 0.000000 9 N 9.213597 11.324275 7.629220 0.000000 10 C 1.319479 1.359539 5.757517 10.016227 0.000000 11 C 2.201929 1.320056 5.656250 11.365714 2.088283 12 C 2.433889 3.602149 3.346988 10.005370 3.473434 13 C 3.282261 4.361566 2.971118 10.019753 4.255467 14 C 4.613238 5.856039 2.478042 10.050362 5.709917 15 C 5.706744 6.850640 3.165559 10.352515 6.719646 16 C 4.741017 6.423316 1.301393 8.886040 6.000179 17 C 6.087810 8.068895 2.308038 7.753327 7.405088 18 C 5.291400 7.393440 1.381205 6.860457 6.598337 19 C 8.286356 10.449392 6.488662 1.157800 9.171178 20 C 5.678551 7.904959 2.466499 5.386240 6.910527 21 C 6.593782 8.840127 3.731541 4.830830 7.790150 22 C 7.315486 9.569803 4.876906 3.508051 8.409565 23 C 7.228518 9.448561 5.082840 2.596128 8.229015 24 C 6.402916 8.578047 4.250881 3.509153 7.398232 25 C 5.572208 7.763767 2.869477 4.832730 6.694448 26 C 3.974792 4.258984 4.436159 11.377571 4.571692 27 C 4.318622 4.307260 5.220208 11.593868 4.644880 28 C 5.384462 4.840110 6.568733 12.923455 5.462029 29 C 6.077293 5.305171 7.225926 13.985093 6.143828 30 C 5.838430 5.262095 6.684972 13.814209 6.087946 31 C 4.854495 4.757396 5.348724 12.572528 5.350176 32 H 2.099379 2.151779 6.388375 9.748136 1.080648 33 H 3.230186 2.150226 6.131344 12.296021 3.149486 34 H 3.196836 4.953857 1.989095 8.185380 4.315637 35 H 5.108311 6.105179 3.321275 10.944459 6.143880 36 H 6.963895 8.968283 3.350659 7.705473 8.270278 37 H 6.962637 9.159898 4.068339 5.637024 8.184455 38 H 8.148816 10.386760 5.836382 3.486446 9.215147 39 H 6.656557 8.724299 4.893690 3.488568 7.530114 40 H 5.151363 7.234451 2.520585 5.648860 6.243812 41 H 4.115233 4.381577 4.989538 10.819216 4.448702 42 H 7.014195 6.012404 8.301158 14.995915 6.952485 43 H 6.635113 5.943187 7.431669 14.705195 6.862542 44 H 3.262832 3.973284 4.035713 10.906542 4.128596 45 H 2.517045 4.195414 2.730780 9.136769 3.752603 46 H 5.578989 6.864232 2.969685 9.615403 6.578053 47 H 6.621083 7.852122 3.465577 10.532048 7.696645 48 H 6.030031 6.830248 4.170481 11.310932 6.892785 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337454 1.550170 0.000000 14 C 4.755683 2.547985 1.560059 0.000000 15 C 5.826001 3.914211 2.550751 1.534577 0.000000 16 C 5.433963 2.956614 2.519086 1.506595 2.483368 17 C 7.215296 4.762311 4.811556 3.914158 4.678270 18 C 6.676627 4.354648 4.269939 3.670102 4.345213 19 C 10.405476 8.932849 8.939945 8.923902 9.256583 20 C 7.401355 5.332685 5.288848 4.937123 5.476665 21 C 8.389584 6.364582 6.525109 6.143605 6.766535 22 C 9.275343 7.444703 7.595362 7.343217 7.880855 23 C 9.276380 7.635774 7.630913 7.538010 7.919867 24 C 8.393894 6.804091 6.610709 6.600955 6.860519 25 C 7.410546 5.606961 5.353557 5.237971 5.549793 26 C 3.204846 2.506216 1.524008 2.531158 3.007444 27 C 3.585786 3.567371 2.536667 3.624139 3.676923 28 C 4.216069 4.697442 3.806866 4.769541 4.686276 29 C 4.522013 5.053059 4.347782 5.121565 5.140118 30 C 4.220703 4.367318 3.843092 4.414620 4.682504 31 C 3.565553 3.090522 2.553928 3.112108 3.645288 32 H 3.131690 4.459109 5.181262 6.615915 7.564970 33 H 1.081526 2.858230 3.533799 4.812070 5.838697 34 H 4.330556 2.639186 1.931183 2.516930 3.080908 35 H 4.882057 2.764148 2.165461 1.093078 2.160175 36 H 8.138599 5.719241 5.869595 4.950120 5.679290 37 H 8.625033 6.510575 6.806977 6.303870 7.043743 38 H 10.114025 8.304077 8.555258 8.274766 8.862253 39 H 8.648623 7.269356 6.960587 7.081618 7.203335 40 H 6.857432 5.126954 4.641905 4.613485 4.772139 41 H 3.893029 3.818177 2.738816 3.875534 3.820467 42 H 5.345602 6.097971 5.430693 6.173529 6.109562 43 H 4.877132 5.043948 4.688095 5.085035 5.399722 44 H 2.739810 1.091309 2.188556 2.812825 4.236295 45 H 3.312782 1.091497 2.178737 2.764244 4.187536 46 H 5.995618 4.196729 2.768766 2.164384 1.091919 47 H 6.786052 4.711300 3.502286 2.170087 1.092080 48 H 5.787714 4.240021 2.811287 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430408 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737537 6.609163 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715905 3.024819 2.502026 3.721409 1.400894 22 C 5.973021 4.402658 3.774264 2.455102 2.421011 23 C 6.315638 5.195994 4.264347 1.438329 2.790114 24 C 5.539664 4.938891 3.764966 2.455422 2.420930 25 C 4.155424 3.758400 2.487088 3.722705 1.400266 26 C 3.861099 6.236587 5.760362 10.324582 6.780054 27 C 4.887743 7.254513 6.588927 10.604573 7.422730 28 C 6.137823 8.539380 7.938889 11.952569 8.804183 29 C 6.574855 8.973964 8.562234 12.974725 9.576883 30 C 5.853880 8.177507 7.947015 12.754513 9.093681 31 C 4.505687 6.812051 6.585291 11.493599 7.752662 32 H 6.794397 8.027931 7.129957 8.996384 7.234702 33 H 5.689549 7.596757 7.198250 11.304584 8.074365 34 H 2.498514 4.254644 3.238596 7.131602 3.837376 35 H 2.120639 4.258131 4.328279 9.804370 5.703435 36 H 3.489111 1.079825 2.209506 6.601055 2.936011 37 H 4.817911 2.735739 2.724553 4.588809 2.160536 38 H 6.862120 5.069351 4.649797 2.672808 3.405717 39 H 6.185194 5.879156 4.636419 2.673509 3.405666 40 H 3.775454 4.026348 2.685158 4.598349 2.150295 41 H 4.926458 7.183800 6.342025 9.873592 6.990619 42 H 7.640132 10.040751 9.640468 14.000253 10.650482 43 H 6.487056 8.716798 8.629859 13.627472 9.850505 44 H 3.345127 5.071573 4.942254 9.817334 6.063209 45 H 2.569446 3.921477 3.503308 8.052649 4.427167 46 H 2.756642 4.792199 4.175595 8.556168 5.070458 47 H 2.695586 4.495176 4.396657 9.427695 5.582081 48 H 3.437607 5.711944 5.400004 10.231268 6.522205 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428475 1.398923 0.000000 25 C 2.416863 2.791650 2.407601 1.387000 0.000000 26 C 8.039692 9.088884 9.052707 7.960443 6.744957 27 C 8.742977 9.662091 9.429786 8.224141 7.130915 28 C 10.124840 11.048121 10.798515 9.574727 8.501733 29 C 10.856413 11.878733 11.758053 10.592749 9.439706 30 C 10.305038 11.424542 11.465017 10.395856 9.157462 31 C 8.941634 10.082120 10.177889 9.157429 7.889931 32 H 8.031656 8.485557 8.196333 7.411143 6.896053 33 H 9.086035 10.059207 10.122942 9.227796 8.162456 34 H 5.161032 6.046574 5.877827 4.761856 3.580761 35 H 6.797575 8.069320 8.395012 7.546214 6.170062 36 H 2.925186 4.245390 5.260723 5.278615 4.282387 37 H 1.084723 2.136002 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332244 9.136729 8.770682 7.509937 6.517898 42 H 11.935835 12.948627 12.801983 11.617392 10.484466 43 H 11.011473 12.183010 12.309355 11.289494 10.019135 44 H 7.008707 8.169507 8.490008 7.733570 6.498929 45 H 5.361562 6.453516 6.740570 6.028572 4.845798 46 H 6.427438 7.413069 7.282446 6.126865 4.895378 47 H 6.781941 7.935319 8.076681 7.110717 5.798493 48 H 7.826859 8.927783 8.917605 7.806804 6.524825 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540756 5.471660 6.257551 7.030343 7.084576 33 H 3.038493 3.522535 3.890545 3.874913 3.430510 34 H 3.200153 3.616441 5.002471 5.883955 5.639437 35 H 2.741853 4.021310 4.968899 5.020346 4.064574 36 H 7.287551 8.328409 9.606750 10.007812 9.164822 37 H 8.326323 9.168249 10.531909 11.147198 10.472151 38 H 10.062367 10.680519 12.066670 12.865767 12.364955 39 H 8.198384 8.280116 9.582936 10.695534 10.638762 40 H 5.936251 6.206526 7.557957 8.548041 8.358903 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166665 1.083613 44 H 2.743355 3.986071 4.912564 4.963865 4.030672 45 H 3.457080 4.471202 5.688122 6.112648 5.416165 46 H 3.348593 3.696517 4.803836 5.520224 5.293091 47 H 4.008415 4.732348 5.658979 5.992657 5.437892 48 H 2.668314 3.178570 3.940604 4.284061 3.914595 31 32 33 34 35 31 C 0.000000 32 H 6.387105 0.000000 33 H 2.975621 4.164453 0.000000 34 H 4.435081 4.943898 4.908539 0.000000 35 H 2.795156 7.125465 4.727477 3.521263 0.000000 36 H 7.803602 8.848436 8.522573 5.294947 5.201032 37 H 9.090469 8.495957 9.251861 5.689607 6.804097 38 H 11.009084 9.252727 10.899718 7.070255 8.938487 39 H 9.472665 7.447859 9.512721 5.041713 8.089530 40 H 7.147451 6.504797 7.574891 2.790667 5.628691 41 H 3.371744 5.127943 4.106750 3.184374 4.515703 42 H 3.388299 7.790156 4.636838 6.936791 6.027323 43 H 2.134360 7.878980 3.949435 6.557289 4.532513 44 H 2.796471 5.164342 2.700422 3.627722 2.583754 45 H 4.097984 4.600121 3.801250 2.521761 3.093846 46 H 4.290351 7.312740 6.170769 2.632715 3.062786 47 H 4.443581 8.541666 6.760776 3.904567 2.515628 48 H 3.114254 7.776418 5.645526 3.731974 2.484138 36 37 38 39 40 36 H 0.000000 37 H 2.306187 0.000000 38 H 4.709972 2.464870 0.000000 39 H 6.292944 4.959580 4.301173 0.000000 40 H 4.751894 4.297531 4.959422 2.479880 0.000000 41 H 8.260566 8.870288 10.178167 7.461137 5.545978 42 H 11.070024 12.230299 13.939941 11.681323 9.573522 43 H 9.652076 11.092717 13.090089 11.586785 9.265031 44 H 5.958075 7.006994 8.971788 8.262557 6.071554 45 H 4.827722 5.469929 7.274718 6.601214 4.537724 46 H 5.805237 6.863083 8.440608 6.354980 4.010085 47 H 5.388737 6.970709 8.869183 7.527308 5.132172 48 H 6.710774 8.106396 9.919729 8.072620 5.681691 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529593 0.000000 44 H 4.479965 5.961035 4.502695 0.000000 45 H 4.552118 7.167961 6.064813 1.778415 0.000000 46 H 3.525003 6.483659 6.129860 4.755633 4.375156 47 H 4.897466 6.913620 6.022617 4.918732 4.847411 48 H 3.518087 5.187037 4.626090 4.443800 4.750879 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361362 0.0722606 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9199862653 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000009 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3051. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1278 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3051. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2787 2668. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 -0.000000007 -0.000003288 -0.000001522 2 9 -0.000001044 -0.000001414 -0.000000328 3 9 0.000001344 0.000003433 0.000001125 4 8 0.000000543 0.000001064 0.000000241 5 7 -0.000002235 0.000000854 0.000001087 6 7 -0.000002388 0.000001602 0.000001478 7 7 -0.000003284 0.000002539 0.000002130 8 7 0.000000589 -0.000001129 -0.000000584 9 7 0.000001244 0.000001186 0.000000199 10 6 -0.000002921 0.000002489 0.000002082 11 6 -0.000002841 0.000001373 0.000001457 12 6 -0.000001647 -0.000000253 0.000000370 13 6 -0.000000000 0.000000015 0.000000034 14 6 0.000000660 -0.000001220 -0.000000760 15 6 0.000002183 -0.000000967 -0.000001136 16 6 0.000000511 -0.000001739 -0.000000930 17 6 0.000000209 -0.000003099 -0.000001446 18 6 0.000000456 -0.000001762 -0.000000906 19 6 0.000001000 0.000000769 -0.000000128 20 6 0.000000585 -0.000001130 -0.000000763 21 6 0.000000107 -0.000001781 -0.000000815 22 6 0.000000254 -0.000001174 -0.000000601 23 6 0.000000918 0.000000077 -0.000000212 24 6 0.000001419 0.000000724 -0.000000108 25 6 0.000001248 0.000000114 -0.000000305 26 6 0.000000094 0.000000504 0.000000202 27 6 0.000000651 0.000001789 0.000000606 28 6 0.000000764 0.000002229 0.000000776 29 6 0.000000281 0.000001479 0.000000592 30 6 -0.000000348 0.000000253 0.000000192 31 6 -0.000000402 -0.000000223 0.000000049 32 1 -0.000003185 0.000003314 0.000002494 33 1 -0.000002832 0.000000980 0.000001355 34 1 0.000000541 0.000000624 0.000000123 35 1 0.000000163 -0.000001946 -0.000000922 36 1 -0.000000105 -0.000003826 -0.000001698 37 1 -0.000000501 -0.000002711 -0.000001057 38 1 -0.000000184 -0.000001640 -0.000000708 39 1 0.000001959 0.000001677 0.000000138 40 1 0.000001688 0.000000580 -0.000000244 41 1 0.000001072 0.000002391 0.000000734 42 1 0.000000344 0.000001883 0.000000737 43 1 -0.000000759 -0.000000386 0.000000053 44 1 -0.000002050 -0.000001026 0.000000232 45 1 -0.000001683 -0.000000682 0.000000199 46 1 0.000002617 -0.000000159 -0.000000884 47 1 0.000002655 -0.000001784 -0.000001640 48 1 0.000002318 -0.000000606 -0.000000987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003826 RMS 0.000001442 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 0.000000025 Search for a local minimum. Step number 265 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 265 DE= 1.00D-11 DEPred=-2.61D-11 R=-3.83D-01 Trust test=-3.83D-01 RLast= 7.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04585 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-9.86687209D-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= 2.21330454D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001308 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 0.00000 0.00000 0.00000 0.00000 3.24509 R3 2.55847 0.00000 0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 -0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 -0.00000 0.00000 0.00000 0.00000 2.65472 R6 1.84069 0.00000 0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 -0.00000 0.00000 0.00000 0.00000 2.54744 R8 2.54279 -0.00000 0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 -0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 0.00000 0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R12 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 0.00000 0.00000 0.00000 0.00000 2.45928 R14 2.61010 -0.00000 0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R17 2.04379 -0.00000 0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 0.00000 0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 -0.00000 0.00000 -0.00000 -0.00000 2.06227 R20 2.06263 -0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.94808 0.00000 0.00000 0.00000 0.00000 2.94809 R22 2.87996 0.00000 0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 0.00000 0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 0.00000 0.00000 -0.00000 -0.00000 2.84705 R25 2.06562 0.00000 0.00000 -0.00000 -0.00000 2.06562 R26 2.06343 -0.00000 0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R28 2.06416 -0.00000 0.00000 -0.00000 -0.00000 2.06416 R29 2.58320 -0.00000 0.00000 0.00000 0.00000 2.58320 R30 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R31 2.78605 -0.00000 0.00000 -0.00000 -0.00000 2.78605 R32 2.71805 -0.00000 0.00000 -0.00000 -0.00000 2.71805 R33 2.64731 -0.00000 0.00000 -0.00000 -0.00000 2.64731 R34 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R35 2.61895 -0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R37 2.64540 -0.00000 0.00000 -0.00000 -0.00000 2.64540 R38 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 R39 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R40 2.62105 -0.00000 0.00000 -0.00000 -0.00000 2.62105 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63477 -0.00000 0.00000 -0.00000 -0.00000 2.63477 R44 2.63587 0.00000 0.00000 -0.00000 -0.00000 2.63587 R45 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R46 2.04525 -0.00000 0.00000 -0.00000 -0.00000 2.04525 R47 2.61831 -0.00000 0.00000 0.00000 0.00000 2.61831 R48 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61669 0.00000 0.00000 0.00000 0.00000 2.61670 R51 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 A1 1.56221 -0.00000 0.00000 -0.00000 -0.00000 1.56220 A2 1.87019 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.324618D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963056 7.943645 6.660935 2 9 0 -2.017627 10.800379 2.891132 3 9 0 2.343923 9.541030 -0.062678 4 8 0 1.107467 8.410671 4.434442 5 7 0 1.136149 11.165374 5.059634 6 7 0 2.178850 10.894582 5.869990 7 7 0 2.712417 12.542377 4.419279 8 7 0 -0.481841 7.355697 6.489842 9 7 0 3.710801 4.230034 12.044747 10 6 0 3.096930 11.744512 5.450738 11 6 0 1.473346 12.143688 4.199514 12 6 0 -0.086397 10.390975 5.135927 13 6 0 -0.045356 9.171868 4.179308 14 6 0 -1.329325 8.305115 4.363563 15 6 0 -1.300538 7.076319 3.444782 16 6 0 -1.461618 7.858342 5.796295 17 6 0 -2.194846 7.254266 8.033334 18 6 0 -0.875560 7.013303 7.768700 19 6 0 2.937364 4.702988 11.324601 20 6 0 0.107871 6.426484 8.697198 21 6 0 -0.142395 6.376791 10.074660 22 6 0 0.779888 5.809669 10.939792 23 6 0 1.975704 5.289846 10.430399 24 6 0 2.242076 5.342122 9.058066 25 6 0 1.310289 5.908321 8.200768 26 6 0 0.057527 9.665802 2.741239 27 6 0 1.171730 9.358329 1.961514 28 6 0 1.260266 9.850201 0.668262 29 6 0 0.278754 10.647977 0.102635 30 6 0 -0.837668 10.960977 0.871638 31 6 0 -0.925919 10.468054 2.162615 32 1 0 4.074879 11.795159 5.907741 33 1 0 0.791956 12.527173 3.452289 34 1 0 0.984172 7.984364 5.301527 35 1 0 -2.195669 8.924076 4.116268 36 1 0 -2.751499 7.048865 8.935537 37 1 0 -1.056082 6.799227 10.478824 38 1 0 0.585243 5.774270 12.005617 39 1 0 3.171142 4.938438 8.671761 40 1 0 1.505865 5.946595 7.135441 41 1 0 1.964088 8.743466 2.368309 42 1 0 0.391090 11.011749 -0.911544 43 1 0 -1.638646 11.581007 0.486652 44 1 0 -0.933316 11.037684 4.900444 45 1 0 -0.173312 10.049981 6.169142 46 1 0 -0.411214 6.478187 3.653659 47 1 0 -2.187150 6.460171 3.608849 48 1 0 -1.280111 7.382860 2.396572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823503 0.000000 3 F 8.713360 5.416095 0.000000 4 O 4.663104 4.225958 4.799023 0.000000 5 N 5.454098 3.844727 5.507748 2.824902 0.000000 6 N 5.981038 5.147124 6.087356 3.062429 1.348047 7 N 7.640966 5.267173 5.406645 4.432504 2.188793 8 N 2.555657 5.212983 7.462985 2.804201 4.379159 9 N 9.344340 12.640134 13.291530 9.064867 10.174457 10 C 7.254970 5.796694 5.984990 4.013143 2.081592 11 C 6.586396 3.962731 5.069321 3.758254 1.345587 12 C 4.073112 2.989375 5.801237 2.416401 1.449184 13 C 4.022434 2.863791 4.882559 1.404818 2.478910 14 C 2.842122 2.977945 5.883184 2.440107 3.839812 15 C 3.722884 3.832671 5.626648 2.925476 5.026485 16 C 1.734703 4.171893 7.186177 2.959714 4.269370 17 C 1.717227 6.248885 9.559034 5.019419 5.935924 18 C 2.539747 6.279883 8.836570 4.123386 5.350300 19 C 8.189419 11.526210 12.386643 8.035529 9.179141 20 C 3.984812 7.573579 9.562205 4.807003 6.061873 21 C 4.697305 8.642205 10.906870 6.124613 7.050936 22 C 6.072239 9.874928 11.722781 7.013708 7.961580 23 C 6.755949 10.156437 11.327525 6.815049 8.004486 24 C 6.293453 9.271931 10.041373 5.664029 7.149881 25 C 4.977459 7.949811 9.085677 4.526379 6.126472 26 C 5.239634 2.369810 3.620101 2.354711 2.964303 27 C 6.417347 3.621561 2.346225 2.649067 3.586784 28 C 7.575192 4.072907 1.343195 4.034811 4.585763 29 C 7.799618 3.615565 2.348954 4.945387 5.057139 30 C 6.865677 2.344451 3.607177 4.793869 4.634333 31 C 5.545941 1.353885 4.062410 3.678136 3.623686 32 H 8.058163 6.870818 6.612352 4.736127 3.122827 33 H 6.738268 3.345216 4.866276 4.243790 2.134601 34 H 4.174956 4.769774 5.748637 0.974052 3.193812 35 H 2.832924 2.247926 6.200977 3.357905 4.124848 36 H 2.453406 7.151731 10.636827 6.083255 6.861639 37 H 4.418429 8.631735 11.410556 6.619082 7.296351 38 H 6.772166 10.728958 12.764215 8.034054 8.809892 39 H 7.120609 9.731461 9.907500 5.854061 7.480868 40 H 4.917786 7.347678 8.089203 3.677742 5.628615 41 H 6.583547 4.512016 2.586519 2.261296 3.714074 42 H 8.832101 4.506323 2.587884 5.988186 6.019442 43 H 7.287403 2.556273 4.508229 5.759966 5.365109 44 H 4.097835 2.295512 6.132931 3.359039 2.079503 45 H 3.530040 3.835355 6.740259 2.708674 2.046900 46 H 4.207514 4.673688 5.548238 2.578858 5.132330 47 H 3.481085 4.402416 6.595637 3.916702 5.940373 48 H 4.618612 3.531000 4.882544 3.303005 5.218968 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470705 6.433675 0.000000 9 N 9.213615 11.324292 7.629219 0.000000 10 C 1.319479 1.359539 5.757520 10.016245 0.000000 11 C 2.201929 1.320056 5.656255 11.365729 2.088284 12 C 2.433889 3.602149 3.346996 10.005384 3.473434 13 C 3.282262 4.361564 2.971122 10.019758 4.255466 14 C 4.613237 5.856038 2.478041 10.050360 5.709915 15 C 5.706742 6.850638 3.165550 10.352499 6.719643 16 C 4.741011 6.423311 1.301393 8.886039 6.000173 17 C 6.087789 8.068876 2.308038 7.753327 7.405066 18 C 5.291394 7.393434 1.381205 6.860457 6.598330 19 C 8.286372 10.449407 6.488661 1.157800 9.171193 20 C 5.678553 7.904961 2.466499 5.386240 6.910528 21 C 6.593775 8.840122 3.731542 4.830830 7.790142 22 C 7.315486 9.569803 4.876906 3.508051 8.409563 23 C 7.228531 9.448572 5.082839 2.596128 8.229027 24 C 6.402940 8.578067 4.250880 3.509153 7.398255 25 C 5.572228 7.763784 2.869476 4.832730 6.694466 26 C 3.974795 4.258985 4.436162 11.377576 4.571695 27 C 4.318628 4.307260 5.220210 11.593872 4.644884 28 C 5.384469 4.840112 6.568735 12.923459 5.462035 29 C 6.077299 5.305175 7.225927 13.985098 6.143835 30 C 5.838434 5.262100 6.684974 13.814215 6.087951 31 C 4.854498 4.757399 5.348726 12.572534 5.350179 32 H 2.099379 2.151779 6.388378 9.748155 1.080648 33 H 3.230186 2.150226 6.131350 12.296036 3.149486 34 H 3.196838 4.953855 1.989098 8.185384 4.315637 35 H 5.108313 6.105182 3.321276 10.944460 6.143882 36 H 6.963868 8.968258 3.350659 7.705473 8.270251 37 H 6.962619 9.159883 4.068340 5.637024 8.184436 38 H 8.148810 10.386755 5.836382 3.486446 9.215140 39 H 6.656592 8.724329 4.893689 3.488567 7.530148 40 H 5.151393 7.234476 2.520583 5.648859 6.243840 41 H 4.115239 4.381575 4.989540 10.819220 4.448705 42 H 7.014202 6.012409 8.301160 14.995920 6.952493 43 H 6.635117 5.943193 7.431671 14.705201 6.862548 44 H 3.262832 3.973285 4.035721 10.906557 4.128597 45 H 2.517043 4.195414 2.730789 9.136785 3.752602 46 H 5.578987 6.864230 2.969671 9.615381 6.578050 47 H 6.621081 7.852120 3.465568 10.532032 7.696643 48 H 6.030029 6.830246 4.170472 11.310915 6.892782 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337451 1.550170 0.000000 14 C 4.755683 2.547985 1.560060 0.000000 15 C 5.826000 3.914211 2.550751 1.534577 0.000000 16 C 5.433959 2.956611 2.519085 1.506594 2.483368 17 C 7.215279 4.762297 4.811551 3.914158 4.678276 18 C 6.676623 4.354646 4.269938 3.670101 4.345209 19 C 10.405490 8.932862 8.939950 8.923901 9.256568 20 C 7.401358 5.332690 5.288850 4.937122 5.476657 21 C 8.389581 6.364582 6.525109 6.143604 6.766530 22 C 9.275345 7.444708 7.595364 7.343216 7.880847 23 C 9.276391 7.635785 7.630918 7.538008 7.919854 24 C 8.393913 6.804108 6.610717 6.600954 6.860503 25 C 7.410562 5.606976 5.353565 5.237970 5.549778 26 C 3.204845 2.506216 1.524008 2.531158 3.007446 27 C 3.585784 3.567371 2.536667 3.624138 3.676923 28 C 4.216068 4.697442 3.806866 4.769541 4.686277 29 C 4.522015 5.053059 4.347782 5.121565 5.140121 30 C 4.220705 4.367318 3.843092 4.414620 4.682508 31 C 3.565555 3.090521 2.553927 3.112108 3.645293 32 H 3.131690 4.459109 5.181262 6.615914 7.564967 33 H 1.081526 2.858230 3.533797 4.812071 5.838697 34 H 4.330554 2.639189 1.931183 2.516928 3.080900 35 H 4.882060 2.764150 2.165461 1.093078 2.160175 36 H 8.138578 5.719223 5.869588 4.950120 5.679298 37 H 8.625022 6.510568 6.806974 6.303870 7.043741 38 H 10.114023 8.304078 8.555258 8.274765 8.862246 39 H 8.648649 7.269377 6.960597 7.081616 7.203316 40 H 6.857454 5.126975 4.641916 4.613483 4.772120 41 H 3.893026 3.818178 2.738816 3.875533 3.820465 42 H 5.345604 6.097972 5.430693 6.173528 6.109566 43 H 4.877135 5.043947 4.688095 5.085035 5.399728 44 H 2.739812 1.091309 2.188556 2.812827 4.236297 45 H 3.312782 1.091497 2.178737 2.764243 4.187534 46 H 5.995617 4.196729 2.768768 2.164384 1.091919 47 H 6.786051 4.711300 3.502286 2.170087 1.092080 48 H 5.787713 4.240021 2.811285 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224396 1.366971 0.000000 19 C 7.737537 6.609163 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715905 3.024819 2.502026 3.721409 1.400894 22 C 5.973021 4.402658 3.774264 2.455102 2.421011 23 C 6.315638 5.195994 4.264347 1.438329 2.790114 24 C 5.539663 4.938891 3.764966 2.455422 2.420930 25 C 4.155424 3.758400 2.487088 3.722705 1.400266 26 C 3.861098 6.236583 5.760362 10.324586 6.780056 27 C 4.887742 7.254510 6.588927 10.604577 7.422732 28 C 6.137823 8.539377 7.938889 11.952573 8.804184 29 C 6.574854 8.973960 8.562234 12.974730 9.576884 30 C 5.853879 8.177502 7.947014 12.754518 9.093682 31 C 4.505685 6.812045 6.585290 11.493604 7.752664 32 H 6.794391 8.027908 7.129949 8.996400 7.234701 33 H 5.689546 7.596743 7.198248 11.304598 8.074369 34 H 2.498513 4.254641 3.238596 7.131606 3.837379 35 H 2.120639 4.258131 4.328280 9.804371 5.703436 36 H 3.489110 1.079825 2.209506 6.601055 2.936011 37 H 4.817911 2.735738 2.724553 4.588809 2.160536 38 H 6.862120 5.069350 4.649797 2.672808 3.405716 39 H 6.185193 5.879156 4.636419 2.673509 3.405666 40 H 3.775453 4.026348 2.685158 4.598349 2.150295 41 H 4.926458 7.183798 6.342026 9.873596 6.990621 42 H 7.640131 10.040747 9.640468 14.000258 10.650483 43 H 6.487054 8.716792 8.629858 13.627478 9.850507 44 H 3.345125 5.071559 4.942254 9.817348 6.063215 45 H 2.569441 3.921458 3.503306 8.052664 4.427173 46 H 2.756640 4.792202 4.175588 8.556147 5.070445 47 H 2.695589 4.495188 4.396656 9.427680 5.582074 48 H 3.437607 5.711950 5.400000 10.231252 6.522196 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428475 1.398923 0.000000 25 C 2.416863 2.791650 2.407601 1.387000 0.000000 26 C 8.039691 9.088885 9.052711 7.960450 6.744964 27 C 8.742976 9.662091 9.429790 8.224147 7.130922 28 C 10.124839 11.048121 10.798518 9.574734 8.501739 29 C 10.856412 11.878734 11.758057 10.592755 9.439712 30 C 10.305037 11.424543 11.465021 10.395862 9.157467 31 C 8.941634 10.082122 10.177894 9.157435 7.889937 32 H 8.031646 8.485553 8.196345 7.411167 6.896072 33 H 9.086034 10.059210 10.122953 9.227813 8.162470 34 H 5.161031 6.046574 5.877830 4.761864 3.580769 35 H 6.797576 8.069322 8.395013 7.546214 6.170062 36 H 2.925186 4.245390 5.260723 5.278615 4.282388 37 H 1.084724 2.136001 3.387079 3.875508 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875634 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332243 9.136729 8.770685 7.509944 6.517905 42 H 11.935834 12.948628 12.801986 11.617398 10.484472 43 H 11.011473 12.183012 12.309360 11.289500 10.019140 44 H 7.008709 8.169512 8.490020 7.733586 6.498944 45 H 5.361563 6.453521 6.740583 6.028591 4.845815 46 H 6.427426 7.413054 7.282427 6.126843 4.895357 47 H 6.781939 7.935312 8.076667 7.110699 5.798477 48 H 7.826853 8.927774 8.917591 7.806787 6.524809 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540759 5.471665 6.257559 7.030351 7.084583 33 H 3.038490 3.522529 3.890539 3.874910 3.430511 34 H 3.200153 3.616441 5.002471 5.883955 5.639437 35 H 2.741852 4.021308 4.968897 5.020343 4.064573 36 H 7.287545 8.328406 9.606746 10.007806 9.164815 37 H 8.326320 9.168245 10.531905 11.147195 10.472148 38 H 10.062366 10.680517 12.066668 12.865766 12.364954 39 H 8.198393 8.280126 9.582946 10.695544 10.638771 40 H 5.936260 6.206536 7.557966 8.548049 8.358911 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166664 1.083613 44 H 2.743354 3.986071 4.912563 4.963864 4.030671 45 H 3.457080 4.471203 5.688123 6.112648 5.416164 46 H 3.348599 3.696523 4.803844 5.520233 5.293100 47 H 4.008415 4.732347 5.658978 5.992657 5.437893 48 H 2.668314 3.178566 3.940602 4.284063 3.914601 31 32 33 34 35 31 C 0.000000 32 H 6.387109 0.000000 33 H 2.975622 4.164453 0.000000 34 H 4.435081 4.943898 4.908537 0.000000 35 H 2.795156 7.125467 4.727481 3.521263 0.000000 36 H 7.803594 8.848407 8.522555 5.294943 5.201031 37 H 9.090466 8.495935 9.251854 5.689604 6.804099 38 H 11.009084 9.252717 10.899718 7.070253 8.938489 39 H 9.472674 7.447897 9.512744 5.041723 8.089530 40 H 7.147459 6.504827 7.574910 2.790681 5.628690 41 H 3.371744 5.127948 4.106743 3.184374 4.515701 42 H 3.388299 7.790166 4.636836 6.936791 6.027321 43 H 2.134360 7.878987 3.949438 6.557289 4.532512 44 H 2.796469 5.164342 2.700424 3.627725 2.583759 45 H 4.097983 4.600120 3.801251 2.521765 3.093847 46 H 4.290358 7.312736 6.170769 2.632706 3.062786 47 H 4.443583 8.541663 6.760776 3.904562 2.515626 48 H 3.114260 7.776414 5.645526 3.731964 2.484139 36 37 38 39 40 36 H 0.000000 37 H 2.306186 0.000000 38 H 4.709972 2.464870 0.000000 39 H 6.292945 4.959580 4.301173 0.000000 40 H 4.751894 4.297530 4.959422 2.479880 0.000000 41 H 8.260564 8.870284 10.178165 7.461147 5.545989 42 H 11.070019 12.230296 13.939941 11.681332 9.573530 43 H 9.652067 11.092714 13.090089 11.586793 9.265038 44 H 5.958057 7.006990 8.971791 8.262578 6.071573 45 H 4.827700 5.469922 7.274720 6.601238 4.537746 46 H 5.805243 6.863075 8.440594 6.354955 4.010061 47 H 5.388752 6.970712 8.869179 7.527286 5.132150 48 H 6.710782 8.106394 9.919721 8.072599 5.681672 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479965 5.961034 4.502693 0.000000 45 H 4.552120 7.167961 6.064811 1.778415 0.000000 46 H 3.525007 6.483668 6.129869 4.755636 4.375153 47 H 4.897464 6.913620 6.022619 4.918734 4.847410 48 H 3.518079 5.187040 4.626098 4.443803 4.750877 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773046 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361365 0.0722605 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9200959978 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000017 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2421. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1358 255. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2421. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2394 2197. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 -0.000000043 -0.000003385 -0.000001483 2 9 -0.000001053 -0.000001414 -0.000000319 3 9 0.000001285 0.000003446 0.000001170 4 8 0.000000502 0.000001091 0.000000183 5 7 -0.000002155 0.000000738 0.000001181 6 7 -0.000002428 0.000001560 0.000001350 7 7 -0.000003266 0.000002458 0.000002129 8 7 0.000000596 -0.000000872 -0.000000645 9 7 0.000001201 0.000001219 0.000000175 10 6 -0.000003006 0.000002578 0.000002060 11 6 -0.000002790 0.000001476 0.000001548 12 6 -0.000001550 -0.000000154 0.000000407 13 6 -0.000000052 -0.000000156 0.000000054 14 6 0.000000702 -0.000001124 -0.000000771 15 6 0.000002115 -0.000000934 -0.000001095 16 6 0.000000635 -0.000001930 -0.000000928 17 6 0.000000063 -0.000003150 -0.000001396 18 6 0.000000417 -0.000001737 -0.000001015 19 6 0.000000970 0.000000802 -0.000000174 20 6 0.000000578 -0.000001122 -0.000000713 21 6 0.000000053 -0.000001813 -0.000000715 22 6 0.000000290 -0.000001202 -0.000000664 23 6 0.000001036 0.000000007 -0.000000203 24 6 0.000001418 0.000000734 0.000000046 25 6 0.000001340 0.000000117 -0.000000357 26 6 0.000000072 0.000000531 0.000000244 27 6 0.000000685 0.000001744 0.000000595 28 6 0.000000849 0.000002214 0.000000639 29 6 0.000000257 0.000001486 0.000000617 30 6 -0.000000341 0.000000237 0.000000260 31 6 -0.000000433 -0.000000161 -0.000000061 32 1 -0.000003188 0.000003299 0.000002477 33 1 -0.000002867 0.000001002 0.000001321 34 1 0.000000541 0.000000622 0.000000145 35 1 0.000000194 -0.000001904 -0.000000930 36 1 -0.000000106 -0.000003846 -0.000001719 37 1 -0.000000508 -0.000002745 -0.000001077 38 1 -0.000000207 -0.000001663 -0.000000696 39 1 0.000001953 0.000001723 0.000000136 40 1 0.000001688 0.000000609 -0.000000269 41 1 0.000001087 0.000002369 0.000000753 42 1 0.000000357 0.000001882 0.000000742 43 1 -0.000000739 -0.000000384 0.000000073 44 1 -0.000002090 -0.000001009 0.000000223 45 1 -0.000001680 -0.000000683 0.000000228 46 1 0.000002645 -0.000000161 -0.000000883 47 1 0.000002664 -0.000001794 -0.000001636 48 1 0.000002312 -0.000000602 -0.000001008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003846 RMS 0.000001446 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 0.000000065 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= 1.09D-11 DEPred=-4.32D-12 R=-2.52D+00 Trust test=-2.52D+00 RLast= 5.43D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04585 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-9.20081111D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21330455D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003841 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 0.00000 0.00000 3.27812 R2 3.24509 -0.00000 0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 0.00000 0.00000 0.00000 0.00000 2.55847 R4 2.53827 -0.00000 0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 -0.00000 0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 0.00000 0.00000 0.00000 0.00000 1.84069 R7 2.54744 -0.00000 0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 0.00000 0.00000 0.00000 0.00000 2.54279 R9 2.73856 -0.00000 0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 0.00000 0.00000 0.00000 0.00000 2.49345 R11 2.56916 -0.00000 0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 -0.00000 0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 -0.00000 0.00000 -0.00000 -0.00000 2.45928 R14 2.61010 0.00000 0.00000 0.00000 0.00000 2.61010 R15 2.18792 -0.00000 0.00000 -0.00000 -0.00000 2.18792 R16 2.04213 0.00000 0.00000 -0.00000 -0.00000 2.04213 R17 2.04379 0.00000 0.00000 0.00000 0.00000 2.04379 R18 2.92940 0.00000 0.00000 0.00000 0.00000 2.92940 R19 2.06227 -0.00000 0.00000 -0.00000 -0.00000 2.06227 R20 2.06263 0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.94809 -0.00000 0.00000 -0.00000 -0.00000 2.94808 R22 2.87996 0.00000 0.00000 0.00000 0.00000 2.87996 R23 2.89993 0.00000 0.00000 0.00000 0.00000 2.89993 R24 2.84705 0.00000 0.00000 0.00000 0.00000 2.84705 R25 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 R26 2.06343 0.00000 0.00000 0.00000 0.00000 2.06343 R27 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R28 2.06416 0.00000 0.00000 -0.00000 -0.00000 2.06416 R29 2.58320 0.00000 0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R31 2.78605 0.00000 0.00000 0.00000 0.00000 2.78605 R32 2.71805 -0.00000 0.00000 -0.00000 -0.00000 2.71805 R33 2.64731 0.00000 0.00000 0.00000 0.00000 2.64731 R34 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R35 2.61895 -0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04983 0.00000 0.00000 -0.00000 -0.00000 2.04983 R37 2.64540 -0.00000 0.00000 0.00000 0.00000 2.64540 R38 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 R39 2.64358 -0.00000 0.00000 -0.00000 -0.00000 2.64358 R40 2.62105 0.00000 0.00000 0.00000 0.00000 2.62105 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63477 0.00000 0.00000 -0.00000 -0.00000 2.63477 R44 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R45 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R46 2.04525 0.00000 0.00000 0.00000 0.00000 2.04525 R47 2.61831 -0.00000 0.00000 -0.00000 -0.00000 2.61831 R48 2.62919 0.00000 0.00000 0.00000 0.00000 2.62919 R49 2.04712 -0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61670 -0.00000 0.00000 -0.00000 -0.00000 2.61669 R51 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 A1 1.56220 0.00000 0.00000 0.00000 0.00000 1.56221 A2 1.87019 -0.00000 0.00000 -0.00000 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0.00000 2.09188 A59 2.10104 0.00000 0.00000 -0.00000 -0.00000 2.10104 A60 2.08711 0.00000 0.00000 0.00000 0.00000 2.08712 A61 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A62 2.10304 -0.00000 0.00000 -0.00000 -0.00000 2.10304 A63 2.10460 -0.00000 0.00000 0.00000 0.00000 2.10460 A64 2.08331 0.00000 0.00000 0.00000 0.00000 2.08331 A65 2.09525 0.00000 0.00000 -0.00000 -0.00000 2.09525 A66 2.10619 -0.00000 0.00000 -0.00000 -0.00000 2.10619 A67 2.12969 0.00000 0.00000 0.00000 0.00000 2.12969 A68 2.04686 -0.00000 0.00000 -0.00000 -0.00000 2.04686 A69 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A70 2.09456 -0.00000 0.00000 -0.00000 -0.00000 2.09456 A71 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A72 2.06855 0.00000 0.00000 0.00000 0.00000 2.06855 A73 2.07361 0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.14102 -0.00000 0.00000 -0.00000 -0.00000 2.14102 A75 2.06273 0.00000 0.00000 0.00000 0.00000 2.06273 A76 2.09680 -0.00000 0.00000 -0.00000 -0.00000 2.09680 A77 2.12366 -0.00000 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0.02546 D103 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D104 3.13583 0.00000 0.00000 -0.00000 -0.00000 3.13583 D105 -0.02050 0.00000 0.00000 -0.00000 -0.00000 -0.02050 D106 3.10838 -0.00000 0.00000 -0.00000 -0.00000 3.10838 D107 -3.13041 -0.00000 0.00000 -0.00000 -0.00000 -3.13041 D108 -0.00154 -0.00000 0.00000 -0.00000 -0.00000 -0.00154 D109 3.14065 0.00000 0.00000 -0.00000 -0.00000 3.14065 D110 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D111 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D112 -3.13437 -0.00000 0.00000 0.00000 0.00000 -3.13437 D113 -3.14079 -0.00000 0.00000 0.00000 0.00000 -3.14079 D114 -0.00006 -0.00000 0.00000 0.00000 0.00000 -0.00006 D115 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D116 3.13938 -0.00000 0.00000 -0.00000 -0.00000 3.13938 D117 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00006 D118 3.14050 -0.00000 0.00000 0.00000 0.00000 3.14050 D119 -3.14066 -0.00000 0.00000 0.00000 0.00000 -3.14066 D120 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 D121 3.13044 0.00000 0.00000 0.00000 0.00000 3.13044 D122 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D123 -0.01003 0.00000 0.00000 0.00000 0.00000 -0.01003 D124 -3.13907 0.00000 0.00000 0.00000 0.00000 -3.13907 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 0.000038 0.000004 NO Predicted change in Energy=-3.215076D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963078 7.943583 6.660917 2 9 0 -2.017614 10.800404 2.891150 3 9 0 2.343907 9.541014 -0.062687 4 8 0 1.107459 8.410648 4.434431 5 7 0 1.136175 11.165354 5.059630 6 7 0 2.178884 10.894552 5.869971 7 7 0 2.712440 12.542358 4.419268 8 7 0 -0.481844 7.355709 6.489847 9 7 0 3.710814 4.230097 12.044771 10 6 0 3.096962 11.744483 5.450716 11 6 0 1.473364 12.143676 4.199516 12 6 0 -0.086376 10.390964 5.135934 13 6 0 -0.045356 9.171861 4.179309 14 6 0 -1.329335 8.305125 4.363566 15 6 0 -1.300574 7.076338 3.444772 16 6 0 -1.461626 7.858336 5.796294 17 6 0 -2.194866 7.254205 8.033315 18 6 0 -0.875570 7.013286 7.768696 19 6 0 2.937375 4.703038 11.324618 20 6 0 0.107867 6.426484 8.697199 21 6 0 -0.142420 6.376756 10.074656 22 6 0 0.779867 5.809650 10.939793 23 6 0 1.975711 5.289880 10.430411 24 6 0 2.242105 5.342191 9.058083 25 6 0 1.310312 5.908373 8.200780 26 6 0 0.057525 9.665801 2.741242 27 6 0 1.171721 9.358317 1.961510 28 6 0 1.260257 9.850194 0.668260 29 6 0 0.278753 10.647986 0.102642 30 6 0 -0.837662 10.960997 0.871651 31 6 0 -0.925913 10.468069 2.162625 32 1 0 4.074917 11.795122 5.907706 33 1 0 0.791966 12.527169 3.452302 34 1 0 0.984167 7.984348 5.301520 35 1 0 -2.195672 8.924102 4.116285 36 1 0 -2.751526 7.048775 8.935507 37 1 0 -1.056130 6.799152 10.478812 38 1 0 0.585205 5.774225 12.005614 39 1 0 3.171191 4.938547 8.671787 40 1 0 1.505907 5.946674 7.135457 41 1 0 1.964073 8.743443 2.368299 42 1 0 0.391089 11.011761 -0.911537 43 1 0 -1.638633 11.581039 0.486672 44 1 0 -0.933293 11.037680 4.900465 45 1 0 -0.173281 10.049965 6.169149 46 1 0 -0.411253 6.478195 3.653630 47 1 0 -2.187190 6.460196 3.608845 48 1 0 -1.280160 7.382889 2.396564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823534 0.000000 3 F 8.713365 5.416095 0.000000 4 O 4.663117 4.225959 4.799021 0.000000 5 N 5.454155 3.844721 5.507742 2.824907 0.000000 6 N 5.981102 5.147119 6.087341 3.062434 1.348047 7 N 7.641022 5.267158 5.406644 4.432518 2.188793 8 N 2.555656 5.212978 7.462984 2.804196 4.379144 9 N 9.344340 12.640119 13.291531 9.064863 10.174417 10 C 7.255033 5.796684 5.984979 4.013154 2.081591 11 C 6.586448 3.962717 5.069326 3.758267 1.345588 12 C 4.073163 2.989377 5.801237 2.416402 1.449184 13 C 4.022455 2.863793 4.882559 1.404818 2.478910 14 C 2.842120 2.977945 5.883183 2.440107 3.839812 15 C 3.722851 3.832664 5.626645 2.925480 5.026487 16 C 1.734704 4.171900 7.186177 2.959715 4.269381 17 C 1.717227 6.248905 9.559038 5.019430 5.935969 18 C 2.539747 6.279887 8.836571 4.123390 5.350311 19 C 8.189419 11.526196 12.386643 8.035524 9.179103 20 C 3.984812 7.573576 9.562205 4.807003 6.061865 21 C 4.697304 8.642209 10.906881 6.124627 7.050955 22 C 6.072238 9.874927 11.722791 7.013718 7.961585 23 C 6.755950 10.156426 11.327524 6.815045 8.004456 24 C 6.293455 9.271913 10.041361 5.664010 7.149821 25 C 4.977461 7.949795 9.085664 4.526358 6.126419 26 C 5.239650 2.369810 3.620101 2.354710 2.964299 27 C 6.417357 3.621561 2.346225 2.649065 3.586780 28 C 7.575201 4.072908 1.343195 4.034809 4.585758 29 C 7.799631 3.615565 2.348954 4.945385 5.057131 30 C 6.865696 2.344451 3.607177 4.793868 4.634324 31 C 5.545962 1.353885 4.062410 3.678136 3.623679 32 H 8.058229 6.870808 6.612336 4.736138 3.122826 33 H 6.738310 3.345198 4.866291 4.243802 2.134601 34 H 4.174968 4.769774 5.748636 0.974052 3.193810 35 H 2.832928 2.247926 6.200981 3.357905 4.124841 36 H 2.453405 7.151755 10.636832 6.083268 6.861695 37 H 4.418427 8.631749 11.410576 6.619107 7.296400 38 H 6.772164 10.728961 12.764232 8.034070 8.809912 39 H 7.120610 9.731435 9.907478 5.854030 7.480782 40 H 4.917790 7.347656 8.089177 3.677699 5.628533 41 H 6.583552 4.512016 2.586519 2.261293 3.714072 42 H 8.832113 4.506323 2.587884 5.988184 6.019433 43 H 7.287424 2.556273 4.508229 5.759965 5.365100 44 H 4.097884 2.295518 6.132938 3.359040 2.079502 45 H 3.530106 3.835362 6.740255 2.708671 2.046900 46 H 4.207487 4.673677 5.548223 2.578859 5.132332 47 H 3.481032 4.402414 6.595637 3.916704 5.940374 48 H 4.618582 3.530986 4.882549 3.303016 5.218969 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470697 6.433667 0.000000 9 N 9.213573 11.324254 7.629221 0.000000 10 C 1.319479 1.359539 5.757515 10.016205 0.000000 11 C 2.201929 1.320056 5.656243 11.365692 2.088283 12 C 2.433889 3.602149 3.346976 10.005347 3.473433 13 C 3.282263 4.361567 2.971113 10.019747 4.255469 14 C 4.613241 5.856039 2.478044 10.050366 5.709919 15 C 5.706749 6.850642 3.165573 10.352540 6.719651 16 C 4.741028 6.423324 1.301393 8.886041 6.000190 17 C 6.087847 8.068925 2.308038 7.753326 7.405124 18 C 5.291415 7.393451 1.381205 6.860457 6.598353 19 C 8.286334 10.449373 6.488662 1.157800 9.171158 20 C 5.678552 7.904961 2.466499 5.386240 6.910531 21 C 6.593808 8.840152 3.731543 4.830829 7.790180 22 C 7.315501 9.569819 4.876907 3.508050 8.409585 23 C 7.228502 9.448548 5.082841 2.596128 8.229002 24 C 6.402872 8.578009 4.250881 3.509154 7.398191 25 C 5.572169 7.763734 2.869477 4.832730 6.694412 26 C 3.974788 4.258981 4.436157 11.377568 4.571689 27 C 4.318618 4.307262 5.220207 11.593869 4.644878 28 C 5.384455 4.840108 6.568733 12.923456 5.462023 29 C 6.077284 5.305162 7.225925 13.985092 6.143818 30 C 5.838422 5.262082 6.684971 13.814205 6.087934 31 C 4.854489 4.757386 5.348722 12.572523 5.350168 32 H 2.099379 2.151779 6.388376 9.748115 1.080648 33 H 3.230186 2.150226 6.131335 12.295999 3.149486 34 H 3.196838 4.953863 1.989094 8.185379 4.315643 35 H 5.108310 6.105173 3.321274 10.944457 6.143877 36 H 6.963939 8.968321 3.350659 7.705472 8.270323 37 H 6.962688 9.159946 4.068341 5.637022 8.184511 38 H 8.148845 10.386790 5.836383 3.486444 9.215183 39 H 6.656489 8.724237 4.893690 3.488569 7.530045 40 H 5.151296 7.234394 2.520585 5.648859 6.243749 41 H 4.115231 4.381585 4.989537 10.819219 4.448705 42 H 7.014186 6.012393 8.301158 14.995915 6.952473 43 H 6.635105 5.943171 7.431668 14.705189 6.862529 44 H 3.262832 3.973282 4.035697 10.906513 4.128595 45 H 2.517045 4.195413 2.730764 9.136738 3.752602 46 H 5.578995 6.864236 2.969704 9.615437 6.578060 47 H 6.621088 7.852124 3.465591 10.532076 7.696650 48 H 6.030035 6.830249 4.170494 11.310960 6.892789 11 12 13 14 15 11 C 0.000000 12 C 2.526196 0.000000 13 C 3.337455 1.550170 0.000000 14 C 4.755682 2.547984 1.560059 0.000000 15 C 5.826001 3.914212 2.550751 1.534577 0.000000 16 C 5.433968 2.956618 2.519088 1.506595 2.483367 17 C 7.215321 4.762332 4.811565 3.914158 4.678261 18 C 6.676634 4.354649 4.269941 3.670103 4.345218 19 C 10.405456 8.932827 8.939939 8.923905 9.256606 20 C 7.401352 5.332676 5.288846 4.937125 5.476678 21 C 8.389601 6.364588 6.525116 6.143608 6.766543 22 C 9.275352 7.444702 7.595366 7.343220 7.880867 23 C 9.276364 7.635755 7.630908 7.538013 7.919889 24 C 8.393858 6.804057 6.610695 6.600958 6.860547 25 C 7.410514 5.606929 5.353543 5.237974 5.549819 26 C 3.204844 2.506217 1.524008 2.531158 3.007442 27 C 3.585789 3.567371 2.536667 3.624138 3.676920 28 C 4.216069 4.697443 3.806866 4.769541 4.686273 29 C 4.522008 5.053060 4.347782 5.121565 5.140115 30 C 4.220693 4.367319 3.843092 4.414620 4.682501 31 C 3.565545 3.090523 2.553928 3.112108 3.645286 32 H 3.131690 4.459109 5.181265 6.615919 7.564977 33 H 1.081526 2.858229 3.533800 4.812066 5.838693 34 H 4.330559 2.639182 1.931181 2.516932 3.080915 35 H 4.882050 2.764145 2.165460 1.093078 2.160176 36 H 8.138631 5.719266 5.869605 4.950120 5.679278 37 H 8.625070 6.510597 6.806992 6.303874 7.043742 38 H 10.114045 8.304084 8.555266 8.274769 8.862262 39 H 8.648567 7.269309 6.960566 7.081620 7.203369 40 H 6.857379 5.126907 4.641881 4.613487 4.772173 41 H 3.893037 3.818177 2.738815 3.875532 3.820465 42 H 5.345597 6.097973 5.430694 6.173529 6.109559 43 H 4.877120 5.043949 4.688096 5.085036 5.399719 44 H 2.739809 1.091309 2.188556 2.812822 4.236292 45 H 3.312781 1.091497 2.178737 2.764246 4.187538 46 H 5.995619 4.196729 2.768764 2.164383 1.091919 47 H 6.786051 4.711301 3.502286 2.170088 1.092080 48 H 5.787713 4.240022 2.811288 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430408 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737538 6.609162 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715906 3.024818 2.502025 3.721408 1.400894 22 C 5.973022 4.402657 3.774263 2.455101 2.421011 23 C 6.315639 5.195994 4.264347 1.438328 2.790114 24 C 5.539664 4.938892 3.764967 2.455422 2.420930 25 C 4.155425 3.758402 2.487089 3.722705 1.400266 26 C 3.861100 6.236594 5.760364 10.324578 6.780054 27 C 4.887743 7.254517 6.588929 10.604573 7.422731 28 C 6.137824 8.539384 7.938891 11.952570 8.804184 29 C 6.574857 8.973969 8.562236 12.974723 9.576883 30 C 5.853882 8.177515 7.947017 12.754508 9.093680 31 C 4.505690 6.812060 6.585293 11.493594 7.752661 32 H 6.794410 8.027971 7.129976 8.996366 7.234710 33 H 5.689549 7.596776 7.198252 11.304564 8.074360 34 H 2.498516 4.254652 3.238601 7.131601 3.837378 35 H 2.120639 4.258132 4.328278 9.804368 5.703434 36 H 3.489111 1.079825 2.209507 6.601055 2.936011 37 H 4.817912 2.735735 2.724552 4.588808 2.160536 38 H 6.862120 5.069348 4.649797 2.672808 3.405717 39 H 6.185194 5.879157 4.636420 2.673509 3.405666 40 H 3.775455 4.026352 2.685160 4.598348 2.150296 41 H 4.926457 7.183802 6.342027 9.873594 6.990620 42 H 7.640133 10.040756 9.640470 14.000252 10.650483 43 H 6.487059 8.716806 8.629861 13.627466 9.850505 44 H 3.345127 5.071588 4.942249 9.817306 6.063194 45 H 2.569454 3.921505 3.503310 8.052619 4.427154 46 H 2.756643 4.792193 4.175605 8.556200 5.070478 47 H 2.695583 4.495158 4.396659 9.427721 5.582093 48 H 3.437607 5.711936 5.400009 10.231293 6.522218 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791004 2.428474 1.398923 0.000000 25 C 2.416862 2.791649 2.407601 1.387000 0.000000 26 C 8.039699 9.088890 9.052704 7.960432 6.744947 27 C 8.742987 9.662099 9.429787 8.224132 7.130906 28 C 10.124849 11.048129 10.798516 9.574720 8.501725 29 C 10.856420 11.878739 11.758052 10.592741 9.439698 30 C 10.305044 11.424546 11.465013 10.395846 9.157453 31 C 8.941640 10.082123 10.177885 9.157418 7.889921 32 H 8.031693 8.485583 8.196323 7.411100 6.896017 33 H 9.086046 10.059210 10.122925 9.227762 8.162426 34 H 5.161044 6.046583 5.877826 4.761845 3.580747 35 H 6.797573 8.069318 8.395010 7.546213 6.170061 36 H 2.925184 4.245389 5.260724 5.278617 4.282390 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408798 3.875633 39 H 3.875114 3.408974 2.155311 1.084138 2.150646 40 H 3.397182 3.875420 3.392465 2.145665 1.083807 41 H 8.332254 9.136738 8.770684 7.509929 6.517888 42 H 11.935843 12.948634 12.801982 11.617384 10.484459 43 H 11.011478 12.183013 12.309351 11.289484 10.019126 44 H 7.008705 8.169497 8.489983 7.733533 6.498895 45 H 5.361567 6.453510 6.740544 6.028529 4.845757 46 H 6.427452 7.413089 7.282476 6.126903 4.895413 47 H 6.781943 7.935328 8.076704 7.110752 5.798526 48 H 7.826867 8.927796 8.917628 7.806833 6.524851 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791772 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540752 5.471656 6.257543 7.030331 7.084564 33 H 3.038492 3.522541 3.890550 3.874911 3.430502 34 H 3.200152 3.616440 5.002471 5.883954 5.639436 35 H 2.741853 4.021310 4.968900 5.020347 4.064576 36 H 7.287559 8.328415 9.606755 10.007818 9.164831 37 H 8.326338 9.168265 10.531925 11.147212 10.472164 38 H 10.062376 10.680531 12.066682 12.865777 12.364962 39 H 8.198367 8.280101 9.582922 10.695520 10.638746 40 H 5.936232 6.206506 7.557940 8.548025 8.358888 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874755 3.381178 2.166665 1.083613 44 H 2.743359 3.986076 4.912570 4.963872 4.030678 45 H 3.457080 4.471200 5.688121 6.112649 5.416167 46 H 3.348587 3.696510 4.803828 5.520216 5.293084 47 H 4.008414 4.732347 5.658977 5.992656 5.437891 48 H 2.668313 3.178571 3.940603 4.284058 3.914591 31 32 33 34 35 31 C 0.000000 32 H 6.387096 0.000000 33 H 2.975612 4.164453 0.000000 34 H 4.435080 4.943905 4.908541 0.000000 35 H 2.795158 7.125464 4.727467 3.521263 0.000000 36 H 7.803612 8.848486 8.522598 5.294956 5.201032 37 H 9.090482 8.496020 9.251890 5.689626 6.804096 38 H 11.009091 9.252771 10.899732 7.070268 8.938485 39 H 9.472648 7.447784 9.512671 5.041694 8.089528 40 H 7.147434 6.504732 7.574844 2.790637 5.628691 41 H 3.371744 5.127944 4.106760 3.184373 4.515703 42 H 3.388299 7.790142 4.636836 6.936790 6.027325 43 H 2.134360 7.878965 3.949422 6.557288 4.532515 44 H 2.796476 5.164341 2.700420 3.627717 2.583748 45 H 4.097987 4.600120 3.801250 2.521753 3.093846 46 H 4.290345 7.312749 6.170766 2.632724 3.062786 47 H 4.443581 8.541673 6.760771 3.904573 2.515630 48 H 3.114250 7.776424 5.645521 3.731983 2.484137 36 37 38 39 40 36 H 0.000000 37 H 2.306180 0.000000 38 H 4.709969 2.464869 0.000000 39 H 6.292947 4.959580 4.301172 0.000000 40 H 4.751899 4.297531 4.959421 2.479879 0.000000 41 H 8.260569 8.870305 10.178182 7.461121 5.545956 42 H 11.070030 12.230313 13.939952 11.681310 9.573507 43 H 9.652086 11.092728 13.090094 11.586769 9.265017 44 H 5.958095 7.007008 8.971786 8.262511 6.071510 45 H 4.827756 5.469954 7.274722 6.601158 4.537667 46 H 5.805228 6.863089 8.440625 6.355024 4.010130 47 H 5.388713 6.970698 8.869186 7.527353 5.132218 48 H 6.710762 8.106397 9.919739 8.072655 5.681724 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479968 5.961042 4.502701 0.000000 45 H 4.552114 7.167962 6.064816 1.778415 0.000000 46 H 3.524996 6.483650 6.129853 4.755631 4.375158 47 H 4.897464 6.913619 6.022616 4.918729 4.847414 48 H 3.518090 5.187034 4.626084 4.443797 4.750881 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775862 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361360 0.0722608 0.0650451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9197101169 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= 0.000029 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2773. Iteration 1 A*A^-1 deviation from orthogonality is 3.50D-15 for 1278 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2773. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1278 224. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000094 -0.000003452 -0.000001624 2 9 -0.000000951 -0.000001447 -0.000000309 3 9 0.000001479 0.000003395 0.000001027 4 8 0.000000609 0.000000807 0.000000573 5 7 -0.000002400 0.000001120 0.000001029 6 7 -0.000002236 0.000001670 0.000001551 7 7 -0.000003208 0.000002626 0.000002236 8 7 0.000000730 -0.000001255 -0.000000799 9 7 0.000001283 0.000001207 0.000000139 10 6 -0.000002836 0.000002376 0.000002028 11 6 -0.000002863 0.000001182 0.000001423 12 6 -0.000001634 -0.000000587 0.000000245 13 6 -0.000000210 0.000000391 -0.000000038 14 6 0.000000572 -0.000001339 -0.000000762 15 6 0.000002289 -0.000000914 -0.000001051 16 6 0.000000345 -0.000001407 -0.000000876 17 6 0.000000104 -0.000002881 -0.000001382 18 6 0.000000465 -0.000001831 -0.000000941 19 6 0.000001066 0.000000653 0.000000108 20 6 0.000000581 -0.000001186 -0.000000644 21 6 0.000000034 -0.000001692 -0.000000905 22 6 0.000000255 -0.000001198 -0.000000530 23 6 0.000000856 0.000000135 -0.000000267 24 6 0.000001471 0.000000718 -0.000000236 25 6 0.000001237 0.000000082 -0.000000363 26 6 0.000000044 0.000000524 0.000000182 27 6 0.000000696 0.000001808 0.000000554 28 6 0.000000595 0.000002252 0.000001009 29 6 0.000000274 0.000001498 0.000000527 30 6 -0.000000335 0.000000247 0.000000153 31 6 -0.000000449 -0.000000293 0.000000210 32 1 -0.000003192 0.000003335 0.000002495 33 1 -0.000002825 0.000001021 0.000001369 34 1 0.000000637 0.000000665 0.000000065 35 1 0.000000143 -0.000002025 -0.000000927 36 1 -0.000000042 -0.000003841 -0.000001685 37 1 -0.000000485 -0.000002705 -0.000001074 38 1 -0.000000183 -0.000001638 -0.000000685 39 1 0.000001972 0.000001671 0.000000138 40 1 0.000001653 0.000000608 -0.000000252 41 1 0.000001064 0.000002408 0.000000702 42 1 0.000000336 0.000001889 0.000000733 43 1 -0.000000765 -0.000000378 0.000000046 44 1 -0.000002083 -0.000000987 0.000000138 45 1 -0.000001731 -0.000000675 0.000000221 46 1 0.000002572 -0.000000181 -0.000000934 47 1 0.000002645 -0.000001770 -0.000001634 48 1 0.000002330 -0.000000608 -0.000000982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003841 RMS 0.000001445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000275 RMS 0.000000071 Search for a local minimum. Step number 267 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 267 DE= -1.68D-11 DEPred=-3.22D-11 R= 5.23D-01 Trust test= 5.23D-01 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04585 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-7.47239341D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21330450D-03 Quartic linear search produced a step of -0.32465. 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 3.27812 -0.00000 -0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 0.00000 0.00000 0.00000 0.00000 3.24509 R3 2.55847 -0.00000 -0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 0.00000 0.00000 0.00000 0.00000 2.65472 R6 1.84069 -0.00000 -0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 0.00000 0.00000 0.00000 0.00000 2.54744 R8 2.54279 -0.00000 -0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 -0.00000 -0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 0.00000 0.00000 0.00000 0.00000 2.56916 R12 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 0.00000 0.00000 0.00000 0.00000 2.45928 R14 2.61010 -0.00000 -0.00000 0.00000 -0.00000 2.61010 R15 2.18792 0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R17 2.04379 -0.00000 -0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 -0.00000 -0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 R20 2.06263 -0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.94808 0.00000 0.00000 0.00000 0.00000 2.94808 R22 2.87996 -0.00000 -0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 -0.00000 -0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 -0.00000 -0.00000 -0.00000 -0.00000 2.84705 R25 2.06562 -0.00000 -0.00000 -0.00000 -0.00000 2.06562 R26 2.06343 -0.00000 -0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 0.00000 -0.00000 0.00000 0.00000 2.06373 R28 2.06416 -0.00000 0.00000 -0.00000 0.00000 2.06416 R29 2.58320 0.00000 0.00000 0.00000 0.00000 2.58320 R30 2.04057 -0.00000 -0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 -0.00000 -0.00000 -0.00000 -0.00000 2.78605 R32 2.71805 0.00000 0.00000 -0.00000 0.00000 2.71805 R33 2.64731 -0.00000 -0.00000 -0.00000 -0.00000 2.64731 R34 2.64612 -0.00000 -0.00000 0.00000 -0.00000 2.64612 R35 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04983 -0.00000 0.00000 -0.00000 0.00000 2.04983 R37 2.64540 0.00000 -0.00000 -0.00000 -0.00000 2.64540 R38 2.04852 0.00000 0.00000 -0.00000 0.00000 2.04852 R39 2.64358 0.00000 0.00000 0.00000 0.00000 2.64358 R40 2.62105 0.00000 -0.00000 -0.00000 -0.00000 2.62105 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63477 -0.00000 0.00000 -0.00000 -0.00000 2.63477 R44 2.63587 -0.00000 -0.00000 -0.00000 -0.00000 2.63587 R45 2.62003 -0.00000 -0.00000 -0.00000 -0.00000 2.62003 R46 2.04525 -0.00000 -0.00000 -0.00000 -0.00000 2.04525 R47 2.61831 0.00000 0.00000 0.00000 0.00000 2.61831 R48 2.62919 -0.00000 -0.00000 0.00000 -0.00000 2.62919 R49 2.04712 0.00000 -0.00000 0.00000 0.00000 2.04712 R50 2.61669 0.00000 0.00000 0.00000 0.00000 2.61669 R51 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 A1 1.56221 -0.00000 -0.00000 -0.00000 -0.00000 1.56221 A2 1.87019 0.00000 0.00000 0.00000 0.00000 1.87019 A3 1.91396 -0.00000 -0.00000 -0.00000 -0.00000 1.91396 A4 2.11010 -0.00000 -0.00000 -0.00000 -0.00000 2.11010 A5 2.25696 0.00000 0.00000 0.00000 0.00000 2.25696 A6 1.79034 0.00000 0.00000 0.00000 0.00000 1.79034 A7 1.78701 0.00000 0.00000 0.00000 0.00000 1.78701 A8 1.95474 -0.00000 -0.00000 -0.00000 -0.00000 1.95474 A9 2.00678 -0.00000 -0.00000 -0.00000 -0.00000 2.00678 A10 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A11 2.15231 0.00000 -0.00000 -0.00000 -0.00000 2.15231 A12 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.14307 0.00000 0.00000 0.00000 0.00000 2.14307 A14 2.21343 -0.00000 -0.00000 -0.00000 -0.00000 2.21343 A15 1.94488 0.00000 -0.00000 0.00000 0.00000 1.94488 A16 1.90357 -0.00000 0.00000 0.00000 0.00000 1.90357 A17 1.85871 -0.00000 -0.00000 -0.00000 -0.00000 1.85871 A18 1.93203 -0.00000 0.00000 -0.00000 -0.00000 1.93203 A19 1.91832 -0.00000 0.00000 -0.00000 0.00000 1.91832 A20 1.90455 0.00000 -0.00000 -0.00000 -0.00000 1.90455 A21 1.91323 0.00000 -0.00000 0.00000 -0.00000 1.91323 A22 1.93146 -0.00000 -0.00000 -0.00000 -0.00000 1.93146 A23 1.86668 0.00000 0.00000 0.00000 0.00000 1.86668 A24 1.92012 -0.00000 0.00000 -0.00000 -0.00000 1.92012 A25 1.90626 -0.00000 0.00000 -0.00000 -0.00000 1.90626 A26 1.92525 0.00000 0.00000 -0.00000 0.00000 1.92525 A27 1.93770 0.00000 -0.00000 0.00000 0.00000 1.93770 A28 1.92767 -0.00000 -0.00000 -0.00000 -0.00000 1.92767 A29 1.88702 0.00000 0.00000 0.00000 0.00000 1.88702 A30 1.91087 0.00000 0.00000 0.00000 0.00000 1.91087 A31 1.91011 -0.00000 0.00000 0.00000 0.00000 1.91011 A32 1.88964 0.00000 0.00000 -0.00000 0.00000 1.88964 A33 1.91705 0.00000 0.00000 0.00000 0.00000 1.91705 A34 1.92474 -0.00000 -0.00000 -0.00000 -0.00000 1.92474 A35 1.92856 -0.00000 -0.00000 0.00000 -0.00000 1.92856 A36 1.90015 -0.00000 -0.00000 -0.00000 -0.00000 1.90015 A37 1.89871 -0.00000 -0.00000 -0.00000 -0.00000 1.89871 A38 1.89408 0.00000 0.00000 -0.00000 -0.00000 1.89408 A39 1.98777 0.00000 0.00000 0.00000 0.00000 1.98777 A40 2.13580 0.00000 0.00000 0.00000 0.00000 2.13580 A41 2.15944 -0.00000 -0.00000 -0.00000 -0.00000 2.15944 A42 1.92602 0.00000 -0.00000 0.00000 -0.00000 1.92602 A43 2.11003 0.00000 0.00000 0.00000 0.00000 2.11004 A44 2.24687 -0.00000 -0.00000 -0.00000 -0.00000 2.24687 A45 1.99397 -0.00000 0.00000 -0.00000 0.00000 1.99397 A46 2.08477 -0.00000 -0.00000 -0.00000 -0.00000 2.08477 A47 2.20435 0.00000 -0.00000 0.00000 0.00000 2.20435 A48 2.11087 0.00000 0.00000 0.00000 0.00000 2.11087 A49 2.09072 -0.00000 -0.00000 -0.00000 -0.00000 2.09072 A50 2.08159 0.00000 0.00000 0.00000 0.00000 2.08159 A51 2.10532 -0.00000 -0.00000 -0.00000 -0.00000 2.10532 A52 2.09789 -0.00000 0.00000 0.00000 0.00000 2.09789 A53 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 A54 2.08665 -0.00000 -0.00000 0.00000 -0.00000 2.08665 A55 2.10323 0.00000 0.00000 -0.00000 -0.00000 2.10323 A56 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A57 2.09026 0.00000 0.00000 0.00000 0.00000 2.09026 A58 2.09188 -0.00000 -0.00000 -0.00000 -0.00000 2.09188 A59 2.10104 -0.00000 0.00000 0.00000 0.00000 2.10104 A60 2.08712 -0.00000 -0.00000 -0.00000 -0.00000 2.08712 A61 2.09303 0.00000 -0.00000 0.00000 0.00000 2.09303 A62 2.10304 0.00000 0.00000 -0.00000 0.00000 2.10304 A63 2.10460 0.00000 -0.00000 0.00000 -0.00000 2.10460 A64 2.08331 -0.00000 -0.00000 -0.00000 -0.00000 2.08331 A65 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 A66 2.10619 0.00000 0.00000 0.00000 0.00000 2.10619 A67 2.12969 -0.00000 -0.00000 -0.00000 -0.00000 2.12969 A68 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 A69 2.08798 -0.00000 -0.00000 -0.00000 -0.00000 2.08798 A70 2.09456 0.00000 0.00000 0.00000 0.00000 2.09456 A71 2.10063 -0.00000 -0.00000 -0.00000 -0.00000 2.10063 A72 2.06855 -0.00000 -0.00000 -0.00000 -0.00000 2.06855 A73 2.07361 -0.00000 -0.00000 -0.00000 -0.00000 2.07361 A74 2.14102 0.00000 0.00000 0.00000 0.00000 2.14102 A75 2.06273 -0.00000 -0.00000 -0.00000 -0.00000 2.06273 A76 2.09680 0.00000 0.00000 0.00000 0.00000 2.09680 A77 2.12366 0.00000 -0.00000 -0.00000 -0.00000 2.12366 A78 2.07872 -0.00000 -0.00000 -0.00000 -0.00000 2.07872 A79 2.12408 0.00000 -0.00000 -0.00000 -0.00000 2.12408 A80 2.08038 0.00000 0.00000 0.00000 0.00000 2.08038 A81 2.07886 -0.00000 -0.00000 -0.00000 -0.00000 2.07886 A82 2.05521 0.00000 0.00000 0.00000 0.00000 2.05521 A83 2.14905 0.00000 0.00000 0.00000 0.00000 2.14905 A84 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 A85 3.14239 -0.00000 -0.00000 -0.00000 -0.00000 3.14239 D1 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00043 D2 3.12117 0.00000 0.00000 -0.00000 0.00000 3.12117 D3 0.00725 -0.00000 -0.00000 -0.00000 -0.00000 0.00725 D4 -3.11190 -0.00000 0.00000 -0.00000 0.00000 -3.11190 D5 1.22207 -0.00000 0.00000 -0.00000 0.00000 1.22208 D6 -0.89884 0.00000 0.00000 -0.00000 0.00000 -0.89884 D7 -2.99644 -0.00000 0.00000 -0.00000 0.00000 -2.99643 D8 0.00661 -0.00000 0.00000 -0.00000 0.00000 0.00661 D9 3.08373 -0.00000 -0.00000 -0.00000 -0.00000 3.08373 D10 -0.00806 -0.00000 -0.00000 -0.00000 -0.00000 -0.00806 D11 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D12 -3.07813 -0.00000 0.00000 0.00000 0.00000 -3.07813 D13 0.07135 0.00000 0.00000 0.00000 0.00000 0.07135 D14 -1.57687 -0.00000 -0.00000 -0.00000 -0.00000 -1.57687 D15 2.56816 -0.00000 -0.00000 -0.00000 -0.00000 2.56816 D16 0.51503 0.00000 -0.00000 -0.00000 -0.00000 0.51503 D17 1.48623 -0.00000 -0.00000 -0.00000 -0.00000 1.48622 D18 -0.65193 -0.00000 -0.00000 -0.00000 -0.00000 -0.65193 D19 -2.70506 -0.00000 -0.00000 -0.00000 -0.00000 -2.70506 D20 -0.00326 0.00000 0.00000 0.00000 0.00000 -0.00326 D21 3.13163 -0.00000 -0.00000 -0.00000 -0.00000 3.13163 D22 -0.00135 -0.00000 -0.00000 -0.00000 -0.00000 -0.00135 D23 -3.13612 0.00000 0.00000 0.00000 0.00000 -3.13612 D24 0.00556 0.00000 0.00000 0.00000 0.00000 0.00557 D25 3.13887 0.00000 -0.00000 -0.00000 -0.00000 3.13887 D26 -0.00653 -0.00000 -0.00000 -0.00000 -0.00000 -0.00653 D27 -3.12782 -0.00000 -0.00000 0.00000 -0.00000 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D100 0.00408 -0.00000 -0.00000 -0.00000 -0.00000 0.00408 D101 -3.11013 0.00000 0.00000 0.00000 0.00000 -3.11013 D102 0.02546 0.00000 0.00000 0.00000 0.00000 0.02546 D103 0.00023 -0.00000 -0.00000 -0.00000 -0.00000 0.00023 D104 3.13583 -0.00000 0.00000 -0.00000 -0.00000 3.13583 D105 -0.02050 0.00000 0.00000 0.00000 0.00000 -0.02050 D106 3.10838 0.00000 0.00000 -0.00000 0.00000 3.10838 D107 -3.13041 0.00000 0.00000 0.00000 0.00000 -3.13041 D108 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D109 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D110 0.00121 -0.00000 -0.00000 -0.00000 -0.00000 0.00121 D111 0.00507 0.00000 -0.00000 0.00000 0.00000 0.00507 D112 -3.13437 -0.00000 -0.00000 -0.00000 -0.00000 -3.13437 D113 -3.14079 0.00000 -0.00000 -0.00000 -0.00000 -3.14079 D114 -0.00006 -0.00000 -0.00000 -0.00000 -0.00000 -0.00006 D115 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D116 3.13938 0.00000 0.00000 0.00000 0.00000 3.13938 D117 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D118 3.14050 -0.00000 -0.00000 -0.00000 -0.00000 3.14050 D119 -3.14066 0.00000 -0.00000 0.00000 0.00000 -3.14066 D120 -0.00021 -0.00000 -0.00000 -0.00000 -0.00000 -0.00021 D121 3.13044 -0.00000 -0.00000 -0.00000 -0.00000 3.13044 D122 0.00140 -0.00000 -0.00000 -0.00000 -0.00000 0.00140 D123 -0.01003 -0.00000 -0.00000 -0.00000 -0.00000 -0.01003 D124 -3.13907 -0.00000 -0.00000 -0.00000 -0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.508651D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963072 7.943602 6.660923 2 9 0 -2.017619 10.800395 2.891142 3 9 0 2.343914 9.541017 -0.062682 4 8 0 1.107460 8.410657 4.434437 5 7 0 1.136166 11.165361 5.059632 6 7 0 2.178870 10.894562 5.869982 7 7 0 2.712436 12.542361 4.419275 8 7 0 -0.481844 7.355707 6.489846 9 7 0 3.710812 4.230076 12.044759 10 6 0 3.096951 11.744490 5.450728 11 6 0 1.473361 12.143678 4.199516 12 6 0 -0.086385 10.390970 5.135931 13 6 0 -0.045357 9.171864 4.179309 14 6 0 -1.329333 8.305123 4.363566 15 6 0 -1.300565 7.076333 3.444775 16 6 0 -1.461624 7.858340 5.796294 17 6 0 -2.194860 7.254225 8.033322 18 6 0 -0.875567 7.013292 7.768697 19 6 0 2.937373 4.703022 11.324610 20 6 0 0.107869 6.426485 8.697198 21 6 0 -0.142412 6.376766 10.074657 22 6 0 0.779875 5.809655 10.939791 23 6 0 1.975710 5.289869 10.430405 24 6 0 2.242097 5.342171 9.058076 25 6 0 1.310306 5.908359 8.200775 26 6 0 0.057526 9.665801 2.741241 27 6 0 1.171725 9.358321 1.961512 28 6 0 1.260261 9.850195 0.668261 29 6 0 0.278754 10.647981 0.102639 30 6 0 -0.837664 10.960988 0.871645 31 6 0 -0.925916 10.468062 2.162621 32 1 0 4.074903 11.795131 5.907725 33 1 0 0.791968 12.527169 3.452296 34 1 0 0.984167 7.984355 5.301525 35 1 0 -2.195672 8.924095 4.116280 36 1 0 -2.751517 7.048804 8.935517 37 1 0 -1.056114 6.799174 10.478816 38 1 0 0.585218 5.774236 12.005613 39 1 0 3.171177 4.938516 8.671776 40 1 0 1.505895 5.946653 7.135451 41 1 0 1.964078 8.743451 2.368304 42 1 0 0.391091 11.011754 -0.911540 43 1 0 -1.638637 11.581025 0.486663 44 1 0 -0.933301 11.037684 4.900454 45 1 0 -0.173295 10.049973 6.169146 46 1 0 -0.411242 6.478194 3.653638 47 1 0 -2.187179 6.460189 3.608848 48 1 0 -1.280149 7.382881 2.396567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823525 0.000000 3 F 8.713364 5.416095 0.000000 4 O 4.663112 4.225958 4.799022 0.000000 5 N 5.454137 3.844725 5.507745 2.824905 0.000000 6 N 5.981080 5.147123 6.087349 3.062433 1.348047 7 N 7.641005 5.267168 5.406645 4.432512 2.188793 8 N 2.555656 5.212979 7.462983 2.804195 4.379147 9 N 9.344340 12.640123 13.291525 9.064861 10.174428 10 C 7.255012 5.796690 5.984985 4.013149 2.081592 11 C 6.586434 3.962726 5.069323 3.758261 1.345588 12 C 4.073148 2.989376 5.801237 2.416402 1.449184 13 C 4.022449 2.863792 4.882559 1.404818 2.478910 14 C 2.842121 2.977944 5.883184 2.440107 3.839812 15 C 3.722860 3.832664 5.626647 2.925480 5.026487 16 C 1.734704 4.171897 7.186177 2.959714 4.269377 17 C 1.717227 6.248900 9.559036 5.019425 5.935954 18 C 2.539747 6.279886 8.836569 4.123386 5.350306 19 C 8.189419 11.526200 12.386639 8.035523 9.179114 20 C 3.984812 7.573577 9.562202 4.807000 6.061866 21 C 4.697305 8.642209 10.906876 6.124620 7.050948 22 C 6.072239 9.874928 11.722786 7.013712 7.961583 23 C 6.755950 10.156429 11.327521 6.815043 8.004464 24 C 6.293454 9.271918 10.041360 5.664013 7.149838 25 C 4.977460 7.949799 9.085664 4.526361 6.126433 26 C 5.239646 2.369810 3.620100 2.354710 2.964302 27 C 6.417354 3.621561 2.346225 2.649066 3.586782 28 C 7.575199 4.072908 1.343195 4.034811 4.585761 29 C 7.799628 3.615565 2.348954 4.945386 5.057136 30 C 6.865691 2.344451 3.607177 4.793869 4.634329 31 C 5.545956 1.353885 4.062410 3.678136 3.623683 32 H 8.058205 6.870815 6.612345 4.736133 3.122827 33 H 6.738301 3.345209 4.866283 4.243796 2.134601 34 H 4.174963 4.769774 5.748637 0.974052 3.193809 35 H 2.832927 2.247925 6.200981 3.357905 4.124844 36 H 2.453405 7.151749 10.636829 6.083262 6.861677 37 H 4.418428 8.631747 11.410569 6.619097 7.296385 38 H 6.772165 10.728962 12.764224 8.034063 8.809905 39 H 7.120610 9.731442 9.907479 5.854036 7.480806 40 H 4.917788 7.347660 8.089181 3.677709 5.628555 41 H 6.583551 4.512016 2.586519 2.261294 3.714073 42 H 8.832110 4.506323 2.587884 5.988185 6.019438 43 H 7.287418 2.556273 4.508229 5.759966 5.365106 44 H 4.097873 2.295515 6.132934 3.359040 2.079503 45 H 3.530084 3.835358 6.740257 2.708673 2.046900 46 H 4.207495 4.673678 5.548226 2.578859 5.132331 47 H 3.481046 4.402413 6.595638 3.916703 5.940374 48 H 4.618590 3.530987 4.882550 3.303016 5.218970 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470696 6.433667 0.000000 9 N 9.213582 11.324260 7.629220 0.000000 10 C 1.319479 1.359539 5.757512 10.016211 0.000000 11 C 2.201929 1.320056 5.656245 11.365700 2.088283 12 C 2.433889 3.602149 3.346983 10.005360 3.473434 13 C 3.282263 4.361566 2.971115 10.019749 4.255468 14 C 4.613239 5.856039 2.478043 10.050363 5.709917 15 C 5.706747 6.850641 3.165566 10.352526 6.719648 16 C 4.741020 6.423318 1.301393 8.886040 6.000182 17 C 6.087824 8.068908 2.308038 7.753326 7.405101 18 C 5.291404 7.393443 1.381205 6.860457 6.598341 19 C 8.286342 10.449378 6.488662 1.157800 9.171163 20 C 5.678548 7.904956 2.466499 5.386240 6.910525 21 C 6.593794 8.840139 3.731542 4.830830 7.790163 22 C 7.315493 9.569810 4.876907 3.508051 8.409573 23 C 7.228507 9.448550 5.082840 2.596128 8.229003 24 C 6.402889 8.578020 4.250881 3.509153 7.398204 25 C 5.572183 7.763743 2.869477 4.832730 6.694422 26 C 3.974792 4.258984 4.436157 11.377568 4.571693 27 C 4.318624 4.307261 5.220206 11.593866 4.644882 28 C 5.384463 4.840111 6.568732 12.923453 5.462030 29 C 6.077293 5.305170 7.225924 13.985091 6.143828 30 C 5.838429 5.262093 6.684971 13.814206 6.087945 31 C 4.854495 4.757395 5.348723 12.572525 5.350175 32 H 2.099379 2.151779 6.388371 9.748118 1.080648 33 H 3.230186 2.150226 6.131339 12.296008 3.149486 34 H 3.196836 4.953857 1.989093 8.185378 4.315638 35 H 5.108310 6.105177 3.321274 10.944458 6.143878 36 H 6.963912 8.968300 3.350659 7.705473 8.270296 37 H 6.962663 9.159924 4.068341 5.637023 8.184483 38 H 8.148831 10.386776 5.836383 3.486446 9.215164 39 H 6.656516 8.724258 4.893689 3.488568 7.530069 40 H 5.151321 7.234412 2.520584 5.648859 6.243770 41 H 4.115235 4.381580 4.989537 10.819215 4.448705 42 H 7.014195 6.012403 8.301157 14.995913 6.952484 43 H 6.635112 5.943184 7.431668 14.705191 6.862540 44 H 3.262832 3.973284 4.035707 10.906530 4.128596 45 H 2.517044 4.195413 2.730773 9.136757 3.752602 46 H 5.578993 6.864232 2.969695 9.615419 6.578056 47 H 6.621085 7.852123 3.465583 10.532060 7.696647 48 H 6.030035 6.830250 4.170487 11.310945 6.892789 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337454 1.550170 0.000000 14 C 4.755683 2.547984 1.560059 0.000000 15 C 5.826001 3.914212 2.550752 1.534577 0.000000 16 C 5.433965 2.956616 2.519087 1.506595 2.483368 17 C 7.215308 4.762322 4.811560 3.914158 4.678265 18 C 6.676629 4.354649 4.269940 3.670102 4.345215 19 C 10.405464 8.932839 8.939942 8.923904 9.256593 20 C 7.401352 5.332682 5.288847 4.937124 5.476671 21 C 8.389594 6.364588 6.525114 6.143607 6.766538 22 C 9.275349 7.444706 7.595365 7.343218 7.880860 23 C 9.276370 7.635766 7.630911 7.538011 7.919877 24 C 8.393871 6.804074 6.610700 6.600956 6.860533 25 C 7.410525 5.606944 5.353548 5.237972 5.549806 26 C 3.204845 2.506216 1.524008 2.531158 3.007443 27 C 3.585786 3.567371 2.536667 3.624138 3.676921 28 C 4.216069 4.697442 3.806866 4.769541 4.686275 29 C 4.522013 5.053059 4.347782 5.121565 5.140116 30 C 4.220701 4.367319 3.843092 4.414620 4.682501 31 C 3.565552 3.090522 2.553928 3.112107 3.645286 32 H 3.131690 4.459109 5.181264 6.615917 7.564973 33 H 1.081526 2.858230 3.533799 4.812069 5.838695 34 H 4.330555 2.639184 1.931182 2.516931 3.080913 35 H 4.882054 2.764146 2.165460 1.093078 2.160176 36 H 8.138615 5.719253 5.869599 4.950120 5.679284 37 H 8.625056 6.510591 6.806987 6.303873 7.043741 38 H 10.114038 8.304085 8.555264 8.274768 8.862256 39 H 8.648587 7.269330 6.960574 7.081618 7.203352 40 H 6.857397 5.126927 4.641890 4.613485 4.772156 41 H 3.893031 3.818177 2.738815 3.875534 3.820467 42 H 5.345602 6.097972 5.430693 6.173528 6.109560 43 H 4.877129 5.043948 4.688095 5.085035 5.399720 44 H 2.739810 1.091309 2.188556 2.812824 4.236293 45 H 3.312782 1.091497 2.178737 2.764244 4.187537 46 H 5.995617 4.196729 2.768765 2.164384 1.091919 47 H 6.786051 4.711300 3.502286 2.170087 1.092080 48 H 5.787714 4.240022 2.811288 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430408 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737537 6.609163 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715906 3.024818 2.502025 3.721408 1.400894 22 C 5.973021 4.402657 3.774264 2.455102 2.421011 23 C 6.315639 5.195994 4.264347 1.438328 2.790114 24 C 5.539664 4.938892 3.764966 2.455422 2.420930 25 C 4.155424 3.758401 2.487088 3.722705 1.400266 26 C 3.861099 6.236590 5.760363 10.324579 6.780053 27 C 4.887742 7.254515 6.588927 10.604571 7.422729 28 C 6.137823 8.539382 7.938889 11.952567 8.804182 29 C 6.574855 8.973966 8.562235 12.974723 9.576882 30 C 5.853881 8.177511 7.947016 12.754510 9.093680 31 C 4.505688 6.812056 6.585292 11.493596 7.752661 32 H 6.794400 8.027946 7.129961 8.996368 7.234700 33 H 5.689549 7.596767 7.198251 11.304573 8.074362 34 H 2.498514 4.254646 3.238597 7.131600 3.837375 35 H 2.120639 4.258131 4.328279 9.804368 5.703434 36 H 3.489110 1.079825 2.209507 6.601055 2.936011 37 H 4.817912 2.735736 2.724553 4.588809 2.160536 38 H 6.862120 5.069349 4.649797 2.672808 3.405717 39 H 6.185193 5.879157 4.636420 2.673509 3.405666 40 H 3.775454 4.026351 2.685159 4.598348 2.150296 41 H 4.926457 7.183800 6.342025 9.873591 6.990618 42 H 7.640132 10.040753 9.640469 14.000251 10.650481 43 H 6.487057 8.716802 8.629860 13.627469 9.850505 44 H 3.345128 5.071582 4.942254 9.817323 6.063204 45 H 2.569449 3.921490 3.503309 8.052637 4.427162 46 H 2.756643 4.792196 4.175600 8.556184 5.070468 47 H 2.695584 4.495166 4.396657 9.427707 5.582086 48 H 3.437607 5.711940 5.400006 10.231280 6.522211 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791004 2.428474 1.398923 0.000000 25 C 2.416863 2.791649 2.407601 1.387000 0.000000 26 C 8.039696 9.088887 9.052705 7.960435 6.744950 27 C 8.742982 9.662094 9.429785 8.224133 7.130908 28 C 10.124844 11.048125 10.798514 9.574720 8.501726 29 C 10.856417 11.878737 11.758052 10.592742 9.439700 30 C 10.305042 11.424545 11.465014 10.395849 9.157455 31 C 8.941638 10.082123 10.177887 9.157422 7.889924 32 H 8.031671 8.485566 8.196321 7.411112 6.896025 33 H 9.086043 10.059211 10.122932 9.227775 8.162437 34 H 5.161037 6.046577 5.877825 4.761848 3.580751 35 H 6.797574 8.069320 8.395011 7.546212 6.170061 36 H 2.925184 4.245389 5.260724 5.278617 4.282390 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875633 39 H 3.875114 3.408974 2.155312 1.084138 2.150646 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332249 9.136733 8.770681 7.509930 6.517890 42 H 11.935839 12.948631 12.801981 11.617385 10.484460 43 H 11.011477 12.183013 12.309353 11.289487 10.019129 44 H 7.008711 8.169507 8.489998 7.733552 6.498912 45 H 5.361568 6.453517 6.740560 6.028552 4.845777 46 H 6.427444 7.413078 7.282461 6.126884 4.895396 47 H 6.781940 7.935321 8.076691 7.110734 5.798509 48 H 7.826863 8.927789 8.917616 7.806819 6.524838 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540757 5.471662 6.257552 7.030343 7.084575 33 H 3.038492 3.522534 3.890544 3.874911 3.430508 34 H 3.200153 3.616441 5.002471 5.883955 5.639437 35 H 2.741854 4.021311 4.968900 5.020347 4.064576 36 H 7.287555 8.328412 9.606752 10.007815 9.164827 37 H 8.326332 9.168258 10.531918 11.147207 10.472160 38 H 10.062372 10.680525 12.066676 12.865773 12.364960 39 H 8.198372 8.280104 9.582925 10.695523 10.638751 40 H 5.936237 6.206511 7.557944 8.548029 8.358892 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874755 3.381178 2.166665 1.083613 44 H 2.743356 3.986072 4.912566 4.963867 4.030674 45 H 3.457080 4.471202 5.688122 6.112648 5.416165 46 H 3.348589 3.696512 4.803831 5.520218 5.293086 47 H 4.008415 4.732348 5.658978 5.992656 5.437891 48 H 2.668314 3.178572 3.940604 4.284059 3.914592 31 32 33 34 35 31 C 0.000000 32 H 6.387104 0.000000 33 H 2.975619 4.164453 0.000000 34 H 4.435080 4.943899 4.908538 0.000000 35 H 2.795157 7.125464 4.727474 3.521263 0.000000 36 H 7.803607 8.848455 8.522587 5.294949 5.201031 37 H 9.090478 8.495987 9.251882 5.689617 6.804097 38 H 11.009089 9.252747 10.899729 7.070261 8.938487 39 H 9.472653 7.447810 9.512689 5.041700 8.089528 40 H 7.147439 6.504753 7.574860 2.790647 5.628690 41 H 3.371744 5.127946 4.106751 3.184374 4.515704 42 H 3.388299 7.790156 4.636836 6.936791 6.027324 43 H 2.134360 7.878978 3.949432 6.557289 4.532514 44 H 2.796472 5.164342 2.700423 3.627720 2.583751 45 H 4.097985 4.600120 3.801251 2.521757 3.093844 46 H 4.290346 7.312744 6.170766 2.632721 3.062786 47 H 4.443581 8.541669 6.760774 3.904571 2.515629 48 H 3.114251 7.776423 5.645523 3.731981 2.484137 36 37 38 39 40 36 H 0.000000 37 H 2.306182 0.000000 38 H 4.709969 2.464869 0.000000 39 H 6.292947 4.959580 4.301173 0.000000 40 H 4.751897 4.297531 4.959421 2.479880 0.000000 41 H 8.260566 8.870298 10.178174 7.461125 5.545962 42 H 11.070027 12.230308 13.939948 11.681312 9.573510 43 H 9.652081 11.092725 13.090094 11.586774 9.265021 44 H 5.958087 7.007008 8.971793 8.262533 6.071530 45 H 4.827738 5.469947 7.274725 6.601185 4.537693 46 H 5.805233 6.863085 8.440615 6.355002 4.010108 47 H 5.388724 6.970701 8.869181 7.527331 5.132196 48 H 6.710768 8.106396 9.919733 8.072638 5.681708 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479966 5.961037 4.502697 0.000000 45 H 4.552117 7.167961 6.064813 1.778415 0.000000 46 H 3.524999 6.483653 6.129854 4.755632 4.375157 47 H 4.897466 6.913619 6.022616 4.918731 4.847412 48 H 3.518090 5.187035 4.626085 4.443798 4.750880 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775862 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361360 0.0722607 0.0650451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9199350811 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000009 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2941. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 2984 2517. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2941. Iteration 1 A^-1*A deviation from orthogonality is 3.26D-15 for 2787 2668. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000008 -0.000003320 -0.000001508 2 9 -0.000001011 -0.000001423 -0.000000326 3 9 0.000001366 0.000003418 0.000001105 4 8 0.000000567 0.000001016 0.000000261 5 7 -0.000002260 0.000000905 0.000001133 6 7 -0.000002340 0.000001534 0.000001379 7 7 -0.000003249 0.000002537 0.000002171 8 7 0.000000656 -0.000001036 -0.000000579 9 7 0.000001189 0.000001257 0.000000162 10 6 -0.000002971 0.000002511 0.000002064 11 6 -0.000002819 0.000001344 0.000001508 12 6 -0.000001569 -0.000000331 0.000000361 13 6 -0.000000091 0.000000085 0.000000032 14 6 0.000000654 -0.000001198 -0.000000762 15 6 0.000002202 -0.000000903 -0.000001066 16 6 0.000000490 -0.000001811 -0.000000908 17 6 0.000000082 -0.000003143 -0.000001433 18 6 0.000000472 -0.000001738 -0.000001024 19 6 0.000001268 0.000000571 0.000000111 20 6 0.000000577 -0.000001144 -0.000000657 21 6 0.000000037 -0.000001762 -0.000000869 22 6 0.000000123 -0.000001141 -0.000000560 23 6 0.000000849 0.000000134 -0.000000309 24 6 0.000001471 0.000000749 -0.000000239 25 6 0.000001235 0.000000131 -0.000000359 26 6 0.000000041 0.000000545 0.000000239 27 6 0.000000711 0.000001750 0.000000563 28 6 0.000000735 0.000002243 0.000000770 29 6 0.000000251 0.000001492 0.000000593 30 6 -0.000000322 0.000000241 0.000000227 31 6 -0.000000447 -0.000000169 0.000000018 32 1 -0.000003183 0.000003306 0.000002479 33 1 -0.000002862 0.000001015 0.000001340 34 1 0.000000547 0.000000622 0.000000118 35 1 0.000000159 -0.000001979 -0.000000951 36 1 -0.000000079 -0.000003850 -0.000001708 37 1 -0.000000491 -0.000002750 -0.000001074 38 1 -0.000000182 -0.000001679 -0.000000662 39 1 0.000001998 0.000001704 0.000000158 40 1 0.000001683 0.000000617 -0.000000238 41 1 0.000001078 0.000002366 0.000000737 42 1 0.000000351 0.000001882 0.000000743 43 1 -0.000000738 -0.000000380 0.000000069 44 1 -0.000002081 -0.000000992 0.000000181 45 1 -0.000001710 -0.000000669 0.000000241 46 1 0.000002628 -0.000000177 -0.000000887 47 1 0.000002652 -0.000001782 -0.000001645 48 1 0.000002324 -0.000000597 -0.000001000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003850 RMS 0.000001445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000054 Search for a local minimum. Step number 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= 6.37D-12 DEPred=-1.51D-11 R=-4.22D-01 Trust test=-4.22D-01 RLast= 3.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04585 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-5.95268925D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21330452D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002449 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 0.00000 0.00000 3.27812 R2 3.24509 -0.00000 0.00000 -0.00000 -0.00000 3.24509 R3 2.55847 -0.00000 0.00000 0.00000 0.00000 2.55847 R4 2.53827 0.00000 0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 0.00000 0.00000 -0.00000 -0.00000 2.65472 R6 1.84069 0.00000 0.00000 0.00000 0.00000 1.84069 R7 2.54744 -0.00000 0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 -0.00000 0.00000 0.00000 0.00000 2.54279 R9 2.73856 -0.00000 0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 -0.00000 0.00000 0.00000 0.00000 2.49345 R11 2.56916 0.00000 0.00000 -0.00000 -0.00000 2.56916 R12 2.49454 0.00000 0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 0.00000 0.00000 -0.00000 -0.00000 2.45928 R14 2.61010 -0.00000 0.00000 0.00000 0.00000 2.61010 R15 2.18792 -0.00000 0.00000 -0.00000 -0.00000 2.18792 R16 2.04213 0.00000 0.00000 0.00000 0.00000 2.04213 R17 2.04379 0.00000 0.00000 0.00000 0.00000 2.04379 R18 2.92940 -0.00000 0.00000 0.00000 0.00000 2.92940 R19 2.06227 0.00000 0.00000 -0.00000 -0.00000 2.06227 R20 2.06263 0.00000 0.00000 -0.00000 -0.00000 2.06263 R21 2.94808 0.00000 0.00000 -0.00000 -0.00000 2.94808 R22 2.87996 0.00000 0.00000 0.00000 0.00000 2.87996 R23 2.89993 -0.00000 0.00000 0.00000 0.00000 2.89993 R24 2.84705 0.00000 0.00000 0.00000 0.00000 2.84705 R25 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 R26 2.06343 0.00000 0.00000 0.00000 0.00000 2.06343 R27 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R28 2.06416 0.00000 0.00000 -0.00000 -0.00000 2.06416 R29 2.58320 -0.00000 0.00000 -0.00000 -0.00000 2.58320 R30 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 -0.00000 0.00000 -0.00000 -0.00000 2.78605 R32 2.71805 0.00000 0.00000 0.00000 0.00000 2.71805 R33 2.64731 -0.00000 0.00000 0.00000 0.00000 2.64731 R34 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R35 2.61895 0.00000 0.00000 -0.00000 -0.00000 2.61895 R36 2.04983 -0.00000 0.00000 -0.00000 -0.00000 2.04983 R37 2.64540 0.00000 0.00000 0.00000 0.00000 2.64540 R38 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R39 2.64358 0.00000 0.00000 -0.00000 -0.00000 2.64358 R40 2.62105 0.00000 0.00000 0.00000 0.00000 2.62105 R41 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63477 0.00000 0.00000 0.00000 0.00000 2.63477 R44 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R45 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R46 2.04525 0.00000 0.00000 0.00000 0.00000 2.04525 R47 2.61831 -0.00000 0.00000 -0.00000 -0.00000 2.61831 R48 2.62919 -0.00000 0.00000 0.00000 0.00000 2.62919 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61669 -0.00000 0.00000 -0.00000 -0.00000 2.61669 R51 2.04773 -0.00000 0.00000 -0.00000 -0.00000 2.04773 A1 1.56221 -0.00000 0.00000 -0.00000 -0.00000 1.56220 A2 1.87019 -0.00000 0.00000 -0.00000 -0.00000 1.87019 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11010 -0.00000 0.00000 0.00000 0.00000 2.11010 A5 2.25696 0.00000 0.00000 -0.00000 -0.00000 2.25696 A6 1.79034 0.00000 0.00000 -0.00000 -0.00000 1.79034 A7 1.78701 -0.00000 0.00000 -0.00000 -0.00000 1.78701 A8 1.95474 -0.00000 0.00000 0.00000 0.00000 1.95474 A9 2.00678 0.00000 0.00000 0.00000 0.00000 2.00678 A10 2.12408 0.00000 0.00000 -0.00000 -0.00000 2.12408 A11 2.15231 -0.00000 0.00000 0.00000 0.00000 2.15231 A12 1.92665 -0.00000 0.00000 -0.00000 -0.00000 1.92665 A13 2.14307 0.00000 0.00000 -0.00000 -0.00000 2.14307 A14 2.21343 -0.00000 0.00000 0.00000 0.00000 2.21343 A15 1.94488 -0.00000 0.00000 -0.00000 -0.00000 1.94488 A16 1.90357 0.00000 0.00000 -0.00000 -0.00000 1.90357 A17 1.85871 0.00000 0.00000 0.00000 0.00000 1.85871 A18 1.93203 0.00000 0.00000 0.00000 0.00000 1.93203 A19 1.91832 0.00000 0.00000 -0.00000 -0.00000 1.91832 A20 1.90455 -0.00000 0.00000 0.00000 0.00000 1.90455 A21 1.91323 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.322486D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963082 7.943571 6.660913 2 9 0 -2.017611 10.800412 2.891155 3 9 0 2.343899 9.541007 -0.062693 4 8 0 1.107456 8.410643 4.434427 5 7 0 1.136181 11.165347 5.059632 6 7 0 2.178890 10.894539 5.869973 7 7 0 2.712452 12.542345 4.419272 8 7 0 -0.481845 7.355712 6.489847 9 7 0 3.710820 4.230119 12.044777 10 6 0 3.096971 11.744466 5.450719 11 6 0 1.473375 12.143668 4.199519 12 6 0 -0.086373 10.390961 5.135935 13 6 0 -0.045357 9.171859 4.179308 14 6 0 -1.329338 8.305126 4.363566 15 6 0 -1.300583 7.076341 3.444769 16 6 0 -1.461628 7.858335 5.796292 17 6 0 -2.194870 7.254194 8.033311 18 6 0 -0.875572 7.013283 7.768694 19 6 0 2.937380 4.703055 11.324623 20 6 0 0.107866 6.426486 8.697198 21 6 0 -0.142430 6.376742 10.074653 22 6 0 0.779859 5.809642 10.939791 23 6 0 1.975714 5.289891 10.430413 24 6 0 2.242116 5.342218 9.058088 25 6 0 1.310322 5.908394 8.200783 26 6 0 0.057523 9.665801 2.741241 27 6 0 1.171716 9.358314 1.961506 28 6 0 1.260252 9.850192 0.668257 29 6 0 0.278749 10.647989 0.102642 30 6 0 -0.837662 10.961003 0.871654 31 6 0 -0.925913 10.468074 2.162628 32 1 0 4.074926 11.795100 5.907709 33 1 0 0.791978 12.527165 3.452306 34 1 0 0.984164 7.984344 5.301517 35 1 0 -2.195674 8.924106 4.116287 36 1 0 -2.751531 7.048761 8.935501 37 1 0 -1.056147 6.799122 10.478807 38 1 0 0.585190 5.774204 12.005611 39 1 0 3.171211 4.938590 8.671794 40 1 0 1.505923 5.946707 7.135462 41 1 0 1.964066 8.743435 2.368292 42 1 0 0.391085 11.011765 -0.911537 43 1 0 -1.638632 11.581049 0.486677 44 1 0 -0.933287 11.037680 4.900467 45 1 0 -0.173278 10.049960 6.169149 46 1 0 -0.411263 6.478195 3.653624 47 1 0 -2.187200 6.460202 3.608843 48 1 0 -1.280170 7.382894 2.396562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823539 0.000000 3 F 8.713364 5.416095 0.000000 4 O 4.663119 4.225959 4.799021 0.000000 5 N 5.454164 3.844721 5.507746 2.824907 0.000000 6 N 5.981109 5.147119 6.087347 3.062433 1.348047 7 N 7.641032 5.267160 5.406651 4.432516 2.188793 8 N 2.555656 5.212976 7.462984 2.804195 4.379137 9 N 9.344340 12.640114 13.291532 9.064861 10.174399 10 C 7.255041 5.796685 5.984986 4.013153 2.081592 11 C 6.586457 3.962718 5.069330 3.758265 1.345588 12 C 4.073172 2.989376 5.801238 2.416402 1.449184 13 C 4.022459 2.863793 4.882559 1.404818 2.478910 14 C 2.842120 2.977947 5.883182 2.440107 3.839812 15 C 3.722845 3.832665 5.626643 2.925480 5.026487 16 C 1.734704 4.171901 7.186176 2.959715 4.269380 17 C 1.717227 6.248908 9.559038 5.019432 5.935974 18 C 2.539747 6.279887 8.836571 4.123390 5.350308 19 C 8.189420 11.526191 12.386644 8.035523 9.179087 20 C 3.984813 7.573574 9.562205 4.807002 6.061858 21 C 4.697303 8.642211 10.906887 6.124632 7.050958 22 C 6.072238 9.874927 11.722797 7.013721 7.961584 23 C 6.755950 10.156422 11.327525 6.815043 8.004442 24 C 6.293456 9.271905 10.041356 5.664003 7.149795 25 C 4.977462 7.949788 9.085659 4.526350 6.126394 26 C 5.239653 2.369810 3.620101 2.354710 2.964300 27 C 6.417358 3.621561 2.346225 2.649065 3.586783 28 C 7.575202 4.072908 1.343195 4.034810 4.585761 29 C 7.799632 3.615565 2.348954 4.945385 5.057133 30 C 6.865699 2.344451 3.607177 4.793869 4.634326 31 C 5.545966 1.353885 4.062410 3.678136 3.623680 32 H 8.058235 6.870809 6.612344 4.736137 3.122827 33 H 6.738321 3.345199 4.866294 4.243801 2.134601 34 H 4.174970 4.769774 5.748637 0.974052 3.193806 35 H 2.832929 2.247928 6.200980 3.357905 4.124842 36 H 2.453405 7.151759 10.636832 6.083270 6.861702 37 H 4.418425 8.631755 11.410585 6.619116 7.296415 38 H 6.772163 10.728963 12.764240 8.034077 8.809917 39 H 7.120612 9.731425 9.907470 5.854017 7.480746 40 H 4.917792 7.347645 8.089167 3.677682 5.628497 41 H 6.583553 4.512016 2.586519 2.261293 3.714076 42 H 8.832114 4.506323 2.587884 5.988184 6.019436 43 H 7.287427 2.556273 4.508229 5.759966 5.365101 44 H 4.097896 2.295515 6.132938 3.359040 2.079502 45 H 3.530115 3.835360 6.740257 2.708671 2.046900 46 H 4.207481 4.673679 5.548220 2.578859 5.132332 47 H 3.481021 4.402416 6.595634 3.916704 5.940374 48 H 4.618576 3.530988 4.882546 3.303017 5.218970 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470688 6.433660 0.000000 9 N 9.213550 11.324229 7.629221 0.000000 10 C 1.319479 1.359539 5.757506 10.016178 0.000000 11 C 2.201929 1.320056 5.656237 11.365672 2.088283 12 C 2.433889 3.602149 3.346971 10.005336 3.473434 13 C 3.282263 4.361568 2.971112 10.019744 4.255469 14 C 4.613240 5.856039 2.478044 10.050367 5.709919 15 C 5.706748 6.850643 3.165577 10.352549 6.719650 16 C 4.741026 6.423323 1.301393 8.886041 6.000188 17 C 6.087849 8.068929 2.308038 7.753326 7.405127 18 C 5.291410 7.393447 1.381205 6.860458 6.598348 19 C 8.286313 10.449350 6.488663 1.157800 9.171133 20 C 5.678541 7.904951 2.466499 5.386241 6.910520 21 C 6.593811 8.840155 3.731544 4.830829 7.790182 22 C 7.315499 9.569816 4.876908 3.508050 8.409581 23 C 7.228483 9.448528 5.082841 2.596128 8.228980 24 C 6.402839 8.577975 4.250881 3.509154 7.398153 25 C 5.572138 7.763704 2.869476 4.832731 6.694378 26 C 3.974790 4.258984 4.436156 11.377566 4.571691 27 C 4.318622 4.307266 5.220206 11.593868 4.644882 28 C 5.384460 4.840113 6.568733 12.923456 5.462028 29 C 6.077288 5.305167 7.225925 13.985091 6.143823 30 C 5.838424 5.262086 6.684970 13.814202 6.087938 31 C 4.854491 4.757389 5.348721 12.572519 5.350170 32 H 2.099379 2.151779 6.388366 9.748083 1.080648 33 H 3.230186 2.150226 6.131330 12.295982 3.149486 34 H 3.196833 4.953858 1.989093 8.185378 4.315638 35 H 5.108309 6.105174 3.321273 10.944457 6.143877 36 H 6.963944 8.968328 3.350659 7.705473 8.270328 37 H 6.962704 9.159962 4.068343 5.637022 8.184527 38 H 8.148850 10.386795 5.836384 3.486444 9.215187 39 H 6.656443 8.724190 4.893689 3.488570 7.529993 40 H 5.151251 7.234351 2.520583 5.648860 6.243701 41 H 4.115236 4.381589 4.989536 10.819221 4.448709 42 H 7.014190 6.012399 8.301157 14.995914 6.952479 43 H 6.635106 5.943175 7.431667 14.705185 6.862532 44 H 3.262832 3.973283 4.035693 10.906502 4.128595 45 H 2.517044 4.195413 2.730757 9.136726 3.752602 46 H 5.578995 6.864235 2.969710 9.615449 6.578059 47 H 6.621087 7.852124 3.465596 10.532089 7.696650 48 H 6.030035 6.830251 4.170497 11.310969 6.892790 11 12 13 14 15 11 C 0.000000 12 C 2.526196 0.000000 13 C 3.337455 1.550170 0.000000 14 C 4.755682 2.547984 1.560059 0.000000 15 C 5.826001 3.914212 2.550752 1.534577 0.000000 16 C 5.433968 2.956618 2.519089 1.506595 2.483367 17 C 7.215326 4.762337 4.811568 3.914158 4.678258 18 C 6.676631 4.354648 4.269941 3.670103 4.345220 19 C 10.405438 8.932817 8.939936 8.923907 9.256614 20 C 7.401344 5.332671 5.288845 4.937126 5.476682 21 C 8.389604 6.364592 6.525120 6.143609 6.766544 22 C 9.275350 7.444702 7.595369 7.343221 7.880871 23 C 9.276349 7.635746 7.630906 7.538014 7.919896 24 C 8.393830 6.804040 6.610687 6.600958 6.860558 25 C 7.410489 5.606911 5.353535 5.237974 5.549828 26 C 3.204846 2.506217 1.524008 2.531158 3.007442 27 C 3.585792 3.567372 2.536667 3.624137 3.676918 28 C 4.216073 4.697444 3.806866 4.769540 4.686272 29 C 4.522012 5.053060 4.347782 5.121565 5.140114 30 C 4.220696 4.367319 3.843092 4.414621 4.682501 31 C 3.565547 3.090523 2.553928 3.112109 3.645286 32 H 3.131690 4.459109 5.181265 6.615918 7.564976 33 H 1.081526 2.858229 3.533800 4.812067 5.838695 34 H 4.330555 2.639180 1.931181 2.516932 3.080917 35 H 4.882051 2.764145 2.165460 1.093078 2.160176 36 H 8.138638 5.719272 5.869608 4.950119 5.679274 37 H 8.625086 6.510610 6.807001 6.303876 7.043741 38 H 10.114050 8.304089 8.555271 8.274771 8.862264 39 H 8.648529 7.269285 6.960554 7.081620 7.203382 40 H 6.857343 5.126881 4.641866 4.613486 4.772186 41 H 3.893040 3.818179 2.738815 3.875531 3.820463 42 H 5.345601 6.097973 5.430694 6.173529 6.109558 43 H 4.877122 5.043948 4.688096 5.085037 5.399720 44 H 2.739809 1.091309 2.188556 2.812823 4.236292 45 H 3.312781 1.091497 2.178736 2.764245 4.187537 46 H 5.995619 4.196729 2.768764 2.164383 1.091919 47 H 6.786052 4.711301 3.502286 2.170088 1.092080 48 H 5.787714 4.240022 2.811288 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430408 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737539 6.609163 5.702665 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715906 3.024816 2.502025 3.721408 1.400894 22 C 5.973022 4.402656 3.774263 2.455102 2.421011 23 C 6.315640 5.195994 4.264348 1.438329 2.790114 24 C 5.539664 4.938894 3.764967 2.455423 2.420930 25 C 4.155425 3.758403 2.487089 3.722705 1.400266 26 C 3.861100 6.236596 5.760365 10.324576 6.780053 27 C 4.887742 7.254518 6.588929 10.604572 7.422731 28 C 6.137823 8.539385 7.938892 11.952570 8.804184 29 C 6.574857 8.973970 8.562237 12.974722 9.576883 30 C 5.853883 8.177516 7.947018 12.754506 9.093680 31 C 4.505690 6.812062 6.585293 11.493591 7.752660 32 H 6.794407 8.027973 7.129970 8.996337 7.234697 33 H 5.689551 7.596781 7.198251 11.304548 8.074354 34 H 2.498516 4.254653 3.238601 7.131599 3.837378 35 H 2.120639 4.258132 4.328278 9.804368 5.703433 36 H 3.489110 1.079825 2.209507 6.601056 2.936012 37 H 4.817913 2.735732 2.724552 4.588809 2.160536 38 H 6.862121 5.069346 4.649797 2.672808 3.405717 39 H 6.185194 5.879159 4.636420 2.673509 3.405666 40 H 3.775455 4.026354 2.685160 4.598348 2.150296 41 H 4.926456 7.183803 6.342027 9.873595 6.990621 42 H 7.640133 10.040757 9.640471 14.000251 10.650482 43 H 6.487059 8.716808 8.629862 13.627463 9.850504 44 H 3.345128 5.071594 4.942249 9.817297 6.063190 45 H 2.569452 3.921510 3.503308 8.052608 4.427148 46 H 2.756643 4.792190 4.175607 8.556211 5.070484 47 H 2.695583 4.495153 4.396661 9.427733 5.582098 48 H 3.437607 5.711933 5.400010 10.231302 6.522222 21 22 23 24 25 21 C 0.000000 22 C 1.385887 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791004 2.428474 1.398923 0.000000 25 C 2.416862 2.791649 2.407601 1.387000 0.000000 26 C 8.039703 9.088892 9.052702 7.960426 6.744940 27 C 8.742992 9.662103 9.429786 8.224127 7.130900 28 C 10.124854 11.048133 10.798516 9.574715 8.501720 29 C 10.856424 11.878743 11.758051 10.592735 9.439693 30 C 10.305047 11.424548 11.465011 10.395840 9.157447 31 C 8.941643 10.082125 10.177883 9.157411 7.889914 32 H 8.031694 8.485578 8.196298 7.411058 6.895980 33 H 9.086049 10.059210 10.122912 9.227739 8.162404 34 H 5.161049 6.046586 5.877825 4.761838 3.580739 35 H 6.797573 8.069318 8.395010 7.546211 6.170060 36 H 2.925181 4.245387 5.260725 5.278620 4.282393 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875633 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145665 1.083807 41 H 8.332260 9.136744 8.770684 7.509924 6.517883 42 H 11.935847 12.948637 12.801981 11.617379 10.484454 43 H 11.011481 12.183014 12.309348 11.289478 10.019120 44 H 7.008709 8.169498 8.489975 7.733517 6.498880 45 H 5.361571 6.453510 6.740534 6.028510 4.845737 46 H 6.427455 7.413094 7.282486 6.126916 4.895425 47 H 6.781943 7.935331 8.076714 7.110767 5.798540 48 H 7.826869 8.927800 8.917635 7.806843 6.524859 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540755 5.471661 6.257549 7.030336 7.084567 33 H 3.038494 3.522543 3.890552 3.874914 3.430504 34 H 3.200153 3.616441 5.002471 5.883955 5.639436 35 H 2.741853 4.021310 4.968900 5.020347 4.064577 36 H 7.287561 8.328416 9.606755 10.007819 9.164833 37 H 8.326346 9.168274 10.531933 11.147220 10.472171 38 H 10.062381 10.680538 12.066689 12.865782 12.364966 39 H 8.198356 8.280091 9.582913 10.695511 10.638737 40 H 5.936220 6.206494 7.557929 8.548015 8.358879 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874755 3.381178 2.166664 1.083613 44 H 2.743359 3.986076 4.912570 4.963871 4.030677 45 H 3.457080 4.471201 5.688122 6.112649 5.416166 46 H 3.348587 3.696508 4.803826 5.520215 5.293085 47 H 4.008414 4.732345 5.658976 5.992655 5.437892 48 H 2.668313 3.178569 3.940602 4.284057 3.914591 31 32 33 34 35 31 C 0.000000 32 H 6.387099 0.000000 33 H 2.975614 4.164453 0.000000 34 H 4.435080 4.943900 4.908538 0.000000 35 H 2.795159 7.125463 4.727470 3.521263 0.000000 36 H 7.803614 8.848490 8.522605 5.294957 5.201031 37 H 9.090489 8.496037 9.251905 5.689635 6.804097 38 H 11.009094 9.252776 10.899737 7.070274 8.938486 39 H 9.472638 7.447725 9.512638 5.041682 8.089527 40 H 7.147424 6.504680 7.574813 2.790618 5.628690 41 H 3.371744 5.127950 4.106762 3.184374 4.515702 42 H 3.388299 7.790148 4.636839 6.936790 6.027325 43 H 2.134360 7.878969 3.949425 6.557288 4.532517 44 H 2.796475 5.164341 2.700421 3.627716 2.583749 45 H 4.097986 4.600120 3.801250 2.521751 3.093845 46 H 4.290346 7.312747 6.170767 2.632727 3.062786 47 H 4.443582 8.541672 6.760773 3.904575 2.515630 48 H 3.114251 7.776424 5.645523 3.731986 2.484137 36 37 38 39 40 36 H 0.000000 37 H 2.306173 0.000000 38 H 4.709965 2.464869 0.000000 39 H 6.292951 4.959580 4.301173 0.000000 40 H 4.751903 4.297531 4.959421 2.479879 0.000000 41 H 8.260570 8.870315 10.178190 7.461112 5.545944 42 H 11.070031 12.230321 13.939958 11.681301 9.573498 43 H 9.652088 11.092735 13.090098 11.586759 9.265008 44 H 5.958103 7.007021 8.971790 8.262488 6.071487 45 H 4.827762 5.469968 7.274727 6.601132 4.537639 46 H 5.805224 6.863089 8.440628 6.355040 4.010147 47 H 5.388707 6.970692 8.869186 7.527373 5.132239 48 H 6.710758 8.106396 9.919742 8.072667 5.681736 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479969 5.961042 4.502699 0.000000 45 H 4.552116 7.167962 6.064815 1.778415 0.000000 46 H 3.524993 6.483650 6.129854 4.755631 4.375157 47 H 4.897461 6.913618 6.022618 4.918730 4.847413 48 H 3.518087 5.187033 4.626085 4.443797 4.750880 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775862 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361359 0.0722609 0.0650451 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9198244238 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3089. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1282 695. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3089. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3101 1636. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 0.000000141 -0.000003439 -0.000001602 2 9 -0.000000997 -0.000001452 -0.000000294 3 9 0.000001424 0.000003419 0.000001070 4 8 0.000000539 0.000000833 0.000000509 5 7 -0.000002415 0.000001041 0.000001065 6 7 -0.000002271 0.000001636 0.000001527 7 7 -0.000003260 0.000002587 0.000002228 8 7 0.000000733 -0.000001189 -0.000000813 9 7 0.000001271 0.000001188 0.000000123 10 6 -0.000002874 0.000002427 0.000001996 11 6 -0.000002806 0.000001229 0.000001437 12 6 -0.000001530 -0.000000484 0.000000294 13 6 -0.000000169 0.000000317 -0.000000000 14 6 0.000000625 -0.000001300 -0.000000760 15 6 0.000002254 -0.000000915 -0.000001045 16 6 0.000000285 -0.000001529 -0.000000911 17 6 0.000000040 -0.000002908 -0.000001352 18 6 0.000000448 -0.000001804 -0.000000969 19 6 0.000000987 0.000000750 0.000000032 20 6 0.000000589 -0.000001178 -0.000000620 21 6 0.000000055 -0.000001715 -0.000000877 22 6 0.000000344 -0.000001226 -0.000000571 23 6 0.000000875 0.000000101 -0.000000251 24 6 0.000001432 0.000000712 -0.000000129 25 6 0.000001274 0.000000067 -0.000000351 26 6 0.000000068 0.000000544 0.000000182 27 6 0.000000685 0.000001805 0.000000562 28 6 0.000000667 0.000002226 0.000000920 29 6 0.000000268 0.000001495 0.000000539 30 6 -0.000000337 0.000000239 0.000000170 31 6 -0.000000416 -0.000000298 0.000000164 32 1 -0.000003199 0.000003329 0.000002500 33 1 -0.000002827 0.000001014 0.000001355 34 1 0.000000650 0.000000671 0.000000063 35 1 0.000000148 -0.000002012 -0.000000945 36 1 -0.000000039 -0.000003858 -0.000001684 37 1 -0.000000492 -0.000002697 -0.000001078 38 1 -0.000000170 -0.000001644 -0.000000701 39 1 0.000001957 0.000001675 0.000000154 40 1 0.000001642 0.000000608 -0.000000270 41 1 0.000001068 0.000002414 0.000000720 42 1 0.000000348 0.000001887 0.000000734 43 1 -0.000000771 -0.000000379 0.000000058 44 1 -0.000002081 -0.000000988 0.000000139 45 1 -0.000001740 -0.000000645 0.000000239 46 1 0.000002587 -0.000000174 -0.000000930 47 1 0.000002651 -0.000001771 -0.000001635 48 1 0.000002339 -0.000000606 -0.000000990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003858 RMS 0.000001444 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 0.000000061 Search for a local minimum. Step number 269 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 269 DE= -2.23D-11 DEPred=-1.32D-11 R= 1.68D+00 Trust test= 1.68D+00 RLast= 6.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04585 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-6.55632901D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21330452D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002996 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27812 -0.00000 0.00000 -0.00000 -0.00000 3.27811 R2 3.24509 0.00000 0.00000 0.00000 0.00000 3.24509 R3 2.55847 -0.00000 0.00000 -0.00000 -0.00000 2.55847 R4 2.53827 0.00000 0.00000 0.00000 0.00000 2.53827 R5 2.65472 0.00000 0.00000 0.00000 0.00000 2.65472 R6 1.84069 -0.00000 0.00000 -0.00000 -0.00000 1.84069 R7 2.54744 0.00000 0.00000 0.00000 0.00000 2.54744 R8 2.54279 -0.00000 0.00000 -0.00000 -0.00000 2.54279 R9 2.73856 0.00000 0.00000 0.00000 0.00000 2.73856 R10 2.49345 -0.00000 0.00000 -0.00000 -0.00000 2.49345 R11 2.56916 -0.00000 0.00000 0.00000 0.00000 2.56916 R12 2.49454 0.00000 0.00000 0.00000 0.00000 2.49454 R13 2.45928 0.00000 0.00000 0.00000 0.00000 2.45928 R14 2.61010 -0.00000 0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 0.00000 0.00000 0.00000 0.00000 2.18792 R16 2.04213 -0.00000 0.00000 0.00000 0.00000 2.04213 R17 2.04379 -0.00000 0.00000 -0.00000 -0.00000 2.04379 R18 2.92940 -0.00000 0.00000 -0.00000 -0.00000 2.92940 R19 2.06227 0.00000 0.00000 0.00000 0.00000 2.06227 R20 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R21 2.94808 0.00000 0.00000 0.00000 0.00000 2.94809 R22 2.87996 -0.00000 0.00000 -0.00000 -0.00000 2.87996 R23 2.89993 -0.00000 0.00000 -0.00000 -0.00000 2.89993 R24 2.84705 -0.00000 0.00000 -0.00000 -0.00000 2.84705 R25 2.06562 -0.00000 0.00000 -0.00000 -0.00000 2.06562 R26 2.06343 -0.00000 0.00000 -0.00000 -0.00000 2.06343 R27 2.06373 0.00000 0.00000 0.00000 0.00000 2.06373 R28 2.06416 -0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.58320 0.00000 0.00000 0.00000 0.00000 2.58320 R30 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R31 2.78605 0.00000 0.00000 0.00000 0.00000 2.78605 R32 2.71805 -0.00000 0.00000 0.00000 0.00000 2.71805 R33 2.64731 -0.00000 0.00000 -0.00000 -0.00000 2.64731 R34 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R35 2.61895 0.00000 0.00000 0.00000 0.00000 2.61895 R36 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R37 2.64540 -0.00000 0.00000 -0.00000 -0.00000 2.64540 R38 2.04852 -0.00000 0.00000 -0.00000 -0.00000 2.04852 R39 2.64358 -0.00000 0.00000 0.00000 0.00000 2.64358 R40 2.62105 -0.00000 0.00000 -0.00000 -0.00000 2.62105 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63477 -0.00000 0.00000 -0.00000 -0.00000 2.63477 R44 2.63587 -0.00000 0.00000 -0.00000 -0.00000 2.63587 R45 2.62003 -0.00000 0.00000 -0.00000 -0.00000 2.62003 R46 2.04525 -0.00000 0.00000 -0.00000 -0.00000 2.04525 R47 2.61831 0.00000 0.00000 0.00000 0.00000 2.61831 R48 2.62919 0.00000 0.00000 -0.00000 -0.00000 2.62919 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61669 0.00000 0.00000 0.00000 0.00000 2.61670 R51 2.04773 0.00000 0.00000 0.00000 0.00000 2.04773 A1 1.56220 -0.00000 0.00000 0.00000 0.00000 1.56220 A2 1.87019 0.00000 0.00000 0.00000 0.00000 1.87019 A3 1.91396 -0.00000 0.00000 -0.00000 -0.00000 1.91396 A4 2.11010 -0.00000 0.00000 -0.00000 -0.00000 2.11010 A5 2.25696 0.00000 0.00000 0.00000 0.00000 2.25696 A6 1.79034 0.00000 0.00000 0.00000 0.00000 1.79034 A7 1.78701 0.00000 0.00000 0.00000 0.00000 1.78701 A8 1.95474 -0.00000 0.00000 -0.00000 -0.00000 1.95474 A9 2.00678 -0.00000 0.00000 -0.00000 -0.00000 2.00678 A10 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A11 2.15231 0.00000 0.00000 -0.00000 -0.00000 2.15231 A12 1.92665 0.00000 0.00000 0.00000 0.00000 1.92665 A13 2.14307 0.00000 0.00000 0.00000 0.00000 2.14307 A14 2.21343 -0.00000 0.00000 -0.00000 -0.00000 2.21343 A15 1.94488 0.00000 0.00000 -0.00000 -0.00000 1.94488 A16 1.90357 -0.00000 0.00000 0.00000 0.00000 1.90357 A17 1.85871 -0.00000 0.00000 -0.00000 -0.00000 1.85871 A18 1.93203 -0.00000 0.00000 0.00000 0.00000 1.93203 A19 1.91832 0.00000 0.00000 0.00000 0.00000 1.91832 A20 1.90455 0.00000 0.00000 -0.00000 -0.00000 1.90455 A21 1.91323 0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.14082 D30 0.94177 0.00000 0.00000 -0.00001 -0.00001 0.94176 D31 3.06949 0.00000 0.00000 -0.00001 -0.00001 3.06948 D32 -1.09817 -0.00000 0.00000 -0.00001 -0.00001 -1.09818 D33 3.06347 0.00000 0.00000 -0.00001 -0.00001 3.06346 D34 -1.09199 -0.00000 0.00000 -0.00001 -0.00001 -1.09200 D35 1.02354 -0.00000 0.00000 -0.00001 -0.00001 1.02353 D36 -1.11453 -0.00000 0.00000 -0.00001 -0.00001 -1.11453 D37 1.01320 -0.00000 0.00000 -0.00001 -0.00001 1.01319 D38 3.12873 -0.00000 0.00000 -0.00001 -0.00001 3.12872 D39 -1.00647 -0.00000 0.00000 0.00000 0.00000 -1.00647 D40 1.11663 -0.00000 0.00000 0.00000 0.00000 1.11664 D41 -3.10193 -0.00000 0.00000 0.00000 0.00000 -3.10193 D42 -3.12332 -0.00000 0.00000 0.00001 0.00001 -3.12332 D43 -1.00022 -0.00000 0.00000 0.00000 0.00000 -1.00021 D44 1.06440 -0.00000 0.00000 0.00000 0.00000 1.06441 D45 1.05574 0.00000 0.00000 0.00000 0.00000 1.05575 D46 -3.10434 0.00000 0.00000 0.00000 0.00000 -3.10433 D47 -1.03972 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.02546 D103 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D104 3.13583 -0.00000 0.00000 -0.00000 -0.00000 3.13583 D105 -0.02050 0.00000 0.00000 0.00000 0.00000 -0.02050 D106 3.10838 0.00000 0.00000 0.00000 0.00000 3.10838 D107 -3.13041 -0.00000 0.00000 0.00000 0.00000 -3.13041 D108 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00154 D109 3.14065 -0.00000 0.00000 0.00000 0.00000 3.14065 D110 0.00121 -0.00000 0.00000 -0.00000 -0.00000 0.00121 D111 0.00507 0.00000 0.00000 -0.00000 -0.00000 0.00507 D112 -3.13437 0.00000 0.00000 -0.00000 -0.00000 -3.13437 D113 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D114 -0.00006 0.00000 0.00000 -0.00000 -0.00000 -0.00006 D115 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D116 3.13938 0.00000 0.00000 -0.00000 -0.00000 3.13938 D117 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00006 D118 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 D119 -3.14066 0.00000 0.00000 0.00000 0.00000 -3.14066 D120 -0.00021 0.00000 0.00000 -0.00000 -0.00000 -0.00021 D121 3.13044 -0.00000 0.00000 -0.00000 -0.00000 3.13044 D122 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D123 -0.01003 0.00000 0.00000 -0.00000 -0.00000 -0.01003 D124 -3.13907 -0.00000 0.00000 0.00000 0.00000 -3.13907 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.098314D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963066 7.943621 6.660928 2 9 0 -2.017623 10.800391 2.891139 3 9 0 2.343912 9.541020 -0.062684 4 8 0 1.107461 8.410664 4.434438 5 7 0 1.136161 11.165363 5.059636 6 7 0 2.178859 10.894563 5.869993 7 7 0 2.712440 12.542354 4.419283 8 7 0 -0.481844 7.355704 6.489843 9 7 0 3.710812 4.230068 12.044753 10 6 0 3.096946 11.744485 5.450742 11 6 0 1.473365 12.143675 4.199517 12 6 0 -0.086392 10.390973 5.135928 13 6 0 -0.045359 9.171866 4.179308 14 6 0 -1.329331 8.305120 4.363564 15 6 0 -1.300554 7.076327 3.444778 16 6 0 -1.461623 7.858342 5.796294 17 6 0 -2.194854 7.254244 8.033327 18 6 0 -0.875565 7.013298 7.768698 19 6 0 2.937373 4.703015 11.324606 20 6 0 0.107869 6.426487 8.697197 21 6 0 -0.142410 6.376767 10.074656 22 6 0 0.779875 5.809652 10.939789 23 6 0 1.975710 5.289865 10.430402 24 6 0 2.242096 5.342168 9.058072 25 6 0 1.310305 5.908358 8.200773 26 6 0 0.057524 9.665802 2.741239 27 6 0 1.171723 9.358323 1.961511 28 6 0 1.260258 9.850196 0.668259 29 6 0 0.278749 10.647979 0.102636 30 6 0 -0.837669 10.960985 0.871642 31 6 0 -0.925919 10.468060 2.162618 32 1 0 4.074895 11.795124 5.907744 33 1 0 0.791979 12.527165 3.452292 34 1 0 0.984168 7.984360 5.301525 35 1 0 -2.195673 8.924086 4.116273 36 1 0 -2.751510 7.048832 8.935525 37 1 0 -1.056112 6.799175 10.478816 38 1 0 0.585219 5.774233 12.005612 39 1 0 3.171175 4.938511 8.671772 40 1 0 1.505893 5.946653 7.135448 41 1 0 1.964078 8.743455 2.368303 42 1 0 0.391085 11.011751 -0.911544 43 1 0 -1.638644 11.581020 0.486659 44 1 0 -0.933305 11.037687 4.900446 45 1 0 -0.173308 10.049977 6.169143 46 1 0 -0.411232 6.478190 3.653650 47 1 0 -2.187168 6.460182 3.608847 48 1 0 -1.280130 7.382871 2.396569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823515 0.000000 3 F 8.713361 5.416095 0.000000 4 O 4.663108 4.225958 4.799023 0.000000 5 N 5.454119 3.844729 5.507751 2.824901 0.000000 6 N 5.981056 5.147126 6.087362 3.062428 1.348047 7 N 7.640988 5.267178 5.406649 4.432500 2.188793 8 N 2.555656 5.212980 7.462983 2.804197 4.379147 9 N 9.344341 12.640125 13.291526 9.064861 10.174429 10 C 7.254989 5.796697 5.984996 4.013139 2.081592 11 C 6.586419 3.962735 5.069322 3.758250 1.345587 12 C 4.073133 2.989374 5.801238 2.416401 1.449184 13 C 4.022442 2.863791 4.882559 1.404818 2.478910 14 C 2.842121 2.977945 5.883183 2.440107 3.839812 15 C 3.722870 3.832670 5.626645 2.925477 5.026486 16 C 1.734703 4.171895 7.186176 2.959713 4.269371 17 C 1.717227 6.248892 9.559034 5.019422 5.935937 18 C 2.539747 6.279884 8.836569 4.123386 5.350298 19 C 8.189420 11.526202 12.386640 8.035524 9.179115 20 C 3.984813 7.573576 9.562203 4.807001 6.061863 21 C 4.697305 8.642210 10.906877 6.124620 7.050945 22 C 6.072239 9.874929 11.722787 7.013713 7.961581 23 C 6.755950 10.156431 11.327522 6.815044 8.004464 24 C 6.293455 9.271918 10.041361 5.664014 7.149838 25 C 4.977461 7.949799 9.085665 4.526363 6.126432 26 C 5.239640 2.369810 3.620100 2.354711 2.964305 27 C 6.417350 3.621561 2.346225 2.649067 3.586787 28 C 7.575195 4.072907 1.343195 4.034811 4.585767 29 C 7.799622 3.615565 2.348954 4.945387 5.057143 30 C 6.865685 2.344451 3.607177 4.793869 4.634336 31 C 5.545949 1.353885 4.062410 3.678136 3.623689 32 H 8.058180 6.870821 6.612360 4.736124 3.122827 33 H 6.738292 3.345222 4.866274 4.243787 2.134601 34 H 4.174960 4.769774 5.748638 0.974052 3.193805 35 H 2.832926 2.247927 6.200978 3.357906 4.124849 36 H 2.453405 7.151740 10.636828 6.083258 6.861656 37 H 4.418428 8.631748 11.410570 6.619098 7.296380 38 H 6.772165 10.728964 12.764226 8.034063 8.809903 39 H 7.120610 9.731442 9.907481 5.854037 7.480808 40 H 4.917788 7.347659 8.089182 3.677710 5.628555 41 H 6.583549 4.512016 2.586519 2.261296 3.714076 42 H 8.832105 4.506323 2.587885 5.988186 6.019445 43 H 7.287411 2.556273 4.508229 5.759966 5.365113 44 H 4.097862 2.295511 6.132930 3.359039 2.079503 45 H 3.530062 3.835352 6.740260 2.708675 2.046900 46 H 4.207501 4.673686 5.548233 2.578859 5.132330 47 H 3.481064 4.402415 6.595634 3.916703 5.940373 48 H 4.618600 3.530997 4.882542 3.303008 5.218969 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470691 6.433662 0.000000 9 N 9.213579 11.324250 7.629219 0.000000 10 C 1.319479 1.359539 5.757505 10.016201 0.000000 11 C 2.201929 1.320056 5.656244 11.365697 2.088284 12 C 2.433889 3.602150 3.346988 10.005367 3.473434 13 C 3.282262 4.361563 2.971118 10.019752 4.255466 14 C 4.613236 5.856038 2.478042 10.050361 5.709914 15 C 5.706742 6.850637 3.165558 10.352514 6.719642 16 C 4.741010 6.423311 1.301393 8.886040 6.000172 17 C 6.087799 8.068889 2.308038 7.753327 7.405077 18 C 5.291389 7.393431 1.381205 6.860457 6.598325 19 C 8.286338 10.449369 6.488661 1.157800 9.171153 20 C 5.678537 7.904946 2.466499 5.386240 6.910511 21 C 6.593782 8.840129 3.731543 4.830830 7.790148 22 C 7.315483 9.569800 4.876908 3.508051 8.409560 23 C 7.228501 9.448541 5.082840 2.596128 8.228992 24 C 6.402885 8.578011 4.250879 3.509153 7.398194 25 C 5.572177 7.763733 2.869475 4.832730 6.694411 26 C 3.974798 4.258986 4.436159 11.377570 4.571697 27 C 4.318633 4.307262 5.220207 11.593867 4.644888 28 C 5.384474 4.840116 6.568733 12.923454 5.462041 29 C 6.077304 5.305181 7.225925 13.985092 6.143842 30 C 5.838439 5.262106 6.684972 13.814207 6.087957 31 C 4.854501 4.757404 5.348724 12.572526 5.350183 32 H 2.099379 2.151779 6.388362 9.748103 1.080648 33 H 3.230186 2.150226 6.131342 12.296007 3.149486 34 H 3.196830 4.953845 1.989095 8.185378 4.315627 35 H 5.108311 6.105183 3.321275 10.944458 6.143881 36 H 6.963883 8.968276 3.350659 7.705475 8.270267 37 H 6.962649 9.159915 4.068343 5.637024 8.184468 38 H 8.148821 10.386767 5.836384 3.486447 9.215151 39 H 6.656516 8.724249 4.893687 3.488567 7.530061 40 H 5.151317 7.234403 2.520581 5.648859 6.243760 41 H 4.115243 4.381575 4.989538 10.819216 4.448707 42 H 7.014208 6.012416 8.301158 14.995914 6.952500 43 H 6.635122 5.943200 7.431669 14.705193 6.862554 44 H 3.262832 3.973286 4.035716 10.906541 4.128597 45 H 2.517043 4.195414 2.730778 9.136768 3.752602 46 H 5.578987 6.864227 2.969682 9.615400 6.578048 47 H 6.621080 7.852120 3.465578 10.532051 7.696642 48 H 6.030030 6.830246 4.170479 11.310930 6.892782 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337451 1.550170 0.000000 14 C 4.755683 2.547985 1.560059 0.000000 15 C 5.826000 3.914212 2.550751 1.534577 0.000000 16 C 5.433961 2.956613 2.519086 1.506594 2.483368 17 C 7.215294 4.762311 4.811556 3.914158 4.678269 18 C 6.676622 4.354648 4.269939 3.670101 4.345212 19 C 10.405461 8.932846 8.939944 8.923902 9.256582 20 C 7.401347 5.332684 5.288848 4.937123 5.476664 21 C 8.389590 6.364591 6.525116 6.143607 6.766532 22 C 9.275345 7.444711 7.595367 7.343218 7.880852 23 C 9.276367 7.635772 7.630913 7.538009 7.919866 24 C 8.393867 6.804080 6.610702 6.600954 6.860520 25 C 7.410520 5.606948 5.353550 5.237969 5.549794 26 C 3.204846 2.506216 1.524008 2.531158 3.007445 27 C 3.585784 3.567372 2.536667 3.624137 3.676920 28 C 4.216070 4.697443 3.806866 4.769540 4.686274 29 C 4.522019 5.053059 4.347782 5.121564 5.140118 30 C 4.220710 4.367318 3.843091 4.414620 4.682506 31 C 3.565559 3.090521 2.553927 3.112108 3.645291 32 H 3.131690 4.459109 5.181261 6.615912 7.564965 33 H 1.081526 2.858230 3.533796 4.812072 5.838698 34 H 4.330546 2.639186 1.931183 2.516930 3.080907 35 H 4.882062 2.764150 2.165461 1.093078 2.160175 36 H 8.138597 5.719239 5.869594 4.950119 5.679290 37 H 8.625052 6.510593 6.806989 6.303874 7.043738 38 H 10.114035 8.304090 8.555266 8.274768 8.862249 39 H 8.648584 7.269337 6.960576 7.081615 7.203337 40 H 6.857392 5.126932 4.641891 4.613481 4.772143 41 H 3.893024 3.818179 2.738816 3.875533 3.820463 42 H 5.345608 6.097972 5.430693 6.173528 6.109562 43 H 4.877141 5.043947 4.688095 5.085035 5.399725 44 H 2.739813 1.091309 2.188556 2.812829 4.236298 45 H 3.312783 1.091497 2.178737 2.764242 4.187534 46 H 5.995615 4.196730 2.768768 2.164384 1.091919 47 H 6.786051 4.711301 3.502286 2.170087 1.092080 48 H 5.787713 4.240021 2.811285 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737537 6.609164 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715906 3.024817 2.502026 3.721409 1.400894 22 C 5.973022 4.402657 3.774264 2.455102 2.421011 23 C 6.315638 5.195995 4.264347 1.438329 2.790114 24 C 5.539663 4.938893 3.764966 2.455422 2.420930 25 C 4.155423 3.758402 2.487088 3.722705 1.400266 26 C 3.861098 6.236586 5.760362 10.324581 6.780054 27 C 4.887741 7.254512 6.588926 10.604573 7.422730 28 C 6.137822 8.539379 7.938889 11.952569 8.804183 29 C 6.574854 8.973963 8.562234 12.974725 9.576882 30 C 5.853879 8.177506 7.947014 12.754512 9.093680 31 C 4.505686 6.812050 6.585290 11.493598 7.752661 32 H 6.794388 8.027917 7.129941 8.996353 7.234681 33 H 5.689549 7.596759 7.198249 11.304572 8.074361 34 H 2.498513 4.254643 3.238596 7.131601 3.837376 35 H 2.120639 4.258131 4.328279 9.804369 5.703435 36 H 3.489110 1.079825 2.209507 6.601057 2.936011 37 H 4.817913 2.735734 2.724553 4.588809 2.160536 38 H 6.862121 5.069348 4.649797 2.672808 3.405717 39 H 6.185192 5.879158 4.636420 2.673509 3.405666 40 H 3.775452 4.026352 2.685159 4.598349 2.150295 41 H 4.926457 7.183799 6.342025 9.873592 6.990620 42 H 7.640131 10.040749 9.640468 14.000253 10.650482 43 H 6.487055 8.716797 8.629858 13.627471 9.850505 44 H 3.345131 5.071577 4.942257 9.817334 6.063211 45 H 2.569442 3.921473 3.503307 8.052648 4.427166 46 H 2.756640 4.792196 4.175592 8.556165 5.070455 47 H 2.695587 4.495177 4.396658 9.427698 5.582082 48 H 3.437607 5.711944 5.400002 10.231266 6.522203 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428474 1.398923 0.000000 25 C 2.416862 2.791649 2.407601 1.387000 0.000000 26 C 8.039697 9.088889 9.052706 7.960437 6.744951 27 C 8.742983 9.662096 9.429786 8.224135 7.130909 28 C 10.124845 11.048126 10.798515 9.574721 8.501727 29 C 10.856418 11.878738 11.758053 10.592743 9.439700 30 C 10.305043 11.424546 11.465016 10.395850 9.157455 31 C 8.941640 10.082124 10.177888 9.157423 7.889924 32 H 8.031651 8.485547 8.196305 7.411098 6.896010 33 H 9.086043 10.059211 10.122932 9.227773 8.162435 34 H 5.161038 6.046578 5.877826 4.761849 3.580752 35 H 6.797577 8.069322 8.395012 7.546212 6.170060 36 H 2.925182 4.245388 5.260725 5.278619 4.282392 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875633 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332250 9.136735 8.770682 7.509931 6.517892 42 H 11.935840 12.948632 12.801982 11.617386 10.484460 43 H 11.011478 12.183015 12.309354 11.289488 10.019129 44 H 7.008719 8.169517 8.490008 7.733561 6.498920 45 H 5.361573 6.453524 6.740569 6.028562 4.845785 46 H 6.427431 7.413063 7.282443 6.126865 4.895378 47 H 6.781938 7.935317 8.076683 7.110724 5.798501 48 H 7.826856 8.927780 8.917603 7.806803 6.524824 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540762 5.471669 6.257566 7.030359 7.084589 33 H 3.038490 3.522527 3.890539 3.874912 3.430515 34 H 3.200153 3.616442 5.002472 5.883955 5.639437 35 H 2.741853 4.021309 4.968898 5.020344 4.064574 36 H 7.287550 8.328408 9.606748 10.007810 9.164821 37 H 8.326334 9.168260 10.531920 11.147209 10.472162 38 H 10.062374 10.680527 12.066678 12.865775 12.364962 39 H 8.198373 8.280106 9.582926 10.695524 10.638752 40 H 5.936237 6.206512 7.557944 8.548029 8.358892 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166664 1.083613 44 H 2.743353 3.986070 4.912562 4.963863 4.030669 45 H 3.457080 4.471204 5.688123 6.112648 5.416163 46 H 3.348596 3.696519 4.803839 5.520228 5.293096 47 H 4.008414 4.732345 5.658975 5.992654 5.437891 48 H 2.668312 3.178565 3.940599 4.284060 3.914598 31 32 33 34 35 31 C 0.000000 32 H 6.387113 0.000000 33 H 2.975626 4.164453 0.000000 34 H 4.435081 4.943887 4.908531 0.000000 35 H 2.795157 7.125466 4.727485 3.521264 0.000000 36 H 7.803600 8.848421 8.522575 5.294946 5.201031 37 H 9.090480 8.495966 9.251883 5.689617 6.804102 38 H 11.009091 9.252727 10.899730 7.070261 8.938490 39 H 9.472654 7.447798 9.512687 5.041702 8.089526 40 H 7.147438 6.504740 7.574856 2.790649 5.628687 41 H 3.371744 5.127951 4.106740 3.184375 4.515702 42 H 3.388299 7.790174 4.636837 6.936791 6.027322 43 H 2.134360 7.878993 3.949443 6.557289 4.532513 44 H 2.796468 5.164343 2.700426 3.627723 2.583759 45 H 4.097982 4.600120 3.801252 2.521762 3.093843 46 H 4.290355 7.312734 6.170767 2.632715 3.062786 47 H 4.443581 8.541661 6.760777 3.904568 2.515626 48 H 3.114257 7.776415 5.645525 3.731971 2.484139 36 37 38 39 40 36 H 0.000000 37 H 2.306177 0.000000 38 H 4.709968 2.464869 0.000000 39 H 6.292950 4.959580 4.301173 0.000000 40 H 4.751900 4.297531 4.959421 2.479880 0.000000 41 H 8.260565 8.870299 10.178176 7.461126 5.545964 42 H 11.070022 12.230310 13.939950 11.681313 9.573510 43 H 9.652074 11.092727 13.090096 11.586775 9.265020 44 H 5.958078 7.007016 8.971803 8.262542 6.071536 45 H 4.827718 5.469949 7.274732 6.601197 4.537701 46 H 5.805234 6.863075 8.440601 6.354982 4.010090 47 H 5.388737 6.970702 8.869178 7.527319 5.132186 48 H 6.710774 8.106393 9.919725 8.072619 5.681692 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479965 5.961033 4.502691 0.000000 45 H 4.552121 7.167961 6.064810 1.778415 0.000000 46 H 3.525003 6.483663 6.129865 4.755637 4.375155 47 H 4.897462 6.913617 6.022617 4.918735 4.847409 48 H 3.518079 5.187036 4.626094 4.443802 4.750876 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361362 0.0722607 0.0650452 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9203146700 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-89895.chk" B after Tr= -0.000026 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1106. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2935 901. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1621. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 3268 2983. Error on total polarization charges = 0.00951 SCF Done: E(RM062X) = -1794.88005485 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 -0.000000163 -0.000003274 -0.000001445 2 9 -0.000001058 -0.000001424 -0.000000329 3 9 0.000001238 0.000003452 0.000001205 4 8 0.000000488 0.000001132 0.000000062 5 7 -0.000002045 0.000000647 0.000001237 6 7 -0.000002468 0.000001480 0.000001253 7 7 -0.000003304 0.000002451 0.000002067 8 7 0.000000571 -0.000000923 -0.000000353 9 7 0.000001180 0.000001233 0.000000217 10 6 -0.000003106 0.000002591 0.000002134 11 6 -0.000002808 0.000001541 0.000001568 12 6 -0.000001473 -0.000000064 0.000000467 13 6 0.000000026 -0.000000266 0.000000161 14 6 0.000000744 -0.000001104 -0.000000835 15 6 0.000002095 -0.000000910 -0.000001092 16 6 0.000000685 -0.000002089 -0.000000843 17 6 0.000000097 -0.000003279 -0.000001408 18 6 0.000000525 -0.000001631 -0.000001283 19 6 0.000001013 0.000000787 -0.000000236 20 6 0.000000547 -0.000001104 -0.000000675 21 6 0.000000037 -0.000001802 -0.000000762 22 6 0.000000264 -0.000001201 -0.000000661 23 6 0.000001058 -0.000000006 -0.000000183 24 6 0.000001406 0.000000750 0.000000021 25 6 0.000001329 0.000000113 -0.000000366 26 6 -0.000000002 0.000000577 0.000000288 27 6 0.000000785 0.000001687 0.000000541 28 6 0.000000894 0.000002250 0.000000506 29 6 0.000000189 0.000001500 0.000000677 30 6 -0.000000280 0.000000202 0.000000293 31 6 -0.000000490 -0.000000031 -0.000000208 32 1 -0.000003176 0.000003299 0.000002477 33 1 -0.000002884 0.000001002 0.000001298 34 1 0.000000476 0.000000628 0.000000149 35 1 0.000000192 -0.000001871 -0.000000959 36 1 -0.000000108 -0.000003855 -0.000001711 37 1 -0.000000511 -0.000002753 -0.000001081 38 1 -0.000000203 -0.000001679 -0.000000679 39 1 0.000001955 0.000001737 0.000000152 40 1 0.000001682 0.000000620 -0.000000235 41 1 0.000001101 0.000002340 0.000000786 42 1 0.000000369 0.000001868 0.000000760 43 1 -0.000000714 -0.000000400 0.000000094 44 1 -0.000002113 -0.000001014 0.000000208 45 1 -0.000001691 -0.000000659 0.000000257 46 1 0.000002675 -0.000000160 -0.000000868 47 1 0.000002661 -0.000001795 -0.000001634 48 1 0.000002314 -0.000000594 -0.000001034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003855 RMS 0.000001450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000393 RMS 0.000000098 Search for a local minimum. Step number 270 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 270 DE= 1.41D-11 DEPred=-2.10D-11 R=-6.72D-01 Trust test=-6.72D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00221 0.00309 0.00525 0.00561 0.00694 Eigenvalues --- 0.00862 0.01035 0.01322 0.01482 0.01648 Eigenvalues --- 0.01771 0.01843 0.01947 0.02101 0.02114 Eigenvalues --- 0.02153 0.02161 0.02195 0.02202 0.02206 Eigenvalues --- 0.02212 0.02219 0.02233 0.02235 0.02243 Eigenvalues --- 0.02270 0.02277 0.02285 0.02349 0.02476 Eigenvalues --- 0.02492 0.02777 0.03493 0.04422 0.04585 Eigenvalues --- 0.04950 0.05250 0.05444 0.05506 0.05597 Eigenvalues --- 0.05668 0.06043 0.06702 0.06824 0.07168 Eigenvalues --- 0.07976 0.08250 0.08800 0.09528 0.12759 Eigenvalues --- 0.15047 0.15686 0.15948 0.15984 0.15991 Eigenvalues --- 0.16002 0.16005 0.16006 0.16012 0.16014 Eigenvalues --- 0.16049 0.16089 0.16287 0.17317 0.17935 Eigenvalues --- 0.18989 0.20208 0.22030 0.22058 0.22288 Eigenvalues --- 0.22983 0.23041 0.23497 0.23978 0.24219 Eigenvalues --- 0.24605 0.24692 0.24967 0.24993 0.25052 Eigenvalues --- 0.25282 0.25736 0.25914 0.26483 0.28046 Eigenvalues --- 0.29381 0.29660 0.30298 0.31308 0.31764 Eigenvalues --- 0.33337 0.34336 0.34541 0.34643 0.34721 Eigenvalues --- 0.34796 0.35025 0.35047 0.35456 0.35492 Eigenvalues --- 0.35517 0.35550 0.35571 0.35601 0.35705 Eigenvalues --- 0.35772 0.35882 0.36119 0.36504 0.38191 Eigenvalues --- 0.38953 0.40071 0.40563 0.42587 0.42711 Eigenvalues --- 0.43322 0.44135 0.45838 0.46291 0.46717 Eigenvalues --- 0.46977 0.47177 0.47419 0.47806 0.47855 Eigenvalues --- 0.48122 0.49498 0.50545 0.52635 0.52846 Eigenvalues --- 0.53553 0.54186 0.54502 0.56872 0.60118 Eigenvalues --- 0.65180 0.68807 1.31084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-1.84785634D-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= 2.21330457D-03 Quartic linear search produced a step of -0.62826. Iteration 1 RMS(Cart)= 0.00001952 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27811 0.00000 0.00000 0.00000 0.00000 3.27812 R2 3.24509 -0.00000 -0.00000 0.00000 -0.00000 3.24509 R3 2.55847 0.00000 0.00000 -0.00000 0.00000 2.55847 R4 2.53827 -0.00000 -0.00000 -0.00000 -0.00000 2.53827 R5 2.65472 -0.00000 -0.00000 0.00000 -0.00000 2.65472 R6 1.84069 0.00000 0.00000 -0.00000 0.00000 1.84069 R7 2.54744 -0.00000 -0.00000 -0.00000 -0.00000 2.54744 R8 2.54279 0.00000 0.00000 -0.00000 0.00000 2.54279 R9 2.73856 -0.00000 -0.00000 -0.00000 -0.00000 2.73856 R10 2.49345 -0.00000 0.00000 -0.00000 0.00000 2.49345 R11 2.56916 0.00000 -0.00000 0.00000 -0.00000 2.56916 R12 2.49454 -0.00000 -0.00000 -0.00000 -0.00000 2.49454 R13 2.45928 -0.00000 -0.00000 -0.00000 -0.00000 2.45928 R14 2.61010 -0.00000 0.00000 -0.00000 -0.00000 2.61010 R15 2.18792 -0.00000 -0.00000 0.00000 -0.00000 2.18792 R16 2.04213 0.00000 -0.00000 0.00000 -0.00000 2.04213 R17 2.04379 0.00000 0.00000 0.00000 0.00000 2.04379 R18 2.92940 0.00000 0.00000 -0.00000 0.00000 2.92940 R19 2.06227 0.00000 -0.00000 0.00000 -0.00000 2.06227 R20 2.06263 0.00000 -0.00000 0.00000 -0.00000 2.06263 R21 2.94809 -0.00000 -0.00000 0.00000 -0.00000 2.94808 R22 2.87996 0.00000 0.00000 0.00000 0.00000 2.87996 R23 2.89993 -0.00000 0.00000 -0.00000 0.00000 2.89993 R24 2.84705 0.00000 0.00000 0.00000 0.00000 2.84705 R25 2.06562 0.00000 0.00000 0.00000 0.00000 2.06562 R26 2.06343 0.00000 0.00000 -0.00000 0.00000 2.06343 R27 2.06373 0.00000 -0.00000 0.00000 0.00000 2.06373 R28 2.06416 0.00000 -0.00000 0.00000 0.00000 2.06416 R29 2.58320 -0.00000 -0.00000 0.00000 -0.00000 2.58320 R30 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R31 2.78605 0.00000 -0.00000 0.00000 -0.00000 2.78605 R32 2.71805 -0.00000 -0.00000 -0.00000 -0.00000 2.71805 R33 2.64731 0.00000 0.00000 -0.00000 0.00000 2.64731 R34 2.64612 0.00000 0.00000 -0.00000 0.00000 2.64612 R35 2.61895 -0.00000 -0.00000 0.00000 -0.00000 2.61895 R36 2.04983 0.00000 -0.00000 0.00000 -0.00000 2.04983 R37 2.64540 -0.00000 0.00000 -0.00000 0.00000 2.64540 R38 2.04852 0.00000 0.00000 -0.00000 0.00000 2.04852 R39 2.64358 -0.00000 -0.00000 -0.00000 -0.00000 2.64358 R40 2.62105 0.00000 0.00000 -0.00000 0.00000 2.62105 R41 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63477 0.00000 0.00000 0.00000 0.00000 2.63477 R44 2.63587 0.00000 0.00000 0.00000 0.00000 2.63587 R45 2.62003 0.00000 0.00000 0.00000 0.00000 2.62003 R46 2.04525 0.00000 0.00000 0.00000 0.00000 2.04525 R47 2.61831 -0.00000 -0.00000 -0.00000 -0.00000 2.61831 R48 2.62919 -0.00000 0.00000 -0.00000 -0.00000 2.62919 R49 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61670 -0.00000 -0.00000 -0.00000 -0.00000 2.61669 R51 2.04773 -0.00000 -0.00000 -0.00000 -0.00000 2.04773 A1 1.56220 -0.00000 -0.00000 -0.00000 -0.00000 1.56220 A2 1.87019 -0.00000 -0.00000 0.00000 -0.00000 1.87019 A3 1.91396 0.00000 0.00000 0.00000 0.00000 1.91396 A4 2.11010 0.00000 0.00000 -0.00000 0.00000 2.11010 A5 2.25696 -0.00000 -0.00000 -0.00000 -0.00000 2.25696 A6 1.79034 -0.00000 -0.00000 -0.00000 -0.00000 1.79034 A7 1.78701 -0.00000 -0.00000 -0.00000 -0.00000 1.78701 A8 1.95474 -0.00000 0.00000 -0.00000 0.00000 1.95474 A9 2.00678 0.00000 0.00000 -0.00000 0.00000 2.00678 A10 2.12408 -0.00000 -0.00000 0.00000 -0.00000 2.12408 A11 2.15231 -0.00000 0.00000 -0.00000 0.00000 2.15231 A12 1.92665 -0.00000 -0.00000 -0.00000 -0.00000 1.92665 A13 2.14307 0.00000 -0.00000 0.00000 -0.00000 2.14307 A14 2.21343 0.00000 0.00000 -0.00000 0.00000 2.21343 A15 1.94488 -0.00000 0.00000 -0.00000 0.00000 1.94488 A16 1.90357 0.00000 -0.00000 -0.00000 -0.00000 1.90357 A17 1.85871 0.00000 0.00000 0.00000 0.00000 1.85871 A18 1.93203 0.00000 -0.00000 -0.00000 -0.00000 1.93203 A19 1.91832 0.00000 -0.00000 0.00000 -0.00000 1.91832 A20 1.90455 -0.00000 0.00000 -0.00000 0.00000 1.90455 A21 1.91323 -0.00000 0.00000 0.00000 0.00000 1.91323 A22 1.93146 -0.00000 0.00000 -0.00000 0.00000 1.93146 A23 1.86668 -0.00000 -0.00000 -0.00000 -0.00000 1.86668 A24 1.92012 0.00000 -0.00000 0.00000 -0.00000 1.92012 A25 1.90626 0.00000 -0.00000 -0.00000 -0.00000 1.90626 A26 1.92525 -0.00000 0.00000 -0.00000 -0.00000 1.92525 A27 1.93770 -0.00000 0.00000 -0.00000 0.00000 1.93770 A28 1.92767 0.00000 0.00000 -0.00000 0.00000 1.92767 A29 1.88702 0.00000 -0.00000 0.00000 -0.00000 1.88702 A30 1.91087 -0.00000 -0.00000 -0.00000 -0.00000 1.91087 A31 1.91011 0.00000 -0.00000 -0.00000 -0.00000 1.91011 A32 1.88964 -0.00000 -0.00000 0.00000 -0.00000 1.88964 A33 1.91705 -0.00000 -0.00000 0.00000 -0.00000 1.91705 A34 1.92474 0.00000 0.00000 -0.00000 0.00000 1.92474 A35 1.92856 0.00000 0.00000 0.00000 0.00000 1.92856 A36 1.90015 0.00000 0.00000 0.00000 0.00000 1.90015 A37 1.89871 0.00000 0.00000 -0.00000 0.00000 1.89871 A38 1.89408 -0.00000 -0.00000 0.00000 -0.00000 1.89408 A39 1.98777 -0.00000 -0.00000 0.00000 -0.00000 1.98777 A40 2.13580 -0.00000 -0.00000 0.00000 -0.00000 2.13580 A41 2.15943 0.00000 0.00000 -0.00000 0.00000 2.15944 A42 1.92602 -0.00000 0.00000 -0.00000 0.00000 1.92602 A43 2.11004 -0.00000 -0.00000 0.00000 -0.00000 2.11003 A44 2.24687 0.00000 0.00000 -0.00000 0.00000 2.24687 A45 1.99397 0.00000 -0.00000 0.00000 -0.00000 1.99397 A46 2.08477 0.00000 0.00000 0.00000 0.00000 2.08477 A47 2.20435 -0.00000 -0.00000 -0.00000 -0.00000 2.20435 A48 2.11087 -0.00000 -0.00000 0.00000 -0.00000 2.11087 A49 2.09072 0.00000 0.00000 -0.00000 0.00000 2.09072 A50 2.08159 -0.00000 -0.00000 -0.00000 -0.00000 2.08159 A51 2.10532 -0.00000 0.00000 -0.00000 0.00000 2.10532 A52 2.09789 -0.00000 -0.00000 0.00000 -0.00000 2.09789 A53 2.07982 0.00000 -0.00000 0.00000 -0.00000 2.07982 A54 2.08665 0.00000 0.00000 0.00000 0.00000 2.08665 A55 2.10323 -0.00000 0.00000 -0.00000 -0.00000 2.10323 A56 2.09327 -0.00000 -0.00000 0.00000 -0.00000 2.09327 A57 2.09026 -0.00000 -0.00000 0.00000 -0.00000 2.09026 A58 2.09188 0.00000 0.00000 -0.00000 0.00000 2.09188 A59 2.10104 -0.00000 -0.00000 0.00000 -0.00000 2.10104 A60 2.08711 0.00000 0.00000 0.00000 0.00000 2.08712 A61 2.09303 -0.00000 -0.00000 -0.00000 -0.00000 2.09303 A62 2.10304 -0.00000 -0.00000 -0.00000 -0.00000 2.10304 A63 2.10460 -0.00000 0.00000 -0.00000 0.00000 2.10460 A64 2.08331 0.00000 0.00000 -0.00000 0.00000 2.08331 A65 2.09525 0.00000 -0.00000 0.00000 -0.00000 2.09525 A66 2.10619 -0.00000 -0.00000 0.00000 -0.00000 2.10619 A67 2.12969 0.00000 0.00000 -0.00000 0.00000 2.12969 A68 2.04686 -0.00000 -0.00000 0.00000 -0.00000 2.04686 A69 2.08798 -0.00000 0.00000 -0.00000 0.00000 2.08798 A70 2.09456 -0.00000 -0.00000 -0.00000 -0.00000 2.09456 A71 2.10063 0.00000 0.00000 0.00000 0.00000 2.10063 A72 2.06855 0.00000 0.00000 -0.00000 0.00000 2.06855 A73 2.07361 0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.14102 -0.00000 -0.00000 -0.00000 -0.00000 2.14102 A75 2.06273 0.00000 0.00000 0.00000 0.00000 2.06273 A76 2.09680 -0.00000 -0.00000 -0.00000 -0.00000 2.09680 A77 2.12366 -0.00000 -0.00000 0.00000 0.00000 2.12366 A78 2.07872 0.00000 0.00000 0.00000 0.00000 2.07872 A79 2.12408 -0.00000 -0.00000 0.00000 -0.00000 2.12408 A80 2.08038 -0.00000 -0.00000 -0.00000 -0.00000 2.08038 A81 2.07886 0.00000 0.00000 -0.00000 0.00000 2.07886 A82 2.05521 -0.00000 -0.00000 0.00000 -0.00000 2.05521 A83 2.14905 -0.00000 0.00000 -0.00000 -0.00000 2.14905 A84 3.14111 -0.00000 -0.00000 0.00000 -0.00000 3.14111 A85 3.14239 -0.00000 0.00000 0.00000 0.00000 3.14239 D1 -0.00043 -0.00000 -0.00000 0.00000 -0.00000 -0.00043 D2 3.12118 -0.00000 -0.00000 -0.00000 -0.00000 3.12117 D3 0.00725 0.00000 0.00000 -0.00000 0.00000 0.00725 D4 -3.11190 0.00000 -0.00000 0.00000 -0.00000 -3.11191 D5 1.22208 0.00000 -0.00001 -0.00000 -0.00001 1.22207 D6 -0.89884 -0.00000 -0.00001 -0.00000 -0.00001 -0.89884 D7 -2.99643 0.00000 -0.00001 -0.00000 -0.00001 -2.99644 D8 0.00661 0.00000 -0.00000 0.00000 -0.00000 0.00661 D9 3.08372 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0.00000 0.00000 -3.12782 D28 0.01247 0.00000 0.00000 0.00000 0.00000 0.01247 D29 3.14082 0.00000 0.00000 -0.00000 0.00000 3.14082 D30 0.94176 0.00000 0.00001 -0.00000 0.00001 0.94176 D31 3.06948 0.00000 0.00001 -0.00000 0.00001 3.06949 D32 -1.09818 0.00000 0.00001 -0.00000 0.00001 -1.09817 D33 3.06346 -0.00000 0.00001 -0.00000 0.00000 3.06347 D34 -1.09200 -0.00000 0.00001 -0.00000 0.00001 -1.09199 D35 1.02353 0.00000 0.00001 -0.00000 0.00001 1.02353 D36 -1.11453 0.00000 0.00001 -0.00000 0.00000 -1.11453 D37 1.01319 0.00000 0.00001 -0.00000 0.00001 1.01319 D38 3.12872 0.00000 0.00001 -0.00000 0.00001 3.12872 D39 -1.00647 0.00000 -0.00000 -0.00000 -0.00000 -1.00647 D40 1.11664 0.00000 -0.00000 -0.00000 -0.00000 1.11664 D41 -3.10193 0.00000 -0.00000 -0.00000 -0.00000 -3.10193 D42 -3.12332 0.00000 -0.00000 -0.00000 -0.00000 -3.12332 D43 -1.00021 0.00000 -0.00000 -0.00000 -0.00000 -1.00022 D44 1.06441 0.00000 -0.00000 -0.00000 -0.00000 1.06440 D45 1.05575 -0.00000 -0.00000 -0.00000 -0.00000 1.05574 D46 -3.10433 -0.00000 -0.00000 -0.00000 -0.00000 -3.10434 D47 -1.03971 0.00000 -0.00000 -0.00000 -0.00000 -1.03972 D48 -0.02296 0.00000 0.00000 -0.00000 0.00000 -0.02296 D49 -3.13182 0.00000 0.00000 -0.00000 -0.00000 -3.13182 D50 2.04625 -0.00000 0.00000 -0.00000 0.00000 2.04625 D51 -1.06261 -0.00000 0.00000 -0.00000 0.00000 -1.06261 D52 -2.12453 0.00000 -0.00000 -0.00000 -0.00000 -2.12453 D53 1.04980 0.00000 -0.00000 -0.00000 -0.00000 1.04980 D54 1.01251 0.00000 -0.00000 0.00000 -0.00000 1.01250 D55 3.10675 0.00000 -0.00000 0.00000 -0.00000 3.10675 D56 -1.08237 0.00000 -0.00000 0.00000 -0.00000 -1.08237 D57 -1.12039 -0.00000 -0.00001 0.00000 -0.00001 -1.12040 D58 0.97385 -0.00000 -0.00001 0.00000 -0.00001 0.97385 D59 3.06791 -0.00000 -0.00001 0.00000 -0.00001 3.06791 D60 3.09418 0.00000 -0.00000 0.00000 -0.00000 3.09418 D61 -1.09476 0.00000 -0.00001 0.00000 -0.00000 -1.09476 D62 0.99931 0.00000 -0.00000 0.00000 -0.00000 0.99930 D63 2.35135 0.00000 0.00003 0.00000 0.00003 2.35138 D64 -0.81222 0.00000 0.00002 0.00000 0.00002 -0.81219 D65 -1.79294 0.00000 0.00003 0.00000 0.00003 -1.79292 D66 1.32667 0.00000 0.00002 0.00000 0.00002 1.32670 D67 0.28833 0.00000 0.00003 0.00000 0.00003 0.28836 D68 -2.87524 0.00000 0.00002 0.00000 0.00002 -2.87521 D69 -0.01256 -0.00000 -0.00000 0.00000 -0.00000 -0.01256 D70 -3.13984 -0.00000 -0.00000 0.00000 -0.00000 -3.13985 D71 3.10435 0.00000 0.00000 -0.00000 0.00000 3.10435 D72 -0.02294 -0.00000 0.00000 -0.00000 0.00000 -0.02294 D73 2.85947 0.00000 0.00000 0.00000 0.00000 2.85948 D74 -0.28353 0.00000 0.00000 0.00000 0.00000 -0.28353 D75 -0.29710 0.00000 0.00000 0.00000 0.00000 -0.29710 D76 2.84308 0.00000 0.00000 0.00000 0.00000 2.84309 D77 3.12846 0.00000 -0.00000 0.00000 -0.00000 3.12846 D78 -0.03199 0.00000 -0.00000 0.00000 -0.00000 -0.03199 D79 -0.01173 -0.00000 0.00000 0.00000 0.00000 -0.01173 D80 3.11100 0.00000 -0.00000 0.00000 0.00000 3.11100 D81 -3.13189 -0.00000 0.00000 -0.00000 0.00000 -3.13189 D82 0.00216 -0.00000 0.00000 -0.00000 -0.00000 0.00216 D83 0.00832 -0.00000 0.00000 -0.00000 0.00000 0.00832 D84 -3.14082 0.00000 -0.00000 0.00000 -0.00000 -3.14082 D85 0.00697 0.00000 -0.00000 0.00000 -0.00000 0.00697 D86 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D87 -3.11596 0.00000 -0.00000 0.00000 -0.00000 -3.11596 D88 0.01623 -0.00000 0.00000 0.00000 0.00000 0.01623 D89 3.13914 -0.00000 0.00000 -0.00000 0.00000 3.13914 D90 0.00129 -0.00000 0.00000 -0.00000 0.00000 0.00129 D91 0.00689 -0.00000 0.00000 -0.00000 -0.00000 0.00689 D92 -3.13096 -0.00000 -0.00000 -0.00000 -0.00000 -3.13096 D93 3.14069 0.00000 -0.00000 0.00000 -0.00000 3.14069 D94 0.00238 -0.00000 -0.00000 0.00000 -0.00000 0.00238 D95 -0.00465 -0.00000 -0.00000 -0.00000 -0.00000 -0.00465 D96 3.14022 -0.00000 0.00000 -0.00000 -0.00000 3.14022 D97 -0.00022 0.00000 -0.00000 0.00000 -0.00000 -0.00022 D98 -3.13421 -0.00000 0.00000 -0.00000 0.00000 -3.13421 D99 3.13807 0.00000 -0.00000 0.00000 -0.00000 3.13807 D100 0.00408 -0.00000 0.00000 0.00000 0.00000 0.00408 D101 -3.11014 -0.00000 0.00000 -0.00000 -0.00000 -3.11014 D102 0.02546 0.00000 0.00000 -0.00000 -0.00000 0.02546 D103 0.00023 -0.00000 0.00000 -0.00000 0.00000 0.00023 D104 3.13583 0.00000 0.00000 -0.00000 0.00000 3.13583 D105 -0.02050 0.00000 -0.00000 0.00000 -0.00000 -0.02050 D106 3.10838 -0.00000 -0.00000 0.00000 -0.00000 3.10838 D107 -3.13041 -0.00000 -0.00000 -0.00000 -0.00000 -3.13041 D108 -0.00154 -0.00000 -0.00000 -0.00000 -0.00000 -0.00154 D109 3.14065 0.00000 -0.00000 0.00000 0.00000 3.14065 D110 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D111 0.00507 -0.00000 0.00000 0.00000 0.00000 0.00507 D112 -3.13437 -0.00000 0.00000 0.00000 0.00000 -3.13437 D113 -3.14079 -0.00000 -0.00000 -0.00000 -0.00000 -3.14079 D114 -0.00006 -0.00000 0.00000 -0.00000 0.00000 -0.00006 D115 -0.00135 -0.00000 -0.00000 -0.00000 -0.00000 -0.00135 D116 3.13938 -0.00000 0.00000 -0.00000 -0.00000 3.13938 D117 0.00006 -0.00000 0.00000 -0.00000 0.00000 0.00006 D118 3.14050 0.00000 0.00000 -0.00000 0.00000 3.14050 D119 -3.14066 -0.00000 -0.00000 -0.00000 -0.00000 -3.14066 D120 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 D121 3.13044 0.00000 0.00000 0.00000 0.00000 3.13044 D122 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D123 -0.01003 0.00000 0.00000 0.00000 0.00000 -0.01003 D124 -3.13907 0.00000 -0.00000 0.00000 0.00000 -3.13907 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 0.000020 0.000004 NO Predicted change in Energy=-3.590686D-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) 1.7347 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7172 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3539 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3432 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4048 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9741 -DE/DX = 0.0 ! ! R7 R(5,6) 1.348 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3456 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4492 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3195 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3595 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3201 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3014 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3812 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1578 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0806 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0815 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5502 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0913 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0915 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5601 -DE/DX = 0.0 ! ! R22 R(13,26) 1.524 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5346 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5066 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0931 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0919 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0921 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0923 -DE/DX = 0.0 ! ! R29 R(17,18) 1.367 -DE/DX = 0.0 ! ! R30 R(17,36) 1.0798 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4743 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4383 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4009 -DE/DX = 0.0 ! ! R34 R(20,25) 1.4003 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3859 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0847 -DE/DX = 0.0 ! ! R37 R(22,23) 1.3999 -DE/DX = 0.0 ! ! R38 R(22,38) 1.084 -DE/DX = 0.0 ! ! R39 R(23,24) 1.3989 -DE/DX = 0.0 ! ! R40 R(24,25) 1.387 -DE/DX = 0.0 ! ! R41 R(24,39) 1.0841 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0838 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3943 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3948 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3865 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0823 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3855 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3913 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0833 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3847 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0836 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.5077 -DE/DX = 0.0 ! ! A2 A(13,4,34) 107.154 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.6619 -DE/DX = 0.0 ! ! A4 A(6,5,12) 120.8996 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.314 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.5792 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.3882 -DE/DX = 0.0 ! ! A8 A(16,8,18) 111.9981 -DE/DX = 0.0 ! ! A9 A(6,10,7) 114.9799 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.7008 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.3181 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.3889 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.7891 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.8202 -DE/DX = 0.0 ! ! A15 A(5,12,13) 111.4337 -DE/DX = 0.0 ! ! A16 A(5,12,44) 109.0664 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.4962 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.6971 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.9117 -DE/DX = 0.0 ! ! A20 A(44,12,45) 109.1229 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.6199 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.6647 -DE/DX = 0.0 ! ! A23 A(4,13,26) 106.953 -DE/DX = 0.0 ! ! A24 A(12,13,14) 110.0146 -DE/DX = 0.0 ! ! A25 A(12,13,26) 109.2208 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.3086 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.0222 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.4473 -DE/DX = 0.0 ! ! A29 A(13,14,35) 108.1184 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.4848 -DE/DX = 0.0 ! ! A31 A(15,14,35) 109.4411 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.2685 -DE/DX = 0.0 ! ! A33 A(14,15,46) 109.8389 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.2794 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.4986 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.8704 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.788 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.523 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.8906 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.3722 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.7266 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.3527 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.8961 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.7364 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.2463 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.4486 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.3002 -DE/DX = 0.0 ! ! A48 A(18,20,21) 120.9442 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.7892 -DE/DX = 0.0 ! ! A50 A(21,20,25) 119.2666 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.626 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.2005 -DE/DX = 0.0 ! ! A53 A(22,21,37) 119.1648 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.556 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.5061 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.9357 -DE/DX = 0.0 ! ! A57 A(19,23,22) 119.7632 -DE/DX = 0.0 ! ! A58 A(19,23,24) 119.8557 -DE/DX = 0.0 ! ! A59 A(22,23,24) 120.3808 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.5829 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.9215 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.4953 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.5846 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.3649 -DE/DX = 0.0 ! ! A65 A(24,25,40) 120.0491 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.6757 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.0225 -DE/DX = 0.0 ! ! A68 A(27,26,31) 117.2766 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.6326 -DE/DX = 0.0 ! ! A70 A(26,27,41) 120.0092 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.3572 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.5193 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.8091 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.6715 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.1855 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.1377 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.6767 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.1021 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.701 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.1968 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.1099 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.7547 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.1316 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9723 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0459 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) -0.0246 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 178.8299 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.4155 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.299 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 70.0197 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -51.5 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -171.6831 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.3786 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 176.6845 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.4617 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) 179.9903 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -176.3639 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 4.088 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -90.3479 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 147.1447 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 29.5093 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 85.1542 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -37.3531 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -154.9886 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.1868 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.4289 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.0775 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6863 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.3189 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.8442 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.3739 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -179.2107 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.7143 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) 179.9558 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 53.9589 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 175.8685 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -62.9207 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 175.5238 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -62.5666 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 58.6442 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -63.8579 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 58.0518 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 179.2625 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -57.6665 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 63.9785 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -177.7274 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) -178.9532 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -57.3082 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 60.9859 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 60.4896 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -177.8654 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -59.5713 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -1.3157 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -179.44 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 117.2414 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -60.8829 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -121.7265 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 60.1492 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 58.0121 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 178.0034 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -62.0155 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -64.1941 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 55.7972 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 175.7783 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 177.2835 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -62.7252 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 57.2558 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 134.724 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -46.5353 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -102.7265 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 76.0141 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 16.5218 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -164.7376 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.7196 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.9 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 177.8663 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.3141 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 163.8359 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -16.2449 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -17.0223 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 162.8969 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.2474 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.8331 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.6722 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.2473 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.444 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.1238 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.4765 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) -179.9557 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.3991 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8605 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.5316 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.9298 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.8594 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.074 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.3949 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.3905 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9483 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.1364 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.2666 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.9215 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0124 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.5772 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.7984 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2336 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -178.1976 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 1.4589 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) 0.0132 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.6697 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -1.1743 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 178.0969 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.3593 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) -0.088 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.9459 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) 0.0693 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.2906 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.586 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9538 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) -0.0032 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) -0.0775 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.873 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.0034 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) 179.9375 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9463 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) -0.0122 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.3609 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) 0.0803 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.5749 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) -179.8554 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963066 7.943621 6.660928 2 9 0 -2.017623 10.800391 2.891139 3 9 0 2.343912 9.541020 -0.062684 4 8 0 1.107461 8.410664 4.434438 5 7 0 1.136161 11.165363 5.059636 6 7 0 2.178859 10.894563 5.869993 7 7 0 2.712440 12.542354 4.419283 8 7 0 -0.481844 7.355704 6.489843 9 7 0 3.710812 4.230068 12.044753 10 6 0 3.096946 11.744485 5.450742 11 6 0 1.473365 12.143675 4.199517 12 6 0 -0.086392 10.390973 5.135928 13 6 0 -0.045359 9.171866 4.179308 14 6 0 -1.329331 8.305120 4.363564 15 6 0 -1.300554 7.076327 3.444778 16 6 0 -1.461623 7.858342 5.796294 17 6 0 -2.194854 7.254244 8.033327 18 6 0 -0.875565 7.013298 7.768698 19 6 0 2.937373 4.703015 11.324606 20 6 0 0.107869 6.426487 8.697197 21 6 0 -0.142410 6.376767 10.074656 22 6 0 0.779875 5.809652 10.939789 23 6 0 1.975710 5.289865 10.430402 24 6 0 2.242096 5.342168 9.058072 25 6 0 1.310305 5.908358 8.200773 26 6 0 0.057524 9.665802 2.741239 27 6 0 1.171723 9.358323 1.961511 28 6 0 1.260258 9.850196 0.668259 29 6 0 0.278749 10.647979 0.102636 30 6 0 -0.837669 10.960985 0.871642 31 6 0 -0.925919 10.468060 2.162618 32 1 0 4.074895 11.795124 5.907744 33 1 0 0.791979 12.527165 3.452292 34 1 0 0.984168 7.984360 5.301525 35 1 0 -2.195673 8.924086 4.116273 36 1 0 -2.751510 7.048832 8.935525 37 1 0 -1.056112 6.799175 10.478816 38 1 0 0.585219 5.774233 12.005612 39 1 0 3.171175 4.938511 8.671772 40 1 0 1.505893 5.946653 7.135448 41 1 0 1.964078 8.743455 2.368303 42 1 0 0.391085 11.011751 -0.911544 43 1 0 -1.638644 11.581020 0.486659 44 1 0 -0.933305 11.037687 4.900446 45 1 0 -0.173308 10.049977 6.169143 46 1 0 -0.411232 6.478190 3.653650 47 1 0 -2.187168 6.460182 3.608847 48 1 0 -1.280130 7.382871 2.396569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.823515 0.000000 3 F 8.713361 5.416095 0.000000 4 O 4.663108 4.225958 4.799023 0.000000 5 N 5.454119 3.844729 5.507751 2.824901 0.000000 6 N 5.981056 5.147126 6.087362 3.062428 1.348047 7 N 7.640988 5.267178 5.406649 4.432500 2.188793 8 N 2.555656 5.212980 7.462983 2.804197 4.379147 9 N 9.344341 12.640125 13.291526 9.064861 10.174429 10 C 7.254989 5.796697 5.984996 4.013139 2.081592 11 C 6.586419 3.962735 5.069322 3.758250 1.345587 12 C 4.073133 2.989374 5.801238 2.416401 1.449184 13 C 4.022442 2.863791 4.882559 1.404818 2.478910 14 C 2.842121 2.977945 5.883183 2.440107 3.839812 15 C 3.722870 3.832670 5.626645 2.925477 5.026486 16 C 1.734703 4.171895 7.186176 2.959713 4.269371 17 C 1.717227 6.248892 9.559034 5.019422 5.935937 18 C 2.539747 6.279884 8.836569 4.123386 5.350298 19 C 8.189420 11.526202 12.386640 8.035524 9.179115 20 C 3.984813 7.573576 9.562203 4.807001 6.061863 21 C 4.697305 8.642210 10.906877 6.124620 7.050945 22 C 6.072239 9.874929 11.722787 7.013713 7.961581 23 C 6.755950 10.156431 11.327522 6.815044 8.004464 24 C 6.293455 9.271918 10.041361 5.664014 7.149838 25 C 4.977461 7.949799 9.085665 4.526363 6.126432 26 C 5.239640 2.369810 3.620100 2.354711 2.964305 27 C 6.417350 3.621561 2.346225 2.649067 3.586787 28 C 7.575195 4.072907 1.343195 4.034811 4.585767 29 C 7.799622 3.615565 2.348954 4.945387 5.057143 30 C 6.865685 2.344451 3.607177 4.793869 4.634336 31 C 5.545949 1.353885 4.062410 3.678136 3.623689 32 H 8.058180 6.870821 6.612360 4.736124 3.122827 33 H 6.738292 3.345222 4.866274 4.243787 2.134601 34 H 4.174960 4.769774 5.748638 0.974052 3.193805 35 H 2.832926 2.247927 6.200978 3.357906 4.124849 36 H 2.453405 7.151740 10.636828 6.083258 6.861656 37 H 4.418428 8.631748 11.410570 6.619098 7.296380 38 H 6.772165 10.728964 12.764226 8.034063 8.809903 39 H 7.120610 9.731442 9.907481 5.854037 7.480808 40 H 4.917788 7.347659 8.089182 3.677710 5.628555 41 H 6.583549 4.512016 2.586519 2.261296 3.714076 42 H 8.832105 4.506323 2.587885 5.988186 6.019445 43 H 7.287411 2.556273 4.508229 5.759966 5.365113 44 H 4.097862 2.295511 6.132930 3.359039 2.079503 45 H 3.530062 3.835352 6.740260 2.708675 2.046900 46 H 4.207501 4.673686 5.548233 2.578859 5.132330 47 H 3.481064 4.402415 6.595634 3.916703 5.940373 48 H 4.618600 3.530997 4.882542 3.303008 5.218969 6 7 8 9 10 6 N 0.000000 7 N 2.259311 0.000000 8 N 4.470691 6.433662 0.000000 9 N 9.213579 11.324250 7.629219 0.000000 10 C 1.319479 1.359539 5.757505 10.016201 0.000000 11 C 2.201929 1.320056 5.656244 11.365697 2.088284 12 C 2.433889 3.602150 3.346988 10.005367 3.473434 13 C 3.282262 4.361563 2.971118 10.019752 4.255466 14 C 4.613236 5.856038 2.478042 10.050361 5.709914 15 C 5.706742 6.850637 3.165558 10.352514 6.719642 16 C 4.741010 6.423311 1.301393 8.886040 6.000172 17 C 6.087799 8.068889 2.308038 7.753327 7.405077 18 C 5.291389 7.393431 1.381205 6.860457 6.598325 19 C 8.286338 10.449369 6.488661 1.157800 9.171153 20 C 5.678537 7.904946 2.466499 5.386240 6.910511 21 C 6.593782 8.840129 3.731543 4.830830 7.790148 22 C 7.315483 9.569800 4.876908 3.508051 8.409560 23 C 7.228501 9.448541 5.082840 2.596128 8.228992 24 C 6.402885 8.578011 4.250879 3.509153 7.398194 25 C 5.572177 7.763733 2.869475 4.832730 6.694411 26 C 3.974798 4.258986 4.436159 11.377570 4.571697 27 C 4.318633 4.307262 5.220207 11.593867 4.644888 28 C 5.384474 4.840116 6.568733 12.923454 5.462041 29 C 6.077304 5.305181 7.225925 13.985092 6.143842 30 C 5.838439 5.262106 6.684972 13.814207 6.087957 31 C 4.854501 4.757404 5.348724 12.572526 5.350183 32 H 2.099379 2.151779 6.388362 9.748103 1.080648 33 H 3.230186 2.150226 6.131342 12.296007 3.149486 34 H 3.196830 4.953845 1.989095 8.185378 4.315627 35 H 5.108311 6.105183 3.321275 10.944458 6.143881 36 H 6.963883 8.968276 3.350659 7.705475 8.270267 37 H 6.962649 9.159915 4.068343 5.637024 8.184468 38 H 8.148821 10.386767 5.836384 3.486447 9.215151 39 H 6.656516 8.724249 4.893687 3.488567 7.530061 40 H 5.151317 7.234403 2.520581 5.648859 6.243760 41 H 4.115243 4.381575 4.989538 10.819216 4.448707 42 H 7.014208 6.012416 8.301158 14.995914 6.952500 43 H 6.635122 5.943200 7.431669 14.705193 6.862554 44 H 3.262832 3.973286 4.035716 10.906541 4.128597 45 H 2.517043 4.195414 2.730778 9.136768 3.752602 46 H 5.578987 6.864227 2.969682 9.615400 6.578048 47 H 6.621080 7.852120 3.465578 10.532051 7.696642 48 H 6.030030 6.830246 4.170479 11.310930 6.892782 11 12 13 14 15 11 C 0.000000 12 C 2.526197 0.000000 13 C 3.337451 1.550170 0.000000 14 C 4.755683 2.547985 1.560059 0.000000 15 C 5.826000 3.914212 2.550751 1.534577 0.000000 16 C 5.433961 2.956613 2.519086 1.506594 2.483368 17 C 7.215294 4.762311 4.811556 3.914158 4.678269 18 C 6.676622 4.354648 4.269939 3.670101 4.345212 19 C 10.405461 8.932846 8.939944 8.923902 9.256582 20 C 7.401347 5.332684 5.288848 4.937123 5.476664 21 C 8.389590 6.364591 6.525116 6.143607 6.766532 22 C 9.275345 7.444711 7.595367 7.343218 7.880852 23 C 9.276367 7.635772 7.630913 7.538009 7.919866 24 C 8.393867 6.804080 6.610702 6.600954 6.860520 25 C 7.410520 5.606948 5.353550 5.237969 5.549794 26 C 3.204846 2.506216 1.524008 2.531158 3.007445 27 C 3.585784 3.567372 2.536667 3.624137 3.676920 28 C 4.216070 4.697443 3.806866 4.769540 4.686274 29 C 4.522019 5.053059 4.347782 5.121564 5.140118 30 C 4.220710 4.367318 3.843091 4.414620 4.682506 31 C 3.565559 3.090521 2.553927 3.112108 3.645291 32 H 3.131690 4.459109 5.181261 6.615912 7.564965 33 H 1.081526 2.858230 3.533796 4.812072 5.838698 34 H 4.330546 2.639186 1.931183 2.516930 3.080907 35 H 4.882062 2.764150 2.165461 1.093078 2.160175 36 H 8.138597 5.719239 5.869594 4.950119 5.679290 37 H 8.625052 6.510593 6.806989 6.303874 7.043738 38 H 10.114035 8.304090 8.555266 8.274768 8.862249 39 H 8.648584 7.269337 6.960576 7.081615 7.203337 40 H 6.857392 5.126932 4.641891 4.613481 4.772143 41 H 3.893024 3.818179 2.738816 3.875533 3.820463 42 H 5.345608 6.097972 5.430693 6.173528 6.109562 43 H 4.877141 5.043947 4.688095 5.085035 5.399725 44 H 2.739813 1.091309 2.188556 2.812829 4.236298 45 H 3.312783 1.091497 2.178737 2.764242 4.187534 46 H 5.995615 4.196730 2.768768 2.164384 1.091919 47 H 6.786051 4.711301 3.502286 2.170087 1.092080 48 H 5.787713 4.240021 2.811285 2.173024 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.430407 0.000000 18 C 2.224397 1.366971 0.000000 19 C 7.737537 6.609164 5.702664 0.000000 20 C 3.595658 2.535437 1.474314 4.228442 0.000000 21 C 4.715906 3.024817 2.502026 3.721409 1.400894 22 C 5.973022 4.402657 3.774264 2.455102 2.421011 23 C 6.315638 5.195995 4.264347 1.438329 2.790114 24 C 5.539663 4.938893 3.764966 2.455422 2.420930 25 C 4.155423 3.758402 2.487088 3.722705 1.400266 26 C 3.861098 6.236586 5.760362 10.324581 6.780054 27 C 4.887741 7.254512 6.588926 10.604573 7.422730 28 C 6.137822 8.539379 7.938889 11.952569 8.804183 29 C 6.574854 8.973963 8.562234 12.974725 9.576882 30 C 5.853879 8.177506 7.947014 12.754512 9.093680 31 C 4.505686 6.812050 6.585290 11.493598 7.752661 32 H 6.794388 8.027917 7.129941 8.996353 7.234681 33 H 5.689549 7.596759 7.198249 11.304572 8.074361 34 H 2.498513 4.254643 3.238596 7.131601 3.837376 35 H 2.120639 4.258131 4.328279 9.804369 5.703435 36 H 3.489110 1.079825 2.209507 6.601057 2.936011 37 H 4.817913 2.735734 2.724553 4.588809 2.160536 38 H 6.862121 5.069348 4.649797 2.672808 3.405717 39 H 6.185192 5.879158 4.636420 2.673509 3.405666 40 H 3.775452 4.026352 2.685159 4.598349 2.150295 41 H 4.926457 7.183799 6.342025 9.873592 6.990620 42 H 7.640131 10.040749 9.640468 14.000253 10.650482 43 H 6.487055 8.716797 8.629858 13.627471 9.850505 44 H 3.345131 5.071577 4.942257 9.817334 6.063211 45 H 2.569442 3.921473 3.503307 8.052648 4.427166 46 H 2.756640 4.792196 4.175592 8.556165 5.070455 47 H 2.695587 4.495177 4.396658 9.427698 5.582082 48 H 3.437607 5.711944 5.400002 10.231266 6.522203 21 22 23 24 25 21 C 0.000000 22 C 1.385888 0.000000 23 C 2.407144 1.399883 0.000000 24 C 2.791005 2.428474 1.398923 0.000000 25 C 2.416862 2.791649 2.407601 1.387000 0.000000 26 C 8.039697 9.088889 9.052706 7.960437 6.744951 27 C 8.742983 9.662096 9.429786 8.224135 7.130909 28 C 10.124845 11.048126 10.798515 9.574721 8.501727 29 C 10.856418 11.878738 11.758053 10.592743 9.439700 30 C 10.305043 11.424546 11.465016 10.395850 9.157455 31 C 8.941640 10.082124 10.177888 9.157423 7.889924 32 H 8.031651 8.485547 8.196305 7.411098 6.896010 33 H 9.086043 10.059211 10.122932 9.227773 8.162435 34 H 5.161038 6.046578 5.877826 4.761849 3.580752 35 H 6.797577 8.069322 8.395012 7.546212 6.170060 36 H 2.925182 4.245388 5.260725 5.278619 4.282392 37 H 1.084723 2.136001 3.387079 3.875507 3.403375 38 H 2.149670 1.084031 2.156238 3.408799 3.875633 39 H 3.875114 3.408974 2.155312 1.084138 2.150647 40 H 3.397182 3.875420 3.392465 2.145666 1.083807 41 H 8.332250 9.136735 8.770682 7.509931 6.517892 42 H 11.935840 12.948632 12.801982 11.617386 10.484460 43 H 11.011478 12.183015 12.309354 11.289488 10.019129 44 H 7.008719 8.169517 8.490008 7.733561 6.498920 45 H 5.361573 6.453524 6.740569 6.028562 4.845785 46 H 6.427431 7.413063 7.282443 6.126865 4.895378 47 H 6.781938 7.935317 8.076683 7.110724 5.798501 48 H 7.826856 8.927780 8.917603 7.806803 6.524824 26 27 28 29 30 26 C 0.000000 27 C 1.394260 0.000000 28 C 2.403709 1.386462 0.000000 29 C 2.824153 2.432289 1.385549 0.000000 30 C 2.444230 2.791773 2.382544 1.391306 0.000000 31 C 1.394841 2.381610 2.719235 2.393141 1.384695 32 H 5.540762 5.471669 6.257566 7.030359 7.084589 33 H 3.038490 3.522527 3.890539 3.874912 3.430515 34 H 3.200153 3.616442 5.002472 5.883955 5.639437 35 H 2.741853 4.021309 4.968898 5.020344 4.064574 36 H 7.287550 8.328408 9.606748 10.007810 9.164821 37 H 8.326334 9.168260 10.531920 11.147209 10.472162 38 H 10.062374 10.680527 12.066678 12.865775 12.364962 39 H 8.198373 8.280106 9.582926 10.695524 10.638752 40 H 5.936237 6.206512 7.557944 8.548029 8.358892 41 H 2.150524 1.082298 2.147181 3.405993 3.873915 42 H 3.907130 3.405534 2.144866 1.083287 2.166141 43 H 3.410011 3.874756 3.381178 2.166664 1.083613 44 H 2.743353 3.986070 4.912562 4.963863 4.030669 45 H 3.457080 4.471204 5.688123 6.112648 5.416163 46 H 3.348596 3.696519 4.803839 5.520228 5.293096 47 H 4.008414 4.732345 5.658975 5.992654 5.437891 48 H 2.668312 3.178565 3.940599 4.284060 3.914598 31 32 33 34 35 31 C 0.000000 32 H 6.387113 0.000000 33 H 2.975626 4.164453 0.000000 34 H 4.435081 4.943887 4.908531 0.000000 35 H 2.795157 7.125466 4.727485 3.521264 0.000000 36 H 7.803600 8.848421 8.522575 5.294946 5.201031 37 H 9.090480 8.495966 9.251883 5.689617 6.804102 38 H 11.009091 9.252727 10.899730 7.070261 8.938490 39 H 9.472654 7.447798 9.512687 5.041702 8.089526 40 H 7.147438 6.504740 7.574856 2.790649 5.628687 41 H 3.371744 5.127951 4.106740 3.184375 4.515702 42 H 3.388299 7.790174 4.636837 6.936791 6.027322 43 H 2.134360 7.878993 3.949443 6.557289 4.532513 44 H 2.796468 5.164343 2.700426 3.627723 2.583759 45 H 4.097982 4.600120 3.801252 2.521762 3.093843 46 H 4.290355 7.312734 6.170767 2.632715 3.062786 47 H 4.443581 8.541661 6.760777 3.904568 2.515626 48 H 3.114257 7.776415 5.645525 3.731971 2.484139 36 37 38 39 40 36 H 0.000000 37 H 2.306177 0.000000 38 H 4.709968 2.464869 0.000000 39 H 6.292950 4.959580 4.301173 0.000000 40 H 4.751900 4.297531 4.959421 2.479880 0.000000 41 H 8.260565 8.870299 10.178176 7.461126 5.545964 42 H 11.070022 12.230310 13.939950 11.681313 9.573510 43 H 9.652074 11.092727 13.090096 11.586775 9.265020 44 H 5.958078 7.007016 8.971803 8.262542 6.071536 45 H 4.827718 5.469949 7.274732 6.601197 4.537701 46 H 5.805234 6.863075 8.440601 6.354982 4.010090 47 H 5.388737 6.970702 8.869178 7.527319 5.132186 48 H 6.710774 8.106393 9.919725 8.072619 5.681692 41 42 43 44 45 41 H 0.000000 42 H 4.286825 0.000000 43 H 4.957011 2.529592 0.000000 44 H 4.479965 5.961033 4.502691 0.000000 45 H 4.552121 7.167961 6.064810 1.778415 0.000000 46 H 3.525003 6.483663 6.129865 4.755637 4.375155 47 H 4.897462 6.913617 6.022617 4.918735 4.847409 48 H 3.518079 5.187036 4.626094 4.443802 4.750876 46 47 48 46 H 0.000000 47 H 1.776592 0.000000 48 H 1.775861 1.773045 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2361362 0.0722607 0.0650452 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.97560 -25.28307 -25.26899 -19.64553 -14.85389 Alpha occ. eigenvalues -- -14.78932 -14.78744 -14.77369 -14.75494 -10.64823 Alpha occ. eigenvalues -- -10.64357 -10.63846 -10.63763 -10.61764 -10.60793 Alpha occ. eigenvalues -- -10.60268 -10.60253 -10.60033 -10.59716 -10.59499 Alpha occ. eigenvalues -- -10.58889 -10.58328 -10.58312 -10.58096 -10.58022 Alpha occ. eigenvalues -- -10.57455 -10.57397 -10.57172 -10.57093 -10.56853 Alpha occ. eigenvalues -- -10.54731 -8.32188 -6.24156 -6.23932 -6.23751 Alpha occ. eigenvalues -- -1.37914 -1.36879 -1.20214 -1.16353 -1.09883 Alpha occ. eigenvalues -- -1.02474 -1.01435 -0.98884 -0.98793 -0.95105 Alpha occ. eigenvalues -- -0.93106 -0.91334 -0.90224 -0.87794 -0.86709 Alpha occ. eigenvalues -- -0.85927 -0.83963 -0.82771 -0.76792 -0.74959 Alpha occ. eigenvalues -- -0.73380 -0.72556 -0.71578 -0.71135 -0.69428 Alpha occ. eigenvalues -- -0.67959 -0.67531 -0.64445 -0.64144 -0.62949 Alpha occ. eigenvalues -- -0.62123 -0.61852 -0.60320 -0.59766 -0.58181 Alpha occ. eigenvalues -- -0.57646 -0.56934 -0.56248 -0.55366 -0.54436 Alpha occ. eigenvalues -- -0.53714 -0.53373 -0.53050 -0.52352 -0.51704 Alpha occ. eigenvalues -- -0.50767 -0.50750 -0.50531 -0.49560 -0.49381 Alpha occ. eigenvalues -- -0.48525 -0.47893 -0.47447 -0.47079 -0.46476 Alpha occ. eigenvalues -- -0.45503 -0.45011 -0.44520 -0.43925 -0.43387 Alpha occ. eigenvalues -- -0.43083 -0.42541 -0.42181 -0.41330 -0.40978 Alpha occ. eigenvalues -- -0.40427 -0.40219 -0.37290 -0.36015 -0.35507 Alpha occ. eigenvalues -- -0.35294 -0.34994 -0.34523 -0.32848 -0.32321 Alpha occ. eigenvalues -- -0.31839 -0.30055 -0.28496 Alpha virt. eigenvalues -- -0.03563 -0.00135 0.00844 0.01623 0.02940 Alpha virt. eigenvalues -- 0.04588 0.05128 0.07375 0.07836 0.09975 Alpha virt. eigenvalues -- 0.11642 0.12547 0.13516 0.14170 0.14624 Alpha virt. eigenvalues -- 0.15440 0.16312 0.16842 0.17120 0.17794 Alpha virt. eigenvalues -- 0.18753 0.19032 0.19667 0.19868 0.20616 Alpha virt. eigenvalues -- 0.20947 0.21137 0.21773 0.21918 0.22242 Alpha virt. eigenvalues -- 0.22546 0.23163 0.23690 0.24282 0.25116 Alpha virt. eigenvalues -- 0.26111 0.26716 0.27030 0.27880 0.28451 Alpha virt. eigenvalues -- 0.28819 0.29777 0.30324 0.30966 0.32143 Alpha virt. eigenvalues -- 0.32573 0.33287 0.34073 0.34407 0.35836 Alpha virt. eigenvalues -- 0.36432 0.36718 0.37924 0.38723 0.40091 Alpha virt. eigenvalues -- 0.40648 0.42450 0.43088 0.43954 0.44620 Alpha virt. eigenvalues -- 0.47647 0.47894 0.48767 0.50357 0.51783 Alpha virt. eigenvalues -- 0.52878 0.53383 0.53961 0.54528 0.55363 Alpha virt. eigenvalues -- 0.55900 0.56759 0.57023 0.57161 0.57833 Alpha virt. eigenvalues -- 0.58297 0.58893 0.59211 0.60093 0.60658 Alpha virt. eigenvalues -- 0.60749 0.61582 0.61891 0.62211 0.62704 Alpha virt. eigenvalues -- 0.62747 0.63148 0.63297 0.63961 0.64266 Alpha virt. eigenvalues -- 0.64542 0.64924 0.65287 0.66207 0.66842 Alpha virt. eigenvalues -- 0.67796 0.68170 0.69461 0.69790 0.70068 Alpha virt. eigenvalues -- 0.70252 0.71009 0.71653 0.72554 0.73418 Alpha virt. eigenvalues -- 0.74296 0.74675 0.75029 0.75983 0.77238 Alpha virt. eigenvalues -- 0.77295 0.77998 0.78486 0.79724 0.81122 Alpha virt. eigenvalues -- 0.81193 0.81886 0.82553 0.82874 0.83305 Alpha virt. eigenvalues -- 0.83620 0.83926 0.84344 0.85097 0.85771 Alpha virt. eigenvalues -- 0.86436 0.86785 0.87182 0.87420 0.88455 Alpha virt. eigenvalues -- 0.88835 0.89042 0.89438 0.89886 0.90648 Alpha virt. eigenvalues -- 0.91300 0.91578 0.92196 0.92607 0.92772 Alpha virt. eigenvalues -- 0.93350 0.93982 0.94593 0.95270 0.95950 Alpha virt. eigenvalues -- 0.96694 0.96924 0.97868 0.98559 0.98860 Alpha virt. eigenvalues -- 0.99773 1.00431 1.00572 1.02136 1.03269 Alpha virt. eigenvalues -- 1.04191 1.04792 1.05660 1.06061 1.06415 Alpha virt. eigenvalues -- 1.07815 1.09664 1.10433 1.13027 1.14171 Alpha virt. eigenvalues -- 1.14467 1.14819 1.15499 1.16415 1.17178 Alpha virt. eigenvalues -- 1.17890 1.19409 1.20030 1.21467 1.21695 Alpha virt. eigenvalues -- 1.23111 1.23937 1.24920 1.25299 1.26967 Alpha virt. eigenvalues -- 1.28246 1.29038 1.29372 1.30756 1.31274 Alpha virt. eigenvalues -- 1.32150 1.32800 1.34530 1.35175 1.36510 Alpha virt. eigenvalues -- 1.37281 1.38279 1.38908 1.40152 1.40802 Alpha virt. eigenvalues -- 1.41603 1.41916 1.42534 1.43178 1.43432 Alpha virt. eigenvalues -- 1.43662 1.44140 1.44824 1.45065 1.46786 Alpha virt. eigenvalues -- 1.47110 1.47690 1.48886 1.49871 1.51109 Alpha virt. eigenvalues -- 1.51214 1.52528 1.54419 1.54797 1.55541 Alpha virt. eigenvalues -- 1.55860 1.56527 1.56837 1.58305 1.59106 Alpha virt. eigenvalues -- 1.59450 1.61467 1.63233 1.63840 1.66459 Alpha virt. eigenvalues -- 1.67981 1.70399 1.70606 1.71711 1.73470 Alpha virt. eigenvalues -- 1.74095 1.77159 1.79560 1.79612 1.79881 Alpha virt. eigenvalues -- 1.80591 1.81459 1.81925 1.83316 1.84137 Alpha virt. eigenvalues -- 1.84530 1.85116 1.86157 1.87250 1.87756 Alpha virt. eigenvalues -- 1.87835 1.89104 1.89404 1.89982 1.90383 Alpha virt. eigenvalues -- 1.91362 1.91708 1.92740 1.94273 1.94891 Alpha virt. eigenvalues -- 1.96177 1.96492 1.97000 1.97705 1.97741 Alpha virt. eigenvalues -- 1.98218 1.98581 1.99375 1.99830 2.00528 Alpha virt. eigenvalues -- 2.00907 2.00920 2.01808 2.02213 2.02891 Alpha virt. eigenvalues -- 2.04594 2.05283 2.05688 2.06971 2.08707 Alpha virt. eigenvalues -- 2.09312 2.09742 2.10572 2.11074 2.11691 Alpha virt. eigenvalues -- 2.13010 2.13720 2.14009 2.14911 2.15176 Alpha virt. eigenvalues -- 2.15741 2.17311 2.18608 2.19024 2.20325 Alpha virt. eigenvalues -- 2.20700 2.22057 2.24055 2.25610 2.26217 Alpha virt. eigenvalues -- 2.26465 2.27355 2.28327 2.29518 2.30268 Alpha virt. eigenvalues -- 2.30785 2.31357 2.31597 2.32352 2.33319 Alpha virt. eigenvalues -- 2.33449 2.35231 2.35382 2.36054 2.36539 Alpha virt. eigenvalues -- 2.37795 2.38382 2.38818 2.39592 2.40331 Alpha virt. eigenvalues -- 2.41802 2.42318 2.42991 2.43131 2.44110 Alpha virt. eigenvalues -- 2.44745 2.46092 2.46893 2.47117 2.48285 Alpha virt. eigenvalues -- 2.49914 2.50943 2.51564 2.51757 2.52613 Alpha virt. eigenvalues -- 2.53411 2.53925 2.54726 2.55378 2.56328 Alpha virt. eigenvalues -- 2.57750 2.58809 2.60039 2.60436 2.60574 Alpha virt. eigenvalues -- 2.61359 2.61791 2.64147 2.64709 2.65360 Alpha virt. eigenvalues -- 2.66253 2.66444 2.67049 2.67500 2.67636 Alpha virt. eigenvalues -- 2.68525 2.70196 2.70506 2.71697 2.72045 Alpha virt. eigenvalues -- 2.73805 2.74708 2.76264 2.77415 2.77464 Alpha virt. eigenvalues -- 2.78911 2.79262 2.81512 2.82934 2.84525 Alpha virt. eigenvalues -- 2.85220 2.85651 2.86095 2.87603 2.89013 Alpha virt. eigenvalues -- 2.90595 2.92066 2.92582 2.94153 2.95767 Alpha virt. eigenvalues -- 2.97273 2.98035 3.02990 3.04143 3.05134 Alpha virt. eigenvalues -- 3.06908 3.07562 3.08979 3.11433 3.14113 Alpha virt. eigenvalues -- 3.17062 3.17411 3.18691 3.19362 3.21214 Alpha virt. eigenvalues -- 3.22222 3.23722 3.26210 3.28554 3.31865 Alpha virt. eigenvalues -- 3.35114 3.35984 3.37312 3.38672 3.44587 Alpha virt. eigenvalues -- 3.45438 3.46766 3.47539 3.49059 3.50405 Alpha virt. eigenvalues -- 3.50501 3.57489 3.58377 3.78023 3.78900 Alpha virt. eigenvalues -- 3.82457 3.99998 4.04806 4.06722 4.07775 Alpha virt. eigenvalues -- 4.10939 4.12910 4.14042 4.16519 4.17098 Alpha virt. eigenvalues -- 4.19653 4.23632 4.26902 4.27799 4.32008 Alpha virt. eigenvalues -- 4.35140 4.40150 4.41633 4.43399 4.44996 Alpha virt. eigenvalues -- 4.46874 4.48150 4.53942 4.64416 4.65238 Alpha virt. eigenvalues -- 4.69813 4.76364 4.87583 4.91358 5.32506 Alpha virt. eigenvalues -- 5.79301 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.266279 -0.000073 0.000000 -0.000335 -0.000011 -0.000002 2 F -0.000073 9.111107 0.000000 0.000018 -0.000087 -0.000001 3 F 0.000000 0.000000 9.104704 0.000000 -0.000000 -0.000000 4 O -0.000335 0.000018 0.000000 8.264442 -0.003715 0.002999 5 N -0.000011 -0.000087 -0.000000 -0.003715 6.770475 0.287331 6 N -0.000002 -0.000001 -0.000000 0.002999 0.287331 6.789381 7 N -0.000000 -0.000000 0.000000 -0.000051 -0.084797 -0.072158 8 N -0.086872 -0.000000 0.000000 -0.016863 0.000010 -0.000037 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.000000 0.000000 -0.000000 0.000373 -0.125828 0.482985 11 C 0.000000 0.000001 -0.000001 0.000687 0.379604 -0.111341 12 C 0.001538 -0.006537 0.000000 -0.061371 0.242127 -0.052217 13 C 0.001271 0.003121 -0.000031 0.234200 -0.057107 -0.002507 14 C -0.056823 -0.008302 0.000000 -0.050556 0.004098 -0.000003 15 C 0.000365 -0.000060 -0.000000 -0.005674 -0.000102 0.000000 16 C 0.335080 0.000275 -0.000000 -0.008300 0.000089 -0.000034 17 C 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-0.000000 0.000000 -0.000001 0.001128 -0.000221 -0.000000 35 H 0.000000 -0.000000 -0.000000 0.000000 -0.000021 0.000000 36 H 0.001509 -0.000000 0.000000 -0.000005 0.000000 -0.000000 37 H 0.535206 -0.003982 0.000015 -0.000127 0.000000 -0.000000 38 H -0.003982 0.514954 -0.000122 0.000014 -0.000000 0.000000 39 H 0.000015 -0.000122 0.514978 -0.003941 0.000000 0.000000 40 H -0.000127 0.000014 -0.003941 0.524470 -0.000000 0.000000 41 H 0.000000 -0.000000 0.000000 -0.000000 0.503003 -0.000111 42 H -0.000000 0.000000 0.000000 0.000000 -0.000111 0.513034 43 H 0.000000 -0.000000 -0.000000 -0.000000 0.000009 -0.004482 44 H -0.000000 0.000000 0.000000 -0.000000 -0.000023 0.000000 45 H -0.000000 0.000000 0.000000 -0.000002 -0.000014 0.000000 46 H 0.000000 -0.000000 -0.000000 0.000063 0.000039 -0.000000 47 H 0.000000 -0.000000 0.000000 0.000000 0.000002 -0.000000 48 H 0.000000 0.000000 0.000000 -0.000000 -0.000001 0.000000 43 44 45 46 47 48 1 S 0.000000 0.000157 -0.000997 0.000147 0.002577 -0.000234 2 F -0.000229 0.012548 0.000140 -0.000005 -0.000001 0.000036 3 F -0.000017 -0.000000 -0.000000 0.000000 0.000000 -0.000000 4 O 0.000000 0.003256 -0.002273 0.010787 0.000189 0.000007 5 N -0.000000 -0.033501 -0.034243 -0.000002 0.000001 -0.000000 6 N 0.000000 0.002861 0.004605 -0.000000 -0.000000 -0.000000 7 N 0.000000 0.000118 -0.000210 0.000000 0.000000 -0.000000 8 N 0.000000 0.000204 0.002544 0.004332 -0.000276 0.000112 9 N 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 10 C -0.000000 -0.000217 0.000035 -0.000000 -0.000000 -0.000000 11 C -0.000003 -0.000351 0.003918 -0.000000 -0.000000 0.000001 12 C 0.000006 0.375362 0.383052 0.000426 -0.000072 0.000056 13 C -0.000124 -0.032784 -0.034633 -0.007024 0.004691 -0.008906 14 C 0.000001 0.001221 -0.009292 -0.035812 -0.031121 -0.031035 15 C 0.000001 -0.000094 0.000019 0.390896 0.388557 0.386866 16 C -0.000000 0.000370 0.004658 -0.008602 -0.003359 0.005823 17 C 0.000000 0.000000 -0.000087 -0.000005 -0.000099 0.000001 18 C -0.000000 -0.000013 0.000736 0.000055 -0.000035 -0.000000 19 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 20 C -0.000000 -0.000000 -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 0.005628 -0.009227 0.005810 -0.001840 0.000062 0.007792 27 C 0.000231 -0.000177 -0.000079 0.000454 0.000015 0.000091 28 C 0.002616 0.000009 0.000000 0.000001 0.000001 -0.000092 29 C -0.027026 -0.000013 -0.000000 -0.000001 -0.000000 -0.000019 30 C 0.367260 0.000291 -0.000001 0.000004 -0.000000 -0.000066 31 C -0.027151 0.000550 0.000065 0.000051 0.000056 0.001261 32 H 0.000000 0.000005 -0.000015 -0.000000 -0.000000 -0.000000 33 H 0.000022 0.000708 -0.000074 -0.000000 0.000000 0.000000 34 H -0.000000 0.000063 0.002788 0.000147 -0.000049 -0.000034 35 H 0.000005 0.000819 0.000112 0.004644 -0.003321 -0.003210 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 -0.000002 0.000063 0.000000 -0.000000 41 H 0.000009 -0.000023 -0.000014 0.000039 0.000002 -0.000001 42 H -0.004482 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.511560 0.000003 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000003 0.522937 -0.018541 -0.000011 -0.000001 -0.000006 45 H -0.000000 -0.018541 0.520679 -0.000011 -0.000002 -0.000002 46 H 0.000000 -0.000011 -0.000011 0.548710 -0.026175 -0.025009 47 H -0.000000 -0.000001 -0.000002 -0.026175 0.553206 -0.025181 48 H -0.000001 -0.000006 -0.000002 -0.025009 -0.025181 0.550748 Mulliken charges: 1 1 S 0.323885 2 F -0.302883 3 F -0.308699 4 O -0.612243 5 N -0.297940 6 N -0.289720 7 N -0.524725 8 N -0.530646 9 N -0.511494 10 C 0.192364 11 C 0.277763 12 C -0.090715 13 C 0.263560 14 C -0.152937 15 C -0.340589 16 C 0.063320 17 C -0.384975 18 C 0.252983 19 C 0.259447 20 C 0.069452 21 C -0.151817 22 C -0.110259 23 C 0.042419 24 C -0.106446 25 C -0.142201 26 C -0.038378 27 C -0.173591 28 C 0.346449 29 C -0.175761 30 C -0.170435 31 C 0.306548 32 H 0.161461 33 H 0.180510 34 H 0.362686 35 H 0.154877 36 H 0.204156 37 H 0.155693 38 H 0.172625 39 H 0.172682 40 H 0.163564 41 H 0.178282 42 H 0.170108 43 H 0.171693 44 H 0.173479 45 H 0.171360 46 H 0.143756 47 H 0.140335 48 H 0.141001 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.323885 2 F -0.302883 3 F -0.308699 4 O -0.249557 5 N -0.297940 6 N -0.289720 7 N -0.524725 8 N -0.530646 9 N -0.511494 10 C 0.353825 11 C 0.458272 12 C 0.254125 13 C 0.263560 14 C 0.001941 15 C 0.084503 16 C 0.063320 17 C -0.180819 18 C 0.252983 19 C 0.259447 20 C 0.069452 21 C 0.003876 22 C 0.062366 23 C 0.042419 24 C 0.066236 25 C 0.021362 26 C -0.038378 27 C 0.004692 28 C 0.346449 29 C -0.005654 30 C 0.001258 31 C 0.306548 Electronic spatial extent (au): = 99941.9824 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.7041 Y= 0.5992 Z= -2.7636 Tot= 11.0714 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.0648 YY= -194.4354 ZZ= -226.3334 XY= -88.7152 XZ= -80.1527 YZ= -5.3543 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.2131 YY= 11.8425 ZZ= -20.0555 XY= -88.7152 XZ= -80.1527 YZ= -5.3543 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -278.7961 YYY= -5050.0313 ZZZ= -3812.6999 XYY= -929.6054 XXY= -1657.3986 XXZ= -1183.3869 XZZ= -904.2826 YZZ= -1530.2677 YYZ= -1183.8247 XYZ= -502.7837 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3982.4848 YYYY= -92542.9943 ZZZZ= -57722.4317 XXXY= -2071.8107 XXXZ= -2611.4295 YYYX= -10960.8292 YYYZ= -26749.4096 ZZZX= -11391.6646 ZZZY= -23477.8069 XXYY= -15933.2102 XXZZ= -10564.7649 YYZZ= -21432.4100 XXYZ= -8270.8296 YYXZ= -4490.4576 ZZXY= -4914.5876 N-N= 3.126920314670D+03 E-N=-1.045389818578D+04 KE= 1.782433402328D+03 ONLY THE DAY DAWNS TO WHICH YOU ARE AWAKE. -- THOREAU Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Wed Jan 10 17:33:00 2024. Job cpu time: 2 days 4 hours 49 minutes 36.7 seconds. Elapsed time: 0 days 13 hours 14 minutes 5.4 seconds. File lengths (MBytes): RWF= 389 Int= 0 D2E= 0 Chk= 29 Scr= 1